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 2zra_1_A DATA FIRST_RESID 6 DATA SEQUENCE PDREKALELA MAQIDKNFGK GSVMRLGEEV RQPISVIPTG SISLDVALGI DATA SEQUENCE GGLPRGRVIE IYGPESSGKT TVALHAVANA QAAGGIAAFI DAEHALDPEY DATA SEQUENCE AKKLGVDTDS LLVSQPDTGE QALEIADMLV RSGALDIIVI DSVAALVPRA DATA SEQUENCE EIEGEMGXXH VGLQARLMSQ ALRKMTGALN NSGTTAIFIN ELRXXXXXXX DATA SEQUENCE XXXXXXTGGK ALKFYASVRL DVRRIETLKD GTDAVGNRTR VKVVKNKVSP DATA SEQUENCE PFKQAEFDIL YGQGISREGS LIDMGVEHGF IRKSGSWFTY EGEQLGQGKE DATA SEQUENCE NARKFLLENT DVANEIEKKI KEKLG 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.303 177.300 0.006 0.000 1.155 6 P CA 0.000 63.103 63.100 0.005 0.000 0.800 6 P CB 0.000 31.703 31.700 0.006 0.000 0.726 7 D N 0.772 121.176 120.400 0.006 0.000 2.375 7 D HA 0.261 4.899 4.640 -0.004 0.000 0.259 7 D C 1.110 177.415 176.300 0.008 0.000 1.235 7 D CA -0.541 53.463 54.000 0.006 0.000 0.924 7 D CB 0.934 41.738 40.800 0.006 0.000 1.143 7 D HN 0.182 nan 8.370 nan 0.000 0.529 8 R N 1.353 121.858 120.500 0.008 0.000 2.179 8 R HA -0.216 4.122 4.340 -0.004 0.000 0.238 8 R C 1.289 177.596 176.300 0.010 0.000 1.119 8 R CA 1.523 57.629 56.100 0.010 0.000 0.915 8 R CB -0.167 30.139 30.300 0.010 0.000 0.870 8 R HN 0.506 nan 8.270 nan 0.000 0.432 9 E N 0.192 120.398 120.200 0.010 0.000 2.118 9 E HA -0.195 4.153 4.350 -0.004 0.000 0.195 9 E C 2.309 178.915 176.600 0.010 0.000 0.992 9 E CA 1.982 58.389 56.400 0.011 0.000 0.804 9 E CB -0.233 29.473 29.700 0.010 0.000 0.741 9 E HN 0.492 nan 8.360 nan 0.000 0.458 10 K N 0.816 121.222 120.400 0.009 0.000 2.148 10 K HA 0.120 4.438 4.320 -0.004 0.000 0.204 10 K C 2.169 178.774 176.600 0.008 0.000 1.050 10 K CA 1.370 57.662 56.287 0.008 0.000 0.942 10 K CB -0.682 31.822 32.500 0.006 0.000 0.724 10 K HN 0.205 nan 8.250 nan 0.000 0.446 11 A N 0.350 123.175 122.820 0.009 0.000 1.929 11 A HA 0.173 4.491 4.320 -0.004 0.000 0.216 11 A C 2.327 179.918 177.584 0.012 0.000 1.176 11 A CA 1.475 53.517 52.037 0.010 0.000 0.628 11 A CB -0.274 18.732 19.000 0.010 0.000 0.816 11 A HN 0.454 nan 8.150 nan 0.000 0.444 12 L N -0.071 121.160 121.223 0.014 0.000 2.056 12 L HA -0.087 4.251 4.340 -0.004 0.000 0.207 12 L C 2.135 179.015 176.870 0.017 0.000 1.078 12 L CA 2.096 56.946 54.840 0.017 0.000 0.749 12 L CB -0.663 41.407 42.059 0.018 0.000 0.901 12 L HN 0.339 nan 8.230 nan 0.000 0.433 13 E N -0.400 119.809 120.200 0.014 0.000 2.077 13 E HA -0.227 4.121 4.350 -0.004 0.000 0.193 13 E C 2.203 178.809 176.600 0.011 0.000 0.989 13 E CA 1.314 57.722 56.400 0.013 0.000 0.800 13 E CB -0.648 29.058 29.700 0.011 0.000 0.746 13 E HN 0.405 nan 8.360 nan 0.000 0.452 14 L N 1.061 122.290 121.223 0.009 0.000 2.079 14 L HA -0.141 4.196 4.340 -0.004 0.000 0.210 14 L C 2.164 179.039 176.870 0.007 0.000 1.081 14 L CA 1.992 56.836 54.840 0.006 0.000 0.752 14 L CB -0.785 41.277 42.059 0.005 0.000 0.896 14 L HN 0.047 nan 8.230 nan 0.000 0.433 15 A N -0.539 122.289 122.820 0.013 0.000 1.835 15 A HA -0.257 4.061 4.320 -0.004 0.000 0.215 15 A C 2.252 179.851 177.584 0.025 0.000 1.199 15 A CA 2.267 54.316 52.037 0.020 0.000 0.615 15 A CB -0.634 18.381 19.000 0.026 0.000 0.838 15 A HN 0.499 nan 8.150 nan 0.000 0.444 16 M N -0.294 119.322 119.600 0.028 0.000 2.088 16 M HA -0.253 4.224 4.480 -0.004 0.000 0.256 16 M C 2.540 178.855 176.300 0.024 0.000 1.071 16 M CA 1.837 57.157 55.300 0.033 0.000 1.097 16 M CB -0.716 31.902 32.600 0.029 0.000 1.315 16 M HN 0.488 nan 8.290 nan 0.000 0.406 17 A N -0.116 122.711 122.820 0.012 0.000 1.903 17 A HA -0.300 4.018 4.320 -0.004 0.000 0.219 17 A C 2.037 179.613 177.584 -0.013 0.000 1.191 17 A CA 2.399 54.437 52.037 0.002 0.000 0.638 17 A CB -0.932 18.067 19.000 -0.001 0.000 0.823 17 A HN 0.543 nan 8.150 nan 0.000 0.451 18 Q N -0.231 119.559 119.800 -0.017 0.000 2.167 18 Q HA -0.027 4.311 4.340 -0.004 0.000 0.202 18 Q C 1.752 177.708 176.000 -0.073 0.000 0.970 18 Q CA 1.555 57.330 55.803 -0.046 0.000 0.855 18 Q CB -0.430 28.285 28.738 -0.038 0.000 0.911 18 Q HN 0.716 nan 8.270 nan 0.000 0.438 19 I N 0.293 120.856 120.570 -0.011 0.000 2.142 19 I HA -0.282 3.886 4.170 -0.004 0.000 0.240 19 I C 1.494 177.633 176.117 0.037 0.000 1.078 19 I CA 1.583 62.913 61.300 0.049 0.000 1.343 19 I CB -0.271 37.811 38.000 0.136 0.000 1.046 19 I HN 0.212 nan 8.210 nan 0.000 0.405 20 D N 0.597 121.019 120.400 0.037 0.000 2.144 20 D HA -0.209 4.428 4.640 -0.004 0.000 0.199 20 D C 2.097 178.384 176.300 -0.021 0.000 0.984 20 D CA 1.087 55.109 54.000 0.038 0.000 0.834 20 D CB -0.125 40.692 40.800 0.030 0.000 0.955 20 D HN 0.195 nan 8.370 nan 0.000 0.465 21 K N 0.293 120.653 120.400 -0.067 0.000 2.057 21 K HA -0.121 4.197 4.320 -0.004 0.000 0.207 21 K C 1.565 178.058 176.600 -0.180 0.000 1.049 21 K CA 1.307 57.537 56.287 -0.095 0.000 0.931 21 K CB -0.006 32.440 32.500 -0.090 0.000 0.714 21 K HN 0.060 nan 8.250 nan 0.000 0.440 22 N N -1.066 117.423 118.700 -0.351 0.000 2.270 22 N HA -0.069 4.669 4.740 -0.004 0.000 0.181 22 N C 0.350 175.397 175.510 -0.771 0.000 1.016 22 N CA 1.056 53.691 53.050 -0.691 0.000 0.870 22 N CB 0.178 37.977 38.487 -1.147 0.000 0.979 22 N HN 0.117 nan 8.380 nan 0.000 0.431 23 F N -0.706 119.247 119.950 0.005 0.000 2.772 23 F HA 0.457 4.982 4.527 -0.002 0.000 0.316 23 F C 0.801 176.606 175.800 0.009 0.000 1.114 23 F CA -0.329 57.674 58.000 0.005 0.000 1.191 23 F CB 0.590 39.593 39.000 0.004 0.000 1.065 23 F HN -0.108 nan 8.300 nan 0.000 0.534 24 G N 1.168 110.034 108.800 0.110 0.000 2.650 24 G HA2 -0.128 3.830 3.960 -0.004 0.000 0.686 24 G HA3 -0.128 3.830 3.960 -0.004 0.000 0.686 24 G C -0.709 174.233 174.900 0.070 0.000 1.205 24 G CA -1.347 43.801 45.100 0.080 0.000 0.781 24 G HN 0.096 nan 8.290 nan 0.000 0.648 25 K N 0.373 120.800 120.400 0.044 0.000 2.382 25 K HA 0.445 4.762 4.320 -0.004 0.000 0.275 25 K C 1.447 178.070 176.600 0.039 0.000 1.009 25 K CA 1.025 57.333 56.287 0.035 0.000 0.970 25 K CB 0.895 33.409 32.500 0.023 0.000 0.934 25 K HN 2.220 nan 8.250 nan 0.000 0.479 26 G N 1.281 110.102 108.800 0.035 0.000 2.175 26 G HA2 -0.291 3.667 3.960 -0.004 0.000 0.244 26 G HA3 -0.291 3.667 3.960 -0.004 0.000 0.244 26 G C 1.064 175.985 174.900 0.036 0.000 0.982 26 G CA 0.412 45.527 45.100 0.025 0.000 0.641 26 G HN 0.555 nan 8.290 nan 0.000 0.527 27 S N -1.359 114.382 115.700 0.069 0.000 2.374 27 S HA 0.178 4.646 4.470 -0.004 0.000 0.227 27 S C 1.063 175.701 174.600 0.063 0.000 1.037 27 S CA 1.608 59.863 58.200 0.091 0.000 1.024 27 S CB 0.128 63.440 63.200 0.187 0.000 0.861 27 S HN 1.599 nan 8.310 nan 0.000 0.456 28 V N 1.477 121.427 119.914 0.059 0.000 3.049 28 V HA 0.785 4.903 4.120 -0.004 0.000 0.309 28 V C -1.668 174.446 176.094 0.033 0.000 1.148 28 V CA -1.082 61.246 62.300 0.046 0.000 0.990 28 V CB 2.038 33.896 31.823 0.059 0.000 1.039 28 V HN 0.472 nan 8.190 nan 0.000 0.430 29 M N 4.084 123.700 119.600 0.026 0.000 2.569 29 M HA 0.606 5.084 4.480 -0.004 0.000 0.287 29 M C -1.482 174.833 176.300 0.024 0.000 1.130 29 M CA -0.818 54.494 55.300 0.020 0.000 0.885 29 M CB 1.885 34.490 32.600 0.008 0.000 1.759 29 M HN 0.539 nan 8.290 nan 0.000 0.515 30 R N 1.459 121.974 120.500 0.026 0.000 2.543 30 R HA 0.380 4.717 4.340 -0.004 0.000 0.277 30 R C 0.825 177.144 176.300 0.032 0.000 1.074 30 R CA -0.293 55.827 56.100 0.032 0.000 1.076 30 R CB 0.919 31.236 30.300 0.029 0.000 0.993 30 R HN 0.735 nan 8.270 nan 0.000 0.459 31 L N 1.652 122.904 121.223 0.048 0.000 2.046 31 L HA -0.142 4.196 4.340 -0.004 0.000 0.208 31 L C 2.328 179.223 176.870 0.042 0.000 1.077 31 L CA 1.737 56.610 54.840 0.055 0.000 0.747 31 L CB -0.552 41.564 42.059 0.095 0.000 0.896 31 L HN 0.928 nan 8.230 nan 0.000 0.432 32 G N -0.702 108.121 108.800 0.039 0.000 2.471 32 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.219 32 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.219 32 G C 0.673 175.589 174.900 0.026 0.000 1.125 32 G CA -0.220 44.900 45.100 0.033 0.000 0.775 32 G HN 0.417 nan 8.290 nan 0.000 0.548 33 E N 0.739 120.953 120.200 0.023 0.000 2.653 33 E HA -0.032 4.316 4.350 -0.004 0.000 0.264 33 E C -0.591 176.019 176.600 0.016 0.000 0.949 33 E CA 0.353 56.764 56.400 0.018 0.000 0.953 33 E CB 0.170 29.879 29.700 0.015 0.000 0.925 33 E HN 0.331 nan 8.360 nan 0.000 0.475 34 E N 3.458 123.668 120.200 0.016 0.000 2.102 34 E HA 0.217 4.565 4.350 -0.004 0.000 0.263 34 E C -1.053 175.554 176.600 0.012 0.000 0.894 34 E CA -0.688 55.722 56.400 0.016 0.000 0.746 34 E CB 1.620 31.332 29.700 0.021 0.000 1.129 34 E HN 0.281 nan 8.360 nan 0.000 0.416 35 V N 2.609 122.528 119.914 0.008 0.000 2.732 35 V HA 0.324 4.442 4.120 -0.004 0.000 0.297 35 V C 0.914 177.012 176.094 0.006 0.000 1.060 35 V CA -0.312 61.991 62.300 0.006 0.000 1.038 35 V CB 1.044 32.867 31.823 0.001 0.000 1.003 35 V HN 0.753 nan 8.190 nan 0.000 0.481 36 R N 4.001 124.505 120.500 0.006 0.000 2.370 36 R HA 0.240 4.578 4.340 -0.004 0.000 0.309 36 R C 0.266 176.568 176.300 0.004 0.000 1.059 36 R CA -0.401 55.702 56.100 0.006 0.000 0.981 36 R CB -0.469 29.835 30.300 0.006 0.000 0.972 36 R HN 0.787 nan 8.270 nan 0.000 0.437 37 Q N 2.766 122.567 119.800 0.003 0.000 2.421 37 Q HA 0.281 4.619 4.340 -0.004 0.000 0.255 37 Q C -1.741 174.258 176.000 -0.001 0.000 1.013 37 Q CA -1.120 54.683 55.803 -0.000 0.000 0.895 37 Q CB 0.705 29.442 28.738 -0.002 0.000 1.271 37 Q HN 0.766 nan 8.270 nan 0.000 0.460 38 P HA 0.486 nan 4.420 nan 0.000 0.288 38 P C -0.814 176.483 177.300 -0.004 0.000 1.297 38 P CA -0.659 62.439 63.100 -0.003 0.000 0.864 38 P CB 0.697 32.396 31.700 -0.002 0.000 1.237 39 I N -0.547 120.021 120.570 -0.003 0.000 2.260 39 I HA 0.331 4.499 4.170 -0.004 0.000 0.297 39 I C 0.693 176.807 176.117 -0.006 0.000 1.143 39 I CA -0.607 60.690 61.300 -0.004 0.000 1.271 39 I CB -1.488 36.510 38.000 -0.003 0.000 1.461 39 I HN 0.437 nan 8.210 nan 0.000 0.530 40 S N 3.029 118.724 115.700 -0.009 0.000 3.578 40 S HA -0.048 4.420 4.470 -0.004 0.000 0.449 40 S C 0.393 174.985 174.600 -0.012 0.000 0.853 40 S CA 0.437 58.630 58.200 -0.012 0.000 1.348 40 S CB -2.242 60.951 63.200 -0.012 0.000 0.907 40 S HN 2.388 nan 8.310 nan 0.000 0.627 41 V N 0.360 120.265 119.914 -0.014 0.000 3.766 41 V HA 0.440 4.558 4.120 -0.004 0.000 0.286 41 V C 0.848 176.931 176.094 -0.019 0.000 1.055 41 V CA -0.364 61.927 62.300 -0.015 0.000 1.060 41 V CB 0.478 32.291 31.823 -0.018 0.000 1.210 41 V HN 0.572 nan 8.190 nan 0.000 0.457 42 I N 1.008 121.566 120.570 -0.020 0.000 2.371 42 I HA 0.367 4.535 4.170 -0.004 0.000 0.282 42 I C -2.500 173.597 176.117 -0.034 0.000 1.031 42 I CA -1.901 59.385 61.300 -0.023 0.000 1.180 42 I CB 1.227 39.218 38.000 -0.015 0.000 1.336 42 I HN 0.472 nan 8.210 nan 0.000 0.467 43 P HA -0.109 nan 4.420 nan 0.000 0.253 43 P C 1.072 178.324 177.300 -0.081 0.000 1.159 43 P CA 0.644 63.701 63.100 -0.071 0.000 0.779 