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 2zrp_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 EIEGXXXXXH VGLQARLMSQ ALRKMTGALN NSGTTAIFIN QLRXXXXXXX DATA SEQUENCE XXXXXXTGGK ALKFYASVRL DVRRIETLKD GTDAVGNRTR VKVVKNKVSP DATA SEQUENCE PFKQAEFDIL YGQGISREGS LIDMGVEHGF IRKSGSWFTY EGEQLGQGKE DATA SEQUENCE NARKFLLENT DVANEIEKKI KEKLGI 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 0.006 0.000 1.155 6 P CA 0.000 63.103 63.100 0.006 0.000 0.800 6 P CB 0.000 31.703 31.700 0.006 0.000 0.726 7 D N 0.267 120.671 120.400 0.006 0.000 2.168 7 D HA 0.351 4.989 4.640 -0.003 0.000 0.246 7 D C 1.228 177.533 176.300 0.008 0.000 1.050 7 D CA -0.569 53.435 54.000 0.007 0.000 0.857 7 D CB 1.510 42.314 40.800 0.006 0.000 1.169 7 D HN 0.161 nan 8.370 nan 0.000 0.453 8 R N 1.930 122.434 120.500 0.008 0.000 2.127 8 R HA -0.163 4.175 4.340 -0.003 0.000 0.228 8 R C 2.226 178.532 176.300 0.010 0.000 1.125 8 R CA 2.480 58.586 56.100 0.009 0.000 0.904 8 R CB -0.582 29.723 30.300 0.008 0.000 0.831 8 R HN 0.657 nan 8.270 nan 0.000 0.431 9 E N 1.016 121.221 120.200 0.010 0.000 2.110 9 E HA -0.198 4.150 4.350 -0.003 0.000 0.193 9 E C 2.064 178.671 176.600 0.011 0.000 0.988 9 E CA 1.960 58.366 56.400 0.011 0.000 0.804 9 E CB -0.884 28.822 29.700 0.010 0.000 0.745 9 E HN 0.577 nan 8.360 nan 0.000 0.458 10 K N -0.139 120.267 120.400 0.010 0.000 2.362 10 K HA 0.514 4.832 4.320 -0.003 0.000 0.200 10 K C 2.288 178.894 176.600 0.010 0.000 1.046 10 K CA 1.419 57.712 56.287 0.009 0.000 0.952 10 K CB -0.387 32.118 32.500 0.008 0.000 0.753 10 K HN 0.786 nan 8.250 nan 0.000 0.466 11 A N -0.688 122.138 122.820 0.011 0.000 2.229 11 A HA 0.421 4.739 4.320 -0.003 0.000 0.211 11 A C 2.042 179.634 177.584 0.014 0.000 1.193 11 A CA 0.577 52.621 52.037 0.011 0.000 0.879 11 A CB 0.040 19.047 19.000 0.010 0.000 0.911 11 A HN 0.348 nan 8.150 nan 0.000 0.492 12 L N 0.276 121.507 121.223 0.014 0.000 2.023 12 L HA 0.019 4.357 4.340 -0.003 0.000 0.205 12 L C 1.996 178.877 176.870 0.018 0.000 1.073 12 L CA 2.232 57.081 54.840 0.016 0.000 0.745 12 L CB -0.538 41.530 42.059 0.015 0.000 0.900 12 L HN 0.452 nan 8.230 nan 0.000 0.435 13 E N -0.477 119.733 120.200 0.017 0.000 2.209 13 E HA -0.249 4.100 4.350 -0.003 0.000 0.196 13 E C 2.336 178.947 176.600 0.018 0.000 0.993 13 E CA 1.525 57.935 56.400 0.017 0.000 0.819 13 E CB -0.415 29.294 29.700 0.015 0.000 0.745 13 E HN 0.587 nan 8.360 nan 0.000 0.477 14 L N 0.965 122.198 121.223 0.017 0.000 1.937 14 L HA -0.017 4.321 4.340 -0.003 0.000 0.213 14 L C 2.699 179.582 176.870 0.021 0.000 1.077 14 L CA 2.460 57.310 54.840 0.016 0.000 0.758 14 L CB -1.943 40.124 42.059 0.014 0.000 0.888 14 L HN 0.304 nan 8.230 nan 0.000 0.433 15 A N -1.079 121.755 122.820 0.023 0.000 1.892 15 A HA -0.300 4.019 4.320 -0.003 0.000 0.218 15 A C 2.532 180.140 177.584 0.040 0.000 1.188 15 A CA 2.766 54.822 52.037 0.031 0.000 0.631 15 