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 2zrb_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 EIEGEXXXXX VGLQARLMSQ ALRKMTGALN NSGTTAIFIN ELXXXXXXXX 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 0.000 177.304 177.300 0.007 0.000 1.155 6 P CA 0.000 63.104 63.100 0.006 0.000 0.800 6 P CB 0.000 31.704 31.700 0.006 0.000 0.726 7 D N 1.379 121.783 120.400 0.007 0.000 2.658 7 D HA -0.076 4.562 4.640 -0.003 0.000 0.230 7 D C 1.533 177.838 176.300 0.008 0.000 1.118 7 D CA 0.605 54.609 54.000 0.007 0.000 0.848 7 D CB 1.245 42.050 40.800 0.007 0.000 1.160 7 D HN 0.244 nan 8.370 nan 0.000 0.497 8 R N 3.229 123.734 120.500 0.009 0.000 2.103 8 R HA -0.161 4.178 4.340 -0.003 0.000 0.234 8 R C 2.340 178.646 176.300 0.011 0.000 1.132 8 R CA 1.938 58.044 56.100 0.010 0.000 0.925 8 R CB -1.176 29.130 30.300 0.010 0.000 0.842 8 R HN 0.533 nan 8.270 nan 0.000 0.430 9 E N 1.446 121.653 120.200 0.010 0.000 2.147 9 E HA -0.283 4.065 4.350 -0.003 0.000 0.199 9 E C 2.267 178.874 176.600 0.011 0.000 1.005 9 E CA 2.434 58.841 56.400 0.011 0.000 0.810 9 E CB -0.857 28.849 29.700 0.010 0.000 0.736 9 E HN 0.681 nan 8.360 nan 0.000 0.460 10 K N 0.056 120.462 120.400 0.010 0.000 2.044 10 K HA 0.484 4.802 4.320 -0.003 0.000 0.204 10 K C 2.775 179.382 176.600 0.011 0.000 1.049 10 K CA 1.678 57.971 56.287 0.010 0.000 0.945 10 K CB -1.090 31.415 32.500 0.009 0.000 0.724 10 K HN 0.826 nan 8.250 nan 0.000 0.440 11 A N 1.069 123.895 122.820 0.011 0.000 1.841 11 A HA -0.045 4.273 4.320 -0.003 0.000 0.216 11 A C 2.389 179.982 177.584 0.015 0.000 1.199 11 A CA 1.958 54.002 52.037 0.012 0.000 0.621 11 A CB -0.802 18.204 19.000 0.011 0.000 0.835 11 A HN 0.654 nan 8.150 nan 0.000 0.445 12 L N 0.144 121.376 121.223 0.015 0.000 2.030 12 L HA -0.313 4.025 4.340 -0.003 0.000 0.222 12 L C 2.293 179.175 176.870 0.019 0.000 1.082 12 L CA 2.883 57.734 54.840 0.018 0.000 0.785 12 L CB -0.818 41.251 42.059 0.017 0.000 0.895 12 L HN 0.615 nan 8.230 nan 0.000 0.439 13 E N -1.078 119.133 120.200 0.017 0.000 2.077 13 E HA -0.239 4.109 4.350 -0.003 0.000 0.193 13 E C 2.461 179.072 176.600 0.018 0.000 0.989 13 E CA 1.731 58.142 56.400 0.018 0.000 0.800 13 E CB -0.522 29.188 29.700 0.015 0.000 0.746 13 E HN 0.610 nan 8.360 nan 0.000 0.452 14 L N 1.295 122.528 121.223 0.016 0.000 2.012 14 L HA -0.071 4.267 4.340 -0.003 0.000 0.210 14 L C 2.668 179.550 176.870 0.019 0.000 1.073 14 L CA 2.501 57.350 54.840 0.015 0.000 0.748 14 L CB -1.976 40.090 42.059 0.013 0.000 0.891 14 L HN 0.301 nan 8.230 nan 0.000 0.431 15 A N -1.110 121.724 122.820 0.022 0.000 1.841 15 A HA -0.248 4.070 4.320 -0.003 0.000 0.216 15 A C 2.506 180.113 177.584 0.039 0.000 1.199 15 A CA 2.515 54.570 52.037 0.030 0.000 0.621 15 A CB -0.705 18.313 19.000 0.030 0.000 0.835 15 A HN 0.787 nan 8.150 nan 0.000 0.445 16 M N -0.276 119.346 119.600 0.037 0.000 2.204 16 M HA -0.314 4.165 4.480 -0.003 0.000 0.255 16 M C 2.215 178.543 176.300 0.047 0.000 1.073 16 M CA 2.539 57.864 55.300 0.043 0.000 1.084 16 M CB -0.332 32.288 32.600 0.033 0.000 1.289 16 M HN 0.448 nan 8.290 nan 0.000 0.419 17 A N -0.722 122.118 122.820 0.034 0.000 2.032 17 A HA -0.290 4.028 4.320 -0.003 0.000 0.221 17 A C 1.850 179.452 177.584 0.030 0.000 1.165 17 A CA 2.142 54.197 52.037 0.030 0.000 0.645 17 A CB -0.923 18.089 19.000 0.020 0.000 0.807 17 A HN 0.780 nan 8.150 nan 0.000 0.453 18 Q N 0.045 119.865 119.800 0.033 0.000 2.119 18 Q HA -0.078 4.260 4.340 -0.003 0.000 0.201 18 Q C 1.649 177.672 176.000 0.039 0.000 0.972 18 Q CA 1.860 57.678 55.803 0.024 0.000 0.847 18 Q CB -0.406 28.348 28.738 0.028 0.000 0.903 18 Q HN 0.715 nan 8.270 nan 0.000 0.433 19 I N 0.316 120.946 120.570 0.100 0.000 2.439 19 I HA -0.174 3.995 4.170 -0.003 0.000 0.251 19 I C 1.407 177.645 176.117 0.201 0.000 1.139 19 I CA 0.811 62.244 61.300 0.222 0.000 1.438 19 I CB -0.261 37.880 38.000 0.235 0.000 1.085 19 I HN 0.158 nan 8.210 nan 0.000 0.427 20 D N 1.583 122.047 120.400 0.108 0.000 2.097 20 D HA -0.147 4.491 4.640 -0.003 0.000 0.197 20 D C 2.492 178.817 176.300 0.043 0.000 0.984 20 D CA 1.917 55.967 54.000 0.083 0.000 0.826 20 D CB -0.169 40.662 40.800 0.051 0.000 0.973 20 D HN 0.288 nan 8.370 nan 0.000 0.460 21 K N 1.196 121.600 120.400 0.008 0.000 2.026 21 K HA -0.111 4.207 4.320 -0.003 0.000 0.208 21 K C 1.876 178.418 176.600 -0.098 0.000 1.048 21 K CA 1.428 57.695 56.287 -0.033 0.000 0.929 21 K CB -1.010 31.469 32.500 -0.035 0.000 0.713 21 K HN 0.134 nan 8.250 nan 0.000 0.439 22 N N -1.376 117.220 118.700 -0.172 0.000 2.396 22 N HA 0.047 4.786 4.740 -0.003 0.000 0.180 22 N C 0.797 175.857 175.510 -0.750 0.000 1.028 22 N CA 1.377 54.140 53.050 -0.478 0.000 0.893 22 N CB 0.092 38.165 38.487 -0.690 0.000 0.967 22 N HN 0.508 nan 8.380 nan 0.000 0.440 23 F N -1.163 118.788 119.950 0.003 0.000 2.815 23 F HA 0.382 4.907 4.527 -0.002 0.000 0.328 23 F C 1.105 176.908 175.800 0.004 0.000 0.982 23 F CA 0.012 58.014 58.000 0.002 0.000 1.154 23 F CB 0.872 39.873 39.000 0.002 0.000 0.980 23 F HN -0.126 nan 8.300 nan 0.000 0.603 24 G N -0.207 108.689 108.800 0.161 0.000 2.336 24 G HA2 0.338 4.297 3.960 -0.003 0.000 0.300 24 G HA3 0.338 4.297 3.960 -0.003 0.000 0.300 24 G C 0.354 175.296 174.900 0.071 0.000 1.375 24 G CA -0.182 44.977 45.100 0.099 0.000 0.885 24 G HN 0.100 nan 8.290 nan 0.000 0.599 25 K N -0.619 119.810 120.400 0.049 0.000 2.013 25 K HA 0.172 4.490 4.320 -0.003 0.000 0.225 25 K C 1.897 178.518 176.600 0.034 0.000 1.056 25 K CA 2.622 58.930 56.287 0.034 0.000 0.971 25 K CB -0.962 31.553 32.500 0.026 0.000 0.731 25 K HN 2.310 nan 8.250 nan 0.000 0.450 26 G N -0.495 108.324 108.800 0.030 0.000 4.943 26 G HA2 0.420 4.379 3.960 -0.003 0.000 0.315 26 G HA3 0.420 4.379 3.960 -0.003 0.000 0.315 26 G C 0.536 175.449 174.900 0.022 0.000 1.437 26 G CA 0.532 45.645 45.100 0.022 0.000 1.027 26 G HN 0.339 nan 8.290 nan 0.000 0.567 27 S N -0.465 115.262 115.700 0.045 0.000 2.515 27 S HA 0.064 4.533 4.470 -0.003 0.000 0.231 27 S C 0.668 175.275 174.600 0.012 0.000 0.987 27 S CA 0.386 58.607 58.200 0.035 0.000 0.936 27 S CB 0.293 63.547 63.200 0.090 0.000 0.766 27 S HN 0.279 nan 8.310 nan 0.000 0.528 28 V N 2.056 121.983 119.914 0.022 0.000 2.610 28 V HA 0.436 4.555 4.120 -0.003 0.000 0.298 28 V C -0.603 175.501 176.094 0.016 0.000 1.067 28 V CA -0.417 61.893 62.300 0.017 0.000 0.894 28 V CB 1.588 33.428 31.823 0.029 0.000 1.015 28 V HN 0.233 nan 8.190 nan 0.000 0.432 29 M N 3.157 122.762 119.600 0.008 0.000 2.796 29 M HA 0.670 5.148 4.480 -0.003 0.000 0.303 29 M C -0.401 175.909 176.300 0.016 0.000 1.240 29 M CA -0.884 54.420 55.300 0.007 0.000 0.831 29 M CB 2.858 35.452 32.600 -0.010 0.000 1.750 29 M HN 0.463 nan 8.290 nan 0.000 0.484 30 R N 0.848 121.358 120.500 0.017 0.000 2.337 30 R HA 0.416 4.754 4.340 -0.003 0.000 0.319 30 R C 0.536 176.854 176.300 0.029 0.000 0.954 30 R CA -0.235 55.880 56.100 0.026 0.000 0.840 30 R CB 0.691 31.005 30.300 0.023 0.000 1.164 30 R HN 0.761 nan 8.270 nan 0.000 0.472 31 L N 2.589 123.839 121.223 0.046 0.000 2.230 31 L HA -0.277 4.061 4.340 -0.003 0.000 0.217 31 L C 2.026 178.923 176.870 0.044 0.000 1.090 31 L CA 1.901 56.776 54.840 0.058 0.000 0.771 31 L CB -0.252 41.867 42.059 0.099 0.000 0.892 31 L HN 0.882 nan 8.230 nan 0.000 0.438 32 G N -1.225 107.597 108.800 0.037 0.000 2.396 32 G HA2 -0.120 3.838 3.960 -0.003 0.000 0.214 32 G HA3 -0.120 3.838 3.960 -0.003 0.000 0.214 32 G C 0.476 175.391 174.900 0.025 0.000 1.166 32 G CA -0.302 44.817 45.100 0.031 0.000 0.793 32 G HN 0.346 nan 8.290 nan 0.000 0.533 33 E N 0.872 121.084 120.200 0.021 0.000 3.056 33 E HA -0.073 4.276 4.350 -0.003 0.000 0.264 33 E C 0.443 177.053 176.600 0.016 0.000 0.899 33 E CA 0.312 56.722 56.400 0.017 0.000 0.966 33 E CB 0.330 30.037 29.700 0.013 0.000 0.913 33 E HN 0.474 nan 8.360 nan 0.000 0.522 34 E N 1.899 122.109 120.200 0.017 0.000 2.463 34 E HA 0.015 4.364 4.350 -0.003 0.000 0.193 34 E C 0.262 176.870 176.600 0.013 0.000 1.041 34 E CA -0.008 56.403 56.400 0.017 0.000 0.879 34 E CB 0.212 29.924 29.700 0.021 0.000 0.997 34 E HN 0.432 nan 8.360 nan 0.000 0.478 35 V N -0.075 119.846 119.914 0.011 0.000 2.877 35 V HA 0.118 4.236 4.120 -0.003 0.000 0.294 35 V C 0.084 176.182 176.094 0.007 0.000 1.280 35 V CA 0.678 62.983 62.300 0.009 0.000 1.372 35 V CB -0.420 31.408 31.823 0.008 0.000 0.867 35 V HN 0.339 nan 8.190 nan 0.000 0.513 36 R N 1.838 122.342 120.500 0.007 0.000 2.518 36 R HA 0.824 5.163 4.340 -0.003 0.000 0.287 36 R C -0.404 175.899 176.300 0.005 0.000 1.135 36 R CA 0.473 56.576 56.100 0.005 0.000 0.967 36 R CB 0.944 31.247 30.300 0.006 0.000 1.212 36 R HN 2.483 nan 8.270 nan 0.000 0.422 37 Q N 0.157 119.959 119.800 0.004 0.000 2.804 37 Q HA 0.883 5.221 4.340 -0.003 0.000 0.302 37 Q C -1.183 174.819 176.000 0.004 0.000 0.885 37 Q CA 0.356 56.162 55.803 0.004 0.000 0.759 37 Q CB 0.212 28.954 28.738 0.006 0.000 1.465 37 Q HN 2.255 nan 8.270 nan 0.000 0.432 38 P HA 0.185 nan 4.420 nan 0.000 0.222 38 P C 1.796 179.097 177.300 0.002 0.000 0.501 38 P CA 4.279 67.382 63.100 0.004 0.000 1.080 38 P CB -2.581 29.123 31.700 0.006 0.000 0.494 39 I N -3.657 116.914 120.570 0.001 0.000 4.907 39 I HA -0.041 4.128 4.170 -0.003 0.000 0.038 39 I C 2.084 178.200 176.117 -0.001 0.000 0.635 39 I CA 3.451 64.751 61.300 -0.002 0.000 0.208 39 I CB -2.143 35.855 38.000 -0.004 0.000 0.321 39 I HN 2.405 nan 8.210 nan 0.000 0.150 40 S N -0.312 115.387 115.700 -0.003 0.000 3.530 40 S HA 0.312 4.780 4.470 -0.003 0.000 0.472 40 S C -0.348 174.250 174.600 -0.004 0.000 0.818 40 S CA 0.993 59.191 58.200 -0.003 0.000 1.367 40 S CB -1.818 61.383 63.200 0.001 0.000 0.912 40 S HN 2.758 nan 8.310 nan 0.000 0.672 41 V N 2.825 122.734 119.914 -0.008 0.000 2.769 41 V HA 0.797 4.915 4.120 -0.003 0.000 0.312 41 V C 0.069 176.154 176.094 -0.015 0.000 1.061 41 V CA -1.158 61.135 62.300 -0.011 0.000 0.931 41 V CB 2.134 33.948 31.823 -0.015 0.000 1.010 41 V HN 0.471 nan 8.190 nan 0.000 0.433 42 I N 4.548 125.110 120.570 -0.014 0.000 2.297 42 I HA 0.405 4.573 4.170 -0.003 0.000 0.291 42 I C -2.258 173.841 176.117 -0.029 0.000 1.033 42 I CA -1.894 59.395 61.300 -0.017 0.000 1.253 42 I CB 1.594 39.589 38.000 -0.008 0.000 1.396 42 I HN 0.481 nan 8.210 nan 0.000 0.476 43 P HA -0.012 nan 4.420 nan 0.000 0.267 43 P C 0.833 178.088 177.300 -0.076 0.000 1.200 43 P CA 0.060 63.120 63.100 -0.066 0.000 0.772 43 P CB 0.534 32.188 31.700 -0.077 0.000 0.855 44 T N -1.258 113.233 114.554 -0.106 0.000 3.081 44 T HA 0.249 4.597 4.350 -0.003 0.000 0.250 44 T C 1.304 175.858 174.700 -0.245 0.000 1.100 44 T CA 0.463 62.490 62.100 -0.123 0.000 