43 P CB 0.411 32.063 31.700 -0.080 0.000 0.745 44 T N 3.053 117.552 114.554 -0.091 0.000 2.996 44 T HA -0.029 4.319 4.350 -0.004 0.000 0.271 44 T C 1.563 176.150 174.700 -0.188 0.000 1.126 44 T CA 1.782 63.824 62.100 -0.097 0.000 1.103 44 T CB -0.879 67.939 68.868 -0.083 0.000 0.870 44 T HN 0.692 nan 8.240 nan 0.000 0.528 45 G N -0.010 108.627 108.800 -0.271 0.000 2.194 45 G HA2 -0.201 3.757 3.960 -0.004 0.000 0.236 45 G HA3 -0.201 3.757 3.960 -0.004 0.000 0.236 45 G C 0.293 174.843 174.900 -0.583 0.000 0.987 45 G CA 0.428 45.213 45.100 -0.524 0.000 0.635 45 G HN 0.862 nan 8.290 nan 0.000 0.520 46 S N -0.073 115.358 115.700 -0.449 0.000 2.707 46 S HA 0.662 5.130 4.470 -0.004 0.000 0.312 46 S C 1.636 176.094 174.600 -0.237 0.000 1.116 46 S CA -0.224 57.702 58.200 -0.457 0.000 1.078 46 S CB 0.673 63.481 63.200 -0.653 0.000 0.997 46 S HN 0.332 nan 8.310 nan 0.000 0.477 47 I N 3.850 124.299 120.570 -0.201 0.000 2.099 47 I HA -0.213 3.955 4.170 -0.004 0.000 0.239 47 I C 2.746 178.804 176.117 -0.097 0.000 1.066 47 I CA 1.732 62.943 61.300 -0.147 0.000 1.324 47 I CB -0.721 37.184 38.000 -0.158 0.000 1.037 47 I HN 0.785 nan 8.210 nan 0.000 0.401 48 S N 1.655 117.321 115.700 -0.057 0.000 2.359 48 S HA -0.269 4.199 4.470 -0.004 0.000 0.222 48 S C 2.019 176.634 174.600 0.024 0.000 1.038 48 S CA 1.536 59.735 58.200 -0.001 0.000 1.051 48 S CB -1.158 62.082 63.200 0.067 0.000 0.944 48 S HN 0.372 nan 8.310 nan 0.000 0.433 49 L N 2.750 124.010 121.223 0.061 0.000 2.012 49 L HA -0.129 4.208 4.340 -0.004 0.000 0.210 49 L C 1.895 178.766 176.870 0.001 0.000 1.073 49 L CA 2.102 56.980 54.840 0.063 0.000 0.748 49 L CB -1.295 40.825 42.059 0.101 0.000 0.891 49 L HN 0.209 nan 8.230 nan 0.000 0.431 50 D N -0.727 119.649 120.400 -0.040 0.000 2.158 50 D HA -0.183 4.455 4.640 -0.004 0.000 0.197 50 D C 2.215 178.494 176.300 -0.034 0.000 0.995 50 D CA 1.872 55.843 54.000 -0.050 0.000 0.846 50 D CB -0.037 40.716 40.800 -0.079 0.000 0.941 50 D HN 0.358 nan 8.370 nan 0.000 0.456 51 V N 1.463 121.358 119.914 -0.031 0.000 2.323 51 V HA -0.166 3.952 4.120 -0.004 0.000 0.244 51 V C 2.615 178.710 176.094 0.002 0.000 1.041 51 V CA 1.568 63.857 62.300 -0.017 0.000 1.025 51 V CB -0.789 31.022 31.823 -0.021 0.000 0.656 51 V HN 0.148 nan 8.190 nan 0.000 0.451 52 A N -0.133 122.694 122.820 0.011 0.000 1.940 52 A HA -0.189 4.129 4.320 -0.004 0.000 0.219 52 A C 2.176 179.761 177.584 0.003 0.000 1.176 52 A CA 1.809 53.857 52.037 0.018 0.000 0.631 52 A CB -0.634 18.384 19.000 0.030 0.000 0.814 52 A HN 0.513 nan 8.150 nan 0.000 0.446 53 L N -1.269 119.952 121.223 -0.004 0.000 2.456 53 L HA 0.027 4.365 4.340 -0.004 0.000 0.224 53 L C 2.003 178.864 176.870 -0.016 0.000 1.148 53 L CA 0.748 55.580 54.840 -0.014 0.000 0.825 53 L CB -0.311 41.740 42.059 -0.014 0.000 0.937 53 L HN 0.617 nan 8.230 nan 0.000 0.450 54 G N 0.849 109.643 108.800 -0.009 0.000 2.189 54 G HA2 -0.342 3.615 3.960 -0.004 0.000 0.267 54 G HA3 -0.342 3.615 3.960 -0.004 0.000 0.267 54 G C 0.806 175.701 174.900 -0.008 0.000 0.975 54 G CA 0.736 45.832 45.100 -0.006 0.000 0.644 54 G HN 0.590 nan 8.290 nan 0.000 0.537 55 I N -4.393 116.169 120.570 -0.013 0.000 3.994 55 I HA 0.593 4.761 4.170 -0.004 0.000 0.323 55 I C 1.436 177.542 176.117 -0.019 0.000 1.501 55 I CA 0.291 61.583 61.300 -0.013 0.000 1.112 55 I CB 0.461 38.455 38.000 -0.011 0.000 1.254 55 I HN 1.059 nan 8.210 nan 0.000 0.495 56 G N 0.943 109.729 108.800 -0.024 0.000 2.184 56 G HA2 -0.024 3.934 3.960 -0.004 0.000 0.264 56 G HA3 -0.024 3.934 3.960 -0.004 0.000 0.264 56 G C 0.463 175.339 174.900 -0.040 0.000 0.975 56 G CA 0.067 45.146 45.100 -0.036 0.000 0.642 56 G HN 1.430 nan 8.290 nan 0.000 0.536 57 G N -1.707 107.074 108.800 -0.031 0.000 2.324 57 G HA2 0.502 4.460 3.960 -0.004 0.000 0.293 57 G HA3 0.502 4.460 3.960 -0.004 0.000 0.293 57 G C -0.466 174.423 174.900 -0.019 0.000 1.297 57 G CA -0.511 44.570 45.100 -0.031 0.000 0.853 57 G HN 0.902 nan 8.290 nan 0.000 0.535 58 L N 1.857 123.071 121.223 -0.016 0.000 2.485 58 L HA 0.303 4.640 4.340 -0.004 0.000 0.275 58 L C -1.605 175.262 176.870 -0.005 0.000 1.207 58 L CA -1.229 53.607 54.840 -0.006 0.000 0.855 58 L CB 0.527 42.584 42.059 -0.002 0.000 1.114 58 L HN 0.321 nan 8.230 nan 0.000 0.485 59 P HA 0.201 nan 4.420 nan 0.000 0.281 59 P C -0.829 176.476 177.300 0.007 0.000 1.252 59 P CA -0.439 62.664 63.100 0.004 0.000 0.778 59 P CB 0.876 32.581 31.700 0.009 0.000 0.895 60 R N 1.388 121.891 120.500 0.005 0.000 2.679 60 R HA 0.379 4.717 4.340 -0.004 0.000 0.269 60 R C 1.259 177.567 176.300 0.013 0.000 1.076 60 R CA 0.561 56.664 56.100 0.005 0.000 1.160 60 R CB -0.172 30.129 30.300 0.001 0.000 1.054 60 R HN 0.821 nan 8.270 nan 0.000 0.507 61 G N 1.140 109.948 108.800 0.013 0.000 2.153 61 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.252 61 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.252 61 G C -0.062 174.860 174.900 0.036 0.000 0.994 61 G CA 0.124 45.237 45.100 0.022 0.000 0.698 61 G HN 0.382 nan 8.290 nan 0.000 0.521 62 R N -1.115 119.408 120.500 0.039 0.000 2.892 62 R HA 0.679 5.017 4.340 -0.004 0.000 0.265 62 R C -0.146 176.201 176.300 0.079 0.000 1.025 62 R CA -0.838 55.298 56.100 0.060 0.000 0.982 62 R CB 1.576 31.907 30.300 0.051 0.000 1.185 62 R HN 0.164 nan 8.270 nan 0.000 0.484 63 V N 2.834 122.821 119.914 0.121 0.000 2.432 63 V HA 0.342 4.460 4.120 -0.004 0.000 0.275 63 V C -0.019 176.172 176.094 0.163 0.000 1.043 63 V CA -0.513 61.897 62.300 0.184 0.000 0.925 63 V CB 1.133 33.103 31.823 0.245 0.000 0.985 63 V HN 0.436 nan 8.190 nan 0.000 0.466 64 I N 4.192 124.861 120.570 0.165 0.000 2.436 64 I HA 0.407 4.575 4.170 -0.004 0.000 0.289 64 I C -0.007 176.219 176.117 0.181 0.000 1.010 64 I CA -0.224 61.151 61.300 0.124 0.000 1.098 64 I CB 1.822 39.858 38.000 0.061 0.000 1.266 64 I HN 0.697 nan 8.210 nan 0.000 0.434 65 E N 6.970 127.267 120.200 0.161 0.000 2.166 65 E HA 0.590 4.938 4.350 -0.004 0.000 0.275 65 E C -1.281 175.393 176.600 0.123 0.000 0.941 65 E CA -0.500 56.014 56.400 0.189 0.000 0.784 65 E CB 1.218 31.032 29.700 0.189 0.000 1.115 65 E HN 0.516 nan 8.360 nan 0.000 0.399 66 I N 6.343 126.990 120.570 0.127 0.000 2.495 66 I HA 0.220 4.388 4.170 -0.004 0.000 0.277 66 I C -0.875 175.314 176.117 0.120 0.000 1.045 66 I CA -0.935 60.401 61.300 0.059 0.000 1.135 66 I CB 0.239 38.272 38.000 0.055 0.000 1.241 66 I HN 0.490 nan 8.210 nan 0.000 0.469 67 Y N 4.555 124.885 120.300 0.050 0.000 2.534 67 Y HA 0.992 5.542 4.550 -0.000 0.000 0.329 67 Y C 0.218 176.137 175.900 0.032 0.000 1.154 67 Y CA -1.258 56.865 58.100 0.038 0.000 1.192 67 Y CB 1.547 40.022 38.460 0.025 0.000 1.275 67 Y HN 0.586 nan 8.280 nan 0.000 0.491 68 G N 0.528 109.564 108.800 0.393 0.000 2.352 68 G HA2 0.349 4.307 3.960 -0.004 0.000 0.302 68 G HA3 0.349 4.307 3.960 -0.004 0.000 0.302 68 G C -3.530 171.456 174.900 0.145 0.000 1.370 68 G CA -1.266 43.983 45.100 0.248 0.000 0.918 68 G HN 0.563 nan 8.290 nan 0.000 0.610 69 P HA 0.276 nan 4.420 nan 0.000 0.274 69 P C -0.150 177.180 177.300 0.050 0.000 1.260 69 P CA -0.450 62.685 63.100 0.058 0.000 0.793 69 P CB 0.503 32.228 31.700 0.042 0.000 1.048 70 E N -0.068 120.153 120.200 0.035 0.000 2.383 70 E HA 0.115 4.463 4.350 -0.004 0.000 0.264 70 E C -0.457 176.158 176.600 0.024 0.000 1.050 70 E CA -0.096 56.321 56.400 0.029 0.000 0.896 70 E CB -0.157 29.555 29.700 0.020 0.000 0.982 70 E HN 0.421 nan 8.360 nan 0.000 0.424 71 S N 0.924 116.637 115.700 0.021 0.000 3.361 71 S HA -0.216 4.251 4.470 -0.004 0.000 0.288 71 S C 0.808 175.422 174.600 0.024 0.000 1.269 71 S CA 1.113 59.322 58.200 0.015 0.000 0.976 71 S CB -2.122 61.081 63.200 0.005 0.000 1.162 71 S HN 0.756 nan 8.310 nan 0.000 0.643 72 S N 0.123 115.843 115.700 0.034 0.000 2.524 72 S HA 0.476 4.943 4.470 -0.004 0.000 0.216 72 S C 1.585 176.217 174.600 0.053 0.000 0.987 72 S CA 0.811 59.029 58.200 0.029 0.000 0.909 72 S CB 0.564 63.779 63.200 0.025 0.000 0.781 72 S HN 2.044 nan 8.310 nan 0.000 0.521 73 G N 1.412 110.262 108.800 0.083 0.000 2.168 73 G HA2 -0.228 3.729 3.960 -0.004 0.000 0.197 73 G HA3 -0.228 3.729 3.960 -0.004 0.000 0.197 73 G C 0.698 175.693 174.900 0.159 0.000 0.997 73 G CA 0.194 45.379 45.100 0.142 0.000 0.658 73 G HN 0.472 nan 8.290 nan 0.000 0.513 74 K N -0.023 120.447 120.400 0.118 0.000 1.991 74 K HA -0.064 4.254 4.320 -0.004 0.000 0.212 74 K C 2.582 179.258 176.600 0.127 0.000 1.049 74 K CA 1.988 58.343 56.287 0.114 0.000 0.932 74 K CB -0.467 32.088 32.500 0.092 0.000 0.717 74 K HN 0.296 nan 8.250 nan 0.000 0.441 75 T N 0.954 115.585 114.554 0.129 0.000 2.720 75 T HA -0.169 4.179 4.350 -0.004 0.000 0.268 75 T C 1.954 176.757 174.700 0.171 0.000 1.037 75 T CA 1.918 64.111 62.100 0.155 0.000 1.144 75 T CB -0.517 68.443 68.868 0.154 0.000 0.864 75 T HN 0.305 nan 8.240 nan 0.000 0.444 76 T N 2.063 116.732 114.554 0.192 0.000 2.580 76 T HA -0.146 4.202 4.350 -0.004 0.000 0.265 76 T C 2.179 176.975 174.700 0.160 0.000 1.063 76 T CA 1.574 63.802 62.100 0.213 0.000 1.170 76 T CB -0.812 68.218 68.868 0.269 0.000 0.863 76 T HN 0.158 nan 8.240 nan 0.000 0.418 77 V N 2.037 122.070 119.914 0.199 0.000 2.231 77 V HA -0.296 3.822 4.120 -0.004 0.000 0.250 77 V C 2.901 179.073 176.094 0.130 0.000 1.058 77 V CA 2.080 64.483 62.300 0.172 0.000 1.022 77 V CB -1.441 30.471 31.823 0.149 0.000 0.640 77 V HN 0.616 nan 8.190 nan 0.000 0.445 78 A N -0.476 122.410 122.820 0.110 0.000 1.917 78 A HA -0.225 4.092 4.320 -0.004 0.000 0.219 78 A C 2.230 179.866 177.584 0.087 0.000 1.182 78 A CA 2.271 54.361 52.037 0.088 0.000 0.633 78 A CB -0.620 18.435 19.000 0.092 0.000 0.819 78 A HN 0.535 nan 8.150 nan 0.000 0.448 79 L N -1.703 119.565 121.223 0.076 0.000 1.989 79 L HA -0.225 4.113 4.340 -0.004 0.000 0.211 79 L C 2.727 179.575 176.870 -0.036 0.000 1.071 79 L CA 1.620 56.461 54.840 0.003 0.000 0.749 79 L CB -0.913 41.100 42.059 -0.077 0.000 0.890 79 L HN 0.476 nan 8.230 nan 0.000 0.431 80 H N -0.110 118.935 119.070 -0.041 0.000 2.319 80 H HA -0.205 4.348 4.556 -0.004 0.000 0.297 80 H C 2.255 177.550 175.328 -0.055 0.000 1.097 80 H CA 1.694 57.698 56.048 -0.074 0.000 1.285 80 H CB -0.235 29.465 29.762 -0.103 0.000 1.368 80 H HN 0.400 nan 8.280 nan 0.000 0.495 81 A N 0.609 123.489 122.820 0.100 0.000 1.903 81 A HA -0.188 4.130 4.320 -0.004 0.000 0.219 81 A C 2.934 180.533 177.584 0.026 0.000 1.191 81 A CA 2.324 54.386 52.037 0.041 0.000 0.638 81 A CB -1.029 17.990 19.000 0.031 0.000 0.823 81 A HN 0.236 nan 8.150 nan 0.000 0.451 82 V N -0.183 119.748 119.914 0.029 0.000 2.261 82 V HA -0.248 3.870 4.120 -0.004 0.000 0.246 82 V C 3.028 179.124 176.094 0.003 0.000 1.047 82 V CA 2.004 64.316 62.300 0.019 0.000 1.015 82 V CB -1.628 30.216 31.823 0.035 0.000 0.642 82 V HN 0.690 nan 8.190 nan 0.000 0.446 83 A N 0.992 123.809 122.820 -0.006 0.000 1.873 83 A HA -0.370 3.948 4.320 -0.004 0.000 0.219 83 A C 2.078 179.657 177.584 -0.009 0.000 1.269 83 A CA 2.705 54.732 52.037 -0.017 0.000 0.671 83 A CB -1.186 17.803 19.000 -0.017 0.000 0.842 83 A HN 0.663 nan 8.150 nan 0.000 0.460 84 N N 0.151 118.851 118.700 0.001 0.000 2.037 84 N HA -0.255 4.482 4.740 -0.004 0.000 0.196 84 N C 1.995 177.497 175.510 -0.013 0.000 1.034 84 N CA 1.803 54.846 53.050 -0.011 0.000 0.861 84 N CB -0.532 37.945 38.487 -0.016 0.000 1.039 84 N HN 0.564 nan 8.380 nan 0.000 0.427 85 A N 1.398 124.213 122.820 -0.008 0.000 1.948 85 A HA -0.228 4.090 4.320 -0.004 0.000 0.220 85 A C 2.181 179.759 177.584 -0.010 0.000 1.177 85 A CA 1.547 53.578 52.037 -0.009 0.000 0.636 85 A CB -0.509 18.488 19.000 -0.005 0.000 0.815 85 A HN 0.424 nan 8.150 nan 0.000 0.449 86 Q N -1.306 118.488 119.800 -0.011 0.000 2.123 86 Q HA 0.097 4.435 4.340 -0.004 0.000 0.196 86 Q C 2.464 178.455 176.000 -0.016 0.000 0.958 86 Q CA 0.814 56.609 55.803 -0.013 0.000 0.841 86 Q CB -0.298 28.431 28.738 -0.015 0.000 0.915 86 Q HN 0.660 nan 8.270 nan 0.000 0.455 87 A N 1.452 124.261 122.820 -0.018 0.000 1.986 87 A HA -0.146 4.172 4.320 -0.004 0.000 0.220 87 A C 2.052 179.625 177.584 -0.019 0.000 1.171 87 A CA 1.650 53.674 52.037 -0.020 0.000 0.640 87 A CB -0.558 18.428 19.000 -0.023 0.000 0.811 87 A HN 0.351 nan 8.150 nan 0.000 0.451 88 A N -1.394 121.416 122.820 -0.017 0.000 2.291 88 A HA 0.430 4.748 4.320 -0.004 0.000 0.220 88 A C 1.640 179.216 177.584 -0.013 0.000 1.262 88 A CA 0.992 53.020 52.037 -0.016 0.000 0.867 88 A CB -1.380 17.611 19.000 -0.015 0.000 0.888 88 A HN 1.929 nan 8.150 nan 0.000 0.487 89 G N -1.453 107.339 108.800 -0.013 0.000 2.179 89 G HA2 -0.087 3.871 3.960 -0.004 0.000 0.257 89 G HA3 -0.087 3.871 3.960 -0.004 0.000 0.257 89 G C 0.643 175.537 174.900 -0.010 0.000 1.010 89 G CA 0.375 45.468 45.100 -0.011 0.000 0.736 89 G HN 1.402 nan 8.290 nan 0.000 0.513 90 G N -0.863 107.932 108.800 -0.010 0.000 2.448 90 G HA2 0.624 4.581 3.960 -0.004 0.000 0.285 90 G HA3 0.624 4.581 3.960 -0.004 0.000 0.285 90 G C 0.127 175.022 174.900 -0.007 0.000 1.176 90 G CA -0.868 44.227 45.100 -0.008 0.000 0.852 90 G HN 0.575 nan 8.290 nan 0.000 0.530 91 I N 1.030 121.597 120.570 -0.005 0.000 2.385 91 I HA 0.491 4.659 4.170 -0.004 0.000 0.294 91 I C 0.665 176.782 176.117 -0.000 0.000 0.988 91 I CA -0.501 60.798 61.300 -0.003 0.000 1.265 91 I CB 1.722 39.721 38.000 -0.002 0.000 1.388 91 I HN 0.521 nan 8.210 nan 0.000 0.480 92 A N 4.973 127.796 122.820 0.006 0.000 2.330 92 A HA 0.962 5.280 4.320 -0.004 0.000 0.329 92 A C -0.783 176.818 177.584 0.029 0.000 1.135 92 A CA -0.573 51.474 52.037 0.016 0.000 0.817 92 A CB 1.621 20.636 19.000 0.025 0.000 1.269 92 A HN 0.811 nan 8.150 nan 0.000 0.469 93 A N 0.253 123.096 122.820 0.038 0.000 2.427 93 A HA 0.685 5.003 4.320 -0.004 0.000 0.298 93 A C -1.540 176.103 177.584 0.097 0.000 1.036 93 A CA -0.277 51.792 52.037 0.054 0.000 0.701 93 A CB 0.839 19.845 19.000 0.010 0.000 1.250 93 A HN 1.376 nan 8.150 nan 0.000 0.412 94 F N 4.238 124.169 119.950 -0.031 0.000 2.434 94 F HA 0.538 5.062 4.527 -0.004 0.000 0.355 94 F C -0.725 175.064 175.800 -0.018 0.000 1.115 94 F CA -0.844 57.138 58.000 -0.030 0.000 1.010 94 F CB 1.024 40.015 39.000 -0.015 0.000 1.234 94 F HN 0.399 nan 8.300 nan 0.000 0.439 95 I N 4.705 125.162 120.570 -0.187 0.000 2.281 95 I HA 0.107 4.274 4.170 -0.004 0.000 0.293 95 I C -0.290 175.751 176.117 -0.127 0.000 1.085 95 I CA -0.198 61.048 61.300 -0.089 0.000 1.257 95 I CB 0.193 38.121 38.000 -0.119 0.000 1.430 95 I HN 0.523 nan 8.210 nan 0.000 0.489 96 D N 5.443 125.929 120.400 0.144 0.000 2.317 96 D HA 0.535 5.173 4.640 -0.004 0.000 0.234 96 D C 0.415 176.803 176.300 0.146 0.000 1.112 96 D CA -0.261 53.889 54.000 0.251 0.000 0.840 96 D CB 1.395 42.504 40.800 0.516 0.000 1.078 96 D HN 0.594 nan 8.370 nan 0.000 0.486 97 A N 3.986 126.811 122.820 0.009 0.000 2.609 97 A HA 0.189 4.507 4.320 -0.004 0.000 0.286 97 A C 0.986 178.376 177.584 -0.322 0.000 1.138 97 A CA -0.325 51.642 52.037 -0.116 0.000 0.960 97 A CB 0.316 19.285 19.000 -0.052 0.000 1.208 97 A HN 0.529 nan 8.150 nan 0.000 0.541 98 E N -0.605 119.424 120.200 -0.286 0.000 2.421 98 E HA 0.077 4.425 4.350 -0.004 0.000 0.209 98 E C -0.395 176.075 176.600 -0.216 0.000 0.871 98 E CA 0.147 56.400 56.400 -0.245 0.000 1.064 98 E CB 0.109 29.787 29.700 -0.036 0.000 1.075 98 E HN 0.591 nan 8.360 nan 0.000 0.513 99 H N -0.877 118.246 119.070 0.089 0.000 2.899 99 H HA -0.181 4.374 4.556 -0.003 0.000 0.282 99 H C 0.812 176.165 175.328 0.040 0.000 1.198 99 H CA 0.823 56.907 56.048 0.060 0.000 1.140 99 H CB -2.324 27.462 29.762 0.039 0.000 1.317 99 H HN 0.251 nan 8.280 nan 0.000 0.375 100 A N -0.196 122.704 122.820 0.134 0.000 2.303 100 A HA 0.243 4.561 4.320 -0.004 0.000 0.217 100 A C 1.191 178.797 177.584 0.037 0.000 1.205 100 A CA -0.134 51.947 52.037 0.074 0.000 0.875 100 A CB 0.447 19.484 19.000 0.061 0.000 0.910 100 A HN 0.169 nan 8.150 nan 0.000 0.501 101 L N 1.133 122.367 121.223 0.020 0.000 2.525 101 L HA 0.148 4.486 4.340 -0.004 0.000 0.278 101 L C -0.398 176.431 176.870 -0.068 0.000 1.218 101 L CA 0.458 55.245 54.840 -0.089 0.000 0.878 101 L CB 0.264 42.146 42.059 -0.295 0.000 1.127 101 L HN 0.220 nan 8.230 nan 0.000 0.492 102 D N 7.015 127.385 120.400 -0.050 0.000 2.458 102 D HA 0.280 4.918 4.640 -0.004 0.000 0.258 102 D C -1.866 174.437 176.300 0.005 0.000 1.134 102 D CA -1.824 52.166 54.000 -0.017 0.000 0.915 102 D CB 1.386 42.180 40.800 -0.010 0.000 1.028 102 D HN 0.395 nan 8.370 nan 0.000 0.508 103 P HA -0.150 nan 4.420 nan 0.000 0.219 103 P C 1.059 178.345 177.300 -0.024 0.000 1.146 103 P CA 0.698 63.763 63.100 -0.059 0.000 0.808 103 P CB 0.741 32.393 31.700 -0.079 0.000 0.779 104 E N -0.696 119.506 120.200 0.004 0.000 2.077 104 E HA -0.193 4.155 4.350 -0.004 0.000 0.193 104 E C 2.076 178.700 176.600 0.041 0.000 0.989 104 E CA 1.045 57.452 56.400 0.013 0.000 0.800 104 E CB -0.921 28.791 29.700 0.020 0.000 0.746 104 E HN 0.392 nan 8.360 nan 0.000 0.452 105 Y N 1.042 121.303 120.300 -0.065 0.000 2.220 105 Y HA -0.095 4.454 4.550 -0.003 0.000 0.291 105 Y C 2.198 178.042 175.900 -0.092 0.000 1.129 105 Y CA 1.429 59.488 58.100 -0.068 0.000 1.161 105 Y CB -0.406 38.017 38.460 -0.061 0.000 0.997 105 Y HN -0.006 nan 8.280 nan 0.000 0.522 106 A N 0.735 123.525 122.820 -0.050 0.000 1.883 106 A HA -0.247 4.071 4.320 -0.004 0.000 0.217 106 A C 2.297 179.754 177.584 -0.212 0.000 1.186 106 A CA 2.124 54.056 52.037 -0.175 0.000 0.624 106 A CB -0.740 18.197 19.000 -0.104 0.000 0.822 106 A HN 0.517 nan 8.150 nan 0.000 0.444 107 K N -0.623 119.694 120.400 -0.139 0.000 2.032 107 K HA -0.196 4.122 4.320 -0.004 0.000 0.209 107 K C 2.217 178.726 176.600 -0.153 0.000 1.048 107 K CA 1.836 58.051 56.287 -0.119 0.000 0.927 107 K CB -0.168 32.286 32.500 -0.077 0.000 0.712 107 K HN 0.491 nan 8.250 nan 0.000 0.441 108 K N 0.935 121.225 120.400 -0.184 0.000 2.211 108 K HA -0.093 4.225 4.320 -0.004 0.000 0.204 108 K C 1.585 178.020 176.600 -0.275 0.000 1.047 108 K CA 0.942 57.109 56.287 -0.200 0.000 0.935 108 K CB 0.069 32.459 32.500 -0.184 0.000 0.728 108 K HN 0.114 nan 8.250 nan 0.000 0.452 109 L N -0.374 120.600 121.223 -0.415 0.000 2.599 109 L HA 0.127 4.465 4.340 -0.004 0.000 0.230 109 L C 0.862 177.580 176.870 -0.254 0.000 1.141 109 L CA 0.521 55.082 54.840 -0.465 0.000 0.877 109 L CB 0.020 41.617 42.059 -0.771 0.000 1.009 109 L HN 0.562 nan 8.230 nan 0.000 0.447 110 G N 0.448 109.140 108.800 -0.181 0.000 2.140 110 G HA2 -0.207 3.751 3.960 -0.004 0.000 0.211 110 G HA3 -0.207 3.751 3.960 -0.004 0.000 0.211 110 G C -0.048 174.795 174.900 -0.094 0.000 1.013 110 G CA -0.144 44.892 45.100 -0.106 0.000 0.705 110 G HN 0.082 nan 8.290 nan 0.000 0.508 111 V N 0.369 120.214 119.914 -0.115 0.000 2.567 111 V HA 0.519 4.637 4.120 -0.004 0.000 0.289 111 V C 0.477 176.529 176.094 -0.070 0.000 1.049 111 V CA -0.046 62.202 62.300 -0.086 0.000 0.969 111 V CB 1.883 33.647 31.823 -0.098 0.000 0.995 111 V HN 0.377 nan 8.190 nan 0.000 0.471 112 D N 2.604 122.973 120.400 -0.051 0.000 2.522 112 D HA 0.101 4.739 4.640 -0.004 0.000 0.218 112 D C 1.545 177.820 176.300 -0.043 0.000 1.149 112 D CA 0.238 54.212 54.000 -0.043 0.000 0.981 112 D CB 0.814 41.594 40.800 -0.032 0.000 1.041 112 D HN 0.727 nan 8.370 nan 0.000 0.518 113 T N 0.028 114.550 114.554 -0.053 0.000 2.778 113 T HA -0.241 4.107 4.350 -0.004 0.000 0.269 113 T C 1.306 175.980 174.700 -0.043 0.000 1.050 113 T CA 1.136 63.201 62.100 -0.057 0.000 1.137 113 T CB -0.093 68.736 68.868 -0.065 0.000 0.860 113 T HN 0.187 nan 8.240 nan 0.000 0.468 114 D N 1.194 121.573 120.400 -0.035 0.000 2.144 114 D HA 0.019 4.657 4.640 -0.004 0.000 0.200 114 D C 2.226 178.514 176.300 -0.021 0.000 0.978 114 D CA 1.129 55.113 54.000 -0.027 0.000 0.833 114 D CB -0.298 40.487 40.800 -0.024 0.000 0.961 114 D HN 0.455 nan 8.370 nan 0.000 0.470 115 S N 0.065 115.753 115.700 -0.020 0.000 2.558 115 S HA 0.053 4.521 4.470 -0.004 0.000 0.217 115 S C 0.710 175.304 174.600 -0.009 0.000 0.975 115 S CA -0.441 57.751 58.200 -0.014 0.000 0.912 115 S CB 0.264 63.456 63.200 -0.013 0.000 0.776 115 S HN 0.134 nan 8.310 nan 0.000 0.526 116 L N 2.981 124.196 121.223 -0.013 0.000 2.418 116 L HA 0.297 4.635 4.340 -0.004 0.000 0.274 116 L C -0.728 176.147 176.870 0.009 0.000 1.135 116 L CA -0.120 54.718 54.840 -0.003 0.000 0.870 116 L CB 0.046 42.094 42.059 -0.019 0.000 1.154 116 L HN -0.012 nan 8.230 nan 0.000 0.462 117 L N 6.123 127.362 121.223 0.027 0.000 2.349 117 L HA 0.504 4.842 4.340 -0.004 0.000 0.275 117 L C -0.309 176.603 176.870 0.071 0.000 1.115 117 L CA 0.229 55.090 54.840 0.036 0.000 0.820 117 L CB 1.477 43.554 42.059 0.031 0.000 1.135 117 L HN 0.395 nan 8.230 nan 0.000 0.445 118 V N 1.718 121.672 119.914 0.066 0.000 2.686 118 V HA 0.629 4.746 4.120 -0.004 0.000 0.306 118 V C -0.435 175.714 176.094 0.092 0.000 1.065 118 V CA -0.555 61.811 62.300 0.110 0.000 0.894 118 V CB 1.998 33.861 31.823 0.068 0.000 1.004 118 V HN 0.747 nan 8.190 nan 0.000 0.424 119 S N 3.400 119.170 115.700 0.117 0.000 2.542 119 S HA 0.629 5.097 4.470 -0.004 0.000 0.293 119 S C -0.914 173.757 174.600 0.117 0.000 1.089 119 S CA -0.542 57.709 58.200 0.086 0.000 0.961 119 S CB 1.890 65.126 63.200 0.060 0.000 1.062 119 S HN 0.764 nan 8.310 nan 0.000 0.483 120 Q N 3.202 123.064 119.800 0.103 0.000 2.907 120 Q HA 0.313 4.651 4.340 -0.004 0.000 0.262 120 Q C -2.491 173.581 176.000 0.120 0.000 0.997 120 Q CA -1.694 54.199 55.803 0.150 0.000 0.797 120 Q CB 1.166 29.985 28.738 0.134 0.000 1.228 120 Q HN 0.491 nan 8.270 nan 0.000 0.466 121 P HA -0.119 nan 4.420 nan 0.000 0.271 121 P C -0.037 177.307 177.300 0.074 0.000 1.212 121 P CA 0.247 63.388 63.100 0.068 0.000 0.788 121 P CB 0.774 32.505 