A CB -0.697 18.321 19.000 0.030 0.000 0.822 15 A HN 0.868 nan 8.150 nan 0.000 0.447 16 M N -0.264 119.357 119.600 0.035 0.000 2.089 16 M HA -0.227 4.251 4.480 -0.003 0.000 0.257 16 M C 2.114 178.440 176.300 0.043 0.000 1.071 16 M CA 2.166 57.489 55.300 0.039 0.000 1.096 16 M CB -0.220 32.397 32.600 0.030 0.000 1.330 16 M HN 0.409 nan 8.290 nan 0.000 0.403 17 A N -0.886 121.954 122.820 0.034 0.000 2.119 17 A HA -0.129 4.189 4.320 -0.003 0.000 0.217 17 A C 2.031 179.634 177.584 0.032 0.000 1.153 17 A CA 1.098 53.153 52.037 0.030 0.000 0.692 17 A CB -0.570 18.442 19.000 0.021 0.000 0.799 17 A HN 0.654 nan 8.150 nan 0.000 0.458 18 Q N -0.273 119.548 119.800 0.036 0.000 2.137 18 Q HA -0.001 4.338 4.340 -0.003 0.000 0.198 18 Q C 1.929 177.964 176.000 0.058 0.000 0.960 18 Q CA 1.055 56.878 55.803 0.033 0.000 0.847 18 Q CB -0.112 28.645 28.738 0.032 0.000 0.915 18 Q HN 0.780 nan 8.270 nan 0.000 0.448 19 I N 0.705 121.336 120.570 0.102 0.000 2.439 19 I HA -0.230 3.938 4.170 -0.003 0.000 0.251 19 I C 1.806 178.057 176.117 0.223 0.000 1.139 19 I CA 0.826 62.251 61.300 0.208 0.000 1.438 19 I CB -0.210 37.899 38.000 0.183 0.000 1.085 19 I HN 0.051 nan 8.210 nan 0.000 0.427 20 D N 1.591 122.064 120.400 0.122 0.000 2.097 20 D HA -0.171 4.467 4.640 -0.003 0.000 0.197 20 D C 2.396 178.730 176.300 0.056 0.000 0.984 20 D CA 1.899 55.958 54.000 0.099 0.000 0.826 20 D CB 0.039 40.875 40.800 0.059 0.000 0.973 20 D HN 0.304 nan 8.370 nan 0.000 0.460 21 K N 1.107 121.518 120.400 0.019 0.000 2.442 21 K HA -0.086 4.232 4.320 -0.003 0.000 0.198 21 K C 1.628 178.173 176.600 -0.091 0.000 1.044 21 K CA 0.980 57.253 56.287 -0.024 0.000 0.948 21 K CB -0.495 31.992 32.500 -0.022 0.000 0.762 21 K HN 0.150 nan 8.250 nan 0.000 0.472 22 N N -1.975 116.640 118.700 -0.143 0.000 2.322 22 N HA 0.190 4.928 4.740 -0.003 0.000 0.181 22 N C 0.204 175.221 175.510 -0.822 0.000 1.088 22 N CA 0.678 53.449 53.050 -0.464 0.000 0.885 22 N CB 0.430 38.589 38.487 -0.547 0.000 1.013 22 N HN 0.465 nan 8.380 nan 0.000 0.472 23 F N -0.784 119.165 119.950 -0.002 0.000 2.767 23 F HA 0.385 4.910 4.527 -0.003 0.000 0.329 23 F C 1.101 176.900 175.800 -0.001 0.000 0.912 23 F CA -0.078 57.920 58.000 -0.004 0.000 1.115 23 F CB 0.941 39.937 39.000 -0.006 0.000 0.936 23 F HN -0.132 nan 8.300 nan 0.000 0.624 24 G N -0.293 108.607 108.800 0.167 0.000 2.320 24 G HA2 0.376 4.334 3.960 -0.003 0.000 0.296 24 G HA3 0.376 4.334 3.960 -0.003 0.000 0.296 24 G C 0.178 175.121 174.900 0.071 0.000 1.306 24 G CA -0.074 45.085 45.100 0.099 0.000 0.836 24 G HN -0.002 nan 8.290 nan 0.000 0.517 25 K N -0.978 119.451 120.400 0.049 0.000 2.103 25 K HA 0.412 4.731 4.320 -0.003 0.000 0.204 25 K C 1.682 178.303 176.600 0.034 0.000 1.052 25 K CA 2.059 58.367 56.287 0.035 0.000 0.945 25 K CB -0.213 32.303 32.500 0.025 0.000 0.722 25 K HN 1.995 nan 8.250 nan 0.000 0.443 26 G N -0.119 108.701 108.800 0.034 