1.038 44 T CB -0.714 68.084 68.868 -0.117 0.000 0.962 44 T HN 0.649 nan 8.240 nan 0.000 0.516 45 G N 0.378 109.011 108.800 -0.278 0.000 2.157 45 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.239 45 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.239 45 G C 0.100 174.710 174.900 -0.484 0.000 0.982 45 G CA 0.083 44.929 45.100 -0.425 0.000 0.650 45 G HN 0.932 nan 8.290 nan 0.000 0.527 46 S N -0.283 115.175 115.700 -0.403 0.000 2.774 46 S HA 0.536 5.005 4.470 -0.003 0.000 0.297 46 S C 1.199 175.668 174.600 -0.217 0.000 1.143 46 S CA 0.025 57.986 58.200 -0.399 0.000 1.090 46 S CB 0.773 63.601 63.200 -0.620 0.000 1.019 46 S HN 0.886 nan 8.310 nan 0.000 0.482 47 I N 5.674 126.135 120.570 -0.181 0.000 2.248 47 I HA -0.163 4.005 4.170 -0.003 0.000 0.248 47 I C 2.290 178.349 176.117 -0.096 0.000 1.107 47 I CA 2.594 63.810 61.300 -0.140 0.000 1.373 47 I CB -0.435 37.472 38.000 -0.156 0.000 1.055 47 I HN 0.783 nan 8.210 nan 0.000 0.418 48 S N 0.185 115.850 115.700 -0.058 0.000 2.355 48 S HA -0.199 4.269 4.470 -0.003 0.000 0.222 48 S C 2.171 176.793 174.600 0.038 0.000 1.031 48 S CA 1.440 59.645 58.200 0.008 0.000 0.993 48 S CB -1.262 61.984 63.200 0.077 0.000 0.859 48 S HN 0.567 nan 8.310 nan 0.000 0.453 49 L N 1.376 122.632 121.223 0.055 0.000 2.141 49 L HA -0.122 4.217 4.340 -0.003 0.000 0.209 49 L C 1.961 178.834 176.870 0.004 0.000 1.094 49 L CA 1.822 56.703 54.840 0.068 0.000 0.763 49 L CB -0.568 41.540 42.059 0.083 0.000 0.908 49 L HN 0.196 nan 8.230 nan 0.000 0.437 50 D N -0.317 120.059 120.400 -0.039 0.000 2.092 50 D HA -0.204 4.435 4.640 -0.003 0.000 0.193 50 D C 2.231 178.515 176.300 -0.027 0.000 0.994 50 D CA 2.074 56.046 54.000 -0.046 0.000 0.828 50 D CB -0.288 40.468 40.800 -0.073 0.000 0.963 50 D HN 0.388 nan 8.370 nan 0.000 0.450 51 V N -0.906 118.993 119.914 -0.025 0.000 2.407 51 V HA -0.123 3.995 4.120 -0.003 0.000 0.248 51 V C 2.252 178.350 176.094 0.006 0.000 1.055 51 V CA 1.736 64.030 62.300 -0.010 0.000 1.049 51 V CB -1.182 30.637 31.823 -0.006 0.000 0.662 51 V HN 0.144 nan 8.190 nan 0.000 0.455 52 A N 0.897 123.725 122.820 0.014 0.000 1.948 52 A HA -0.115 4.204 4.320 -0.003 0.000 0.220 52 A C 2.213 179.801 177.584 0.006 0.000 1.177 52 A CA 2.359 54.408 52.037 0.022 0.000 0.636 52 A CB -0.797 18.224 19.000 0.035 0.000 0.815 52 A HN 0.619 nan 8.150 nan 0.000 0.449 53 L N -1.487 119.735 121.223 -0.001 0.000 2.552 53 L HA 0.098 4.436 4.340 -0.003 0.000 0.227 53 L C 2.097 178.959 176.870 -0.014 0.000 1.146 53 L CA 0.533 55.366 54.840 -0.012 0.000 0.858 53 L CB -0.388 41.664 42.059 -0.012 0.000 0.969 53 L HN 0.631 nan 8.230 nan 0.000 0.451 54 G N 1.519 110.314 108.800 -0.008 0.000 2.480 54 G HA2 -0.390 3.569 3.960 -0.003 0.000 0.246 54 G HA3 -0.390 3.569 3.960 -0.003 0.000 0.246 54 G C 0.947 175.843 174.900 -0.007 0.000 1.073 54 G CA 0.813 45.910 45.100 -0.005 0.000 0.643 54 G HN 0.545 nan 8.290 nan 0.000 0.525 55 I N -1.931 118.633 120.570 -0.011 0.000 3.904 55 I HA 0.583 4.752 4.170 -0.003 0.000 0.333 55 I C 1.567 177.675 176.117 -0.015 0.000 1.361 55 I CA 0.655 61.949 61.300 -0.010 0.000 1.116 55 I CB 0.120 38.115 38.000 -0.008 0.000 1.028 55 I HN 1.279 nan 8.210 nan 0.000 0.398 56 G N 1.066 109.854 108.800 -0.019 0.000 2.153 56 G HA2 -0.035 3.923 3.960 -0.003 0.000 0.252 56 G HA3 -0.035 3.923 3.960 -0.003 0.000 0.252 56 G C 0.353 175.232 174.900 -0.034 0.000 0.994 56 G CA -0.003 45.079 45.100 -0.030 0.000 0.698 56 G HN 1.293 nan 8.290 nan 0.000 0.521 57 G N -1.713 107.071 108.800 -0.027 0.000 2.316 57 G HA2 0.521 4.479 3.960 -0.003 0.000 0.296 57 G HA3 0.521 4.479 3.960 -0.003 0.000 0.296 57 G C -0.620 174.271 174.900 -0.015 0.000 1.399 57 G CA -0.631 44.453 45.100 -0.027 0.000 0.833 57 G HN 0.872 nan 8.290 nan 0.000 0.565 58 L N 2.319 123.536 121.223 -0.010 0.000 2.410 58 L HA 0.307 4.645 4.340 -0.003 0.000 0.273 58 L C -1.527 175.346 176.870 0.004 0.000 1.144 58 L CA -1.425 53.416 54.840 0.001 0.000 0.863 58 L CB 0.794 42.857 42.059 0.008 0.000 1.140 58 L HN 0.327 nan 8.230 nan 0.000 0.463 59 P HA 0.032 nan 4.420 nan 0.000 0.265 59 P C -0.714 176.595 177.300 0.015 0.000 1.193 59 P CA -0.027 63.079 63.100 0.010 0.000 0.765 59 P CB 0.595 32.303 31.700 0.013 0.000 0.823 60 R N 1.734 122.241 120.500 0.013 0.000 2.531 60 R HA 0.384 4.723 4.340 -0.003 0.000 0.273 60 R C 1.309 177.621 176.300 0.021 0.000 1.070 60 R CA 0.278 56.387 56.100 0.015 0.000 1.112 60 R CB 0.077 30.382 30.300 0.009 0.000 1.049 60 R HN 0.854 nan 8.270 nan 0.000 0.508 61 G N 1.481 110.296 108.800 0.025 0.000 2.143 61 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.249 61 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.249 61 G C 0.056 174.983 174.900 0.045 0.000 0.981 61 G CA 0.269 45.388 45.100 0.031 0.000 0.665 61 G HN 0.458 nan 8.290 nan 0.000 0.528 62 R N -1.088 119.441 120.500 0.050 0.000 2.803 62 R HA 0.708 5.046 4.340 -0.003 0.000 0.276 62 R C -0.161 176.194 176.300 0.091 0.000 0.978 62 R CA -0.454 55.685 56.100 0.067 0.000 0.939 62 R CB 2.004 32.336 30.300 0.054 0.000 1.179 62 R HN 0.419 nan 8.270 nan 0.000 0.472 63 V N 4.831 124.818 119.914 0.122 0.000 2.461 63 V HA 0.499 4.617 4.120 -0.003 0.000 0.275 63 V C -0.531 175.661 176.094 0.162 0.000 1.047 63 V CA -0.166 62.242 62.300 0.181 0.000 0.955 63 V CB 0.553 32.499 31.823 0.205 0.000 0.988 63 V HN 0.580 nan 8.190 nan 0.000 0.471 64 I N 5.913 126.598 120.570 0.192 0.000 2.608 64 I HA 0.533 4.702 4.170 -0.003 0.000 0.295 64 I C -0.430 175.811 176.117 0.208 0.000 1.049 64 I CA -0.588 60.802 61.300 0.149 0.000 1.063 64 I CB 2.123 40.180 38.000 0.095 0.000 1.248 64 I HN 0.645 nan 8.210 nan 0.000 0.424 65 E N 6.976 127.273 120.200 0.162 0.000 2.191 65 E HA 0.508 4.857 4.350 -0.003 0.000 0.263 65 E C -1.512 175.173 176.600 0.142 0.000 0.881 65 E CA -0.572 55.945 56.400 0.194 0.000 0.757 65 E CB 1.677 31.488 29.700 0.184 0.000 1.147 65 E HN 0.524 nan 8.360 nan 0.000 0.414 66 I N 6.523 127.176 120.570 0.139 0.000 2.359 66 I HA 0.256 4.425 4.170 -0.003 0.000 0.284 66 I C -0.719 175.474 176.117 0.126 0.000 1.018 66 I CA -0.847 60.494 61.300 0.068 0.000 1.173 66 I CB 0.171 38.211 38.000 0.066 0.000 1.326 66 I HN 0.510 nan 8.210 nan 0.000 0.462 67 Y N 4.866 125.198 120.300 0.053 0.000 2.650 67 Y HA 1.005 5.555 4.550 0.000 0.000 0.331 67 Y C 0.158 176.080 175.900 0.036 0.000 1.082 67 Y CA -1.219 56.906 58.100 0.043 0.000 1.171 67 Y CB 1.466 39.945 38.460 0.031 0.000 1.326 67 Y HN 0.581 nan 8.280 nan 0.000 0.513 68 G N -0.056 108.958 108.800 0.357 0.000 2.337 68 G HA2 0.386 4.344 3.960 -0.003 0.000 0.298 68 G HA3 0.386 4.344 3.960 -0.003 0.000 0.298 68 G C -3.502 171.486 174.900 0.147 0.000 1.335 68 G CA -1.128 44.098 45.100 0.211 0.000 0.875 68 G HN 0.552 nan 8.290 nan 0.000 0.579 69 P HA 0.376 nan 4.420 nan 0.000 0.323 69 P C -0.228 177.100 177.300 0.047 0.000 1.309 69 P CA -0.422 62.714 63.100 0.060 0.000 0.739 69 P CB 0.498 32.224 31.700 0.043 0.000 1.454 70 E N -0.642 119.577 120.200 0.031 0.000 2.349 70 E HA 0.238 4.586 4.350 -0.003 0.000 0.265 70 E C -0.039 176.570 176.600 0.016 0.000 1.064 70 E CA -0.220 56.194 56.400 0.023 0.000 0.886 70 E CB 0.213 29.921 29.700 0.014 0.000 1.036 70 E HN 0.325 nan 8.360 nan 0.000 0.413 71 S N 0.728 116.434 115.700 0.010 0.000 3.641 71 S HA -0.183 4.286 4.470 -0.003 0.000 0.346 71 S C 0.519 175.126 174.600 0.011 0.000 1.074 71 S CA 0.670 58.871 58.200 0.002 0.000 1.026 71 S CB -1.148 62.049 63.200 -0.004 0.000 0.908 71 S HN 0.548 nan 8.310 nan 0.000 0.479 72 S N -0.291 115.422 115.700 0.023 0.000 2.503 72 S HA 0.452 4.921 4.470 -0.003 0.000 0.215 72 S C 1.633 176.258 174.600 0.042 0.000 1.003 72 S CA 0.498 58.712 58.200 0.024 0.000 0.910 72 S CB 0.643 63.862 63.200 0.030 0.000 0.790 72 S HN 1.938 nan 8.310 nan 0.000 0.514 73 G N 1.998 110.836 108.800 0.063 0.000 2.130 73 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.216 73 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.216 73 G C 0.681 175.666 174.900 0.141 0.000 0.999 73 G CA 0.469 45.638 45.100 0.116 0.000 0.686 73 G HN 0.438 nan 8.290 nan 0.000 0.515 74 K N -0.110 120.351 120.400 0.103 0.000 2.026 74 K HA -0.082 4.236 4.320 -0.003 0.000 0.208 74 K C 2.891 179.563 176.600 0.120 0.000 1.048 74 K CA 2.024 58.373 56.287 0.104 0.000 0.929 74 K CB -0.406 32.145 32.500 0.085 0.000 0.713 74 K HN 0.583 nan 8.250 nan 0.000 0.439 75 T N -0.998 113.627 114.554 0.119 0.000 2.833 75 T HA -0.111 4.238 4.350 -0.003 0.000 0.269 75 T C 2.042 176.845 174.700 0.172 0.000 1.054 75 T CA 1.688 63.875 62.100 0.145 0.000 1.135 75 T CB -0.637 68.322 68.868 0.152 0.000 0.869 75 T HN 0.041 nan 8.240 nan 0.000 0.466 76 T N 1.955 116.624 114.554 0.192 0.000 2.708 76 T HA -0.064 4.284 4.350 -0.003 0.000 0.266 76 T C 2.129 176.937 174.700 0.180 0.000 1.037 76 T CA 1.390 63.624 62.100 0.224 0.000 1.146 76 T CB -0.633 68.412 68.868 0.295 0.000 0.865 76 T HN 0.289 nan 8.240 nan 0.000 0.435 77 V N 1.871 121.909 119.914 0.206 0.000 2.261 77 V HA -0.193 3.925 4.120 -0.003 0.000 0.246 77 V C 2.934 179.110 176.094 0.138 0.000 1.047 77 V CA 1.805 64.212 62.300 0.179 0.000 1.015 77 V CB -1.353 30.572 31.823 0.170 0.000 0.642 77 V HN 0.535 nan 8.190 nan 0.000 0.446 78 A N -0.405 122.486 122.820 0.119 0.000 1.917 78 A HA -0.197 4.121 4.320 -0.003 0.000 0.219 78 A C 2.257 179.905 177.584 0.107 0.000 1.182 78 A CA 2.011 54.106 52.037 0.096 0.000 0.633 78 A CB -0.603 18.448 19.000 0.085 0.000 0.819 78 A HN 0.506 nan 8.150 nan 0.000 0.448 79 L N -1.749 119.543 121.223 0.114 0.000 2.056 79 L HA -0.165 4.173 4.340 -0.003 0.000 0.207 79 L C 2.671 179.547 176.870 0.010 0.000 1.078 79 L CA 1.235 56.114 54.840 0.066 0.000 0.749 79 L CB -0.699 41.379 42.059 0.033 0.000 0.901 79 L HN 0.474 nan 8.230 nan 0.000 0.433 80 H N -0.179 118.889 119.070 -0.003 0.000 2.387 80 H HA -0.138 4.416 4.556 -0.003 0.000 0.299 80 H C 2.204 177.507 175.328 -0.043 0.000 1.099 80 H CA 1.465 57.481 56.048 -0.053 0.000 1.315 80 H CB -0.007 29.700 29.762 -0.092 0.000 1.380 80 H HN 0.356 nan 8.280 nan 0.000 0.513 81 A N 0.502 123.385 122.820 0.104 0.000 1.865 81 A HA -0.159 4.159 4.320 -0.003 0.000 0.217 81 A C 2.879 180.486 177.584 0.038 0.000 1.191 81 A CA 2.021 54.088 52.037 0.049 0.000 0.623 81 A CB -1.024 18.000 19.000 0.040 0.000 0.826 81 A HN 0.224 nan 8.150 nan 0.000 0.444 82 V N 0.099 120.040 119.914 0.046 0.000 2.278 82 V HA -0.343 3.775 4.120 -0.003 0.000 0.251 82 V C 3.050 179.155 176.094 0.018 0.000 1.062 82 V CA 2.270 64.593 62.300 0.037 0.000 1.038 82 V CB -1.583 30.275 31.823 0.058 0.000 0.646 82 V HN 0.669 nan 8.190 nan 0.000 0.447 83 A N 0.729 123.558 122.820 0.014 0.000 