31.700 0.053 0.000 0.865 122 D N -1.428 119.003 120.400 0.052 0.000 2.367 122 D HA 0.055 4.693 4.640 -0.004 0.000 0.207 122 D C 0.539 176.863 176.300 0.040 0.000 1.034 122 D CA 0.847 54.875 54.000 0.048 0.000 0.861 122 D CB 0.231 41.051 40.800 0.034 0.000 0.943 122 D HN 0.544 nan 8.370 nan 0.000 0.515 123 T N -5.226 109.348 114.554 0.034 0.000 2.786 123 T HA 0.431 4.779 4.350 -0.004 0.000 0.316 123 T C 1.221 175.934 174.700 0.022 0.000 1.503 123 T CA -0.380 61.735 62.100 0.025 0.000 1.019 123 T CB 1.296 70.175 68.868 0.019 0.000 1.415 123 T HN -0.146 nan 8.240 nan 0.000 0.496 124 G N 0.507 109.316 108.800 0.016 0.000 2.469 124 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.219 124 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.219 124 G C 0.987 175.897 174.900 0.016 0.000 1.150 124 G CA 1.475 46.584 45.100 0.015 0.000 0.763 124 G HN 0.840 nan 8.290 nan 0.000 0.561 125 E N -0.048 120.159 120.200 0.012 0.000 2.005 125 E HA -0.161 4.187 4.350 -0.004 0.000 0.198 125 E C 2.481 179.090 176.600 0.015 0.000 1.010 125 E CA 1.470 57.876 56.400 0.010 0.000 0.825 125 E CB -0.497 29.208 29.700 0.008 0.000 0.769 125 E HN 0.601 nan 8.360 nan 0.000 0.456 126 Q N 0.271 120.081 119.800 0.017 0.000 2.197 126 Q HA -0.311 4.027 4.340 -0.004 0.000 0.211 126 Q C 1.948 177.961 176.000 0.022 0.000 0.993 126 Q CA 1.927 57.742 55.803 0.019 0.000 0.883 126 Q CB -0.240 28.511 28.738 0.022 0.000 0.916 126 Q HN 0.297 nan 8.270 nan 0.000 0.418 127 A N 0.853 123.688 122.820 0.026 0.000 1.829 127 A HA -0.209 4.109 4.320 -0.004 0.000 0.216 127 A C 2.068 179.668 177.584 0.027 0.000 1.207 127 A CA 1.724 53.777 52.037 0.027 0.000 0.622 127 A CB -1.104 17.914 19.000 0.030 0.000 0.846 127 A HN 0.473 nan 8.150 nan 0.000 0.447 128 L N -0.743 120.502 121.223 0.037 0.000 2.081 128 L HA -0.263 4.075 4.340 -0.004 0.000 0.212 128 L C 2.683 179.569 176.870 0.026 0.000 1.080 128 L CA 1.815 56.682 54.840 0.046 0.000 0.754 128 L CB -0.668 41.417 42.059 0.042 0.000 0.893 128 L HN 0.534 nan 8.230 nan 0.000 0.433 129 E N 0.334 120.545 120.200 0.017 0.000 2.031 129 E HA -0.228 4.120 4.350 -0.004 0.000 0.193 129 E C 2.330 178.936 176.600 0.011 0.000 0.994 129 E CA 1.386 57.793 56.400 0.012 0.000 0.800 129 E CB -0.123 29.583 29.700 0.010 0.000 0.752 129 E HN 0.475 nan 8.360 nan 0.000 0.447 130 I N 0.995 121.572 120.570 0.012 0.000 2.264 130 I HA -0.310 3.858 4.170 -0.004 0.000 0.248 130 I C 2.543 178.662 176.117 0.005 0.000 1.111 130 I CA 1.010 62.316 61.300 0.010 0.000 1.382 130 I CB -0.368 37.641 38.000 0.015 0.000 1.060 130 I HN 0.111 nan 8.210 nan 0.000 0.418 131 A N 0.416 123.238 122.820 0.003 0.000 1.877 131 A HA -0.290 4.028 4.320 -0.004 0.000 0.216 131 A C 1.959 179.540 177.584 -0.004 0.000 1.186 131 A CA 2.253 54.284 52.037 -0.010 0.000 0.620 131 A CB -0.747 18.247 19.000 -0.010 0.000 0.822 131 A HN 0.442 nan 8.150 nan 0.000 0.443 132 D N -0.610 119.794 120.400 0.007 0.000 2.088 132 D HA -0.207 4.431 4.640 -0.004 0.000 0.191 132 D C 2.054 178.356 176.300 0.002 0.000 0.992 132 D CA 2.123 56.126 54.000 0.006 0.000 0.831 132 D CB -0.236 40.567 40.800 0.006 0.000 0.973 132 D HN 0.411 nan 8.370 nan 0.000 0.447 133 M N -0.307 119.295 119.600 0.003 0.000 2.128 133 M HA -0.253 4.225 4.480 -0.004 0.000 0.253 133 M C 2.266 178.566 176.300 0.001 0.000 1.079 133 M CA 1.351 56.653 55.300 0.003 0.000 1.082 133 M CB -0.479 32.124 32.600 0.004 0.000 1.335 133 M HN 0.206 nan 8.290 nan 0.000 0.401 134 L N -0.848 120.374 121.223 -0.001 0.000 1.948 134 L HA -0.205 4.133 4.340 -0.004 0.000 0.212 134 L C 2.513 179.379 176.870 -0.005 0.000 1.074 134 L CA 1.236 56.074 54.840 -0.004 0.000 0.753 134 L CB -0.952 41.102 42.059 -0.007 0.000 0.888 134 L HN 0.116 nan 8.230 nan 0.000 0.432 135 V N 0.667 120.575 119.914 -0.010 0.000 2.242 135 V HA -0.355 3.763 4.120 -0.004 0.000 0.257 135 V C 1.919 178.011 176.094 -0.003 0.000 1.073 135 V CA 2.451 64.745 62.300 -0.009 0.000 1.058 135 V CB -0.998 30.819 31.823 -0.009 0.000 0.664 135 V HN 0.620 nan 8.190 nan 0.000 0.451 136 R N 0.903 121.403 120.500 0.000 0.000 4.054 136 R HA 0.120 4.458 4.340 -0.004 0.000 0.227 136 R C 1.105 177.406 176.300 0.002 0.000 1.902 136 R CA 0.811 56.913 56.100 0.002 0.000 1.590 136 R CB -0.338 29.964 30.300 0.004 0.000 1.245 136 R HN 0.584 nan 8.270 nan 0.000 0.647 137 S N -1.228 114.472 115.700 0.001 0.000 2.649 137 S HA 0.184 4.652 4.470 -0.004 0.000 0.246 137 S C 1.395 175.995 174.600 0.000 0.000 1.057 137 S CA 0.186 58.386 58.200 0.001 0.000 1.051 137 S CB 0.522 63.722 63.200 0.000 0.000 1.018 137 S HN 0.589 nan 8.310 nan 0.000 0.569 138 G N 1.230 110.030 108.800 -0.000 0.000 2.187 138 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.261 138 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.261 138 G C 0.909 175.808 174.900 -0.001 0.000 1.000 138 G CA 0.324 45.424 45.100 -0.000 0.000 0.718 138 G HN 1.361 nan 8.290 nan 0.000 0.519 139 A N -0.926 121.893 122.820 -0.002 0.000 2.044 139 A HA 0.642 4.960 4.320 -0.004 0.000 0.213 139 A C 1.226 178.808 177.584 -0.004 0.000 1.169 139 A CA 0.611 52.647 52.037 -0.002 0.000 0.724 139 A CB 0.174 19.173 19.000 -0.002 0.000 0.840 139 A HN 0.633 nan 8.150 nan 0.000 0.463 140 L N 0.339 121.559 121.223 -0.005 0.000 2.305 140 L HA 0.278 4.616 4.340 -0.004 0.000 0.281 140 L C 0.269 177.134 176.870 -0.010 0.000 1.085 140 L CA -0.562 54.273 54.840 -0.008 0.000 0.813 140 L CB 1.134 43.185 42.059 -0.013 0.000 1.157 140 L HN 0.125 nan 8.230 nan 0.000 0.436 141 D N 1.756 122.151 120.400 -0.009 0.000 2.216 141 D HA 0.238 4.876 4.640 -0.004 0.000 0.208 141 D C 0.001 176.292 176.300 -0.014 0.000 0.960 141 D CA 0.929 54.923 54.000 -0.010 0.000 0.861 141 D CB 0.747 41.542 40.800 -0.008 0.000 0.985 141 D HN 0.341 nan 8.370 nan 0.000 0.493 142 I N 0.022 120.582 120.570 -0.018 0.000 2.802 142 I HA 0.404 4.572 4.170 -0.004 0.000 0.298 142 I C -1.899 174.193 176.117 -0.041 0.000 1.176 142 I CA -0.909 60.374 61.300 -0.029 0.000 1.025 142 I CB 2.399 40.387 38.000 -0.019 0.000 1.243 142 I HN -0.262 nan 8.210 nan 0.000 0.424 143 I N 6.811 127.332 120.570 -0.082 0.000 2.686 143 I HA 0.557 4.725 4.170 -0.004 0.000 0.295 143 I C -1.629 174.361 176.117 -0.213 0.000 1.114 143 I CA -0.616 60.611 61.300 -0.121 0.000 1.038 143 I CB 2.130 40.049 38.000 -0.135 0.000 1.238 143 I HN 0.286 nan 8.210 nan 0.000 0.420 144 V N 7.503 127.268 119.914 -0.249 0.000 2.604 144 V HA 0.493 4.611 4.120 -0.004 0.000 0.305 144 V C -0.669 175.079 176.094 -0.577 0.000 1.043 144 V CA -0.563 61.500 62.300 -0.394 0.000 0.888 144 V CB 1.861 33.490 31.823 -0.323 0.000 0.995 144 V HN 0.412 nan 8.190 nan 0.000 0.429 145 I N 3.422 123.650 120.570 -0.571 0.000 2.382 145 I HA 0.368 4.535 4.170 -0.004 0.000 0.285 145 I C -0.059 175.858 176.117 -0.333 0.000 1.007 145 I CA -0.165 60.870 61.300 -0.442 0.000 1.142 145 I CB 1.324 39.132 38.000 -0.320 0.000 1.289 145 I HN 0.516 nan 8.210 nan 0.000 0.453 146 D N 4.551 124.706 120.400 -0.409 0.000 2.312 146 D HA 0.104 4.742 4.640 -0.004 0.000 0.252 146 D C 0.253 176.513 176.300 -0.067 0.000 1.150 146 D CA 0.522 54.394 54.000 -0.214 0.000 0.870 146 D CB 0.933 41.658 40.800 -0.125 0.000 1.153 146 D HN 0.542 nan 8.370 nan 0.000 0.457 147 S N 2.992 118.689 115.700 -0.005 0.000 3.430 147 S HA -0.167 4.301 4.470 -0.004 0.000 0.442 147 S C 1.458 176.081 174.600 0.037 0.000 0.845 147 S CA 0.197 58.411 58.200 0.023 0.000 1.357 147 S CB -1.041 62.160 63.200 0.002 0.000 0.925 147 S HN 0.402 nan 8.310 nan 0.000 0.642 148 V N 3.738 123.696 119.914 0.074 0.000 2.311 148 V HA -0.412 3.706 4.120 -0.004 0.000 0.259 148 V C 2.785 178.890 176.094 0.018 0.000 1.086 148 V CA 3.084 65.420 62.300 0.060 0.000 1.078 148 V CB -1.596 30.245 31.823 0.031 0.000 0.668 148 V HN 1.110 nan 8.190 nan 0.000 0.452 149 A N -0.240 122.586 122.820 0.011 0.000 1.902 149 A HA -0.024 4.294 4.320 -0.004 0.000 0.217 149 A C 2.286 179.866 177.584 -0.006 0.000 1.181 149 A CA 1.759 53.795 52.037 -0.002 0.000 0.623 149 A CB -0.761 18.238 19.000 -0.002 0.000 0.818 149 A HN 0.740 nan 8.150 nan 0.000 0.443 150 A N -0.572 122.242 122.820 -0.009 0.000 2.259 150 A HA 0.203 4.521 4.320 -0.004 0.000 0.212 150 A C 1.074 178.651 177.584 -0.012 0.000 1.178 150 A CA 0.411 52.435 52.037 -0.023 0.000 0.734 150 A CB -0.717 18.253 19.000 -0.050 0.000 0.774 150 A HN 0.447 nan 8.150 nan 0.000 0.481 151 L N 1.615 122.838 121.223 -0.000 0.000 2.934 151 L HA 0.141 4.479 4.340 -0.004 0.000 0.233 151 L C 0.223 177.093 176.870 0.001 0.000 1.358 151 L CA -0.699 54.144 54.840 0.006 0.000 1.233 151 L CB -0.307 41.760 42.059 0.014 0.000 1.594 151 L HN 0.289 nan 8.230 nan 0.000 0.439 152 V N -1.267 118.647 119.914 -0.000 0.000 2.585 152 V HA 0.258 4.375 4.120 -0.004 0.000 0.296 152 V C -2.072 174.024 176.094 0.003 0.000 1.035 152 V CA -1.809 60.491 62.300 0.000 0.000 1.084 152 V CB -0.185 31.638 31.823 0.001 0.000 0.953 152 V HN 0.201 nan 8.190 nan 0.000 0.483 153 P HA 0.063 nan 4.420 nan 0.000 0.270 153 P C 0.706 178.009 177.300 0.006 0.000 1.221 153 P CA -0.038 63.063 63.100 0.003 0.000 0.788 153 P CB 0.447 32.147 31.700 0.000 0.000 0.904 154 R N 1.869 122.373 120.500 0.006 0.000 2.073 154 R HA -0.091 4.247 4.340 -0.004 0.000 0.229 154 R C 1.930 178.235 176.300 0.007 0.000 1.120 154 R CA 1.568 57.673 56.100 0.008 0.000 0.967 154 R CB -0.890 29.415 30.300 0.009 0.000 0.862 154 R HN 0.512 nan 8.270 nan 0.000 0.436 155 A N 1.068 123.891 122.820 0.005 0.000 1.948 155 A HA -0.244 4.074 4.320 -0.004 0.000 0.220 155 A C 1.998 179.585 177.584 0.004 0.000 1.177 155 A CA 1.851 53.890 52.037 0.004 0.000 0.636 155 A CB -0.510 18.491 19.000 0.003 0.000 0.815 155 A HN 0.621 nan 8.150 nan 0.000 0.449 156 E N -0.483 119.719 120.200 0.004 0.000 2.086 156 E HA -0.064 4.284 4.350 -0.004 0.000 0.190 156 E C 1.924 178.528 176.600 0.006 0.000 0.975 156 E CA 0.668 57.070 56.400 0.004 0.000 0.813 156 E CB -0.162 29.540 29.700 0.003 0.000 0.768 156 E HN 0.641 nan 8.360 nan 0.000 0.457 157 I N 1.393 121.968 120.570 0.008 0.000 2.163 157 I HA -0.225 3.942 4.170 -0.004 0.000 0.243 157 I C 1.065 177.189 176.117 0.011 0.000 1.085 157 I CA 1.042 62.349 61.300 0.012 0.000 1.347 157 I CB -0.196 37.813 38.000 0.015 0.000 1.044 157 I HN 0.126 nan 8.210 nan 0.000 0.408 158 E N 0.564 120.770 120.200 0.010 0.000 2.374 158 E HA 0.201 4.549 4.350 -0.004 0.000 0.260 158 E C 0.342 176.947 176.600 0.007 0.000 1.101 158 E CA -0.280 56.125 56.400 0.009 0.000 0.907 158 E CB 0.471 30.176 29.700 0.008 0.000 1.014 158 E HN 0.267 nan 8.360 nan 0.000 0.427 159 G N 2.089 110.893 108.800 0.007 0.000 2.363 159 G HA2 -0.010 3.948 3.960 -0.004 0.000 0.285 159 G HA3 -0.010 3.948 3.960 -0.004 0.000 0.285 159 G C -0.357 174.546 174.900 0.004 0.000 1.084 159 G CA 0.222 45.325 45.100 0.005 0.000 1.216 159 G HN 0.371 nan 8.290 nan 