0.000 4.716 26 G HA2 0.349 4.307 3.960 -0.003 0.000 0.282 26 G HA3 0.349 4.307 3.960 -0.003 0.000 0.282 26 G C 0.457 175.371 174.900 0.024 0.000 1.173 26 G CA 0.415 45.529 45.100 0.024 0.000 0.913 26 G HN 0.276 nan 8.290 nan 0.000 0.566 27 S N -0.212 115.515 115.700 0.045 0.000 2.603 27 S HA 0.125 4.593 4.470 -0.003 0.000 0.229 27 S C 0.451 175.057 174.600 0.009 0.000 0.972 27 S CA 0.320 58.538 58.200 0.030 0.000 0.935 27 S CB 0.214 63.456 63.200 0.070 0.000 0.769 27 S HN 0.241 nan 8.310 nan 0.000 0.536 28 V N 1.937 121.863 119.914 0.020 0.000 2.674 28 V HA 0.340 4.459 4.120 -0.003 0.000 0.279 28 V C -0.683 175.422 176.094 0.018 0.000 1.051 28 V CA -0.384 61.926 62.300 0.017 0.000 0.912 28 V CB 1.221 33.059 31.823 0.025 0.000 1.044 28 V HN 0.248 nan 8.190 nan 0.000 0.464 29 M N 3.045 122.652 119.600 0.013 0.000 2.644 29 M HA 0.648 5.126 4.480 -0.003 0.000 0.316 29 M C -0.160 176.153 176.300 0.021 0.000 1.200 29 M CA -0.745 54.562 55.300 0.012 0.000 0.944 29 M CB 2.809 35.407 32.600 -0.003 0.000 1.691 29 M HN 0.485 nan 8.290 nan 0.000 0.471 30 R N 1.485 121.998 120.500 0.022 0.000 2.239 30 R HA 0.368 4.707 4.340 -0.003 0.000 0.332 30 R C 0.642 176.960 176.300 0.032 0.000 0.988 30 R CA -0.227 55.890 56.100 0.029 0.000 0.859 30 R CB 0.521 30.835 30.300 0.024 0.000 1.148 30 R HN 0.835 nan 8.270 nan 0.000 0.482 31 L N 2.866 124.117 121.223 0.047 0.000 2.230 31 L HA -0.273 4.065 4.340 -0.003 0.000 0.217 31 L C 2.041 178.936 176.870 0.042 0.000 1.090 31 L CA 1.858 56.731 54.840 0.055 0.000 0.771 31 L CB -0.321 41.794 42.059 0.094 0.000 0.892 31 L HN 0.888 nan 8.230 nan 0.000 0.438 32 G N -0.933 107.889 108.800 0.036 0.000 2.408 32 G HA2 -0.151 3.807 3.960 -0.003 0.000 0.217 32 G HA3 -0.151 3.807 3.960 -0.003 0.000 0.217 32 G C 0.536 175.451 174.900 0.024 0.000 1.150 32 G CA -0.191 44.927 45.100 0.030 0.000 0.776 32 G HN 0.382 nan 8.290 nan 0.000 0.542 33 E N 0.366 120.578 120.200 0.021 0.000 2.760 33 E HA -0.026 4.322 4.350 -0.003 0.000 0.268 33 E C 0.530 177.139 176.600 0.015 0.000 0.935 33 E CA 0.427 56.837 56.400 0.017 0.000 0.960 33 E CB 0.413 30.121 29.700 0.013 0.000 0.931 33 E HN 0.460 nan 8.360 nan 0.000 0.483 34 E N 1.378 121.587 120.200 0.015 0.000 2.498 34 E HA 0.045 4.393 4.350 -0.003 0.000 0.203 34 E C -0.181 176.426 176.600 0.012 0.000 1.013 34 E CA -0.112 56.298 56.400 0.015 0.000 0.927 34 E CB 0.676 30.388 29.700 0.020 0.000 1.012 34 E HN 0.268 nan 8.360 nan 0.000 0.482 35 V N 2.063 121.983 119.914 0.010 0.000 2.839 35 V HA -0.079 4.040 4.120 -0.003 0.000 0.296 35 V C 0.491 176.589 176.094 0.006 0.000 1.239 35 V CA 1.447 63.752 62.300 0.009 0.000 1.349 35 V CB -0.488 31.340 31.823 0.008 0.000 0.852 35 V HN 0.398 nan 8.190 nan 0.000 0.504 36 R N 2.694 123.198 120.500 0.006 0.000 2.542 36 R HA 0.726 5.064 4.340 -0.003 0.000 0.284 36 R C -0.302 176.000 176.300 0.003 0.000 1.167 36 R CA 0.078 56.180 56.100 