1.859 83 A HA -0.298 4.020 4.320 -0.003 0.000 0.217 83 A C 2.091 179.677 177.584 0.004 0.000 1.198 83 A CA 2.426 54.465 52.037 0.002 0.000 0.629 83 A CB -0.820 18.188 19.000 0.012 0.000 0.830 83 A HN 0.627 nan 8.150 nan 0.000 0.446 84 N N 0.267 118.973 118.700 0.010 0.000 2.120 84 N HA -0.096 4.643 4.740 -0.003 0.000 0.188 84 N C 1.867 177.372 175.510 -0.008 0.000 1.024 84 N CA 1.567 54.613 53.050 -0.006 0.000 0.852 84 N CB -0.657 37.819 38.487 -0.017 0.000 1.003 84 N HN 0.496 nan 8.380 nan 0.000 0.424 85 A N 1.215 124.034 122.820 -0.001 0.000 2.019 85 A HA -0.149 4.169 4.320 -0.003 0.000 0.219 85 A C 2.176 179.758 177.584 -0.003 0.000 1.164 85 A CA 1.170 53.206 52.037 -0.002 0.000 0.644 85 A CB -0.344 18.658 19.000 0.004 0.000 0.805 85 A HN 0.332 nan 8.150 nan 0.000 0.449 86 Q N -0.989 118.810 119.800 -0.003 0.000 2.089 86 Q HA 0.041 4.380 4.340 -0.003 0.000 0.195 86 Q C 2.355 178.349 176.000 -0.010 0.000 0.963 86 Q CA 0.915 56.715 55.803 -0.006 0.000 0.834 86 Q CB -0.329 28.404 28.738 -0.007 0.000 0.906 86 Q HN 0.637 nan 8.270 nan 0.000 0.452 87 A N 0.954 123.767 122.820 -0.012 0.000 2.194 87 A HA -0.081 4.238 4.320 -0.003 0.000 0.220 87 A C 1.582 179.157 177.584 -0.015 0.000 1.162 87 A CA 1.494 53.521 52.037 -0.016 0.000 0.674 87 A CB -0.291 18.698 19.000 -0.019 0.000 0.789 87 A HN 0.305 nan 8.150 nan 0.000 0.470 88 A N -1.080 121.732 122.820 -0.013 0.000 2.911 88 A HA 0.509 4.828 4.320 -0.003 0.000 0.304 88 A C 1.120 178.699 177.584 -0.010 0.000 1.144 88 A CA 0.427 52.456 52.037 -0.012 0.000 0.988 88 A CB -1.110 17.882 19.000 -0.013 0.000 1.141 88 A HN 1.815 nan 8.150 nan 0.000 0.552 89 G N -0.241 108.553 108.800 -0.009 0.000 2.363 89 G HA2 0.165 4.124 3.960 -0.003 0.000 0.286 89 G HA3 0.165 4.124 3.960 -0.003 0.000 0.286 89 G C 0.412 175.309 174.900 -0.006 0.000 0.975 89 G CA 0.436 45.531 45.100 -0.008 0.000 1.309 89 G HN 1.544 nan 8.290 nan 0.000 0.491 90 G N -0.656 108.141 108.800 -0.005 0.000 2.574 90 G HA2 0.727 4.685 3.960 -0.003 0.000 0.299 90 G HA3 0.727 4.685 3.960 -0.003 0.000 0.299 90 G C -0.389 174.511 174.900 -0.001 0.000 1.298 90 G CA -1.197 43.901 45.100 -0.003 0.000 0.952 90 G HN 0.657 nan 8.290 nan 0.000 0.477 91 I N 1.115 121.685 120.570 0.000 0.000 2.377 91 I HA 0.571 4.739 4.170 -0.003 0.000 0.293 91 I C 0.485 176.606 176.117 0.006 0.000 0.987 91 I CA -0.676 60.625 61.300 0.002 0.000 1.185 91 I CB 1.899 39.899 38.000 0.001 0.000 1.341 91 I HN 0.549 nan 8.210 nan 0.000 0.455 92 A N 5.037 127.865 122.820 0.013 0.000 2.355 92 A HA 0.941 5.259 4.320 -0.003 0.000 0.324 92 A C -0.696 176.910 177.584 0.037 0.000 1.117 92 A CA -0.594 51.457 52.037 0.024 0.000 0.785 92 A CB 1.557 20.578 19.000 0.036 0.000 1.254 92 A HN 0.801 nan 8.150 nan 0.000 0.453 93 A N 0.959 123.804 122.820 0.041 0.000 2.353 93 A HA 0.662 4.980 4.320 -0.003 0.000 0.299 93 A C -1.380 176.255 177.584 0.085 0.000 1.089 93 A CA -0.309 51.760 52.037 0.054 0.000 0.736 93 A CB 0.586 19.594 19.000 0.013 0.000 1.195 93 A HN 1.108 nan 8.150 nan 0.000 0.447 94 F N 4.400 124.328 119.950 -0.038 0.000 2.388 94 F HA 0.532 5.057 4.527 -0.003 0.000 0.358 94 F C -0.269 175.509 175.800 -0.036 0.000 1.122 94 F CA -0.973 57.005 58.000 -0.038 0.000 1.056 94 F CB 1.013 39.999 39.000 -0.024 0.000 1.155 94 F HN 0.409 nan 8.300 nan 0.000 0.461 95 I N 5.182 125.659 120.570 -0.155 0.000 2.268 95 I HA 0.080 4.248 4.170 -0.003 0.000 0.290 95 I C -0.202 175.868 176.117 -0.077 0.000 1.125 95 I CA -0.320 60.933 61.300 -0.079 0.000 1.236 95 I CB -0.083 37.835 38.000 -0.137 0.000 1.469 95 I HN 0.513 nan 8.210 nan 0.000 0.512 96 D N 4.800 125.292 120.400 0.153 0.000 2.383 96 D HA 0.406 5.044 4.640 -0.003 0.000 0.252 96 D C 0.616 177.039 176.300 0.205 0.000 1.166 96 D CA 0.093 54.245 54.000 0.253 0.000 0.879 96 D CB 1.328 42.362 40.800 0.390 0.000 1.164 96 D HN 0.607 nan 8.370 nan 0.000 0.462 97 A N 3.850 126.786 122.820 0.193 0.000 2.671 97 A HA 0.136 4.454 4.320 -0.003 0.000 0.265 97 A C 1.055 178.677 177.584 0.063 0.000 1.148 97 A CA -0.336 51.800 52.037 0.164 0.000 0.977 97 A CB 0.357 19.398 19.000 0.068 0.000 1.242 97 A HN 0.531 nan 8.150 nan 0.000 0.591 98 E N -0.245 120.029 120.200 0.123 0.000 2.399 98 E HA 0.101 4.449 4.350 -0.003 0.000 0.205 98 E C -0.574 176.037 176.600 0.019 0.000 0.906 98 E CA 0.313 56.708 56.400 -0.008 0.000 0.998 98 E CB -0.186 29.550 29.700 0.060 0.000 1.002 98 E HN 0.788 nan 8.360 nan 0.000 0.501 99 H N -0.443 118.673 119.070 0.078 0.000 2.770 99 H HA -0.185 4.371 4.556 -0.001 0.000 0.309 99 H C 0.704 176.054 175.328 0.037 0.000 1.206 99 H CA 0.058 56.139 56.048 0.054 0.000 1.147 99 H CB -1.386 28.396 29.762 0.032 0.000 1.422 99 H HN 0.227 nan 8.280 nan 0.000 0.420 100 A N 0.285 123.198 122.820 0.155 0.000 2.324 100 A HA 0.211 4.529 4.320 -0.003 0.000 0.220 100 A C 0.899 178.506 177.584 0.039 0.000 1.209 100 A CA -0.315 51.769 52.037 0.078 0.000 0.918 100 A CB 0.549 19.587 19.000 0.063 0.000 0.959 100 A HN 0.214 nan 8.150 nan 0.000 0.507 101 L N 1.276 122.518 121.223 0.032 0.000 2.593 101 L HA 0.138 4.476 4.340 -0.003 0.000 0.287 101 L C -0.606 176.223 176.870 -0.068 0.000 1.243 101 L CA 0.607 55.402 54.840 -0.075 0.000 0.890 101 L CB 0.122 42.014 42.059 -0.279 0.000 1.134 101 L HN 0.238 nan 8.230 nan 0.000 0.502 102 D N 6.627 126.993 120.400 -0.057 0.000 2.454 102 D HA 0.330 4.968 4.640 -0.003 0.000 0.247 102 D C -1.879 174.415 176.300 -0.010 0.000 1.129 102 D CA -1.821 52.163 54.000 -0.027 0.000 0.877 102 D CB 1.673 42.465 40.800 -0.014 0.000 1.082 102 D HN 0.373 nan 8.370 nan 0.000 0.537 103 P HA -0.118 nan 4.420 nan 0.000 0.222 103 P C 0.932 178.220 177.300 -0.020 0.000 1.147 103 P CA 0.667 63.735 63.100 -0.053 0.000 0.790 103 P CB 0.782 32.441 31.700 -0.069 0.000 0.780 104 E N -0.591 119.614 120.200 0.008 0.000 2.047 104 E HA -0.190 4.158 4.350 -0.003 0.000 0.191 104 E C 2.114 178.742 176.600 0.047 0.000 0.987 104 E CA 1.070 57.481 56.400 0.017 0.000 0.799 104 E CB -0.927 28.788 29.700 0.024 0.000 0.752 104 E HN 0.372 nan 8.360 nan 0.000 0.449 105 Y N 1.451 121.715 120.300 -0.060 0.000 2.200 105 Y HA -0.163 4.386 4.550 -0.002 0.000 0.290 105 Y C 2.266 178.114 175.900 -0.087 0.000 1.137 105 Y CA 1.502 59.563 58.100 -0.064 0.000 1.163 105 Y CB -0.398 38.028 38.460 -0.057 0.000 0.988 105 Y HN 0.003 nan 8.280 nan 0.000 0.518 106 A N 0.940 123.764 122.820 0.006 0.000 1.859 106 A HA -0.280 4.039 4.320 -0.003 0.000 0.217 106 A C 2.344 179.832 177.584 -0.160 0.000 1.198 106 A CA 3.236 55.207 52.037 -0.110 0.000 0.629 106 A CB -1.585 17.372 19.000 -0.073 0.000 0.830 106 A HN 0.486 nan 8.150 nan 0.000 0.446 107 K N -0.004 120.332 120.400 -0.106 0.000 2.211 107 K HA -0.094 4.225 4.320 -0.003 0.000 0.204 107 K C 1.927 178.459 176.600 -0.114 0.000 1.047 107 K CA 2.083 58.313 56.287 -0.094 0.000 0.935 107 K CB -0.664 31.797 32.500 -0.064 0.000 0.728 107 K HN 0.596 nan 8.250 nan 0.000 0.452 108 K N -0.269 120.044 120.400 -0.145 0.000 2.505 108 K HA 0.224 4.542 4.320 -0.003 0.000 0.192 108 K C 1.153 177.621 176.600 -0.220 0.000 1.025 108 K CA 0.156 56.351 56.287 -0.153 0.000 1.086 108 K CB -0.109 32.311 32.500 -0.133 0.000 0.840 108 K HN 0.402 nan 8.250 nan 0.000 0.514 109 L N -1.821 119.239 121.223 -0.272 0.000 2.672 109 L HA 0.225 4.563 4.340 -0.003 0.000 0.236 109 L C 1.048 177.826 176.870 -0.154 0.000 1.092 109 L CA 0.490 55.147 54.840 -0.305 0.000 0.887 109 L CB 0.962 42.687 42.059 -0.557 0.000 1.168 109 L HN 0.396 nan 8.230 nan 0.000 0.502 110 G N -0.135 108.593 108.800 -0.121 0.000 2.227 110 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.168 110 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.168 110 G C 0.135 174.998 174.900 -0.062 0.000 1.006 110 G CA -0.269 44.790 45.100 -0.069 0.000 0.684 110 G HN -0.026 nan 8.290 nan 0.000 0.489 111 V N 1.803 121.668 119.914 -0.082 0.000 2.637 111 V HA 0.320 4.439 4.120 -0.003 0.000 0.296 111 V C 0.372 176.434 176.094 -0.054 0.000 1.046 111 V CA 0.049 62.311 62.300 -0.063 0.000 1.066 111 V CB 1.675 33.452 31.823 -0.076 0.000 0.968 111 V HN 0.307 nan 8.190 nan 0.000 0.483 112 D N 3.396 123.772 120.400 -0.040 0.000 2.500 112 D HA 0.099 4.737 4.640 -0.003 0.000 0.219 112 D C 1.404 177.680 176.300 -0.040 0.000 1.137 112 D CA 0.224 54.202 54.000 -0.036 0.000 0.946 112 D CB 1.288 42.072 40.800 -0.027 0.000 1.022 112 D HN 0.820 nan 8.370 nan 0.000 0.518 113 T N 0.203 114.727 114.554 -0.050 0.000 2.788 113 T HA -0.179 4.170 4.350 -0.003 0.000 0.268 113 T C 1.310 175.982 174.700 -0.047 0.000 1.044 113 T CA 0.823 62.888 62.100 -0.059 0.000 1.139 113 T CB 0.146 68.972 68.868 -0.069 0.000 0.867 113 T HN 0.198 nan 8.240 nan 0.000 0.454 114 D N 2.359 122.736 120.400 -0.038 0.000 2.116 114 D HA -0.090 4.548 4.640 -0.003 0.000 0.193 114 D C 2.000 178.285 176.300 -0.026 0.000 0.998 114 D CA 1.964 55.945 54.000 -0.031 0.000 0.836 114 D CB -0.380 40.404 40.800 -0.026 0.000 0.951 114 D HN 0.669 nan 8.370 nan 0.000 0.449 115 S N 0.158 115.844 115.700 -0.023 0.000 2.677 115 S HA 0.223 4.691 4.470 -0.003 0.000 0.246 115 S C 0.189 174.781 174.600 -0.013 0.000 1.005 115 S CA -0.607 57.583 58.200 -0.017 0.000 1.062 115 S CB -0.156 63.035 63.200 -0.014 0.000 0.778 115 S HN 0.046 nan 8.310 nan 0.000 0.461 116 L N 1.855 123.067 121.223 -0.018 0.000 2.287 116 L HA 0.531 4.869 4.340 -0.003 0.000 0.287 116 L C -0.647 176.223 176.870 -0.001 0.000 1.022 116 L CA -0.849 53.985 54.840 -0.010 0.000 0.814 116 L CB 1.083 43.123 42.059 -0.032 0.000 1.217 116 L HN 0.297 nan 8.230 nan 0.000 0.420 117 L N 6.216 127.450 121.223 0.019 0.000 2.313 117 L HA 0.410 4.748 4.340 -0.003 0.000 0.282 117 L C -0.146 176.757 176.870 0.056 0.000 1.092 117 L CA -0.331 54.524 54.840 0.025 0.000 0.831 117 L CB 1.283 43.355 42.059 0.023 0.000 1.159 117 L HN 0.473 nan 8.230 nan 0.000 0.442 118 V N 3.419 123.359 119.914 0.043 0.000 2.815 118 V HA 0.726 4.845 4.120 -0.003 0.000 0.314 118 V C -0.452 175.678 176.094 0.060 0.000 1.064 118 V CA -0.130 62.218 62.300 0.080 0.000 0.952 118 V CB 2.392 34.224 31.823 0.015 0.000 1.020 118 V HN 0.814 nan 8.190 nan 0.000 0.439 119 S N 3.947 119.700 115.700 0.088 0.000 2.533 119 S HA 0.547 5.016 4.470 -0.003 0.000 0.271 119 S C -1.238 173.394 174.600 0.053 0.000 1.143 119 S CA -0.583 57.645 58.200 0.046 0.000 0.891 119 S CB 1.950 65.169 63.200 0.032 0.000 1.105 119 S HN 0.814 nan 8.310 nan 0.000 0.468 120 Q N 3.340 123.150 119.800 0.016 0.000 2.788 120 Q HA 0.326 4.665 4.340 -0.003 0.000 0.261 120 Q C -2.481 173.538 176.000 0.031 0.000 1.029 120 Q CA -1.751 54.060 55.803 0.013 0.000 0.848 120 Q CB 1.092 29.763 28.738 -0.112 0.000 1.185 120 Q HN 0.460 nan 