0.000 0.429 160 E N 1.060 121.262 120.200 0.004 0.000 2.275 160 E HA 0.464 4.812 4.350 -0.004 0.000 0.270 160 E C 0.729 177.330 176.600 0.002 0.000 0.882 160 E CA -0.894 55.508 56.400 0.003 0.000 0.758 160 E CB 1.585 31.286 29.700 0.003 0.000 1.195 160 E HN 0.646 nan 8.360 nan 0.000 0.419 161 M N 1.364 120.965 119.600 0.002 0.000 2.216 161 M HA 0.202 4.680 4.480 -0.004 0.000 0.328 161 M C 0.933 177.234 176.300 0.001 0.000 1.062 161 M CA 1.077 56.378 55.300 0.001 0.000 1.012 161 M CB -0.842 31.759 32.600 0.001 0.000 1.622 161 M HN 0.687 nan 8.290 nan 0.000 0.448 166 V N -4.383 115.530 119.914 -0.002 0.000 3.208 166 V HA 0.812 4.930 4.120 -0.004 0.000 0.302 166 V C 0.475 176.568 176.094 -0.003 0.000 1.690 166 V CA -0.013 62.286 62.300 -0.002 0.000 0.999 166 V CB 1.118 32.940 31.823 -0.002 0.000 1.073 166 V HN 2.277 nan 8.190 nan 0.000 0.483 167 G N -0.675 108.123 108.800 -0.003 0.000 4.683 167 G HA2 0.403 4.361 3.960 -0.004 0.000 0.273 167 G HA3 0.403 4.361 3.960 -0.004 0.000 0.273 167 G C 0.313 175.212 174.900 -0.003 0.000 1.065 167 G CA 0.517 45.615 45.100 -0.003 0.000 0.837 167 G HN 0.949 nan 8.290 nan 0.000 0.526 168 L N 0.093 121.314 121.223 -0.003 0.000 2.275 168 L HA 0.086 4.424 4.340 -0.004 0.000 0.215 168 L C 2.436 179.303 176.870 -0.005 0.000 1.119 168 L CA 1.922 56.760 54.840 -0.003 0.000 0.790 168 L CB -0.116 41.941 42.059 -0.002 0.000 0.919 168 L HN 0.412 nan 8.230 nan 0.000 0.443 169 Q N -1.007 118.789 119.800 -0.006 0.000 2.123 169 Q HA -0.146 4.192 4.340 -0.004 0.000 0.199 169 Q C 2.144 178.136 176.000 -0.013 0.000 0.966 169 Q CA 1.389 57.186 55.803 -0.009 0.000 0.845 169 Q CB -0.057 28.675 28.738 -0.010 0.000 0.907 169 Q HN 0.653 nan 8.270 nan 0.000 0.439 170 A N 0.972 123.786 122.820 -0.009 0.000 1.873 170 A HA -0.171 4.147 4.320 -0.004 0.000 0.215 170 A C 2.052 179.635 177.584 -0.003 0.000 1.186 170 A CA 1.232 53.265 52.037 -0.006 0.000 0.616 170 A CB -0.498 18.503 19.000 0.002 0.000 0.823 170 A HN 0.289 nan 8.150 nan 0.000 0.442 171 R N -0.946 119.553 120.500 -0.001 0.000 2.096 171 R HA -0.193 4.145 4.340 -0.004 0.000 0.240 171 R C 2.201 178.496 176.300 -0.007 0.000 1.139 171 R CA 1.712 57.812 56.100 0.000 0.000 0.952 171 R CB -0.780 29.520 30.300 -0.000 0.000 0.854 171 R HN 0.576 nan 8.270 nan 0.000 0.436 172 L N 0.705 121.921 121.223 -0.012 0.000 1.956 172 L HA -0.237 4.100 4.340 -0.004 0.000 0.216 172 L C 2.372 179.221 176.870 -0.034 0.000 1.073 172 L CA 2.037 56.867 54.840 -0.018 0.000 0.762 172 L CB -0.729 41.322 42.059 -0.014 0.000 0.889 172 L HN 0.093 nan 8.230 nan 0.000 0.433 173 M N -0.328 119.245 119.600 -0.044 0.000 2.108 173 M HA -0.229 4.249 4.480 -0.004 0.000 0.257 173 M C 2.274 178.517 176.300 -0.096 0.000 1.071 173 M CA 2.217 57.467 55.300 -0.084 0.000 1.093 173 M CB -0.660 31.888 32.600 -0.087 0.000 1.345 173 M HN 0.467 nan 8.290 nan 0.000 0.403 174 S N -0.084 115.595 115.700 -0.034 0.000 2.354 174 S HA -0.222 4.246 4.470 -0.004 0.000 0.219 174 S C 1.778 176.354 174.600 -0.041 0.000 1.035 174 S CA 1.755 59.965 58.200 0.017 0.000 1.037 174 S CB -0.462 62.777 63.200 0.065 0.000 0.956 174 S HN 0.620 nan 8.310 nan 0.000 0.428 175 Q N 0.871 120.656 119.800 -0.026 0.000 2.077 175 Q HA -0.175 4.163 4.340 -0.004 0.000 0.206 175 Q C 2.481 178.431 176.000 -0.083 0.000 0.989 175 Q CA 1.519 57.302 55.803 -0.034 0.000 0.853 175 Q CB -0.507 28.220 28.738 -0.017 0.000 0.907 175 Q HN 0.571 nan 8.270 nan 0.000 0.418 176 A N 1.264 124.031 122.820 -0.088 0.000 1.852 176 A HA -0.253 4.064 4.320 -0.004 0.000 0.217 176 A C 2.130 179.609 177.584 -0.174 0.000 1.215 176 A CA 1.807 53.788 52.037 -0.095 0.000 0.641 176 A CB -1.149 17.807 19.000 -0.073 0.000 0.838 176 A HN 0.345 nan 8.150 nan 0.000 0.450 177 L N -1.130 119.906 121.223 -0.312 0.000 2.021 177 L HA -0.297 4.040 4.340 -0.004 0.000 0.215 177 L C 2.803 179.280 176.870 -0.655 0.000 1.074 177 L CA 2.072 56.575 54.840 -0.561 0.000 0.760 177 L CB -0.589 40.903 42.059 -0.944 0.000 0.889 177 L HN 0.551 nan 8.230 nan 0.000 0.433 178 R N 1.018 121.170 120.500 -0.579 0.000 2.133 178 R HA -0.277 4.061 4.340 -0.004 0.000 0.245 178 R C 2.340 178.588 176.300 -0.087 0.000 1.137 178 R CA 2.619 58.592 56.100 -0.211 0.000 0.947 178 R CB -0.177 30.118 30.300 -0.009 0.000 0.865 178 R HN 0.519 nan 8.270 nan 0.000 0.437 179 K N -0.595 119.756 120.400 -0.081 0.000 2.098 179 K HA -0.066 4.252 4.320 -0.004 0.000 0.203 179 K C 2.163 178.746 176.600 -0.028 0.000 1.051 179 K CA 1.119 57.388 56.287 -0.031 0.000 0.957 179 K CB -0.400 32.088 32.500 -0.020 0.000 0.738 179 K HN 0.188 nan 8.250 nan 0.000 0.447 180 M N 2.780 122.351 119.600 -0.049 0.000 2.267 180 M HA -0.161 4.317 4.480 -0.004 0.000 0.263 180 M C 1.538 177.838 176.300 0.001 0.000 1.063 180 M CA 2.022 57.312 55.300 -0.016 0.000 1.090 180 M CB -0.425 32.178 32.600 0.005 0.000 1.392 180 M HN 0.461 nan 8.290 nan 0.000 0.422 181 T N -1.951 112.593 114.554 -0.017 0.000 2.668 181 T HA -0.034 4.314 4.350 -0.004 0.000 0.262 181 T C 1.896 176.627 174.700 0.051 0.000 1.045 181 T CA 1.235 63.359 62.100 0.040 0.000 1.152 181 T CB -1.673 67.251 68.868 0.093 0.000 0.864 181 T HN 0.507 nan 8.240 nan 0.000 0.419 182 G N 2.052 110.880 108.800 0.047 0.000 2.599 182 G HA2 -0.158 3.800 3.960 -0.004 0.000 0.219 182 G HA3 -0.158 3.800 3.960 -0.004 0.000 0.219 182 G C 1.956 176.876 174.900 0.032 0.000 1.193 182 G CA 1.755 46.881 45.100 0.043 0.000 0.778 182 G HN 0.782 nan 8.290 nan 0.000 0.589 183 A N 0.536 123.370 122.820 0.023 0.000 1.873 183 A HA -0.044 4.274 4.320 -0.004 0.000 0.218 183 A C 2.519 180.114 177.584 0.019 0.000 1.193 183 A CA 1.749 53.797 52.037 0.017 0.000 0.629 183 A CB -0.692 18.314 19.000 0.011 0.000 0.826 183 A HN 0.391 nan 8.150 nan 0.000 0.447 184 L N -0.551 120.687 121.223 0.024 0.000 2.021 184 L HA -0.313 4.025 4.340 -0.004 0.000 0.215 184 L C 2.578 179.464 176.870 0.027 0.000 1.074 184 L CA 2.061 56.917 54.840 0.026 0.000 0.760 184 L CB -0.552 41.532 42.059 0.042 0.000 0.889 184 L HN 0.661 nan 8.230 nan 0.000 0.433 185 N N -0.248 118.473 118.700 0.035 0.000 2.106 185 N HA -0.182 4.556 4.740 -0.004 0.000 0.188 185 N C 1.557 177.081 175.510 0.024 0.000 1.029 185 N CA 1.550 54.620 53.050 0.033 0.000 0.848 185 N CB -0.033 38.478 38.487 0.041 0.000 1.007 185 N HN 0.266 nan 8.380 nan 0.000 0.423 186 N N -0.055 118.658 118.700 0.021 0.000 2.142 186 N HA -0.127 4.611 4.740 -0.004 0.000 0.186 186 N C 1.773 177.290 175.510 0.012 0.000 1.023 186 N CA 1.504 54.564 53.050 0.016 0.000 0.852 186 N CB -0.680 37.816 38.487 0.015 0.000 0.998 186 N HN 0.453 nan 8.380 nan 0.000 0.424 187 S N -0.159 115.547 115.700 0.011 0.000 2.382 187 S HA 0.017 4.485 4.470 -0.004 0.000 0.228 187 S C 1.686 176.289 174.600 0.006 0.000 1.027 187 S CA 1.235 59.439 58.200 0.007 0.000 0.991 187 S CB -0.644 62.558 63.200 0.004 0.000 0.823 187 S HN 0.496 nan 8.310 nan 0.000 0.469 188 G N 0.710 109.515 108.800 0.009 0.000 2.136 188 G HA2 -0.204 3.754 3.960 -0.004 0.000 0.242 188 G HA3 -0.204 3.754 3.960 -0.004 0.000 0.242 188 G C 0.059 174.961 174.900 0.003 0.000 0.989 188 G CA 0.278 45.382 45.100 0.007 0.000 0.682 188 G HN 0.730 nan 8.290 nan 0.000 0.522 189 T N 1.352 115.907 114.554 0.002 0.000 2.837 189 T HA 0.591 4.938 4.350 -0.004 0.000 0.285 189 T C 0.396 175.092 174.700 -0.006 0.000 0.984 189 T CA 0.158 62.254 62.100 -0.007 0.000 1.049 189 T CB 1.807 70.667 68.868 -0.014 0.000 0.947 189 T HN 0.193 nan 8.240 nan 0.000 0.472 190 T N 2.572 117.117 114.554 -0.015 0.000 2.882 190 T HA 0.603 4.951 4.350 -0.004 0.000 0.287 190 T C -0.066 174.605 174.700 -0.050 0.000 0.992 190 T CA -0.631 61.460 62.100 -0.015 0.000 1.076 190 T CB 0.973 69.833 68.868 -0.013 0.000 0.961 190 T HN 0.737 nan 8.240 nan 0.000 0.490 191 A N 3.693 126.479 122.820 -0.056 0.000 2.310 191 A HA 0.680 4.998 4.320 -0.004 0.000 0.304 191 A C -0.311 177.151 177.584 -0.204 0.000 1.231 191 A CA -0.695 51.237 52.037 -0.176 0.000 0.799 191 A CB 0.297 19.193 19.000 -0.174 0.000 1.162 191 A HN 0.857 nan 8.150 nan 0.000 0.486 192 I N 2.232 122.641 120.570 -0.269 0.000 2.331 192 I HA 0.322 4.490 4.170 -0.004 0.000 0.292 192 I C -1.066 174.837 176.117 -0.358 0.000 0.998 192 I CA -0.197 60.993 61.300 -0.183 0.000 1.267 192 I CB 1.091 39.030 38.000 -0.103 0.000 1.386 192 I HN 0.547 nan 8.210 nan 0.000 0.476 193 F N 6.627 126.564 119.950 -0.021 0.000 2.375 193 F HA 0.451 4.976 4.527 -0.003 0.000 0.361 193 F C 0.320 176.117 175.800 -0.005 0.000 1.117 193 F CA -0.465 57.518 58.000 -0.028 0.000 1.037 193 F CB 1.077 40.073 39.000 -0.006 0.000 1.192 193 F HN 0.217 nan 8.300 nan 0.000 0.452 194 I N 3.788 124.427 120.570 0.115 0.000 2.337 194 I HA 0.127 4.294 4.170 -0.004 0.000 0.291 194 I C -0.186 176.005 176.117 0.123 0.000 1.046 194 I CA -0.243 61.116 61.300 0.099 0.000 1.324 194 I CB 0.561 38.589 38.000 0.047 0.000 1.409 194 I HN 0.476 nan 8.210 nan 0.000 0.494 195 N N 5.674 124.462 118.700 0.147 0.000 2.417 195 N HA 0.186 4.924 4.740 -0.004 0.000 0.274 195 N C -0.784 174.799 175.510 0.122 0.000 0.987 195 N CA -0.505 52.620 53.050 0.127 0.000 0.912 195 N CB 1.333 39.903 38.487 0.138 0.000 1.177 195 N HN 0.457 nan 8.380 nan 0.000 0.490 196 E N 3.428 123.672 120.200 0.074 0.000 2.115 196 E HA 0.264 4.612 4.350 -0.004 0.000 0.282 196 E C -0.630 175.994 176.600 0.039 0.000 0.987 196 E CA -0.463 55.975 56.400 0.063 0.000 0.797 196 E CB 0.448 30.174 29.700 0.044 0.000 1.086 196 E HN 0.514 nan 8.360 nan 0.000 0.397 197 L N 4.736 125.988 121.223 0.049 0.000 2.454 197 L HA 0.404 4.742 4.340 -0.004 0.000 0.284 197 L C 0.860 177.739 176.870 0.014 0.000 1.139 197 L CA -0.058 54.793 54.840 0.018 0.000 0.911 197 L CB -0.295 41.781 42.059 0.028 0.000 1.262 197 L HN 0.597 nan 8.230 nan 0.000 0.453 213 G N 0.846 109.626 108.800 -0.033 0.000 2.623 213 G HA2 0.372 4.330 3.960 -0.004 0.000 0.214 213 G HA3 0.372 4.330 3.960 -0.004 0.000 0.214 213 G C 1.703 176.572 174.900 -0.053 0.000 1.138 213 G CA 1.474 46.548 45.100 -0.044 0.000 0.794 213 G HN 1.081 nan 8.290 nan 0.000 0.535 214 G N 0.851 109.619 108.800 -0.053 0.000 2.516 214 G HA2 -0.035 3.923 3.960 -0.004 0.000 0.221 214 G HA3 -0.035 3.923 3.960 -0.004 0.000 0.221 214 G C 1.798 176.676 174.900 -0.036 0.000 1.107 214 G CA 1.850 46.915 45.100 -0.058 0.000 0.747 214 G HN 0.716 nan 8.290 nan 0.000 0.567 215 K N 0.662 121.055 120.400 -0.010 0.000 2.063 215 K HA 0.232 4.550 4.320 -0.004 0.000 0.208 215 K C 2.760 179.429 176.600 0.116 0.000 1.048 215 K CA 2.005 58.314 56.287 0.037 0.000 0.928 215 K CB -0.939 31.588 32.500 0.045 0.000 0.713 215 K HN 0.560 nan 8.250 nan 0.000 0.442 216 A N 0.362 123.250 122.820 0.114 0.000 1.843 216 A HA 0.167 4.485 4.320 -0.004 0.000 0.213 216 A C 2.359 180.083 177.584 0.234 0.000 1.202 216 A CA 1.398 53.570 52.037 0.224 0.000 0.607 216 A CB -0.528 18.589 19.000 