0.003 0.000 1.000 36 R CB 1.200 31.501 30.300 0.002 0.000 1.229 36 R HN 1.448 nan 8.270 nan 0.000 0.416 37 Q N -0.109 119.692 119.800 0.003 0.000 2.556 37 Q HA 0.632 4.970 4.340 -0.003 0.000 0.301 37 Q C -1.436 174.565 176.000 0.003 0.000 0.768 37 Q CA 0.602 56.407 55.803 0.003 0.000 1.054 37 Q CB 0.400 29.140 28.738 0.005 0.000 1.425 37 Q HN 1.519 nan 8.270 nan 0.000 0.378 38 P HA 0.776 nan 4.420 nan 0.000 0.527 38 P C 1.330 178.629 177.300 -0.002 0.000 1.043 38 P CA 2.091 65.192 63.100 0.001 0.000 2.417 38 P CB -0.047 31.654 31.700 0.002 0.000 1.176 39 I N -0.456 120.111 120.570 -0.004 0.000 4.909 39 I HA -0.214 3.954 4.170 -0.003 0.000 0.038 39 I C 1.484 177.597 176.117 -0.008 0.000 0.635 39 I CA 2.710 64.005 61.300 -0.007 0.000 0.203 39 I CB -2.334 35.663 38.000 -0.007 0.000 0.319 39 I HN 1.962 nan 8.210 nan 0.000 0.151 40 S N -1.128 114.567 115.700 -0.008 0.000 3.356 40 S HA 0.328 4.796 4.470 -0.003 0.000 0.376 40 S C 0.043 174.637 174.600 -0.010 0.000 0.924 40 S CA 1.170 59.365 58.200 -0.008 0.000 1.316 40 S CB -2.940 60.258 63.200 -0.004 0.000 0.922 40 S HN 2.809 nan 8.310 nan 0.000 0.553 41 V N -1.091 118.814 119.914 -0.015 0.000 2.960 41 V HA 0.817 4.935 4.120 -0.003 0.000 0.315 41 V C 0.206 176.287 176.094 -0.022 0.000 1.087 41 V CA -1.570 60.719 62.300 -0.018 0.000 0.982 41 V CB 1.971 33.780 31.823 -0.022 0.000 1.039 41 V HN 0.520 nan 8.190 nan 0.000 0.437 42 I N 3.383 123.939 120.570 -0.024 0.000 2.307 42 I HA 0.395 4.563 4.170 -0.003 0.000 0.287 42 I C -2.334 173.760 176.117 -0.038 0.000 1.054 42 I CA -1.898 59.386 61.300 -0.026 0.000 1.218 42 I CB 1.547 39.535 38.000 -0.021 0.000 1.398 42 I HN 0.479 nan 8.210 nan 0.000 0.475 43 P HA -0.059 nan 4.420 nan 0.000 0.263 43 P C 0.930 178.182 177.300 -0.080 0.000 1.175 43 P CA 0.298 63.357 63.100 -0.068 0.000 0.761 43 P CB 0.509 32.168 31.700 -0.069 0.000 0.794 44 T N -0.628 113.855 114.554 -0.118 0.000 3.107 44 T HA 0.247 4.595 4.350 -0.003 0.000 0.249 44 T C 1.352 175.886 174.700 -0.276 0.000 1.096 44 T CA 0.464 62.475 62.100 -0.148 0.000 1.012 44 T CB -0.767 68.006 68.868 -0.157 0.000 0.977 44 T HN 0.636 nan 8.240 nan 0.000 0.527 45 G N 0.640 109.274 108.800 -0.277 0.000 2.159 45 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.256 45 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.256 45 G C 0.151 174.756 174.900 -0.491 0.000 0.977 45 G CA 0.217 45.078 45.100 -0.398 0.000 0.652 45 G HN 1.080 nan 8.290 nan 0.000 0.531 46 S N -0.289 115.147 115.700 -0.440 0.000 2.718 46 S HA 0.569 5.037 4.470 -0.003 0.000 0.294 46 S C 1.300 175.748 174.600 -0.254 0.000 1.157 46 S CA 0.016 57.940 58.200 -0.459 0.000 1.121 46 S CB 0.727 63.488 63.200 -0.732 0.000 1.015 46 S HN 0.692 nan 8.310 nan 0.000 0.479 47 I N 5.499 125.952 120.570 -0.195 0.000 2.118 47 I HA -0.172 3.996 4.170 -0.003 0.000 0.241 47 I C 2.553 178.607 176.117 -0.104 0.000 1.070 47 I CA 2.651 