8.270 nan 0.000 0.482 121 P HA -0.125 nan 4.420 nan 0.000 0.271 121 P C -0.057 177.276 177.300 0.056 0.000 1.212 121 P CA 0.304 63.428 63.100 0.040 0.000 0.788 121 P CB 0.730 32.452 31.700 0.037 0.000 0.865 122 D N -1.441 118.985 120.400 0.043 0.000 2.407 122 D HA 0.061 4.700 4.640 -0.003 0.000 0.208 122 D C 0.415 176.740 176.300 0.042 0.000 1.083 122 D CA 0.708 54.736 54.000 0.047 0.000 0.844 122 D CB 0.333 41.153 40.800 0.033 0.000 0.967 122 D HN 0.496 nan 8.370 nan 0.000 0.506 123 T N -4.676 109.899 114.554 0.036 0.000 2.821 123 T HA 0.454 4.803 4.350 -0.003 0.000 0.306 123 T C 1.216 175.934 174.700 0.029 0.000 1.313 123 T CA -0.444 61.673 62.100 0.029 0.000 1.012 123 T CB 1.531 70.413 68.868 0.022 0.000 1.298 123 T HN -0.154 nan 8.240 nan 0.000 0.502 124 G N 0.397 109.213 108.800 0.026 0.000 2.440 124 G HA2 -0.147 3.812 3.960 -0.003 0.000 0.218 124 G HA3 -0.147 3.812 3.960 -0.003 0.000 0.218 124 G C 0.997 175.913 174.900 0.026 0.000 1.154 124 G CA 1.186 46.304 45.100 0.029 0.000 0.767 124 G HN 0.816 nan 8.290 nan 0.000 0.552 125 E N -0.014 120.198 120.200 0.020 0.000 2.017 125 E HA -0.130 4.219 4.350 -0.003 0.000 0.193 125 E C 2.457 179.067 176.600 0.017 0.000 0.997 125 E CA 1.364 57.774 56.400 0.017 0.000 0.804 125 E CB -0.410 29.298 29.700 0.012 0.000 0.757 125 E HN 0.597 nan 8.360 nan 0.000 0.448 126 Q N 0.248 120.058 119.800 0.017 0.000 2.173 126 Q HA -0.272 4.067 4.340 -0.003 0.000 0.208 126 Q C 1.993 178.002 176.000 0.015 0.000 0.989 126 Q CA 1.812 57.624 55.803 0.015 0.000 0.872 126 Q CB -0.205 28.543 28.738 0.017 0.000 0.909 126 Q HN 0.304 nan 8.270 nan 0.000 0.420 127 A N 0.689 123.521 122.820 0.019 0.000 1.845 127 A HA -0.164 4.154 4.320 -0.003 0.000 0.215 127 A C 1.996 179.586 177.584 0.010 0.000 1.195 127 A CA 1.488 53.533 52.037 0.015 0.000 0.616 127 A CB -0.839 18.174 19.000 0.021 0.000 0.832 127 A HN 0.470 nan 8.150 nan 0.000 0.443 128 L N -0.608 120.629 121.223 0.024 0.000 2.456 128 L HA -0.113 4.226 4.340 -0.003 0.000 0.224 128 L C 2.484 179.364 176.870 0.016 0.000 1.148 128 L CA 0.596 55.455 54.840 0.031 0.000 0.825 128 L CB -0.358 41.729 42.059 0.046 0.000 0.937 128 L HN 0.384 nan 8.230 nan 0.000 0.450 129 E N 0.677 120.884 120.200 0.011 0.000 2.022 129 E HA -0.109 4.239 4.350 -0.003 0.000 0.190 129 E C 2.104 178.705 176.600 0.003 0.000 0.973 129 E CA 1.132 57.536 56.400 0.006 0.000 0.816 129 E CB -0.283 29.421 29.700 0.007 0.000 0.781 129 E HN 0.502 nan 8.360 nan 0.000 0.456 130 I N -0.600 119.971 120.570 0.002 0.000 2.908 130 I HA -0.136 4.032 4.170 -0.003 0.000 0.271 130 I C 1.846 177.958 176.117 -0.008 0.000 1.275 130 I CA 1.631 62.931 61.300 -0.001 0.000 1.446 130 I CB -0.375 37.626 38.000 0.002 0.000 1.092 130 I HN -0.048 nan 8.210 nan 0.000 0.482 131 A N 0.630 123.443 122.820 -0.012 0.000 1.956 131 A HA -0.077 4.241 4.320 -0.003 0.000 0.212 131 A C 2.170 179.743 177.584 -0.017 0.000 1.188 131 A CA 0.938 52.958 52.037 -0.028 0.000 0.675 131 A CB -0.628 18.343 19.000 -0.048 0.000 0.845 131 A HN 0.595 nan 8.150 nan 0.000 0.455 132 D N -0.592 119.806 120.400 -0.003 0.000 2.194 132 D HA -0.108 4.530 4.640 -0.003 0.000 0.204 132 D C 1.833 178.133 176.300 0.000 0.000 0.964 132 D CA 1.101 55.102 54.000 0.002 0.000 0.846 132 D CB -0.109 40.694 40.800 0.005 0.000 0.962 132 D HN 0.424 nan 8.370 nan 0.000 0.490 133 M N -0.086 119.513 119.600 -0.001 0.000 2.099 133 M HA -0.140 4.338 4.480 -0.003 0.000 0.262 133 M C 2.154 178.453 176.300 -0.002 0.000 1.067 133 M CA 0.858 56.158 55.300 -0.001 0.000 1.124 133 M CB 0.002 32.602 32.600 -0.000 0.000 1.353 133 M HN 0.024 nan 8.290 nan 0.000 0.410 134 L N -0.330 120.890 121.223 -0.005 0.000 2.131 134 L HA -0.153 4.185 4.340 -0.003 0.000 0.210 134 L C 2.130 178.997 176.870 -0.006 0.000 1.092 134 L CA 1.249 56.085 54.840 -0.006 0.000 0.759 134 L CB -0.561 41.492 42.059 -0.010 0.000 0.903 134 L HN 0.122 nan 8.230 nan 0.000 0.435 135 V N -0.814 119.096 119.914 -0.006 0.000 2.323 135 V HA -0.230 3.888 4.120 -0.003 0.000 0.244 135 V C 2.549 178.644 176.094 0.002 0.000 1.041 135 V CA 1.468 63.766 62.300 -0.003 0.000 1.025 135 V CB -0.437 31.386 31.823 -0.000 0.000 0.656 135 V HN 0.411 nan 8.190 nan 0.000 0.451 136 R N 0.750 121.251 120.500 0.003 0.000 2.200 136 R HA -0.145 4.193 4.340 -0.003 0.000 0.234 136 R C 2.407 178.709 176.300 0.003 0.000 1.127 136 R CA 1.513 57.615 56.100 0.004 0.000 0.989 136 R CB -0.542 29.760 30.300 0.004 0.000 0.869 136 R HN 0.680 nan 8.270 nan 0.000 0.459 137 S N -0.050 115.651 115.700 0.002 0.000 2.500 137 S HA -0.068 4.401 4.470 -0.003 0.000 0.239 137 S C 1.616 176.217 174.600 0.002 0.000 0.989 137 S CA 0.828 59.029 58.200 0.001 0.000 0.951 137 S CB -0.265 62.935 63.200 0.000 0.000 0.759 137 S HN 0.529 nan 8.310 nan 0.000 0.523 138 G N 0.579 109.381 108.800 0.002 0.000 2.212 138 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.267 138 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.267 138 G C 0.815 175.716 174.900 0.002 0.000 1.002 138 G CA 0.410 45.511 45.100 0.003 0.000 0.729 138 G HN 1.305 nan 8.290 nan 0.000 0.517 139 A N -0.975 121.846 122.820 0.001 0.000 2.044 139 A HA 0.645 4.963 4.320 -0.003 0.000 0.213 139 A C 1.428 179.012 177.584 0.000 0.000 1.169 139 A CA 0.593 52.631 52.037 0.000 0.000 0.724 139 A CB 0.151 19.151 19.000 -0.000 0.000 0.840 139 A HN 0.557 nan 8.150 nan 0.000 0.463 140 L N -0.087 121.136 121.223 -0.000 0.000 2.472 140 L HA 0.196 4.534 4.340 -0.003 0.000 0.260 140 L C 0.561 177.431 176.870 -0.000 0.000 1.209 140 L CA -0.341 54.498 54.840 -0.001 0.000 0.817 140 L CB 0.500 42.556 42.059 -0.004 0.000 1.106 140 L HN 0.215 nan 8.230 nan 0.000 0.479 141 D N -0.030 120.370 120.400 -0.000 0.000 2.766 141 D HA 0.334 4.973 4.640 -0.003 0.000 0.284 141 D C -0.245 176.055 176.300 -0.000 0.000 1.050 141 D CA 0.393 54.394 54.000 0.001 0.000 0.945 141 D CB 0.990 41.791 40.800 0.001 0.000 1.272 141 D HN 0.280 nan 8.370 nan 0.000 0.482 142 I N 0.552 121.121 120.570 -0.002 0.000 2.802 142 I HA 0.450 4.618 4.170 -0.003 0.000 0.298 142 I C -1.918 174.188 176.117 -0.019 0.000 1.176 142 I CA -0.949 60.346 61.300 -0.008 0.000 1.025 142 I CB 2.531 40.531 38.000 0.000 0.000 1.243 142 I HN -0.179 nan 8.210 nan 0.000 0.424 143 I N 7.716 128.256 120.570 -0.051 0.000 2.569 143 I HA 0.539 4.707 4.170 -0.003 0.000 0.290 143 I C -1.975 174.039 176.117 -0.171 0.000 1.088 143 I CA -0.622 60.625 61.300 -0.089 0.000 1.047 143 I CB 1.994 39.934 38.000 -0.099 0.000 1.237 143 I HN 0.404 nan 8.210 nan 0.000 0.421 144 V N 8.362 128.143 119.914 -0.221 0.000 2.540 144 V HA 0.588 4.706 4.120 -0.003 0.000 0.302 144 V C -0.809 174.956 176.094 -0.548 0.000 1.035 144 V CA -0.390 61.699 62.300 -0.351 0.000 0.873 144 V CB 1.868 33.536 31.823 -0.259 0.000 0.992 144 V HN 0.606 nan 8.190 nan 0.000 0.428 145 I N 5.952 126.187 120.570 -0.558 0.000 2.312 145 I HA 0.399 4.567 4.170 -0.003 0.000 0.290 145 I C -0.266 175.623 176.117 -0.381 0.000 1.008 145 I CA -0.396 60.608 61.300 -0.495 0.000 1.226 145 I CB 1.389 39.067 38.000 -0.537 0.000 1.371 145 I HN 0.562 nan 8.210 nan 0.000 0.468 146 D N 4.987 125.153 120.400 -0.389 0.000 2.312 146 D HA 0.109 4.748 4.640 -0.003 0.000 0.252 146 D C -0.018 176.245 176.300 -0.061 0.000 1.150 146 D CA 0.468 54.346 54.000 -0.204 0.000 0.870 146 D CB 1.046 41.764 40.800 -0.137 0.000 1.153 146 D HN 0.548 nan 8.370 nan 0.000 0.457 147 S N 1.932 117.630 115.700 -0.004 0.000 3.430 147 S HA -0.142 4.326 4.470 -0.003 0.000 0.442 147 S C 1.643 176.278 174.600 0.058 0.000 0.845 147 S CA 0.124 58.346 58.200 0.036 0.000 1.357 147 S CB -0.923 62.292 63.200 0.025 0.000 0.925 147 S HN 0.461 nan 8.310 nan 0.000 0.642 148 V N 1.853 121.831 119.914 0.107 0.000 2.280 148 V HA -0.436 3.683 4.120 -0.003 0.000 0.258 148 V C 2.641 178.774 176.094 0.066 0.000 1.081 148 V CA 2.963 65.339 62.300 0.126 0.000 1.070 148 V CB -1.352 30.540 31.823 0.115 0.000 0.666 148 V HN 1.046 nan 8.190 nan 0.000 0.450 149 A N 0.018 122.865 122.820 0.045 0.000 1.852 149 A HA -0.285 4.033 4.320 -0.003 0.000 0.217 149 A C 2.414 180.010 177.584 0.019 0.000 1.215 149 A CA 2.966 55.017 52.037 0.024 0.000 0.641 149 A CB -1.308 17.702 19.000 0.017 0.000 0.838 149 A HN 0.877 nan 8.150 nan 0.000 0.450 150 A N -0.877 121.953 122.820 0.015 0.000 2.204 150 A HA -0.001 4.317 4.320 -0.003 0.000 0.220 150 A C 1.292 178.886 177.584 0.017 0.000 1.165 150 A CA 1.138 53.178 52.037 0.006 0.000 0.671 150 A CB -0.820 18.180 19.000 -0.001 0.000 0.792 150 A HN 0.504 nan 8.150 nan 0.000 0.473 151 L N 1.703 122.944 121.223 0.030 0.000 2.533 151 L HA 0.118 4.456 4.340 -0.003 0.000 0.239 151 L C 0.335 177.221 176.870 0.027 0.000 1.376 151 L CA -0.725 54.137 54.840 0.036 0.000 1.240 151 L CB -0.545 41.549 42.059 0.057 0.000 1.487 151 L HN 0.317 nan 8.230 nan 0.000 0.419 152 V N -0.762 119.163 119.914 0.019 0.000 2.572 152 V HA 0.327 4.445 4.120 -0.003 0.000 0.291 152 V C -2.023 174.079 176.094 0.014 0.000 1.039 152 V CA -1.923 60.385 62.300 0.013 0.000 1.055 152 V CB 0.070 31.898 31.823 0.008 0.000 0.969 152 V HN 0.228 nan 8.190 nan 0.000 0.482 153 P HA 0.020 nan 4.420 nan 0.000 0.271 153 P C 0.831 178.138 177.300 0.011 0.000 1.228 153 P CA 0.021 63.128 63.100 0.011 0.000 0.797 153 P CB 0.379 32.084 31.700 0.008 0.000 0.914 154 R N 1.134 121.640 120.500 0.011 0.000 2.073 154 R HA -0.074 4.264 4.340 -0.003 0.000 0.234 154 R C 0.961 177.266 176.300 0.009 0.000 1.134 154 R CA 1.389 57.495 56.100 0.011 0.000 0.952 154 R CB -0.676 29.630 30.300 0.010 0.000 0.850 154 R HN 0.589 nan 8.270 nan 0.000 0.433 155 A N 0.547 123.371 122.820 0.007 0.000 2.256 155 A HA 0.041 4.360 4.320 -0.003 0.000 0.276 155 A C 0.499 178.086 177.584 0.006 0.000 1.259 155 A CA 0.243 52.284 52.037 0.006 0.000 0.813 155 A CB 0.064 19.067 19.000 0.005 0.000 1.200 155 A HN 0.551 nan 8.150 nan 0.000 0.506 156 E N -2.557 117.646 120.200 0.005 0.000 3.547 156 E HA -0.219 4.129 4.350 -0.003 0.000 0.300 156 E C 0.460 177.063 176.600 0.005 0.000 0.857 156 E CA 1.420 57.823 56.400 0.004 0.000 1.039 156 E CB -0.827 28.876 29.700 0.004 0.000 1.524 156 E HN 0.620 nan 8.360 nan 0.000 0.457 157 I N -0.360 120.214 120.570 0.006 0.000 4.530 157 I HA -0.010 4.158 4.170 -0.003 0.000 0.318 157 I C 0.894 177.016 176.117 0.008 0.000 1.257 157 I CA 0.466 61.771 61.300 0.008 0.000 1.301 157 I CB 0.442 38.449 38.000 0.011 0.000 1.297 157 I HN 0.083 nan 8.210 nan 0.000 0.451 158 E N 0.380 120.584 120.200 0.007 0.000 3.167 158 E HA 0.385 4.733 4.350 -0.003 0.000 0.210 158 E C 1.057 177.660 176.600 0.005 0.000 1.004 158 E CA 0.326 56.730 56.400 0.007 0.000 1.256 158 E CB 0.644 30.348 29.700 0.007 