0.196 0.000 0.847 216 A HN 0.468 nan 8.150 nan 0.000 0.445 217 L N 0.339 121.609 121.223 0.078 0.000 2.151 217 L HA -0.269 4.068 4.340 -0.004 0.000 0.215 217 L C 2.325 179.221 176.870 0.044 0.000 1.084 217 L CA 2.520 57.371 54.840 0.018 0.000 0.764 217 L CB -0.486 41.505 42.059 -0.113 0.000 0.891 217 L HN 0.528 nan 8.230 nan 0.000 0.435 218 K N -1.662 118.724 120.400 -0.023 0.000 2.063 218 K HA -0.210 4.107 4.320 -0.004 0.000 0.208 218 K C 1.926 178.360 176.600 -0.276 0.000 1.048 218 K CA 1.900 58.078 56.287 -0.182 0.000 0.928 218 K CB -0.210 32.079 32.500 -0.351 0.000 0.713 218 K HN 0.311 nan 8.250 nan 0.000 0.442 219 F N -1.191 118.735 119.950 -0.041 0.000 2.473 219 F HA 0.029 4.553 4.527 -0.005 0.000 0.294 219 F C 1.525 177.213 175.800 -0.186 0.000 1.103 219 F CA 0.454 58.370 58.000 -0.141 0.000 1.442 219 F CB -0.030 38.823 39.000 -0.245 0.000 1.097 219 F HN 0.005 nan 8.300 nan 0.000 0.547 220 Y N 0.156 120.536 120.300 0.134 0.000 2.490 220 Y HA 0.343 4.890 4.550 -0.005 0.000 0.285 220 Y C 1.640 177.576 175.900 0.061 0.000 1.117 220 Y CA -0.209 57.939 58.100 0.080 0.000 1.262 220 Y CB -0.753 37.730 38.460 0.037 0.000 1.043 220 Y HN -0.138 nan 8.280 nan 0.000 0.553 221 A N -0.293 122.635 122.820 0.179 0.000 2.498 221 A HA 0.201 4.519 4.320 -0.004 0.000 0.239 221 A C 1.239 178.876 177.584 0.088 0.000 1.068 221 A CA 0.617 52.731 52.037 0.127 0.000 0.766 221 A CB 0.199 19.253 19.000 0.089 0.000 1.003 221 A HN 0.326 nan 8.150 nan 0.000 0.497 222 S N 0.073 115.822 115.700 0.081 0.000 2.468 222 S HA 0.205 4.673 4.470 -0.004 0.000 0.226 222 S C 0.370 174.984 174.600 0.022 0.000 1.051 222 S CA 0.449 58.679 58.200 0.050 0.000 0.943 222 S CB 0.239 63.473 63.200 0.056 0.000 0.810 222 S HN 0.555 nan 8.310 nan 0.000 0.509 223 V N 2.122 122.055 119.914 0.033 0.000 2.789 223 V HA 0.537 4.655 4.120 -0.004 0.000 0.311 223 V C -0.810 175.301 176.094 0.028 0.000 1.073 223 V CA -0.836 61.471 62.300 0.012 0.000 0.921 223 V CB 2.056 33.885 31.823 0.009 0.000 1.009 223 V HN 0.161 nan 8.190 nan 0.000 0.426 224 R N 4.125 124.629 120.500 0.007 0.000 2.532 224 R HA 0.678 5.016 4.340 -0.004 0.000 0.297 224 R C -1.654 174.607 176.300 -0.065 0.000 0.984 224 R CA -0.684 55.426 56.100 0.018 0.000 0.884 224 R CB 2.197 32.540 30.300 0.072 0.000 1.182 224 R HN 0.540 nan 8.270 nan 0.000 0.442 225 L N 2.338 123.481 121.223 -0.134 0.000 2.313 225 L HA 0.346 4.684 4.340 -0.004 0.000 0.283 225 L C -0.282 176.258 176.870 -0.551 0.000 1.013 225 L CA -0.729 53.981 54.840 -0.217 0.000 0.816 225 L CB 1.741 43.740 42.059 -0.100 0.000 1.236 225 L HN 0.536 nan 8.230 nan 0.000 0.419 226 D N 3.918 123.976 120.400 -0.570 0.000 2.467 226 D HA 0.259 4.897 4.640 -0.004 0.000 0.220 226 D C -0.792 175.319 176.300 -0.316 0.000 1.103 226 D CA -0.279 53.240 54.000 -0.803 0.000 0.886 226 D CB 1.313 41.852 40.800 -0.437 0.000 1.025 226 D HN 0.084 nan 8.370 nan 0.000 0.514 227 V N 5.149 124.922 119.914 -0.235 0.000 2.439 227 V HA 0.562 4.680 4.120 -0.004 0.000 0.282 227 V C 0.439 176.509 176.094 -0.040 0.000 1.039 227 V CA -0.573 61.670 62.300 -0.094 0.000 0.913 227 V CB 1.268 33.075 31.823 -0.027 0.000 0.983 227 V HN 0.569 nan 8.190 nan 0.000 0.460 228 R N 2.976 123.443 120.500 -0.055 0.000 2.629 228 R HA 0.636 4.974 4.340 -0.004 0.000 0.266 228 R C -0.961 175.303 176.300 -0.060 0.000 1.051 228 R CA -1.068 55.014 56.100 -0.030 0.000 0.895 228 R CB 1.710 32.007 30.300 -0.006 0.000 1.246 228 R HN 0.526 nan 8.270 nan 0.000 0.459 229 R N 2.513 122.991 120.500 -0.037 0.000 2.316 229 R HA 0.185 4.522 4.340 -0.004 0.000 0.314 229 R C 1.005 177.279 176.300 -0.044 0.000 1.069 229 R CA 0.046 56.120 56.100 -0.044 0.000 0.959 229 R CB 0.527 30.817 30.300 -0.017 0.000 0.987 229 R HN 0.813 nan 8.270 nan 0.000 0.446 230 I N -0.348 120.186 120.570 -0.060 0.000 2.947 230 I HA 0.366 4.534 4.170 -0.004 0.000 0.263 230 I C 0.610 176.708 176.117 -0.031 0.000 1.130 230 I CA 0.036 61.308 61.300 -0.046 0.000 1.448 230 I CB -0.183 37.782 38.000 -0.059 0.000 1.222 230 I HN 0.461 nan 8.210 nan 0.000 0.453 231 E N 0.911 121.092 120.200 -0.031 0.000 2.299 231 E HA 0.566 4.914 4.350 -0.004 0.000 0.260 231 E C -0.272 176.323 176.600 -0.008 0.000 0.944 231 E CA -0.442 55.948 56.400 -0.016 0.000 0.815 231 E CB 1.196 30.888 29.700 -0.013 0.000 1.252 231 E HN 0.180 nan 8.360 nan 0.000 0.418 232 T N 1.866 116.420 114.554 -0.001 0.000 3.042 232 T HA 0.386 4.734 4.350 -0.004 0.000 0.356 232 T C -0.191 174.514 174.700 0.008 0.000 1.233 232 T CA -0.395 61.707 62.100 0.004 0.000 1.038 232 T CB -1.066 67.804 68.868 0.003 0.000 1.089 232 T HN 0.476 nan 8.240 nan 0.000 0.531 233 L N 5.161 126.391 121.223 0.013 0.000 2.737 233 L HA 0.032 4.370 4.340 -0.004 0.000 0.275 233 L C 1.330 178.209 176.870 0.015 0.000 1.179 233 L CA 0.613 55.463 54.840 0.017 0.000 0.970 233 L CB 0.333 42.406 42.059 0.024 0.000 1.268 233 L HN 0.708 nan 8.230 nan 0.000 0.485 234 K N 1.970 122.378 120.400 0.014 0.000 2.511 234 K HA 0.135 4.453 4.320 -0.004 0.000 0.209 234 K C 1.019 177.627 176.600 0.013 0.000 1.301 234 K CA 0.962 57.256 56.287 0.012 0.000 0.967 234 K CB 0.519 33.025 32.500 0.010 0.000 1.109 234 K HN 0.798 nan 8.250 nan 0.000 0.561 235 D N -0.731 119.678 120.400 0.014 0.000 4.134 235 D HA -0.289 4.348 4.640 -0.004 0.000 0.141 235 D C 0.996 177.303 176.300 0.013 0.000 0.779 235 D CA 1.696 55.704 54.000 0.014 0.000 1.126 235 D CB -2.060 38.748 40.800 0.012 0.000 0.523 235 D HN 0.391 nan 8.370 nan 0.000 0.513 236 G N -1.522 107.284 108.800 0.011 0.000 2.624 236 G HA2 0.554 4.512 3.960 -0.004 0.000 0.216 236 G HA3 0.554 4.512 3.960 -0.004 0.000 0.216 236 G C 1.389 176.295 174.900 0.010 0.000 1.274 236 G CA 2.861 47.967 45.100 0.010 0.000 0.856 236 G HN 2.183 nan 8.290 nan 0.000 0.555 237 T N 0.984 115.544 114.554 0.010 0.000 3.686 237 T HA 0.532 4.880 4.350 -0.004 0.000 0.248 237 T C -1.010 173.695 174.700 0.009 0.000 1.090 237 T CA -0.138 61.968 62.100 0.009 0.000 1.659 237 T CB 0.186 69.059 68.868 0.009 0.000 0.780 237 T HN 0.463 nan 8.240 nan 0.000 0.632 238 D N -0.055 120.350 120.400 0.009 0.000 2.722 238 D HA 0.482 5.120 4.640 -0.004 0.000 0.231 238 D C -0.401 175.905 176.300 0.010 0.000 1.218 238 D CA -0.524 53.482 54.000 0.009 0.000 0.753 238 D CB 0.687 41.493 40.800 0.010 0.000 1.471 238 D HN 0.451 nan 8.370 nan 0.000 0.455 239 A N 0.926 123.752 122.820 0.010 0.000 2.484 239 A HA 0.487 4.805 4.320 -0.004 0.000 0.268 239 A C 0.726 178.318 177.584 0.014 0.000 1.114 239 A CA -0.061 51.983 52.037 0.011 0.000 0.780 239 A CB 0.128 19.133 19.000 0.008 0.000 1.061 239 A HN 0.471 nan 8.150 nan 0.000 0.505 240 V N 2.663 122.587 119.914 0.017 0.000 2.948 240 V HA 0.472 4.590 4.120 -0.004 0.000 0.234 240 V C 1.441 177.553 176.094 0.029 0.000 1.205 240 V CA 1.203 63.516 62.300 0.022 0.000 1.234 240 V CB -0.370 31.466 31.823 0.021 0.000 1.020 240 V HN 1.127 nan 8.190 nan 0.000 0.491 241 G N -0.305 108.513 108.800 0.030 0.000 2.696 241 G HA2 0.457 4.414 3.960 -0.004 0.000 0.151 241 G HA3 0.457 4.414 3.960 -0.004 0.000 0.151 241 G C -2.015 172.905 174.900 0.033 0.000 1.197 241 G CA -0.287 44.837 45.100 0.040 0.000 1.053 241 G HN 0.397 nan 8.290 nan 0.000 0.546 242 N N -0.931 117.795 118.700 0.042 0.000 2.504 242 N HA 0.491 5.229 4.740 -0.004 0.000 0.268 242 N C -1.155 174.368 175.510 0.021 0.000 1.184 242 N CA -0.727 52.338 53.050 0.025 0.000 0.875 242 N CB 2.346 40.844 38.487 0.019 0.000 1.630 242 N HN 0.584 nan 8.380 nan 0.000 0.486 243 R N 0.827 121.320 120.500 -0.011 0.000 2.221 243 R HA 0.508 4.846 4.340 -0.004 0.000 0.327 243 R C -0.826 175.396 176.300 -0.130 0.000 1.033 243 R CA -0.019 56.051 56.100 -0.050 0.000 0.887 243 R CB 0.411 30.686 30.300 -0.043 0.000 1.057 243 R HN 0.557 nan 8.270 nan 0.000 0.455 244 T N 3.862 118.252 114.554 -0.274 0.000 2.928 244 T HA 0.370 4.718 4.350 -0.004 0.000 0.284 244 T C -0.576 173.784 174.700 -0.566 0.000 1.008 244 T CA -0.581 61.263 62.100 -0.427 0.000 1.057 244 T CB 1.033 69.564 68.868 -0.561 0.000 1.018 244 T HN 0.514 nan 8.240 nan 0.000 0.493 245 R N 1.585 121.854 120.500 -0.385 0.000 2.532 245 R HA 0.636 4.974 4.340 -0.004 0.000 0.297 245 R C -1.972 174.197 176.300 -0.219 0.000 0.984 245 R CA -0.485 55.440 56.100 -0.292 0.000 0.884 245 R CB 1.136 31.342 30.300 -0.157 0.000 1.182 245 R HN 0.440 nan 8.270 nan 0.000 0.442 246 V N 4.224 124.033 119.914 -0.174 0.000 2.555 246 V HA 0.434 4.552 4.120 -0.004 0.000 0.302 246 V C -0.496 175.569 176.094 -0.048 0.000 1.038 246 V CA -0.787 61.462 62.300 -0.086 0.000 0.887 246 V CB 1.862 33.690 31.823 0.008 0.000 0.991 246 V HN 0.697 nan 8.190 nan 0.000 0.434 247 K N 3.028 123.394 120.400 -0.056 0.000 2.292 247 K HA 0.639 4.957 4.320 -0.004 0.000 0.257 247 K C -1.127 175.460 176.600 -0.022 0.000 0.940 247 K CA -0.594 55.686 56.287 -0.012 0.000 0.811 247 K CB 1.947 34.454 32.500 0.012 0.000 1.120 247 K HN 0.470 nan 8.250 nan 0.000 0.428 248 V N 6.389 126.308 119.914 0.008 0.000 2.222 248 V HA 0.015 4.133 4.120 -0.004 0.000 0.253 248 V C 1.380 177.476 176.094 0.003 0.000 1.210 248 V CA -0.398 61.890 62.300 -0.020 0.000 1.079 248 V CB 0.070 31.873 31.823 -0.034 0.000 1.265 248 V HN 0.778 nan 8.190 nan 0.000 0.494 249 V N 1.057 120.999 119.914 0.046 0.000 2.626 249 V HA 0.056 4.173 4.120 -0.004 0.000 0.252 249 V C 0.854 176.977 176.094 0.048 0.000 1.067 249 V CA 1.272 63.673 62.300 0.169 0.000 1.081 249 V CB -0.433 31.500 31.823 0.183 0.000 0.686 249 V HN 0.698 nan 8.190 nan 0.000 0.468 250 K N 0.893 121.264 120.400 -0.048 0.000 2.482 250 K HA 0.472 4.790 4.320 -0.004 0.000 0.251 250 K C -1.523 175.004 176.600 -0.121 0.000 0.936 250 K CA -0.617 55.607 56.287 -0.105 0.000 0.791 250 K CB 1.469 33.945 32.500 -0.040 0.000 1.213 250 K HN 0.280 nan 8.250 nan 0.000 0.428 251 N N 3.708 122.309 118.700 -0.164 0.000 2.599 251 N HA 0.163 4.901 4.740 -0.004 0.000 0.283 251 N C -0.888 174.565 175.510 -0.095 0.000 1.160 251 N CA -0.386 52.594 53.050 -0.118 0.000 0.869 251 N CB 1.300 39.701 38.487 -0.144 0.000 1.448 251 N HN 0.514 nan 8.380 nan 0.000 0.535 252 K N 1.997 122.369 120.400 -0.047 0.000 2.469 252 K HA 0.162 4.480 4.320 -0.004 0.000 0.201 252 K C 1.103 177.696 176.600 -0.013 0.000 1.028 252 K CA 0.337 56.609 56.287 -0.024 0.000 1.170 252 K CB 0.166 32.668 32.500 0.003 0.000 0.874 252 K HN 0.526 nan 8.250 nan 0.000 0.507 253 V N -4.171 115.730 119.914 -0.023 0.000 3.382 253 V HA 0.333 4.451 4.120 -0.004 0.000 0.296 253 V C 0.150 176.233 176.094 -0.019 0.000 1.529 253 V CA -0.350 61.942 62.300 -0.012 0.000 1.048 253 V CB 0.630 32.450 31.823 -0.005 0.000 0.878 253 V HN 0.068 nan 8.190 nan 0.000 0.442 254 S N 0.053 115.731 115.700 -0.037 0.000 2.578 254 S HA 0.626 5.094 4.470 -0.004 0.000 0.272 254 S C -3.296 171.263 174.600 -0.068 0.000 1.145 254 S CA -0.633 57.544 58.200 -0.038 0.000 