63.865 61.300 -0.144 0.000 1.327 47 I CB -0.603 37.309 38.000 -0.147 0.000 1.034 47 I HN 0.846 nan 8.210 nan 0.000 0.405 48 S N 0.207 115.867 115.700 -0.067 0.000 2.374 48 S HA -0.249 4.219 4.470 -0.003 0.000 0.227 48 S C 2.050 176.653 174.600 0.005 0.000 1.037 48 S CA 1.598 59.789 58.200 -0.014 0.000 1.024 48 S CB -1.250 61.980 63.200 0.050 0.000 0.861 48 S HN 0.458 nan 8.310 nan 0.000 0.456 49 L N 2.309 123.535 121.223 0.005 0.000 2.109 49 L HA 0.002 4.340 4.340 -0.003 0.000 0.207 49 L C 1.814 178.664 176.870 -0.034 0.000 1.086 49 L CA 1.882 56.727 54.840 0.009 0.000 0.760 49 L CB -0.876 41.179 42.059 -0.007 0.000 0.910 49 L HN 0.149 nan 8.230 nan 0.000 0.437 50 D N -0.371 119.988 120.400 -0.069 0.000 2.104 50 D HA -0.177 4.461 4.640 -0.003 0.000 0.194 50 D C 2.262 178.535 176.300 -0.045 0.000 0.994 50 D CA 2.158 56.118 54.000 -0.066 0.000 0.830 50 D CB -0.308 40.440 40.800 -0.086 0.000 0.959 50 D HN 0.456 nan 8.370 nan 0.000 0.452 51 V N -0.428 119.460 119.914 -0.043 0.000 2.667 51 V HA 0.022 4.141 4.120 -0.003 0.000 0.252 51 V C 2.283 178.372 176.094 -0.009 0.000 1.065 51 V CA 1.581 63.865 62.300 -0.026 0.000 1.083 51 V CB -0.725 31.082 31.823 -0.028 0.000 0.692 51 V HN 0.094 nan 8.190 nan 0.000 0.468 52 A N 0.755 123.572 122.820 -0.005 0.000 1.972 52 A HA 0.027 4.345 4.320 -0.003 0.000 0.219 52 A C 2.144 179.723 177.584 -0.008 0.000 1.169 52 A CA 2.043 54.083 52.037 0.006 0.000 0.635 52 A CB -0.652 18.359 19.000 0.019 0.000 0.810 52 A HN 0.625 nan 8.150 nan 0.000 0.446 53 L N -1.419 119.793 121.223 -0.018 0.000 2.554 53 L HA 0.163 4.501 4.340 -0.003 0.000 0.226 53 L C 1.868 178.723 176.870 -0.026 0.000 1.137 53 L CA 0.541 55.365 54.840 -0.027 0.000 0.863 53 L CB -0.268 41.774 42.059 -0.029 0.000 0.985 53 L HN 0.553 nan 8.230 nan 0.000 0.451 54 G N 1.475 110.264 108.800 -0.018 0.000 2.189 54 G HA2 -0.335 3.624 3.960 -0.003 0.000 0.267 54 G HA3 -0.335 3.624 3.960 -0.003 0.000 0.267 54 G C 0.792 175.684 174.900 -0.014 0.000 0.975 54 G CA 0.788 45.880 45.100 -0.013 0.000 0.644 54 G HN 0.605 nan 8.290 nan 0.000 0.537 55 I N -5.025 115.534 120.570 -0.019 0.000 4.390 55 I HA 0.592 4.760 4.170 -0.003 0.000 0.334 55 I C 1.466 177.569 176.117 -0.023 0.000 1.379 55 I CA 0.261 61.550 61.300 -0.018 0.000 1.197 55 I CB 0.626 38.617 38.000 -0.016 0.000 1.396 55 I HN 1.128 nan 8.210 nan 0.000 0.511 56 G N 0.946 109.728 108.800 -0.030 0.000 2.268 56 G HA2 -0.044 3.914 3.960 -0.003 0.000 0.240 56 G HA3 -0.044 3.914 3.960 -0.003 0.000 0.240 56 G C 0.430 175.302 174.900 -0.047 0.000 1.010 56 G CA -0.131 44.945 45.100 -0.040 0.000 0.618 56 G HN 1.255 nan 8.290 nan 0.000 0.516 57 G N -1.286 107.490 108.800 -0.039 0.000 2.428 57 G HA2 0.591 4.550 3.960 -0.003 0.000 0.304 57 G HA3 0.591 4.550 3.960 -0.003 0.000 0.304 57 G C -0.908 173.974 174.900 -0.031 0.000 1.303 57 G CA -0.504 44.571 45.100 -0.042 0.000 0.825 57 G HN 0.836 nan 8.290 