0.000 1.193 158 E HN 0.309 nan 8.360 nan 0.000 0.448 159 G N 0.721 109.523 108.800 0.004 0.000 3.163 159 G HA2 -0.561 3.398 3.960 -0.003 0.000 0.227 159 G HA3 -0.561 3.398 3.960 -0.003 0.000 0.227 159 G C 0.706 175.608 174.900 0.003 0.000 1.300 159 G CA 0.760 45.862 45.100 0.003 0.000 0.867 159 G HN 0.822 nan 8.290 nan 0.000 0.533 167 G N 0.890 109.691 108.800 0.002 0.000 3.197 167 G HA2 0.655 4.613 3.960 -0.003 0.000 0.257 167 G HA3 0.655 4.613 3.960 -0.003 0.000 0.257 167 G C 0.231 175.133 174.900 0.003 0.000 0.835 167 G CA 0.872 45.974 45.100 0.003 0.000 2.001 167 G HN 2.191 nan 8.290 nan 0.000 0.625 168 L N 0.435 121.659 121.223 0.003 0.000 2.517 168 L HA 0.112 4.450 4.340 -0.003 0.000 0.294 168 L C 1.742 178.614 176.870 0.004 0.000 1.264 168 L CA 0.960 55.801 54.840 0.003 0.000 0.839 168 L CB -0.352 41.709 42.059 0.003 0.000 1.098 168 L HN 0.679 nan 8.230 nan 0.000 0.525 169 Q N 1.889 121.692 119.800 0.004 0.000 2.297 169 Q HA -0.075 4.263 4.340 -0.003 0.000 0.208 169 Q C 2.427 178.429 176.000 0.003 0.000 0.981 169 Q CA 1.402 57.208 55.803 0.005 0.000 0.876 169 Q CB -0.426 28.316 28.738 0.006 0.000 0.921 169 Q HN 1.068 nan 8.270 nan 0.000 0.446 170 A N 2.240 125.063 122.820 0.005 0.000 1.909 170 A HA -0.347 3.971 4.320 -0.003 0.000 0.221 170 A C 2.076 179.665 177.584 0.008 0.000 1.223 170 A CA 2.122 54.164 52.037 0.009 0.000 0.658 170 A CB -0.634 18.372 19.000 0.010 0.000 0.831 170 A HN 0.330 nan 8.150 nan 0.000 0.462 171 R N -1.421 119.083 120.500 0.006 0.000 2.070 171 R HA -0.108 4.231 4.340 -0.003 0.000 0.232 171 R C 2.155 178.452 176.300 -0.003 0.000 1.138 171 R CA 1.406 57.508 56.100 0.004 0.000 0.936 171 R CB -1.055 29.247 30.300 0.003 0.000 0.839 171 R HN 0.440 nan 8.270 nan 0.000 0.429 172 L N 0.951 122.172 121.223 -0.002 0.000 2.054 172 L HA -0.265 4.073 4.340 -0.003 0.000 0.220 172 L C 2.532 179.393 176.870 -0.016 0.000 1.081 172 L CA 1.876 56.714 54.840 -0.004 0.000 0.780 172 L CB -0.317 41.745 42.059 0.005 0.000 0.893 172 L HN 0.206 nan 8.230 nan 0.000 0.438 173 M N -1.853 117.734 119.600 -0.022 0.000 2.098 173 M HA -0.131 4.348 4.480 -0.003 0.000 0.262 173 M C 2.436 178.678 176.300 -0.096 0.000 1.072 173 M CA 1.693 56.958 55.300 -0.058 0.000 1.133 173 M CB -1.305 31.261 32.600 -0.057 0.000 1.344 173 M HN 0.227 nan 8.290 nan 0.000 0.414 174 S N 0.727 116.404 115.700 -0.039 0.000 2.377 174 S HA -0.248 4.221 4.470 -0.003 0.000 0.224 174 S C 1.890 176.436 174.600 -0.090 0.000 1.042 174 S CA 1.612 59.805 58.200 -0.012 0.000 1.086 174 S CB -0.559 62.671 63.200 0.049 0.000 0.995 174 S HN 0.489 nan 8.310 nan 0.000 0.428 175 Q N 0.822 120.591 119.800 -0.052 0.000 1.985 175 Q HA -0.148 4.190 4.340 -0.003 0.000 0.207 175 Q C 2.613 178.557 176.000 -0.093 0.000 0.996 175 Q CA 1.533 57.304 55.803 -0.053 0.000 0.851 175 Q CB -0.535 28.188 28.738 -0.024 0.000 0.921 175 Q HN 0.601 nan 8.270 nan 0.000 0.418 176 A N 0.822 123.593 122.820 -0.080 0.000 1.958 176 A HA -0.216 4.102 4.320 -0.003 0.000 0.221 176 A C 2.014 179.515 177.584 -0.138 0.000 1.178 176 A CA 1.370 53.365 52.037 -0.070 0.000 0.642 176 A CB -0.547 18.439 19.000 -0.023 0.000 0.816 176 A HN 0.254 nan 8.150 nan 0.000 0.453 177 L N -0.718 120.326 121.223 -0.298 0.000 2.023 177 L HA -0.076 4.263 4.340 -0.003 0.000 0.205 177 L C 2.548 179.053 176.870 -0.608 0.000 1.073 177 L CA 2.074 56.569 54.840 -0.575 0.000 0.745 177 L CB -1.417 39.974 42.059 -1.114 0.000 0.900 177 L HN 0.594 nan 8.230 nan 0.000 0.435 178 R N 0.462 120.648 120.500 -0.523 0.000 2.112 178 R HA -0.243 4.095 4.340 -0.003 0.000 0.242 178 R C 2.270 178.529 176.300 -0.068 0.000 1.137 178 R CA 2.105 58.108 56.100 -0.161 0.000 0.944 178 R CB -0.027 30.265 30.300 -0.013 0.000 0.857 178 R HN 0.305 nan 8.270 nan 0.000 0.435 179 K N -0.075 120.282 120.400 -0.071 0.000 2.001 179 K HA -0.119 4.200 4.320 -0.003 0.000 0.208 179 K C 2.187 178.773 176.600 -0.023 0.000 1.048 179 K CA 1.693 57.962 56.287 -0.029 0.000 0.932 179 K CB -0.212 32.274 32.500 -0.023 0.000 0.715 179 K HN 0.249 nan 8.250 nan 0.000 0.437 180 M N 0.976 120.551 119.600 -0.042 0.000 2.374 180 M HA -0.132 4.346 4.480 -0.003 0.000 0.264 180 M C 1.439 177.744 176.300 0.009 0.000 1.067 180 M CA 1.278 56.572 55.300 -0.010 0.000 1.103 180 M CB -0.012 32.593 32.600 0.009 0.000 1.402 180 M HN 0.123 nan 8.290 nan 0.000 0.444 181 T N -0.040 114.508 114.554 -0.009 0.000 2.777 181 T HA -0.063 4.285 4.350 -0.003 0.000 0.266 181 T C 1.533 176.275 174.700 0.069 0.000 1.040 181 T CA 1.530 63.665 62.100 0.057 0.000 1.141 181 T CB -0.473 68.475 68.868 0.135 0.000 0.868 181 T HN 0.658 nan 8.240 nan 0.000 0.444 182 G N 0.967 109.801 108.800 0.056 0.000 2.394 182 G HA2 0.038 3.996 3.960 -0.003 0.000 0.214 182 G HA3 0.038 3.996 3.960 -0.003 0.000 0.214 182 G C 1.807 176.729 174.900 0.037 0.000 1.176 182 G CA 0.893 46.023 45.100 0.050 0.000 0.786 182 G HN 0.548 nan 8.290 nan 0.000 0.533 183 A N 1.416 124.253 122.820 0.028 0.000 1.852 183 A HA -0.115 4.203 4.320 -0.003 0.000 0.217 183 A C 2.332 179.932 177.584 0.025 0.000 1.215 183 A CA 2.562 54.613 52.037 0.022 0.000 0.641 183 A CB -0.869 18.142 19.000 0.017 0.000 0.838 183 A HN 0.723 nan 8.150 nan 0.000 0.450 184 L N -0.383 120.858 121.223 0.030 0.000 2.362 184 L HA 0.053 4.392 4.340 -0.003 0.000 0.219 184 L C 2.278 179.170 176.870 0.036 0.000 1.134 184 L CA 1.881 56.739 54.840 0.031 0.000 0.807 184 L CB -2.514 39.567 42.059 0.037 0.000 0.927 184 L HN 0.472 nan 8.230 nan 0.000 0.447 185 N N 2.126 120.851 118.700 0.042 0.000 2.149 185 N HA -0.231 4.507 4.740 -0.003 0.000 0.188 185 N C 1.412 176.941 175.510 0.032 0.000 1.019 185 N CA 1.636 54.712 53.050 0.044 0.000 0.857 185 N CB -1.111 37.406 38.487 0.050 0.000 0.997 185 N HN 0.831 nan 8.380 nan 0.000 0.426 186 N N -2.455 116.261 118.700 0.027 0.000 2.351 186 N HA 0.268 5.007 4.740 -0.003 0.000 0.254 186 N C 0.398 175.918 175.510 0.017 0.000 1.241 186 N CA 0.314 53.376 53.050 0.020 0.000 0.883 186 N CB 0.769 39.267 38.487 0.018 0.000 1.202 186 N HN 0.225 nan 8.380 nan 0.000 0.512 187 S N -0.577 115.134 115.700 0.018 0.000 2.526 187 S HA 0.315 4.783 4.470 -0.003 0.000 0.220 187 S C 1.345 175.952 174.600 0.012 0.000 1.017 187 S CA 0.345 58.553 58.200 0.014 0.000 0.930 187 S CB -0.478 62.730 63.200 0.014 0.000 0.856 187 S HN 0.623 nan 8.310 nan 0.000 0.497 188 G N 1.410 110.219 108.800 0.015 0.000 2.168 188 G HA2 -0.219 3.740 3.960 -0.003 0.000 0.257 188 G HA3 -0.219 3.740 3.960 -0.003 0.000 0.257 188 G C 0.075 174.982 174.900 0.012 0.000 0.997 188 G CA 0.725 45.833 45.100 0.013 0.000 0.708 188 G HN 0.562 nan 8.290 nan 0.000 0.520 189 T N 1.001 115.563 114.554 0.013 0.000 2.770 189 T HA 0.514 4.862 4.350 -0.003 0.000 0.297 189 T C 0.398 175.107 174.700 0.014 0.000 0.997 189 T CA 0.471 62.577 62.100 0.010 0.000 0.949 189 T CB 1.600 70.471 68.868 0.005 0.000 0.941 189 T HN 0.371 nan 8.240 nan 0.000 0.457 190 T N 2.637 117.199 114.554 0.013 0.000 2.907 190 T HA 0.538 4.887 4.350 -0.003 0.000 0.298 190 T C -0.104 174.600 174.700 0.007 0.000 1.017 190 T CA -0.584 61.528 62.100 0.020 0.000 1.118 190 T CB 0.139 69.018 68.868 0.018 0.000 0.948 190 T HN 0.678 nan 8.240 nan 0.000 0.531 191 A N 6.057 128.891 122.820 0.024 0.000 2.310 191 A HA 0.654 4.972 4.320 -0.003 0.000 0.304 191 A C -0.217 177.360 177.584 -0.011 0.000 1.231 191 A CA -0.729 51.295 52.037 -0.022 0.000 0.799 191 A CB 0.432 19.436 19.000 0.007 0.000 1.162 191 A HN 0.879 nan 8.150 nan 0.000 0.486 192 I N 2.077 122.585 120.570 -0.102 0.000 2.365 192 I HA 0.345 4.513 4.170 -0.003 0.000 0.291 192 I C -0.931 175.056 176.117 -0.217 0.000 1.004 192 I CA -0.130 61.134 61.300 -0.060 0.000 1.311 192 I CB 1.126 39.096 38.000 -0.050 0.000 1.401 192 I HN 0.571 nan 8.210 nan 0.000 0.491 193 F N 6.260 126.204 119.950 -0.009 0.000 2.482 193 F HA 0.498 5.023 4.527 -0.003 0.000 0.331 193 F C 0.072 175.876 175.800 0.007 0.000 1.115 193 F CA -0.466 57.527 58.000 -0.012 0.000 0.955 193 F CB 1.552 40.559 39.000 0.012 0.000 1.136 193 F HN 0.184 nan 8.300 nan 0.000 0.452 194 I N 3.772 124.415 120.570 0.121 0.000 2.328 194 I HA 0.237 4.405 4.170 -0.003 0.000 0.287 194 I C -0.468 175.729 176.117 0.133 0.000 1.012 194 I CA -0.417 60.946 61.300 0.105 0.000 1.195 194 I CB 0.932 38.954 38.000 0.036 0.000 1.350 194 I HN 0.521 nan 8.210 nan 0.000 0.464 195 N N 5.264 124.063 118.700 0.166 0.000 2.466 195 N HA 0.407 5.146 4.740 -0.003 0.000 0.294 195 N C -1.040 174.547 175.510 0.129 0.000 1.129 195 N CA -0.343 52.791 53.050 0.140 0.000 0.931 195 N CB 1.453 40.023 38.487 0.139 0.000 1.193 195 N HN 0.467 nan 8.380 nan 0.000 0.500 196 E N 1.189 121.436 120.200 0.079 0.000 2.275 196 E HA 0.352 4.700 4.350 -0.003 0.000 0.270 196 E C -0.566 176.054 176.600 0.034 0.000 0.882 196 E CA -0.556 55.885 56.400 0.068 0.000 0.758 196 E CB 1.811 31.541 29.700 0.050 0.000 1.195 196 E HN 0.387 nan 8.360 nan 0.000 0.419 213 G N 0.549 109.345 108.800 -0.006 0.000 2.511 213 G HA2 0.321 4.279 3.960 -0.003 0.000 0.217 213 G HA3 0.321 4.279 3.960 -0.003 0.000 0.217 213 G C 1.515 176.406 174.900 -0.016 0.000 1.133 213 G CA 0.925 46.020 45.100 -0.007 0.000 0.792 213 G HN 1.137 nan 8.290 nan 0.000 0.539 214 G N 0.651 109.436 108.800 -0.026 0.000 2.527 214 G HA2 0.020 3.978 3.960 -0.003 0.000 0.219 214 G HA3 0.020 3.978 3.960 -0.003 0.000 0.219 214 G C 1.728 176.618 174.900 -0.016 0.000 1.117 214 G CA 1.631 46.705 45.100 -0.042 0.000 0.759 214 G HN 0.706 nan 8.290 nan 0.000 0.556 215 K N 0.156 120.566 120.400 0.017 0.000 2.360 215 K HA 0.462 4.780 4.320 -0.003 0.000 0.201 215 K C 2.387 179.089 176.600 0.170 0.000 1.046 215 K CA 1.704 58.034 56.287 0.072 0.000 0.945 215 K CB -0.376 32.164 32.500 0.067 0.000 0.750 215 K HN 0.545 nan 8.250 nan 0.000 0.464 216 A N -0.359 122.548 122.820 0.146 0.000 1.984 216 A HA 0.347 4.665 4.320 -0.003 0.000 0.203 216 A C 2.130 179.883 177.584 0.282 0.000 1.292 216 A CA 0.706 52.898 52.037 0.259 0.000 0.782 216 A CB -0.074 19.072 19.000 0.243 0.000 0.924 216 A HN 0.362 nan 8.150 nan 0.000 0.475 217 L N 0.817 122.094 121.223 0.091 0.000 2.129 217 L HA -0.179 4.159 4.340 -0.003 0.000 0.212 217 L C 2.222 179.104 176.870 0.020 0.000 1.087 217 L CA 2.531 57.358 54.840 -0.022 0.000 0.757 217 L CB -0.451 41.492 42.059 -0.193 0.000 0.896 217 L HN 0.471 nan 8.230 nan 0.000 0.434 218 K N -1.405 118.986 120.400 -0.014 0.000 2.097 218 K HA -0.216 4.102 4.320 -0.003 0.000 0.206 218 K C 1.983 178.451 176.600 -0.220 0.000 1.049 218 K CA 1.887 58.093 56.287 -0.135 0.000 0.933 218 K CB -0.270 32.085 32.500 -0.242 0.000 0.717 218 K HN 0.351 nan 8.250 nan 0.000 0.442 219 F N -0.699 119.211 119.950 -0.067 0.000 2.473 219 F HA 0.021 4.545 4.527 -0.004 0.000 0.294 219 F C 1.646 177.301 175.800 -0.242 0.000 1.103 219 F CA 0.498 58.398 58.000 -0.166 0.000 1.442 219 F CB -0.083 38.772 39.000 -0.243 0.000 1.097 219 F HN -0.004 nan 8.300 nan 0.000 0.547 220 Y N 0.169 120.534 120.300 0.109 0.000 2.395 220 Y HA 0.260 4.808 4.550 -0.004 0.000 0.293 220 Y C 1.688 177.601 175.900 0.021 0.000 1.123 220 Y CA -0.051 58.076 58.100 0.045 0.000 1.227 220 Y CB -0.817 37.635 38.460 -0.014 0.000 1.012 220 Y HN -0.135 nan 8.280 nan 0.000 0.552 221 A N -0.360 122.530 122.820 0.117 0.000 2.445 221 A HA 0.226 4.545 4.320 -0.003 0.000 0.242 221 A C 1.169 178.784 177.584 0.052 0.000 1.075 221 A CA 0.499 52.585 52.037 0.082 0.000 0.777 221 A CB 0.149 19.182 19.000 0.056 0.000 1.013 221 A HN 0.301 nan 8.150 nan 0.000 0.493 222 S N -0.226 115.507 115.700 0.055 0.000 2.511 222 S HA 0.291 4.760 4.470 -0.003 0.000 0.214 222 S C -0.067 174.537 174.600 0.007 0.000 0.997 222 S CA 0.189 58.406 58.200 0.029 0.000 0.908 222 S CB 0.310 63.534 63.200 0.041 0.000 0.803 222 S HN 0.568 nan 8.310 nan 0.000 0.504 223 V N 2.397 122.322 119.914 0.018 0.000 2.653 223 V HA 0.396 4.514 4.120 -0.003 0.000 0.298 223 V C -1.086 175.021 176.094 0.021 0.000 1.097 223 V CA -0.721 61.581 62.300 0.003 0.000 0.908 223 V CB 1.967 33.794 31.823 0.007 0.000 1.024 223 V HN 0.141 nan 8.190 nan 0.000 0.435 224 R N 4.336 124.841 120.500 0.009 0.000 2.393 224 R HA 0.703 5.042 4.340 -0.003 0.000 0.315 224 R C -1.535 174.739 176.300 -0.043 0.000 0.952 224 R CA -0.815 55.307 56.100 0.037 0.000 0.842 224 R CB 2.076 32.439 30.300 0.105 0.000 1.163 224 R HN 0.413 nan 8.270 nan 0.000 0.450 225 L N 2.472 123.631 121.223 -0.107 0.000 2.296 225 L HA 0.255 4.593 4.340 -0.003 0.000 0.286 225 L C -0.176 176.383 176.870 -0.519 0.000 1.023 225 L CA -0.161 54.560 54.840 -0.200 0.000 0.812 225 L CB 1.422 43.428 42.059 -0.088 0.000 1.223 225 L HN 0.480 nan 8.230 nan 0.000 0.421 226 D N 3.561 123.647 120.400 -0.523 0.000 2.412 226 D HA 0.261 4.900 4.640 -0.003 0.000 0.224 226 D C -1.097 175.029 176.300 -0.290 0.000 1.093 226 D CA -0.250 53.333 54.000 -0.696 0.000 0.850 226 D CB 1.250 41.793 40.800 -0.429 0.000 1.046 226 D HN 0.150 nan 8.370 nan 0.000 0.507 227 V N 5.074 124.855 119.914 -0.222 0.000 2.394 227 V HA 0.520 4.639 4.120 -0.003 0.000 0.282 227 V C 0.579 176.640 176.094 -0.055 0.000 1.031 227 V CA -0.564 61.677 62.300 -0.099 0.000 0.881 227 V CB 1.447 33.248 31.823 -0.036 0.000 0.982 227 V HN 0.418 nan 8.190 nan 0.000 0.451 228 R N 2.465 122.927 120.500 -0.064 0.000 2.808 228 R HA 0.574 4.912 4.340 -0.003 0.000 0.272 228 R C -0.652 175.611 176.300 -0.061 0.000 0.995 228 R CA -0.995 55.083 56.100 -0.038 0.000 0.917 228 R CB 2.549 32.832 30.300 -0.028 0.000 1.217 228 R HN 0.646 nan 8.270 nan 0.000 0.471 229 R N 2.392 122.868 120.500 -0.040 0.000 2.204 229 R HA 0.290 4.628 4.340 -0.003 0.000 0.341 229 R C 0.912 177.186 176.300 -0.044 0.000 1.035 229 R CA 0.037 56.108 56.100 -0.048 0.000 0.887 229 R CB 0.503 30.788 30.300 -0.024 0.000 1.114 229 R HN 0.678 nan 8.270 nan 0.000 0.473 230 I N 2.396 122.928 120.570 -0.062 0.000 2.130 230 I HA 0.093 4.261 4.170 -0.003 0.000 0.232 230 I C 1.021 177.119 176.117 -0.031 0.000 1.064 230 I CA 2.035 63.307 61.300 -0.047 0.000 1.338 230 I CB -1.198 36.766 38.000 -0.060 0.000 1.084 230 I HN 0.779 nan 8.210 nan 0.000 0.404 231 E N -1.094 119.087 120.200 -0.032 0.000 2.412 231 E HA 0.670 5.019 4.350 -0.003 0.000 0.255 231 E C -0.168 176.423 176.600 -0.014 0.000 0.933 231 E CA 0.003 56.392 56.400 -0.017 0.000 0.823 231 E CB 0.624 30.316 29.700 -0.012 0.000 1.352 231 E HN 0.789 nan 8.360 nan 0.000 0.406 232 T N 0.574 115.125 114.554 -0.005 0.000 2.841 232 T HA 0.516 4.865 4.350 -0.003 0.000 0.285 232 T C -1.137 173.566 174.700 0.004 0.000 0.991 232 T CA -0.494 61.606 62.100 -0.000 0.000 0.966 232 T CB 0.178 69.047 68.868 0.001 0.000 0.962 232 T HN 0.389 nan 8.240 nan 0.000 0.438 233 L N 4.605 125.832 121.223 0.007 0.000 2.426 233 L HA 0.597 4.935 4.340 -0.003 0.000 0.271 233 L C 1.093 177.969 176.870 0.009 0.000 1.169 233 L CA 0.660 55.506 54.840 0.009 0.000 0.836 233 L CB 0.436 42.501 42.059 0.010 0.000 1.112 233 L HN 0.954 nan 8.230 nan 0.000 0.465 234 K N 0.785 121.190 120.400 0.009 0.000 2.572 234 K HA 0.504 4.822 4.320 -0.003 0.000 0.234 234 K C 0.750 177.356 176.600 0.009 0.000 1.374 234 K CA 0.958 57.251 56.287 0.009 0.000 0.771 234 K CB -1.260 31.245 32.500 0.009 0.000 1.738 234 K HN 0.872 nan 8.250 nan 0.000 0.388 235 D N -0.737 119.669 120.400 0.010 0.000 2.775 235 D HA 0.262 4.901 4.640 -0.003 0.000 0.235 235 D C 1.840 178.146 176.300 0.009 0.000 1.120 235 D CA 1.573 55.578 54.000 0.009 0.000 0.708 235 D CB -2.519 38.285 40.800 0.006 0.000 1.084 235 D HN 2.180 nan 8.370 nan 0.000 0.434 236 G N -1.501 107.306 108.800 0.010 0.000 2.244 236 G HA2 0.104 4.062 3.960 -0.003 0.000 0.274 236 G HA3 0.104 4.062 3.960 -0.003 0.000 0.274 236 G C 0.917 175.822 174.900 0.009 0.000 1.002 236 G CA 2.278 47.384 45.100 0.010 0.000 0.740 236 G HN 2.348 nan 8.290 nan 0.000 0.516 237 T N -4.341 110.217 114.554 0.008 0.000 2.804 237 T HA 0.580 4.929 4.350 -0.003 0.000 0.272 237 T C 0.685 175.390 174.700 0.007 0.000 0.986 237 T CA 0.234 62.339 62.100 0.007 0.000 0.999 237 T CB 1.188 70.060 68.868 0.007 0.000 1.307 237 T HN -0.177 nan 8.240 nan 0.000 0.586 238 D N 0.308 120.712 120.400 0.007 0.000 2.384 238 D HA 0.213 4.852 4.640 -0.003 0.000 0.222 238 D C 1.562 177.867 176.300 0.008 0.000 0.976 238 D CA 1.594 55.598 54.000 0.007 0.000 0.915 238 D CB -0.545 40.258 40.800 0.006 0.000 0.896 238 D HN 0.971 nan 8.370 nan 0.000 0.523 239 A N -2.385 120.441 122.820 0.009 0.000 3.250 239 A HA -0.076 4.242 4.320 -0.003 0.000 0.256 239 A C 1.783 179.374 177.584 0.013 0.000 1.231 239 A CA 0.976 53.019 52.037 0.010 0.000 1.193 239 A CB -1.886 17.119 19.000 0.009 0.000 1.149 239 A HN 1.155 nan 8.150 nan 0.000 0.930 240 V N -3.047 116.877 119.914 0.015 0.000 0.690 240 V HA 0.035 4.153 4.120 -0.003 0.000 0.092 240 V C 2.435 178.545 176.094 0.026 0.000 0.791 240 V CA 3.577 65.890 62.300 0.023 0.000 3.101 240 V CB -1.653 30.186 31.823 0.028 0.000 0.196 240 V HN 2.558 nan 8.190 nan 0.000 0.102 241 G N 0.265 109.086 108.800 0.035 0.000 2.736 241 G HA2 0.725 4.683 3.960 -0.003 0.000 0.229 241 G HA3 0.725 4.683 3.960 -0.003 0.000 0.229 241 G C -0.255 174.662 174.900 0.030 0.000 1.380 241 G CA 0.103 45.227 45.100 0.040 0.000 1.040 241 G HN 1.713 nan 8.290 nan 0.000 0.568 242 N N -0.917 117.802 118.700 0.032 0.000 2.577 242 N HA 0.400 5.139 4.740 -0.003 0.000 0.285 242 N C -1.178 174.333 175.510 0.002 0.000 1.309 242 N CA -0.878 52.179 53.050 0.012 0.000 0.798 242 N CB 2.249 40.737 38.487 0.001 0.000 1.463 242 N HN 0.324 nan 8.380 nan 0.000 0.518 243 R N 0.199 120.684 120.500 -0.026 0.000 2.216 243 R HA 0.302 4.640 4.340 -0.003 0.000 0.332 243 R C -0.741 175.481 176.300 -0.130 0.000 1.056 243 R CA 0.121 56.183 56.100 -0.063 0.000 0.901 243 R CB 0.186 30.456 30.300 -0.050 0.000 1.039 243 R HN 0.498 nan 8.270 nan 0.000 0.456 244 T N 4.501 118.899 114.554 -0.260 0.000 2.902 244 T HA 0.390 4.739 4.350 -0.003 0.000 0.283 244 T C -0.575 173.819 174.700 -0.511 0.000 1.009 244 T CA -0.623 61.241 62.100 -0.394 0.000 1.051 244 T CB 1.004 69.555 68.868 -0.528 0.000 0.999 244 T HN 0.483 nan 8.240 nan 0.000 0.474 245 R N 1.948 122.243 120.500 -0.341 0.000 2.476 245 R HA 0.615 4.954 4.340 -0.003 0.000 0.305 245 R C -1.884 174.292 176.300 -0.207 0.000 0.965 245 R CA -0.549 55.395 56.100 -0.260 0.000 0.867 245 R CB 1.012 31.229 30.300 -0.140 0.000 1.176 245 R HN 0.443 nan 8.270 nan 0.000 0.447 246 V N 4.795 124.609 119.914 -0.168 0.000 2.384 246 V HA 0.327 4.445 4.120 -0.003 0.000 0.287 246 V C -0.304 175.765 176.094 -0.042 0.000 1.020 246 V CA -0.723 61.530 62.300 -0.079 0.000 0.850 246 V CB 1.437 33.275 31.823 0.024 0.000 0.987 246 V HN 0.697 nan 8.190 nan 0.000 0.436 247 K N 4.058 124.426 120.400 -0.054 0.000 2.334 247 K HA 0.479 4.798 4.320 -0.003 0.000 0.265 247 K C -0.602 175.987 176.600 -0.018 0.000 1.039 247 K CA -0.518 55.762 56.287 -0.012 0.000 0.920 247 K CB 1.677 34.182 32.500 0.009 0.000 1.160 247 K HN 0.529 nan 8.250 nan 0.000 0.451 248 V N 7.611 127.525 119.914 0.001 0.000 2.359 248 V HA 0.001 4.119 4.120 -0.003 0.000 0.248 248 V C 0.894 176.983 176.094 -0.008 0.000 1.091 248 V CA 0.164 62.450 62.300 -0.022 0.000 1.103 248 V CB 0.313 32.119 31.823 -0.028 0.000 1.176 248 V HN 0.712 nan 8.190 nan 0.000 0.488 249 V N 3.338 123.265 119.914 0.021 0.000 3.041 249 V HA 0.282 4.400 4.120 -0.003 0.000 0.260 249 V C 0.850 176.925 176.094 -0.030 0.000 1.105 249 V CA 1.026 63.392 62.300 0.108 0.000 1.125 249 V CB -0.657 31.274 31.823 0.180 0.000 0.730 249 V HN 0.773 nan 8.190 nan 0.000 0.479 250 K N 1.202 121.551 120.400 -0.085 0.000 2.565 250 K HA 0.503 4.821 4.320 -0.003 0.000 0.249 250 K C -1.592 174.932 176.600 -0.126 0.000 0.958 250 K CA -0.473 55.736 56.287 -0.129 0.000 0.806 250 K CB 1.421 33.882 32.500 -0.064 0.000 1.194 250 K HN 0.334 nan 8.250 nan 0.000 0.434 251 N N 3.123 121.721 118.700 -0.171 0.000 2.478 251 N HA 0.247 4.986 4.740 -0.003 0.000 0.291 251 N C -0.622 174.826 175.510 -0.104 0.000 1.090 251 N CA -0.549 52.430 53.050 -0.118 0.000 0.911 251 N CB 1.376 39.786 38.487 -0.128 0.000 1.546 251 N HN 0.471 nan 8.380 nan 0.000 0.500 252 K N 1.969 122.335 120.400 -0.057 0.000 2.358 252 K HA 0.119 4.437 4.320 -0.003 0.000 0.197 252 K C 1.226 177.812 176.600 -0.024 0.000 1.025 252 K CA 0.560 56.825 56.287 -0.038 0.000 1.104 252 K CB 0.514 33.005 32.500 -0.014 0.000 0.855 252 K HN 0.509 nan 8.250 nan 0.000 0.531 253 V N -2.913 116.985 119.914 -0.026 0.000 2.949 253 V HA 0.175 4.294 4.120 -0.003 0.000 0.245 253 V C 0.912 176.994 176.094 -0.020 0.000 1.086 253 V CA 0.179 62.470 62.300 -0.015 0.000 1.097 253 V CB 0.305 32.123 31.823 -0.009 0.000 0.762 253 V HN -0.053 nan 8.190 nan 0.000 0.470 254 S N 0.339 116.018 115.700 -0.035 0.000 2.732 254 S HA 0.603 5.071 4.470 -0.003 0.000 0.293 254 S C -3.023 171.541 174.600 -0.061 0.000 1.159 254 S CA -0.936 57.243 58.200 -0.034 0.000 0.847 254 S CB 2.178 65.362 63.200 -0.027 0.000 1.169 254 S HN 0.306 nan 8.310 nan 0.000 0.501 255 P HA 0.255 nan 4.420 nan 0.000 0.271 255 P C -2.613 174.593 177.300 -0.155 0.000 1.216 255 P CA -0.987 62.063 63.100 -0.082 0.000 0.771 255 P CB -0.144 31.540 31.700 -0.027 0.000 0.864 256 P HA 0.150 nan 4.420 nan 0.000 0.297 256 P C 0.022 177.041 177.300 -0.468 0.000 1.303 256 P CA -0.155 62.604 63.100 -0.568 0.000 0.753 256 P CB 0.218 31.288 31.700 -1.049 0.000 1.281 257 