0.835 254 S CB 1.739 64.921 63.200 -0.030 0.000 1.104 254 S HN 0.065 nan 8.310 nan 0.000 0.458 255 P HA 0.155 nan 4.420 nan 0.000 0.261 255 P C -2.284 174.919 177.300 -0.161 0.000 1.173 255 P CA -0.352 62.698 63.100 -0.084 0.000 0.760 255 P CB -0.009 31.673 31.700 -0.029 0.000 0.783 256 P HA 0.232 nan 4.420 nan 0.000 0.302 256 P C -0.168 176.836 177.300 -0.494 0.000 1.307 256 P CA -0.268 62.488 63.100 -0.574 0.000 0.754 256 P CB 0.370 31.449 31.700 -1.034 0.000 1.298 257 F N -4.689 115.263 119.950 0.003 0.000 2.953 257 F HA -0.195 4.330 4.527 -0.004 0.000 0.292 257 F C 0.675 176.477 175.800 0.002 0.000 0.747 257 F CA 0.428 58.428 58.000 0.001 0.000 1.222 257 F CB -2.494 36.508 39.000 0.004 0.000 1.457 257 F HN 0.172 nan 8.300 nan 0.000 0.383 258 K N 1.598 122.053 120.400 0.092 0.000 2.258 258 K HA 0.472 4.790 4.320 -0.004 0.000 0.264 258 K C 0.469 177.107 176.600 0.062 0.000 1.007 258 K CA -0.175 56.154 56.287 0.070 0.000 0.941 258 K CB 0.922 33.441 32.500 0.033 0.000 0.966 258 K HN 0.424 nan 8.250 nan 0.000 0.480 259 Q N -0.379 119.452 119.800 0.053 0.000 2.397 259 Q HA 0.681 5.019 4.340 -0.004 0.000 0.275 259 Q C -1.323 174.696 176.000 0.032 0.000 1.090 259 Q CA -0.905 54.918 55.803 0.034 0.000 0.809 259 Q CB 2.552 31.306 28.738 0.027 0.000 1.362 259 Q HN 0.717 nan 8.270 nan 0.000 0.431 260 A N 1.654 124.487 122.820 0.021 0.000 2.587 260 A HA 0.741 5.059 4.320 -0.004 0.000 0.293 260 A C -1.414 176.159 177.584 -0.019 0.000 1.087 260 A CA -0.581 51.482 52.037 0.043 0.000 0.692 260 A CB 1.961 21.024 19.000 0.105 0.000 1.291 260 A HN 0.696 nan 8.150 nan 0.000 0.407 261 E N -0.703 119.495 120.200 -0.003 0.000 2.392 261 E HA 0.804 5.152 4.350 -0.004 0.000 0.269 261 E C -1.541 175.071 176.600 0.020 0.000 0.924 261 E CA -0.502 55.812 56.400 -0.144 0.000 0.784 261 E CB 2.545 32.189 29.700 -0.093 0.000 1.292 261 E HN 0.792 nan 8.360 nan 0.000 0.447 262 F N -1.779 118.161 119.950 -0.018 0.000 2.878 262 F HA 0.421 4.946 4.527 -0.003 0.000 0.322 262 F C -1.874 173.919 175.800 -0.012 0.000 1.154 262 F CA -1.264 56.720 58.000 -0.026 0.000 0.896 262 F CB 0.596 39.573 39.000 -0.040 0.000 1.313 262 F HN 0.116 nan 8.300 nan 0.000 0.451 263 D N 1.652 122.253 120.400 0.335 0.000 2.185 263 D HA 0.675 5.313 4.640 -0.004 0.000 0.247 263 D C -0.600 175.852 176.300 0.254 0.000 1.027 263 D CA -0.013 54.115 54.000 0.212 0.000 0.861 263 D CB 2.444 43.305 40.800 0.101 0.000 1.202 263 D HN 0.628 nan 8.370 nan 0.000 0.453 264 I N 2.335 123.029 120.570 0.206 0.000 2.439 264 I HA 0.223 4.391 4.170 -0.004 0.000 0.283 264 I C 0.107 176.304 176.117 0.133 0.000 1.023 264 I CA -0.602 60.816 61.300 0.196 0.000 1.100 264 I CB 1.405 39.546 38.000 0.236 0.000 1.238 264 I HN 0.085 nan 8.210 nan 0.000 0.445 265 L N 5.140 126.430 121.223 0.113 0.000 2.479 265 L HA 0.392 4.729 4.340 -0.004 0.000 0.249 265 L C 0.546 177.475 176.870 0.098 0.000 1.178 265 L CA -0.563 54.327 54.840 0.085 0.000 0.811 265 L CB 0.159 42.255 42.059 0.063 0.000 1.187 265 L HN 0.619 nan 8.230 nan 0.000 0.480 266 Y N -0.636 119.707 120.300 0.071 0.000 2.359 266 Y HA 0.423 4.971 4.550 -0.004 0.000 0.330 266 Y C 1.343 177.300 175.900 0.095 0.000 1.143 266 Y CA -0.524 57.615 58.100 0.064 0.000 1.318 266 Y CB 0.418 38.898 38.460 0.034 0.000 1.234 266 Y HN 0.843 nan 8.280 nan 0.000 0.522 267 G N 0.581 109.461 108.800 0.135 0.000 2.377 267 G HA2 -0.244 3.713 3.960 -0.004 0.000 0.250 267 G HA3 -0.244 3.713 3.960 -0.004 0.000 0.250 267 G C 0.107 175.163 174.900 0.260 0.000 1.039 267 G CA 0.736 45.957 45.100 0.202 0.000 0.625 267 G HN 1.136 nan 8.290 nan 0.000 0.526 268 Q N 0.351 120.260 119.800 0.181 0.000 2.266 268 Q HA 0.596 4.934 4.340 -0.004 0.000 0.261 268 Q C 1.033 177.112 176.000 0.132 0.000 0.985 268 Q CA -0.435 55.423 55.803 0.092 0.000 0.873 268 Q CB 1.828 30.598 28.738 0.053 0.000 1.306 268 Q HN 0.389 nan 8.270 nan 0.000 0.447 269 G N 1.281 110.093 108.800 0.021 0.000 2.803 269 G HA2 0.248 4.206 3.960 -0.004 0.000 0.177 269 G HA3 0.248 4.206 3.960 -0.004 0.000 0.177 269 G C -0.018 174.999 174.900 0.196 0.000 1.629 269 G CA -0.782 44.386 45.100 0.113 0.000 1.077 269 G HN 0.577 nan 8.290 nan 0.000 0.556 270 I N 1.118 121.863 120.570 0.291 0.000 2.517 270 I HA 0.057 4.225 4.170 -0.004 0.000 0.285 270 I C 0.790 176.858 176.117 -0.081 0.000 1.106 270 I CA 0.163 61.447 61.300 -0.028 0.000 1.402 270 I CB 1.310 39.038 38.000 -0.454 0.000 1.399 270 I HN 0.203 nan 8.210 nan 0.000 0.535 271 S N 6.912 122.596 115.700 -0.027 0.000 2.503 271 S HA 0.050 4.518 4.470 -0.004 0.000 0.317 271 S C 1.512 176.056 174.600 -0.093 0.000 1.162 271 S CA -0.355 57.821 58.200 -0.040 0.000 1.124 271 S CB -0.167 63.030 63.200 -0.004 0.000 1.207 271 S HN 0.683 nan 8.310 nan 0.000 0.538 272 R N 3.420 123.843 120.500 -0.127 0.000 2.096 272 R HA -0.176 4.162 4.340 -0.004 0.000 0.240 272 R C 1.311 177.539 176.300 -0.121 0.000 1.139 272 R CA 2.337 58.348 56.100 -0.149 0.000 0.952 272 R CB -0.208 30.006 30.300 -0.143 0.000 0.854 272 R HN 0.557 nan 8.270 nan 0.000 0.436 273 E N -0.463 119.678 120.200 -0.097 0.000 2.204 273 E HA -0.067 4.281 4.350 -0.004 0.000 0.195 273 E C 1.800 178.339 176.600 -0.103 0.000 0.990 273 E CA 1.285 57.628 56.400 -0.094 0.000 0.821 273 E CB -0.408 29.248 29.700 -0.073 0.000 0.750 273 E HN 0.622 nan 8.360 nan 0.000 0.477 274 G N -0.072 108.678 108.800 -0.082 0.000 2.402 274 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.216 274 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.216 274 G C 1.767 176.624 174.900 -0.071 0.000 1.162 274 G CA 0.827 45.884 45.100 -0.072 0.000 0.777 274 G HN 0.251 nan 8.290 nan 0.000 0.539 275 S N 0.392 116.051 115.700 -0.069 0.000 2.355 275 S HA 0.007 4.475 4.470 -0.004 0.000 0.222 275 S C 2.329 176.862 174.600 -0.111 0.000 1.031 275 S CA 0.712 58.870 58.200 -0.069 0.000 0.993 275 S CB -0.252 62.890 63.200 -0.098 0.000 0.859 275 S HN 0.299 nan 8.310 nan 0.000 0.453 276 L N 1.021 122.162 121.223 -0.137 0.000 2.012 276 L HA -0.147 4.190 4.340 -0.004 0.000 0.210 276 L C 2.206 178.976 176.870 -0.166 0.000 1.073 276 L CA 1.237 55.977 54.840 -0.166 0.000 0.748 276 L CB -0.586 41.374 42.059 -0.164 0.000 0.891 276 L HN 0.310 nan 8.230 nan 0.000 0.431 277 I N -0.495 119.973 120.570 -0.170 0.000 2.113 277 I HA -0.302 3.865 4.170 -0.004 0.000 0.238 277 I C 2.256 178.285 176.117 -0.146 0.000 1.070 277 I CA 1.316 62.486 61.300 -0.217 0.000 1.332 277 I CB -0.495 37.291 38.000 -0.358 0.000 1.044 277 I HN 0.287 nan 8.210 nan 0.000 0.402 278 D N 0.742 121.074 120.400 -0.113 0.000 2.103 278 D HA -0.227 4.411 4.640 -0.004 0.000 0.190 278 D C 2.277 178.577 176.300 -0.001 0.000 0.997 278 D CA 1.671 55.650 54.000 -0.035 0.000 0.833 278 D CB -0.286 40.504 40.800 -0.017 0.000 0.961 278 D HN 0.303 nan 8.370 nan 0.000 0.447 279 M N 0.387 119.955 119.600 -0.053 0.000 2.175 279 M HA -0.061 4.417 4.480 -0.004 0.000 0.264 279 M C 2.326 178.584 176.300 -0.070 0.000 1.063 279 M CA 1.369 56.609 55.300 -0.099 0.000 1.119 279 M CB -0.420 32.044 32.600 -0.227 0.000 1.377 279 M HN 0.033 nan 8.290 nan 0.000 0.415 280 G N -0.248 108.506 108.800 -0.078 0.000 2.422 280 G HA2 -0.144 3.814 3.960 -0.004 0.000 0.218 280 G HA3 -0.144 3.814 3.960 -0.004 0.000 0.218 280 G C 1.441 176.449 174.900 0.180 0.000 1.146 280 G CA 0.815 45.912 45.100 -0.005 0.000 0.769 280 G HN 0.316 nan 8.290 nan 0.000 0.547 281 V N 1.927 121.925 119.914 0.140 0.000 2.229 281 V HA -0.159 3.959 4.120 -0.004 0.000 0.243 281 V C 2.708 178.934 176.094 0.219 0.000 1.042 281 V CA 2.237 64.653 62.300 0.192 0.000 1.000 281 V CB -0.762 31.176 31.823 0.191 0.000 0.637 281 V HN 0.775 nan 8.190 nan 0.000 0.446 282 E N 0.120 120.456 120.200 0.226 0.000 2.393 282 E HA -0.279 4.069 4.350 -0.004 0.000 0.201 282 E C 1.112 177.889 176.600 0.295 0.000 1.025 282 E CA 1.827 58.372 56.400 0.243 0.000 0.856 282 E CB -0.325 29.529 29.700 0.258 0.000 0.771 282 E HN 0.777 nan 8.360 nan 0.000 0.526 283 H N -0.783 118.390 119.070 0.172 0.000 2.469 283 H HA 0.319 4.872 4.556 -0.004 0.000 0.286 283 H C 1.005 176.470 175.328 0.230 0.000 1.106 283 H CA 0.011 56.209 56.048 0.250 0.000 1.055 283 H CB 0.937 30.933 29.762 0.390 0.000 1.618 283 H HN 0.326 nan 8.280 nan 0.000 0.559 284 G N 0.187 109.118 108.800 0.218 0.000 2.219 284 G HA2 -0.408 3.549 3.960 -0.004 0.000 0.271 284 G HA3 -0.408 3.549 3.960 -0.004 0.000 0.271 284 G C 0.878 175.817 174.900 0.065 0.000 0.991 284 G CA 1.108 46.263 45.100 0.091 0.000 0.685 284 G HN 0.447 nan 8.290 nan 0.000 0.531 285 F N -0.293 119.741 119.950 0.139 0.000 2.335 285 F HA 0.395 4.919 4.527 -0.004 0.000 0.296 285 F C 1.691 177.637 175.800 0.243 0.000 1.091 285 F CA 0.947 59.049 58.000 0.170 0.000 1.399 285 F CB 0.303 39.343 39.000 0.068 0.000 1.067 285 F HN 0.303 nan 8.300 nan 0.000 0.520 286 I N 0.969 121.748 120.570 0.348 0.000 2.389 286 I HA 0.360 4.527 4.170 -0.004 0.000 0.288 286 I C -0.595 175.682 176.117 0.266 0.000 0.999 286 I CA -0.848 60.638 61.300 0.310 0.000 1.129 286 I CB 0.623 38.722 38.000 0.165 0.000 1.288 286 I HN -0.206 nan 8.210 nan 0.000 0.444 287 R N 5.786 126.437 120.500 0.251 0.000 2.404 287 R HA 0.455 4.793 4.340 -0.004 0.000 0.291 287 R C -0.424 175.991 176.300 0.191 0.000 1.025 287 R CA -0.490 55.720 56.100 0.182 0.000 0.991 287 R CB 1.178 31.555 30.300 0.128 0.000 1.053 287 R HN 0.671 nan 8.270 nan 0.000 0.479 288 K N 0.792 121.277 120.400 0.142 0.000 2.530 288 K HA 0.496 4.814 4.320 -0.004 0.000 0.230 288 K C 0.103 176.697 176.600 -0.010 0.000 1.002 288 K CA -0.263 56.058 56.287 0.057 0.000 1.014 288 K CB 0.867 33.406 32.500 0.066 0.000 1.286 288 K HN 0.852 nan 8.250 nan 0.000 0.480 289 S N 0.721 116.423 115.700 0.004 0.000 2.564 289 S HA 0.580 5.048 4.470 -0.004 0.000 0.278 289 S C 0.993 175.578 174.600 -0.026 0.000 1.333 289 S CA -0.084 58.120 58.200 0.008 0.000 1.048 289 S CB 0.333 63.553 63.200 0.034 0.000 0.900 289 S HN 1.487 nan 8.310 nan 0.000 0.505 290 G N 1.014 109.801 108.800 -0.022 0.000 2.115 290 G HA2 0.350 4.308 3.960 -0.004 0.000 0.244 290 G HA3 0.350 4.308 3.960 -0.004 0.000 0.244 290 G C 0.905 175.798 174.900 -0.011 0.000 1.105 290 G CA 0.666 45.742 45.100 -0.039 0.000 0.893 290 G HN 1.654 nan 8.290 nan 0.000 0.443 291 S N 0.662 116.287 115.700 -0.125 0.000 2.929 291 S HA -0.173 4.295 4.470 -0.004 0.000 0.271 291 S C 0.090 174.507 174.600 -0.304 0.000 1.295 291 S CA 1.940 60.053 58.200 -0.145 0.000 1.277 291 S CB -1.401 61.840 63.200 0.068 0.000 1.557 291 S HN 0.843 nan 8.310 nan 0.000 0.666 292 W N 0.934 122.034 121.300 -0.334 0.000 2.664 292 W HA 0.622 5.280 4.660 -0.003 0.000 0.314 292 W C -0.737 175.618 176.519 -0.273 0.000 1.010 292 W CA -0.671 56.520 57.345 -0.257 0.000 1.306 292 W CB 0.501 29.890 29.460 -0.119 0.000 1.254 292 W HN 0.041 nan 8.180 nan 0.000 0.404 293 F N 2.689 122.671 119.950 