nan 0.000 0.484 58 L N 2.724 123.930 121.223 -0.028 0.000 2.410 58 L HA 0.292 4.630 4.340 -0.003 0.000 0.273 58 L C -1.290 175.572 176.870 -0.013 0.000 1.152 58 L CA -1.307 53.522 54.840 -0.018 0.000 0.855 58 L CB 0.770 42.820 42.059 -0.015 0.000 1.129 58 L HN 0.354 nan 8.230 nan 0.000 0.463 59 P HA 0.045 nan 4.420 nan 0.000 0.273 59 P C -0.803 176.497 177.300 -0.000 0.000 1.258 59 P CA -0.240 62.859 63.100 -0.003 0.000 0.802 59 P CB 0.690 32.391 31.700 0.003 0.000 1.040 60 R N -1.297 119.205 120.500 0.002 0.000 2.711 60 R HA 0.468 4.807 4.340 -0.003 0.000 0.284 60 R C 0.724 177.030 176.300 0.011 0.000 0.968 60 R CA -0.046 56.055 56.100 0.003 0.000 0.924 60 R CB 1.211 31.510 30.300 -0.001 0.000 1.162 60 R HN 0.911 nan 8.270 nan 0.000 0.465 61 G N 2.156 110.964 108.800 0.013 0.000 2.160 61 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.244 61 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.244 61 G C -0.082 174.840 174.900 0.036 0.000 1.022 61 G CA -0.012 45.101 45.100 0.021 0.000 0.741 61 G HN 0.385 nan 8.290 nan 0.000 0.508 62 R N -0.967 119.556 120.500 0.039 0.000 2.808 62 R HA 0.698 5.036 4.340 -0.003 0.000 0.272 62 R C -0.220 176.127 176.300 0.079 0.000 0.995 62 R CA -0.476 55.660 56.100 0.060 0.000 0.917 62 R CB 1.716 32.046 30.300 0.049 0.000 1.217 62 R HN 0.665 nan 8.270 nan 0.000 0.471 63 V N 2.478 122.464 119.914 0.119 0.000 2.546 63 V HA 0.550 4.668 4.120 -0.003 0.000 0.284 63 V C -0.252 175.935 176.094 0.154 0.000 1.050 63 V CA -0.272 62.136 62.300 0.180 0.000 0.981 63 V CB 0.650 32.618 31.823 0.241 0.000 0.990 63 V HN 0.589 nan 8.190 nan 0.000 0.474 64 I N 5.358 126.030 120.570 0.170 0.000 2.498 64 I HA 0.509 4.677 4.170 -0.003 0.000 0.290 64 I C -0.318 175.894 176.117 0.158 0.000 1.032 64 I CA -0.478 60.893 61.300 0.118 0.000 1.073 64 I CB 2.033 40.069 38.000 0.060 0.000 1.251 64 I HN 0.739 nan 8.210 nan 0.000 0.426 65 E N 6.639 126.908 120.200 0.116 0.000 2.191 65 E HA 0.488 4.836 4.350 -0.003 0.000 0.278 65 E C -1.313 175.326 176.600 0.065 0.000 0.972 65 E CA -0.659 55.821 56.400 0.133 0.000 0.804 65 E CB 1.418 31.201 29.700 0.137 0.000 1.110 65 E HN 0.354 nan 8.360 nan 0.000 0.394 66 I N 5.953 126.572 120.570 0.081 0.000 2.495 66 I HA 0.185 4.353 4.170 -0.003 0.000 0.277 66 I C -0.822 175.337 176.117 0.070 0.000 1.045 66 I CA -0.713 60.594 61.300 0.012 0.000 1.135 66 I CB -0.413 37.608 38.000 0.035 0.000 1.241 66 I HN 0.449 nan 8.210 nan 0.000 0.469 67 Y N 3.449 123.771 120.300 0.037 0.000 2.534 67 Y HA 0.995 5.545 4.550 0.000 0.000 0.329 67 Y C 0.331 176.247 175.900 0.027 0.000 1.154 67 Y CA -1.415 56.702 58.100 0.029 0.000 1.192 67 Y CB 1.661 40.129 38.460 0.013 0.000 1.275 67 Y HN 0.676 nan 8.280 nan 0.000 0.491 68 G N 0.486 109.478 108.800 0.320 0.000 2.336 68 G HA2 0.392 4.350 3.960 -0.003 0.000 0.300 68 G HA3 0.392 4.350 3.960 -0.003 0.000 0.300 68 G C -3.556 171.418 174.900 