F N -4.925 115.024 119.950 -0.001 0.000 2.794 257 F HA -0.209 4.316 4.527 -0.003 0.000 0.335 257 F C 0.793 176.593 175.800 0.001 0.000 0.653 257 F CA 0.547 58.547 58.000 -0.001 0.000 1.266 257 F CB -2.467 36.533 39.000 0.000 0.000 1.666 257 F HN 0.210 nan 8.300 nan 0.000 0.314 258 K N 1.779 122.246 120.400 0.111 0.000 2.107 258 K HA 0.555 4.873 4.320 -0.003 0.000 0.251 258 K C 0.484 177.124 176.600 0.067 0.000 1.012 258 K CA -0.340 55.996 56.287 0.081 0.000 0.920 258 K CB 1.081 33.609 32.500 0.047 0.000 1.033 258 K HN 0.454 nan 8.250 nan 0.000 0.478 259 Q N -0.828 119.005 119.800 0.055 0.000 2.553 259 Q HA 0.780 5.119 4.340 -0.003 0.000 0.293 259 Q C -1.643 174.380 176.000 0.039 0.000 1.038 259 Q CA -1.327 54.499 55.803 0.038 0.000 0.777 259 Q CB 2.111 30.865 28.738 0.027 0.000 1.487 259 Q HN 0.588 nan 8.270 nan 0.000 0.426 260 A N 0.588 123.427 122.820 0.032 0.000 2.587 260 A HA 0.717 5.036 4.320 -0.003 0.000 0.293 260 A C -1.590 175.986 177.584 -0.012 0.000 1.087 260 A CA -0.663 51.406 52.037 0.053 0.000 0.692 260 A CB 2.122 21.196 19.000 0.124 0.000 1.291 260 A HN 0.695 nan 8.150 nan 0.000 0.407 261 E N -0.278 119.919 120.200 -0.005 0.000 2.317 261 E HA 0.728 5.077 4.350 -0.003 0.000 0.270 261 E C -1.644 174.953 176.600 -0.005 0.000 0.885 261 E CA -0.463 55.850 56.400 -0.145 0.000 0.760 261 E CB 2.468 32.113 29.700 -0.092 0.000 1.227 261 E HN 0.655 nan 8.360 nan 0.000 0.434 262 F N -1.486 118.453 119.950 -0.017 0.000 2.713 262 F HA 0.494 5.019 4.527 -0.003 0.000 0.311 262 F C -1.463 174.329 175.800 -0.015 0.000 1.141 262 F CA -1.357 56.627 58.000 -0.027 0.000 0.939 262 F CB 0.777 39.753 39.000 -0.040 0.000 1.325 262 F HN 0.083 nan 8.300 nan 0.000 0.453 263 D N 1.886 122.451 120.400 0.276 0.000 2.177 263 D HA 0.553 5.192 4.640 -0.003 0.000 0.247 263 D C -0.451 175.991 176.300 0.237 0.000 1.063 263 D CA 0.040 54.142 54.000 0.171 0.000 0.867 263 D CB 2.076 42.922 40.800 0.078 0.000 1.168 263 D HN 0.595 nan 8.370 nan 0.000 0.445 264 I N 2.587 123.274 120.570 0.196 0.000 2.390 264 I HA 0.117 4.285 4.170 -0.003 0.000 0.283 264 I C -0.626 175.573 176.117 0.137 0.000 1.016 264 I CA -0.858 60.565 61.300 0.206 0.000 1.151 264 I CB 0.888 39.029 38.000 0.235 0.000 1.293 264 I HN 0.067 nan 8.210 nan 0.000 0.458 265 L N 6.537 127.829 121.223 0.115 0.000 2.367 265 L HA 0.190 4.529 4.340 -0.003 0.000 0.275 265 L C 0.798 177.735 176.870 0.112 0.000 1.129 265 L CA 0.158 55.049 54.840 0.085 0.000 0.839 265 L CB -0.240 41.852 42.059 0.054 0.000 1.133 265 L HN 0.568 nan 8.230 nan 0.000 0.453 266 Y N 0.800 121.153 120.300 0.089 0.000 2.802 266 Y HA 0.336 4.884 4.550 -0.003 0.000 0.333 266 Y C 1.527 177.499 175.900 0.119 0.000 1.244 266 Y CA -0.191 57.965 58.100 0.094 0.000 1.558 266 Y CB -0.559 37.931 38.460 0.051 0.000 1.233 266 Y HN 0.959 nan 8.280 nan 0.000 0.547 267 G N 1.760 110.684 108.800 0.207 0.000 2.179 267 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.257 267 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.257 267 G C 0.355 175.335 174.900 0.132 0.000 1.010 267 G CA 0.787 46.025 45.100 0.230 0.000 0.736 267 G HN 0.968 nan 8.290 nan 0.000 0.513 268 Q N -2.047 117.813 119.800 0.100 0.000 2.237 268 Q HA 0.408 4.747 4.340 -0.003 0.000 0.254 268 Q C 1.294 177.252 176.000 -0.071 0.000 0.771 268 Q CA 0.863 56.661 55.803 -0.009 0.000 0.958 268 Q CB 1.627 30.375 28.738 0.016 0.000 1.202 268 Q HN 1.656 nan 8.270 nan 0.000 0.492 269 G N 1.507 110.309 108.800 0.005 0.000 2.428 269 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.202 269 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.202 269 G C -0.885 174.130 174.900 0.191 0.000 1.247 269 G CA -0.732 44.385 45.100 0.028 0.000 1.020 269 G HN 0.104 nan 8.290 nan 0.000 0.529 270 I N 1.727 122.516 120.570 0.364 0.000 2.379 270 I HA 0.335 4.503 4.170 -0.003 0.000 0.290 270 I C 1.136 177.239 176.117 -0.025 0.000 1.063 270 I CA 0.100 61.455 61.300 0.091 0.000 1.351 270 I CB 1.347 39.173 38.000 -0.290 0.000 1.410 270 I HN 0.463 nan 8.210 nan 0.000 0.505 271 S N 6.925 122.630 115.700 0.008 0.000 2.465 271 S HA 0.042 4.510 4.470 -0.003 0.000 0.307 271 S C 1.421 175.971 174.600 -0.082 0.000 1.187 271 S CA -0.177 58.006 58.200 -0.029 0.000 1.141 271 S CB -0.017 63.178 63.200 -0.009 0.000 1.108 271 S HN 0.678 nan 8.310 nan 0.000 0.525 272 R N 3.824 124.256 120.500 -0.113 0.000 2.082 272 R HA -0.142 4.196 4.340 -0.003 0.000 0.234 272 R C 1.539 177.766 176.300 -0.123 0.000 1.136 272 R CA 2.227 58.243 56.100 -0.141 0.000 0.935 272 R CB -0.338 29.879 30.300 -0.137 0.000 0.842 272 R HN 0.580 nan 8.270 nan 0.000 0.430 273 E N -0.120 120.015 120.200 -0.108 0.000 2.070 273 E HA -0.153 4.195 4.350 -0.003 0.000 0.197 273 E C 1.881 178.407 176.600 -0.123 0.000 1.004 273 E CA 1.618 57.949 56.400 -0.115 0.000 0.805 273 E CB -0.742 28.898 29.700 -0.100 0.000 0.744 273 E HN 0.640 nan 8.360 nan 0.000 0.451 274 G N 0.024 108.763 108.800 -0.103 0.000 2.446 274 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.217 274 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.217 274 G C 1.766 176.609 174.900 -0.096 0.000 1.168 274 G CA 1.131 46.169 45.100 -0.102 0.000 0.771 274 G HN 0.283 nan 8.290 nan 0.000 0.551 275 S N 0.215 115.868 115.700 -0.078 0.000 2.419 275 S HA -0.061 4.407 4.470 -0.003 0.000 0.235 275 S C 2.154 176.689 174.600 -0.108 0.000 1.019 275 S CA 0.676 58.835 58.200 -0.070 0.000 0.982 275 S CB -0.161 62.990 63.200 -0.081 0.000 0.789 275 S HN 0.166 nan 8.310 nan 0.000 0.490 276 L N 0.985 122.125 121.223 -0.139 0.000 2.217 276 L HA 0.097 4.435 4.340 -0.003 0.000 0.211 276 L C 1.816 178.590 176.870 -0.160 0.000 1.107 276 L CA 1.219 55.956 54.840 -0.170 0.000 0.783 276 L CB -0.564 41.384 42.059 -0.185 0.000 0.919 276 L HN 0.341 nan 8.230 nan 0.000 0.442 277 I N -1.106 119.370 120.570 -0.156 0.000 2.188 277 I HA -0.199 3.969 4.170 -0.003 0.000 0.237 277 I C 1.992 178.058 176.117 -0.085 0.000 1.073 277 I CA 0.815 62.015 61.300 -0.166 0.000 1.359 277 I CB -0.499 37.315 38.000 -0.310 0.000 1.083 277 I HN 0.173 nan 8.210 nan 0.000 0.412 278 D N 1.039 121.393 120.400 -0.077 0.000 2.170 278 D HA -0.227 4.411 4.640 -0.003 0.000 0.193 278 D C 2.184 178.499 176.300 0.025 0.000 1.004 278 D CA 1.577 55.572 54.000 -0.008 0.000 0.860 278 D CB -0.234 40.565 40.800 -0.003 0.000 0.931 278 D HN 0.258 nan 8.370 nan 0.000 0.448 279 M N 0.246 119.828 119.600 -0.028 0.000 2.156 279 M HA 0.003 4.481 4.480 -0.003 0.000 0.264 279 M C 2.477 178.773 176.300 -0.008 0.000 1.067 279 M CA 1.020 56.284 55.300 -0.060 0.000 1.131 279 M CB -1.349 31.139 32.600 -0.187 0.000 1.368 279 M HN 0.018 nan 8.290 nan 0.000 0.416 280 G N 0.883 109.667 108.800 -0.027 0.000 2.459 280 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.217 280 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.217 280 G C 1.547 176.583 174.900 0.226 0.000 1.183 280 G CA 1.857 46.995 45.100 0.063 0.000 0.776 280 G HN 0.435 nan 8.290 nan 0.000 0.552 281 V N -0.891 119.141 119.914 0.197 0.000 2.490 281 V HA -0.080 4.039 4.120 -0.003 0.000 0.250 281 V C 2.301 178.527 176.094 0.221 0.000 1.061 281 V CA 2.578 65.016 62.300 0.229 0.000 1.064 281 V CB -0.571 31.398 31.823 0.245 0.000 0.670 281 V HN 0.517 nan 8.190 nan 0.000 0.461 282 E N 0.163 120.508 120.200 0.241 0.000 2.150 282 E HA -0.223 4.125 4.350 -0.003 0.000 0.193 282 E C 1.377 178.152 176.600 0.291 0.000 0.985 282 E CA 1.385 57.944 56.400 0.265 0.000 0.814 282 E CB -0.070 29.826 29.700 0.325 0.000 0.752 282 E HN 0.865 nan 8.360 nan 0.000 0.466 283 H N -1.666 117.522 119.070 0.196 0.000 2.487 283 H HA 0.307 4.861 4.556 -0.003 0.000 0.290 283 H C 0.803 176.330 175.328 0.331 0.000 1.081 283 H CA 0.392 56.614 56.048 0.289 0.000 1.116 283 H CB 0.918 30.901 29.762 0.368 0.000 1.560 283 H HN 0.322 nan 8.280 nan 0.000 0.548 284 G N 0.212 109.188 108.800 0.294 0.000 2.228 284 G HA2 -0.423 3.536 3.960 -0.003 0.000 0.270 284 G HA3 -0.423 3.536 3.960 -0.003 0.000 0.270 284 G C 0.998 176.003 174.900 0.174 0.000 0.976 284 G CA 0.841 46.038 45.100 0.162 0.000 0.636 284 G HN 0.426 nan 8.290 nan 0.000 0.542 285 F N 0.456 120.507 119.950 0.169 0.000 2.333 285 F HA 0.318 4.844 4.527 -0.003 0.000 0.300 285 F C 1.755 177.721 175.800 0.278 0.000 1.083 285 F CA 0.930 59.060 58.000 0.218 0.000 1.395 285 F CB -0.026 39.084 39.000 0.182 0.000 1.056 285 F HN 0.211 nan 8.300 nan 0.000 0.529 286 I N -1.165 119.639 120.570 0.390 0.000 2.892 286 I HA 0.434 4.602 4.170 -0.003 0.000 0.306 286 I C -0.198 176.078 176.117 0.265 0.000 1.078 286 I CA -1.026 60.477 61.300 0.338 0.000 1.032 286 I CB 2.527 40.701 38.000 0.290 0.000 1.229 286 I HN -0.276 nan 8.210 nan 0.000 0.435 287 R N 1.706 122.350 120.500 0.240 0.000 2.888 287 R HA 0.775 5.114 4.340 -0.003 0.000 0.264 287 R C -0.788 175.569 176.300 0.095 0.000 1.045 287 R CA -0.967 55.227 56.100 0.155 0.000 0.962 287 R CB 1.685 32.048 30.300 0.106 0.000 1.210 287 R HN 0.565 nan 8.270 nan 0.000 0.479 288 K N 0.442 120.835 120.400 -0.011 0.000 2.753 288 K HA 0.198 4.517 4.320 -0.003 0.000 0.185 288 K C -0.364 176.172 176.600 -0.108 0.000 1.071 288 K CA -0.538 55.627 56.287 -0.204 0.000 0.999 288 K CB 1.107 33.409 32.500 -0.330 0.000 1.244 288 K HN 0.667 nan 8.250 nan 0.000 0.594 289 S N 0.648 116.331 115.700 -0.027 0.000 2.416 289 S HA 0.474 4.942 4.470 -0.003 0.000 0.302 289 S C 1.094 175.712 174.600 0.029 0.000 1.120 289 S CA 0.512 58.712 58.200 0.001 0.000 1.067 289 S CB -0.434 62.774 63.200 0.012 0.000 1.057 289 S HN 2.157 nan 8.310 nan 0.000 0.518 290 G N 2.516 111.320 108.800 0.007 0.000 2.298 290 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.287 290 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.287 290 G C 0.345 175.330 174.900 0.142 0.000 1.075 290 G CA 0.383 45.512 45.100 0.049 0.000 0.960 290 G HN 2.164 nan 8.290 nan 0.000 0.502 291 S N -2.960 112.721 115.700 -0.032 0.000 3.521 291 S HA -0.238 4.231 4.470 -0.003 0.000 0.328 291 S C 0.428 174.886 174.600 -0.236 0.000 1.165 291 S CA 1.942 60.036 58.200 -0.177 0.000 0.941 291 S CB -1.397 61.796 63.200 -0.012 0.000 0.951 291 S HN 1.376 nan 8.310 nan 0.000 0.539 292 W N 1.932 123.022 121.300 -0.349 0.000 2.406 292 W HA 0.579 5.237 4.660 -0.002 0.000 0.308 292 W C -0.116 176.288 176.519 -0.191 0.000 0.965 292 W CA -1.039 56.191 57.345 -0.192 0.000 1.589 292 W CB -0.153 29.261 29.460 -0.076 0.000 1.417 292 W HN 0.216 nan 8.180 nan 0.000 0.415 293 F N 1.922 121.914 119.950 0.069 0.000 2.602 293 F HA 0.254 4.779 4.527 -0.003 0.000 0.367 293 F C 1.258 177.130 175.800 0.120 0.000 1.126 293 F CA 0.720 58.766 58.000 0.077 0.000 1.321 293 F CB 0.424 39.431 