0.055 0.000 2.529 293 F HA 0.419 4.943 4.527 -0.004 0.000 0.365 293 F C 1.258 177.121 175.800 0.105 0.000 1.102 293 F CA 0.070 58.105 58.000 0.058 0.000 1.271 293 F CB 0.633 39.625 39.000 -0.013 0.000 1.120 293 F HN 0.079 nan 8.300 nan 0.000 0.579 294 T N 1.058 115.781 114.554 0.283 0.000 2.952 294 T HA 0.544 4.892 4.350 -0.004 0.000 0.305 294 T C -1.711 173.142 174.700 0.256 0.000 1.064 294 T CA -0.827 61.397 62.100 0.206 0.000 1.008 294 T CB 1.493 70.448 68.868 0.145 0.000 1.078 294 T HN 0.484 nan 8.240 nan 0.000 0.459 295 Y N 1.666 122.007 120.300 0.069 0.000 2.421 295 Y HA 0.551 5.099 4.550 -0.003 0.000 0.339 295 Y C 0.557 176.500 175.900 0.072 0.000 0.996 295 Y CA -0.986 57.165 58.100 0.086 0.000 1.046 295 Y CB 1.975 40.496 38.460 0.102 0.000 1.226 295 Y HN 1.011 nan 8.280 nan 0.000 0.445 296 E N 3.833 123.725 120.200 -0.514 0.000 2.735 296 E HA -0.238 4.110 4.350 -0.004 0.000 0.261 296 E C 1.042 177.492 176.600 -0.249 0.000 1.137 296 E CA 2.266 58.329 56.400 -0.563 0.000 0.754 296 E CB -1.254 27.755 29.700 -1.152 0.000 1.352 296 E HN 1.491 nan 8.360 nan 0.000 0.430 297 G N -1.650 107.074 108.800 -0.127 0.000 2.232 297 G HA2 -0.300 3.658 3.960 -0.004 0.000 0.226 297 G HA3 -0.300 3.658 3.960 -0.004 0.000 0.226 297 G C 0.033 174.908 174.900 -0.042 0.000 0.996 297 G CA 0.067 45.126 45.100 -0.068 0.000 0.626 297 G HN 0.387 nan 8.290 nan 0.000 0.509 298 E N 0.746 120.920 120.200 -0.044 0.000 2.313 298 E HA 0.493 4.841 4.350 -0.004 0.000 0.272 298 E C 0.150 176.729 176.600 -0.035 0.000 1.038 298 E CA -0.460 55.929 56.400 -0.018 0.000 0.863 298 E CB 1.145 30.860 29.700 0.025 0.000 1.060 298 E HN 0.374 nan 8.360 nan 0.000 0.402 299 Q N 2.191 121.961 119.800 -0.050 0.000 2.286 299 Q HA 0.075 4.413 4.340 -0.004 0.000 0.257 299 Q C -0.138 175.714 176.000 -0.246 0.000 0.941 299 Q CA -0.207 55.587 55.803 -0.016 0.000 0.912 299 Q CB 0.593 29.374 28.738 0.071 0.000 1.192 299 Q HN 0.440 nan 8.270 nan 0.000 0.410 300 L N 2.681 123.798 121.223 -0.176 0.000 2.556 300 L HA 0.447 4.785 4.340 -0.004 0.000 0.226 300 L C 0.591 177.355 176.870 -0.177 0.000 1.089 300 L CA 1.069 55.627 54.840 -0.470 0.000 0.864 300 L CB 0.511 42.448 42.059 -0.203 0.000 1.067 300 L HN 0.847 nan 8.230 nan 0.000 0.477 301 G N -1.574 107.213 108.800 -0.021 0.000 2.362 301 G HA2 0.344 4.301 3.960 -0.004 0.000 0.656 301 G HA3 0.344 4.301 3.960 -0.004 0.000 0.656 301 G C -0.956 173.412 174.900 -0.886 0.000 1.376 301 G CA -0.405 44.488 45.100 -0.345 0.000 0.971 301 G HN 0.204 nan 8.290 nan 0.000 0.636 302 Q N -0.508 118.402 119.800 -1.484 0.000 2.303 302 Q HA 0.870 5.208 4.340 -0.004 0.000 0.257 302 Q C 1.019 176.719 176.000 -0.501 0.000 0.941 302 Q CA 0.609 55.557 55.803 -1.426 0.000 0.931 302 Q CB 1.248 29.075 28.738 -1.519 0.000 1.215 302 Q HN 2.808 nan 8.270 nan 0.000 0.437 303 G N 0.302 108.954 108.800 -0.248 0.000 3.172 303 G HA2 0.322 4.280 3.960 -0.004 0.000 0.686 303 G HA3 0.322 4.280 3.960 -0.004 0.000 0.686 303 G C 0.815 175.841 174.900 0.210 0.000 1.009 303 G CA 0.265 45.376 45.100 0.017 0.000 0.787 303 G HN 1.761 nan 8.290 nan 0.000 0.559 304 K N 1.484 122.085 120.400 0.335 0.000 2.066 304 K HA -0.269 4.049 4.320 -0.004 0.000 0.221 304 K C 2.236 178.805 176.600 -0.051 0.000 1.056 304 K CA 2.580 58.881 56.287 0.022 0.000 0.950 304 K CB -0.916 31.582 32.500 -0.003 0.000 0.726 304 K HN 0.816 nan 8.250 nan 0.000 0.456 305 E N 0.856 121.052 120.200 -0.007 0.000 2.114 305 E HA -0.180 4.167 4.350 -0.004 0.000 0.199 305 E C 2.002 178.598 176.600 -0.006 0.000 1.008 305 E CA 1.361 57.754 56.400 -0.012 0.000 0.810 305 E CB -0.373 29.326 29.700 -0.000 0.000 0.739 305 E HN 0.697 nan 8.360 nan 0.000 0.456 306 N N 0.272 118.966 118.700 -0.009 0.000 2.188 306 N HA -0.106 4.632 4.740 -0.004 0.000 0.184 306 N C 1.784 177.319 175.510 0.042 0.000 1.018 306 N CA 1.164 54.214 53.050 -0.001 0.000 0.858 306 N CB -0.052 38.389 38.487 -0.076 0.000 0.989 306 N HN 0.113 nan 8.380 nan 0.000 0.426 307 A N 1.937 124.763 122.820 0.009 0.000 1.855 307 A HA -0.129 4.189 4.320 -0.004 0.000 0.215 307 A C 2.257 179.860 177.584 0.031 0.000 1.191 307 A CA 0.953 52.993 52.037 0.005 0.000 0.613 307 A CB -0.613 18.255 19.000 -0.221 0.000 0.829 307 A HN 0.166 nan 8.150 nan 0.000 0.442 308 R N 0.009 120.478 120.500 -0.051 0.000 2.115 308 R HA -0.236 4.102 4.340 -0.004 0.000 0.239 308 R C 2.246 178.551 176.300 0.007 0.000 1.133 308 R CA 2.317 58.392 56.100 -0.041 0.000 0.935 308 R CB -0.357 29.913 30.300 -0.049 0.000 0.853 308 R HN 0.572 nan 8.270 nan 0.000 0.433 309 K N -0.437 119.978 120.400 0.026 0.000 2.001 309 K HA -0.229 4.089 4.320 -0.004 0.000 0.214 309 K C 2.016 178.641 176.600 0.042 0.000 1.050 309 K CA 2.008 58.312 56.287 0.028 0.000 0.934 309 K CB -0.555 31.970 32.500 0.041 0.000 0.718 309 K HN 0.142 nan 8.250 nan 0.000 0.443 310 F N 1.882 121.826 119.950 -0.011 0.000 2.045 310 F HA -0.310 4.215 4.527 -0.004 0.000 0.297 310 F C 1.907 177.707 175.800 -0.001 0.000 1.114 310 F CA 1.565 59.570 58.000 0.009 0.000 1.207 310 F CB -0.406 38.612 39.000 0.030 0.000 0.964 310 F HN -0.088 nan 8.300 nan 0.000 0.486 311 L N 0.205 121.494 121.223 0.110 0.000 2.127 311 L HA -0.205 4.133 4.340 -0.004 0.000 0.211 311 L C 2.801 179.607 176.870 -0.107 0.000 1.089 311 L CA 1.886 56.724 54.840 -0.003 0.000 0.757 311 L CB -1.687 40.394 42.059 0.036 0.000 0.899 311 L HN 0.355 nan 8.230 nan 0.000 0.434 312 L N -0.911 120.261 121.223 -0.086 0.000 1.994 312 L HA -0.152 4.186 4.340 -0.004 0.000 0.208 312 L C 2.781 179.577 176.870 -0.123 0.000 1.071 312 L CA 2.762 57.550 54.840 -0.087 0.000 0.745 312 L CB -1.991 40.035 42.059 -0.056 0.000 0.892 312 L HN 0.394 nan 8.230 nan 0.000 0.431 313 E N 0.185 120.288 120.200 -0.161 0.000 2.031 313 E HA -0.241 4.107 4.350 -0.004 0.000 0.193 313 E C 1.624 178.083 176.600 -0.236 0.000 0.994 313 E CA 1.091 57.383 56.400 -0.180 0.000 0.800 313 E CB -1.135 28.458 29.700 -0.178 0.000 0.752 313 E HN 0.874 nan 8.360 nan 0.000 0.447 314 N N 0.996 119.450 118.700 -0.410 0.000 3.178 314 N HA 0.141 4.879 4.740 -0.004 0.000 0.300 314 N C 1.173 176.555 175.510 -0.213 0.000 1.242 314 N CA 0.495 53.315 53.050 -0.384 0.000 1.192 314 N CB 0.431 38.476 38.487 -0.737 0.000 1.463 314 N HN 0.510 nan 8.380 nan 0.000 0.539 315 T N -2.603 111.866 114.554 -0.141 0.000 2.848 315 T HA -0.226 4.122 4.350 -0.004 0.000 0.269 315 T C 1.208 175.874 174.700 -0.057 0.000 1.081 315 T CA 1.297 63.343 62.100 -0.090 0.000 1.125 315 T CB -0.019 68.806 68.868 -0.072 0.000 0.848 315 T HN 0.179 nan 8.240 nan 0.000 0.503 316 D N 1.098 121.472 120.400 -0.044 0.000 2.097 316 D HA 0.074 4.712 4.640 -0.004 0.000 0.197 316 D C 1.156 177.473 176.300 0.029 0.000 0.984 316 D CA 0.497 54.495 54.000 -0.004 0.000 0.826 316 D CB -0.512 40.294 40.800 0.010 0.000 0.973 316 D HN 0.355 nan 8.370 nan 0.000 0.460 317 V N -0.276 119.667 119.914 0.049 0.000 3.566 317 V HA 0.257 4.375 4.120 -0.004 0.000 0.301 317 V C 1.614 177.730 176.094 0.036 0.000 1.105 317 V CA 0.290 62.670 62.300 0.133 0.000 1.142 317 V CB 0.773 32.751 31.823 0.258 0.000 1.107 317 V HN 0.438 nan 8.190 nan 0.000 0.481 318 A N 0.071 122.890 122.820 -0.000 0.000 2.070 318 A HA -0.319 3.999 4.320 -0.004 0.000 0.231 318 A C 1.831 179.362 177.584 -0.088 0.000 0.501 318 A CA 1.896 53.888 52.037 -0.075 0.000 1.119 318 A CB -2.100 16.863 19.000 -0.061 0.000 1.430 318 A HN 0.839 nan 8.150 nan 0.000 0.706 319 N N -0.437 118.232 118.700 -0.051 0.000 2.142 319 N HA -0.135 4.603 4.740 -0.004 0.000 0.186 319 N C 1.727 177.212 175.510 -0.043 0.000 1.023 319 N CA 1.615 54.635 53.050 -0.050 0.000 0.852 319 N CB -0.228 38.241 38.487 -0.030 0.000 0.998 319 N HN 0.844 nan 8.380 nan 0.000 0.424 320 E N 1.053 121.253 120.200 0.000 0.000 2.023 320 E HA -0.138 4.210 4.350 -0.004 0.000 0.196 320 E C 2.143 178.716 176.600 -0.045 0.000 1.003 320 E CA 0.963 57.388 56.400 0.041 0.000 0.809 320 E CB -0.043 29.759 29.700 0.170 0.000 0.755 320 E HN 0.269 nan 8.360 nan 0.000 0.449 321 I N 1.067 121.546 120.570 -0.151 0.000 2.194 321 I HA -0.289 3.879 4.170 -0.004 0.000 0.246 321 I C 2.669 178.605 176.117 -0.302 0.000 1.093 321 I CA 1.316 62.421 61.300 -0.325 0.000 1.355 321 I CB -0.487 37.264 38.000 -0.415 0.000 1.046 321 I HN 0.279 nan 8.210 nan 0.000 0.413 322 E N 1.391 121.465 120.200 -0.210 0.000 2.153 322 E HA -0.257 4.091 4.350 -0.004 0.000 0.194 322 E C 2.431 178.921 176.600 -0.185 0.000 0.988 322 E CA 1.840 58.122 56.400 -0.197 0.000 0.811 322 E CB 0.105 29.720 29.700 -0.142 0.000 0.746 322 E HN 0.541 nan 8.360 nan 0.000 0.466 323 K N 1.095 121.413 120.400 -0.137 0.000 1.975 323 K HA -0.123 4.195 4.320 -0.004 0.000 0.210 323 K C 2.380 178.901 176.600 -0.132 0.000 1.041 323 K CA 2.170 58.399 56.287 -0.096 0.000 0.942 323 K CB -1.579 30.900 32.500 -0.036 0.000 0.729 323 K HN 0.218 nan 8.250 nan 0.000 0.439 324 K N 1.150 121.469 120.400 -0.135 0.000 2.049 324 K HA -0.179 4.139 4.320 -0.004 0.000 0.219 324 K C 2.319 178.614 176.600 -0.510 0.000 1.056 324 K CA 2.245 58.435 56.287 -0.160 0.000 0.946 324 K CB -1.273 31.177 32.500 -0.082 0.000 0.723 324 K HN 0.540 nan 8.250 nan 0.000 0.453 325 I N 0.947 120.999 120.570 -0.862 0.000 2.179 325 I HA -0.251 3.917 4.170 -0.004 0.000 0.242 325 I C 3.232 179.155 176.117 -0.322 0.000 1.088 325 I CA 2.037 62.868 61.300 -0.781 0.000 1.357 325 I CB -0.764 36.844 38.000 -0.654 0.000 1.051 325 I HN 0.565 nan 8.210 nan 0.000 0.409 326 K N 1.181 121.435 120.400 -0.242 0.000 2.044 326 K HA -0.256 4.062 4.320 -0.004 0.000 0.210 326 K C 1.798 178.359 176.600 -0.065 0.000 1.049 326 K CA 2.135 58.342 56.287 -0.133 0.000 0.927 326 K CB -1.286 31.148 32.500 -0.110 0.000 0.713 326 K HN 0.572 nan 8.250 nan 0.000 0.443 327 E N -0.032 120.144 120.200 -0.041 0.000 2.023 327 E HA -0.196 4.152 4.350 -0.004 0.000 0.196 327 E C 2.337 178.980 176.600 0.072 0.000 1.003 327 E CA 1.301 57.716 56.400 0.026 0.000 0.809 327 E CB -0.160 29.576 29.700 0.060 0.000 0.755 327 E HN 0.548 nan 8.360 nan 0.000 0.449 328 K N 0.335 120.819 120.400 0.141 0.000 2.286 328 K HA -0.205 4.113 4.320 -0.004 0.000 0.203 328 K C 1.469 178.159 176.600 0.150 0.000 1.045 328 K CA 0.964 57.378 56.287 0.212 0.000 0.935 328 K CB 0.152 32.912 32.500 0.434 0.000 0.737 328 K HN -0.029 nan 8.250 nan 0.000 0.460 329 L N -1.762 119.516 121.223 0.091 0.000 2.864 329 L HA 0.323 4.660 4.340 -0.004 0.000 0.177 329 L C 1.207 178.099 176.870 0.036 0.000 1.341 329 L CA 1.093 55.975 54.840 0.071 0.000 0.892 329 L CB -0.525 41.561 42.059 0.045 0.000 1.290 329 L HN 0.116 nan 8.230 nan 0.000 0.545 330 G N 0.000 108.804 108.800 0.007 0.000 5.446 330 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 330 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 330 G CA 0.000 45.100 45.100 0.000 0.000 0.502 330 G HN 0.000 nan 8.290 nan 0.000 0.925