0.123 0.000 1.375 68 G CA -1.313 43.908 45.100 0.203 0.000 0.885 68 G HN 0.534 nan 8.290 nan 0.000 0.599 69 P HA 0.282 nan 4.420 nan 0.000 0.275 69 P C -0.149 177.177 177.300 0.044 0.000 1.266 69 P CA -0.466 62.664 63.100 0.051 0.000 0.793 69 P CB 0.513 32.235 31.700 0.037 0.000 1.074 70 E N -0.055 120.163 120.200 0.031 0.000 2.418 70 E HA 0.009 4.357 4.350 -0.003 0.000 0.261 70 E C 0.188 176.800 176.600 0.021 0.000 1.070 70 E CA 0.599 57.014 56.400 0.025 0.000 0.931 70 E CB -0.184 29.525 29.700 0.015 0.000 0.954 70 E HN 0.380 nan 8.360 nan 0.000 0.439 71 S N 0.886 116.597 115.700 0.018 0.000 3.614 71 S HA -0.155 4.313 4.470 -0.003 0.000 0.360 71 S C 0.791 175.403 174.600 0.019 0.000 1.023 71 S CA 0.824 59.030 58.200 0.011 0.000 1.114 71 S CB -1.230 61.968 63.200 -0.003 0.000 0.907 71 S HN 0.494 nan 8.310 nan 0.000 0.470 72 S N -0.757 114.963 115.700 0.034 0.000 2.497 72 S HA 0.453 4.921 4.470 -0.003 0.000 0.218 72 S C 1.835 176.468 174.600 0.055 0.000 1.023 72 S CA 0.467 58.685 58.200 0.031 0.000 0.913 72 S CB 0.798 64.020 63.200 0.035 0.000 0.800 72 S HN 1.486 nan 8.310 nan 0.000 0.505 73 G N 1.678 110.534 108.800 0.093 0.000 2.284 73 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.201 73 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.201 73 G C 0.860 175.865 174.900 0.175 0.000 0.998 73 G CA 0.218 45.415 45.100 0.162 0.000 0.651 73 G HN 0.361 nan 8.290 nan 0.000 0.489 74 K N 0.108 120.585 120.400 0.128 0.000 2.013 74 K HA -0.221 4.097 4.320 -0.003 0.000 0.225 74 K C 2.322 178.996 176.600 0.123 0.000 1.056 74 K CA 2.259 58.614 56.287 0.113 0.000 0.971 74 K CB -0.939 31.614 32.500 0.090 0.000 0.731 74 K HN 0.294 nan 8.250 nan 0.000 0.450 75 T N 1.032 115.662 114.554 0.127 0.000 2.721 75 T HA -0.166 4.183 4.350 -0.003 0.000 0.268 75 T C 1.972 176.782 174.700 0.183 0.000 1.038 75 T CA 2.038 64.228 62.100 0.151 0.000 1.145 75 T CB -0.418 68.551 68.868 0.169 0.000 0.858 75 T HN 0.372 nan 8.240 nan 0.000 0.459 76 T N 1.532 116.214 114.554 0.214 0.000 2.708 76 T HA -0.079 4.269 4.350 -0.003 0.000 0.266 76 T C 2.152 176.977 174.700 0.208 0.000 1.037 76 T CA 1.114 63.358 62.100 0.240 0.000 1.146 76 T CB -0.515 68.543 68.868 0.317 0.000 0.865 76 T HN 0.188 nan 8.240 nan 0.000 0.435 77 V N 1.929 121.958 119.914 0.191 0.000 2.252 77 V HA -0.234 3.884 4.120 -0.003 0.000 0.249 77 V C 2.898 179.056 176.094 0.107 0.000 1.056 77 V CA 1.897 64.272 62.300 0.127 0.000 1.022 77 V CB -1.363 30.517 31.823 0.096 0.000 0.641 77 V HN 0.544 nan 8.190 nan 0.000 0.445 78 A N -0.171 122.702 122.820 0.088 0.000 1.851 78 A HA -0.203 4.115 4.320 -0.003 0.000 0.216 78 A C 2.244 179.870 177.584 0.069 0.000 1.195 78 A CA 2.147 54.215 52.037 0.053 0.000 0.622 78 A CB -0.718 18.297 19.000 0.025 0.000 0.831 78 A HN 0.488 nan 8.150 nan 0.000 0.444 79 L N -1.467 119.813 121.223 0.095 0.000 2.043 79 L HA -0.249 4.089 4.340 -0.003 0.000 0.212 