39.000 0.012 0.000 1.094 293 F HN -0.020 nan 8.300 nan 0.000 0.594 294 T N 2.802 117.540 114.554 0.307 0.000 3.012 294 T HA 0.320 4.668 4.350 -0.003 0.000 0.330 294 T C -2.021 172.857 174.700 0.298 0.000 1.321 294 T CA -0.604 61.652 62.100 0.260 0.000 1.067 294 T CB 0.528 69.518 68.868 0.202 0.000 1.235 294 T HN 0.418 nan 8.240 nan 0.000 0.479 295 Y N 5.600 125.975 120.300 0.126 0.000 2.587 295 Y HA 0.386 4.935 4.550 -0.002 0.000 0.328 295 Y C 0.399 176.354 175.900 0.093 0.000 0.980 295 Y CA -1.140 57.029 58.100 0.116 0.000 1.272 295 Y CB -0.060 38.462 38.460 0.104 0.000 1.094 295 Y HN 0.928 nan 8.280 nan 0.000 0.503 296 E N 3.771 123.902 120.200 -0.115 0.000 2.452 296 E HA -0.250 4.099 4.350 -0.003 0.000 0.155 296 E C 0.832 177.352 176.600 -0.133 0.000 1.746 296 E CA 0.843 57.120 56.400 -0.206 0.000 0.636 296 E CB -1.604 27.841 29.700 -0.425 0.000 1.069 296 E HN 1.325 nan 8.360 nan 0.000 0.335 297 G N 0.340 109.118 108.800 -0.037 0.000 2.320 297 G HA2 -0.347 3.612 3.960 -0.003 0.000 0.242 297 G HA3 -0.347 3.612 3.960 -0.003 0.000 0.242 297 G C 0.254 175.168 174.900 0.023 0.000 1.033 297 G CA 0.723 45.816 45.100 -0.012 0.000 0.620 297 G HN 1.449 nan 8.290 nan 0.000 0.517 298 E N 1.465 121.688 120.200 0.037 0.000 2.129 298 E HA 0.659 5.007 4.350 -0.003 0.000 0.268 298 E C 0.310 176.995 176.600 0.140 0.000 0.900 298 E CA 0.031 56.481 56.400 0.083 0.000 0.755 298 E CB 0.972 30.721 29.700 0.080 0.000 1.117 298 E HN 0.828 nan 8.360 nan 0.000 0.410 299 Q N 2.712 122.607 119.800 0.159 0.000 2.340 299 Q HA 0.325 4.663 4.340 -0.003 0.000 0.249 299 Q C -0.349 175.761 176.000 0.183 0.000 0.957 299 Q CA -0.190 55.740 55.803 0.211 0.000 0.882 299 Q CB 1.438 30.353 28.738 0.295 0.000 1.235 299 Q HN 0.667 nan 8.270 nan 0.000 0.439 300 L N 1.444 122.770 121.223 0.172 0.000 2.388 300 L HA 0.435 4.774 4.340 -0.003 0.000 0.209 300 L C 1.079 177.948 176.870 -0.001 0.000 1.061 300 L CA 0.723 55.621 54.840 0.097 0.000 0.834 300 L CB 0.405 42.527 42.059 0.105 0.000 1.029 300 L HN 0.880 nan 8.230 nan 0.000 0.473 301 G N -1.383 107.368 108.800 -0.081 0.000 2.316 301 G HA2 0.428 4.386 3.960 -0.003 0.000 0.296 301 G HA3 0.428 4.386 3.960 -0.003 0.000 0.296 301 G C -1.808 172.673 174.900 -0.698 0.000 1.399 301 G CA -0.052 44.823 45.100 -0.374 0.000 0.833 301 G HN -0.053 nan 8.290 nan 0.000 0.565 302 Q N -0.641 118.568 119.800 -0.985 0.000 2.368 302 Q HA 0.820 5.158 4.340 -0.003 0.000 0.256 302 Q C 0.742 176.566 176.000 -0.293 0.000 0.980 302 Q CA 0.487 55.676 55.803 -1.022 0.000 0.887 302 Q CB 0.933 29.018 28.738 -1.088 0.000 1.221 302 Q HN 2.784 nan 8.270 nan 0.000 0.458 303 G N -0.114 108.669 108.800 -0.029 0.000 2.661 303 G HA2 0.350 4.308 3.960 -0.003 0.000 0.685 303 G HA3 0.350 4.308 3.960 -0.003 0.000 0.685 303 G C 0.656 175.727 174.900 0.285 0.000 1.298 303 G CA 0.291 45.489 45.100 0.163 0.000 0.855 303 G HN 1.515 nan 8.290 nan 0.000 0.560 304 K N -0.921 119.566 120.400 0.145 0.000 1.995 304 K HA 0.499 4.818 4.320 -0.003 0.000 0.207 304 K C 2.933 179.457 176.600 -0.127 0.000 1.041 304 K CA 2.481 58.698 56.287 -0.117 0.000 0.942 304 K CB -1.661 30.783 32.500 -0.092 0.000 0.731 304 K HN 2.196 nan 8.250 nan 0.000 0.439 305 E N 2.124 122.286 120.200 -0.062 0.000 2.233 305 E HA -0.275 4.073 4.350 -0.003 0.000 0.199 305 E C 1.953 178.513 176.600 -0.068 0.000 1.004 305 E CA 1.798 58.164 56.400 -0.058 0.000 0.819 305 E CB -0.875 28.807 29.700 -0.030 0.000 0.738 305 E HN 0.665 nan 8.360 nan 0.000 0.478 306 N N -0.509 118.148 118.700 -0.072 0.000 2.333 306 N HA 0.106 4.845 4.740 -0.003 0.000 0.178 306 N C 2.140 177.591 175.510 -0.099 0.000 1.018 306 N CA 1.213 54.213 53.050 -0.084 0.000 0.882 306 N CB -0.026 38.393 38.487 -0.113 0.000 0.984 306 N HN 0.496 nan 8.380 nan 0.000 0.434 307 A N 1.865 124.610 122.820 -0.124 0.000 2.014 307 A HA -0.122 4.197 4.320 -0.003 0.000 0.218 307 A C 2.194 179.677 177.584 -0.168 0.000 1.163 307 A CA 0.984 52.924 52.037 -0.162 0.000 0.652 307 A CB -0.268 18.516 19.000 -0.359 0.000 0.808 307 A HN 0.416 nan 8.150 nan 0.000 0.449 308 R N -0.817 119.588 120.500 -0.158 0.000 2.140 308 R HA 0.116 4.455 4.340 -0.003 0.000 0.213 308 R C 2.073 178.320 176.300 -0.087 0.000 1.059 308 R CA 1.404 57.427 56.100 -0.128 0.000 1.000 308 R CB -0.601 29.629 30.300 -0.118 0.000 0.910 308 R HN 0.223 nan 8.270 nan 0.000 0.455 309 K N 0.515 120.871 120.400 -0.074 0.000 2.147 309 K HA -0.095 4.223 4.320 -0.003 0.000 0.205 309 K C 2.347 178.919 176.600 -0.047 0.000 1.049 309 K CA 1.897 58.153 56.287 -0.053 0.000 0.936 309 K CB -1.630 30.843 32.500 -0.045 0.000 0.722 309 K HN 0.407 nan 8.250 nan 0.000 0.446 310 F N 0.925 120.843 119.950 -0.053 0.000 2.060 310 F HA 0.172 4.698 4.527 -0.003 0.000 0.295 310 F C 2.585 178.362 175.800 -0.038 0.000 1.120 310 F CA 1.594 59.572 58.000 -0.037 0.000 1.205 310 F CB -0.920 38.061 39.000 -0.032 0.000 0.986 310 F HN 0.149 nan 8.300 nan 0.000 0.470 311 L N 0.880 122.069 121.223 -0.057 0.000 2.265 311 L HA -0.135 4.204 4.340 -0.003 0.000 0.215 311 L C 2.986 179.821 176.870 -0.057 0.000 1.117 311 L CA 0.993 55.794 54.840 -0.064 0.000 0.782 311 L CB -0.931 41.072 42.059 -0.094 0.000 0.914 311 L HN 0.501 nan 8.230 nan 0.000 0.441 312 L N -1.608 119.584 121.223 -0.053 0.000 2.376 312 L HA -0.089 4.250 4.340 -0.003 0.000 0.219 312 L C 2.133 178.983 176.870 -0.034 0.000 1.133 312 L CA 1.747 56.560 54.840 -0.045 0.000 0.816 312 L CB -0.858 41.176 42.059 -0.042 0.000 0.933 312 L HN 0.292 nan 8.230 nan 0.000 0.449 313 E N 0.246 120.429 120.200 -0.028 0.000 2.045 313 E HA 0.061 4.410 4.350 -0.003 0.000 0.195 313 E C 0.112 176.703 176.600 -0.016 0.000 0.953 313 E CA 0.200 56.588 56.400 -0.019 0.000 0.859 313 E CB -0.054 29.639 29.700 -0.013 0.000 0.854 313 E HN 0.808 nan 8.360 nan 0.000 0.471 314 N N 2.350 121.043 118.700 -0.011 0.000 2.420 314 N HA -0.024 4.714 4.740 -0.003 0.000 0.262 314 N C 0.491 175.992 175.510 -0.016 0.000 1.144 314 N CA 0.403 53.449 53.050 -0.006 0.000 0.952 314 N CB 1.382 39.874 38.487 0.008 0.000 1.081 314 N HN 0.197 nan 8.380 nan 0.000 0.480 315 T N -1.849 112.695 114.554 -0.018 0.000 3.031 315 T HA -0.123 4.225 4.350 -0.003 0.000 0.254 315 T C 1.219 175.904 174.700 -0.025 0.000 1.060 315 T CA 0.493 62.576 62.100 -0.029 0.000 1.135 315 T CB -0.111 68.739 68.868 -0.030 0.000 0.896 315 T HN 0.498 nan 8.240 nan 0.000 0.472 316 D N 2.256 122.651 120.400 -0.008 0.000 2.116 316 D HA -0.158 4.480 4.640 -0.003 0.000 0.193 316 D C 2.176 178.482 176.300 0.010 0.000 0.998 316 D CA 1.372 55.374 54.000 0.003 0.000 0.836 316 D CB -1.025 39.785 40.800 0.017 0.000 0.951 316 D HN 0.396 nan 8.370 nan 0.000 0.449 317 V N 2.025 121.951 119.914 0.019 0.000 2.214 317 V HA -0.272 3.846 4.120 -0.003 0.000 0.247 317 V C 2.736 178.793 176.094 -0.061 0.000 1.051 317 V CA 3.394 65.713 62.300 0.033 0.000 1.003 317 V CB -1.068 30.786 31.823 0.051 0.000 0.635 317 V HN 0.345 nan 8.190 nan 0.000 0.447 318 A N 0.162 122.928 122.820 -0.089 0.000 1.927 318 A HA -0.332 3.987 4.320 -0.003 0.000 0.220 318 A C 2.092 179.596 177.584 -0.134 0.000 1.185 318 A CA 2.425 54.378 52.037 -0.140 0.000 0.639 318 A CB -1.188 17.745 19.000 -0.111 0.000 0.820 318 A HN 0.759 nan 8.150 nan 0.000 0.451 319 N N -0.187 118.463 118.700 -0.084 0.000 2.094 319 N HA -0.190 4.548 4.740 -0.003 0.000 0.191 319 N C 1.708 177.177 175.510 -0.069 0.000 1.023 319 N CA 1.813 54.822 53.050 -0.069 0.000 0.857 319 N CB -0.363 38.101 38.487 -0.038 0.000 1.013 319 N HN 0.693 nan 8.380 nan 0.000 0.426 320 E N 0.617 120.790 120.200 -0.045 0.000 2.051 320 E HA -0.110 4.238 4.350 -0.003 0.000 0.192 320 E C 2.193 178.744 176.600 -0.082 0.000 0.991 320 E CA 0.738 57.137 56.400 -0.002 0.000 0.799 320 E CB -0.150 29.622 29.700 0.119 0.000 0.748 320 E HN 0.412 nan 8.360 nan 0.000 0.449 321 I N 1.271 121.699 120.570 -0.238 0.000 2.208 321 I HA -0.273 3.895 4.170 -0.003 0.000 0.245 321 I C 2.707 178.631 176.117 -0.321 0.000 1.097 321 I CA 1.260 62.340 61.300 -0.367 0.000 1.363 321 I CB -0.339 37.378 38.000 -0.471 0.000 1.051 321 I HN 0.141 nan 8.210 nan 0.000 0.413 322 E N 1.861 121.921 120.200 -0.234 0.000 2.072 322 E HA -0.236 4.112 4.350 -0.003 0.000 0.191 322 E C 2.371 178.867 176.600 -0.174 0.000 0.985 322 E CA 1.666 57.942 56.400 -0.207 0.000 0.801 322 E CB 0.005 29.611 29.700 -0.156 0.000 0.750 322 E HN 0.428 nan 8.360 nan 0.000 0.452 323 K N 0.372 120.700 120.400 -0.121 0.000 2.515 323 K HA -0.054 4.264 4.320 -0.003 0.000 0.196 323 K C 1.888 178.454 176.600 -0.056 0.000 1.038 323 K CA 1.620 57.866 56.287 -0.069 0.000 0.967 323 K CB -0.912 31.571 32.500 -0.028 0.000 0.780 323 K HN 0.303 nan 8.250 nan 0.000 0.483 324 K N 0.295 120.618 120.400 -0.127 0.000 2.313 324 K HA 0.373 4.691 4.320 -0.003 0.000 0.197 324 K C 1.956 178.359 176.600 -0.327 0.000 1.061 324 K CA 0.757 56.979 56.287 -0.109 0.000 0.980 324 K CB -0.111 32.363 32.500 -0.043 0.000 0.888 324 K HN 0.413 nan 8.250 nan 0.000 0.502 325 I N 1.164 121.452 120.570 -0.470 0.000 2.716 325 I HA -0.025 4.144 4.170 -0.003 0.000 0.259 325 I C 2.886 178.880 176.117 -0.205 0.000 1.172 325 I CA 1.101 62.132 61.300 -0.448 0.000 1.478 325 I CB -0.064 37.638 38.000 -0.497 0.000 1.104 325 I HN 0.338 nan 8.210 nan 0.000 0.439 326 K N 1.331 121.637 120.400 -0.157 0.000 2.574 326 K HA 0.042 4.360 4.320 -0.003 0.000 0.193 326 K C 1.674 178.252 176.600 -0.038 0.000 1.035 326 K CA 1.444 57.677 56.287 -0.090 0.000 0.982 326 K CB -1.279 31.171 32.500 -0.082 0.000 0.795 326 K HN 0.642 nan 8.250 nan 0.000 0.491 327 E N 0.503 120.694 120.200 -0.014 0.000 2.279 327 E HA 0.097 4.445 4.350 -0.003 0.000 0.199 327 E C 1.938 178.583 176.600 0.075 0.000 0.893 327 E CA 0.767 57.191 56.400 0.039 0.000 0.978 327 E CB -0.369 29.374 29.700 0.071 0.000 0.964 327 E HN 0.490 nan 8.360 nan 0.000 0.486 328 K N -0.511 119.963 120.400 0.123 0.000 2.293 328 K HA -0.013 4.306 4.320 -0.003 0.000 0.204 328 K C 0.456 177.134 176.600 0.130 0.000 1.045 328 K CA 0.969 57.371 56.287 0.191 0.000 0.933 328 K CB -0.400 32.300 32.500 0.334 0.000 0.736 328 K HN 0.369 nan 8.250 nan 0.000 0.463 329 L N -2.337 118.927 121.223 0.068 0.000 2.322 329 L HA 0.452 4.790 4.340 -0.003 0.000 0.252 329 L C 0.581 177.461 176.870 0.017 0.000 1.055 329 L CA -1.129 53.739 54.840 0.047 0.000 0.849 329 L CB 1.570 43.650 42.059 0.036 0.000 1.446 329 L HN 0.040 nan 8.230 nan 0.000 0.416 330 G N 0.000 108.807 108.800 0.012 0.000 5.446 330 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 330 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 330 G CA 0.000 45.101 45.100 0.001 0.000 0.502 330 G HN 0.000 nan 8.290 nan 0.000 0.925