79 L C 2.740 179.600 176.870 -0.015 0.000 1.075 79 L CA 1.597 56.470 54.840 0.054 0.000 0.752 79 L CB -0.832 41.236 42.059 0.015 0.000 0.891 79 L HN 0.513 nan 8.230 nan 0.000 0.432 80 H N -0.270 118.784 119.070 -0.027 0.000 2.352 80 H HA -0.136 4.418 4.556 -0.003 0.000 0.299 80 H C 2.234 177.527 175.328 -0.058 0.000 1.097 80 H CA 1.600 57.608 56.048 -0.067 0.000 1.311 80 H CB 0.018 29.721 29.762 -0.099 0.000 1.377 80 H HN 0.361 nan 8.280 nan 0.000 0.504 81 A N 0.468 123.340 122.820 0.087 0.000 1.883 81 A HA -0.148 4.170 4.320 -0.003 0.000 0.217 81 A C 2.881 180.476 177.584 0.017 0.000 1.186 81 A CA 1.837 53.891 52.037 0.029 0.000 0.624 81 A CB -0.971 18.035 19.000 0.009 0.000 0.822 81 A HN 0.236 nan 8.150 nan 0.000 0.444 82 V N -0.080 119.847 119.914 0.021 0.000 2.324 82 V HA -0.307 3.811 4.120 -0.003 0.000 0.250 82 V C 3.004 179.099 176.094 0.003 0.000 1.060 82 V CA 2.104 64.414 62.300 0.017 0.000 1.042 82 V CB -1.440 30.410 31.823 0.044 0.000 0.650 82 V HN 0.667 nan 8.190 nan 0.000 0.450 83 A N 0.814 123.630 122.820 -0.007 0.000 1.828 83 A HA -0.267 4.051 4.320 -0.003 0.000 0.215 83 A C 1.985 179.565 177.584 -0.007 0.000 1.203 83 A CA 2.294 54.320 52.037 -0.018 0.000 0.614 83 A CB -1.042 17.938 19.000 -0.033 0.000 0.844 83 A HN 0.580 nan 8.150 nan 0.000 0.445 84 N N 0.529 119.232 118.700 0.004 0.000 2.247 84 N HA -0.151 4.587 4.740 -0.003 0.000 0.189 84 N C 1.558 177.061 175.510 -0.011 0.000 1.009 84 N CA 1.668 54.714 53.050 -0.007 0.000 0.872 84 N CB -0.386 38.094 38.487 -0.012 0.000 0.980 84 N HN 0.552 nan 8.380 nan 0.000 0.436 85 A N 0.540 123.355 122.820 -0.008 0.000 1.898 85 A HA -0.101 4.217 4.320 -0.003 0.000 0.214 85 A C 2.091 179.669 177.584 -0.010 0.000 1.183 85 A CA 1.003 53.034 52.037 -0.010 0.000 0.622 85 A CB -0.372 18.623 19.000 -0.008 0.000 0.824 85 A HN 0.272 nan 8.150 nan 0.000 0.444 86 Q N -0.477 119.317 119.800 -0.010 0.000 2.046 86 Q HA -0.058 4.280 4.340 -0.003 0.000 0.200 86 Q C 2.437 178.429 176.000 -0.013 0.000 0.975 86 Q CA 1.191 56.987 55.803 -0.011 0.000 0.836 86 Q CB -0.432 28.299 28.738 -0.012 0.000 0.896 86 Q HN 0.642 nan 8.270 nan 0.000 0.428 87 A N 1.511 124.322 122.820 -0.016 0.000 1.940 87 A HA -0.189 4.130 4.320 -0.003 0.000 0.221 87 A C 1.861 179.436 177.584 -0.015 0.000 1.190 87 A CA 1.748 53.775 52.037 -0.017 0.000 0.647 87 A CB -0.660 18.329 19.000 -0.018 0.000 0.821 87 A HN 0.366 nan 8.150 nan 0.000 0.457 88 A N -0.721 122.091 122.820 -0.014 0.000 3.105 88 A HA 0.483 4.801 4.320 -0.003 0.000 0.272 88 A C 1.200 178.777 177.584 -0.011 0.000 1.466 88 A CA 0.508 52.537 52.037 -0.013 0.000 1.101 88 A CB -1.587 17.404 19.000 -0.014 0.000 1.065 88 A HN 2.010 nan 8.150 nan 0.000 0.643 89 G N -0.352 108.441 108.800 -0.011 0.000 2.363 89 G HA2 0.155 4.114 3.960 -0.003 0.000 0.286 89 G HA3 0.155 4.114 3.960 -0.003 0.000 0.286 89 G C 0.397 175.292 174.900 -0.009 0.000 0.975 89 G CA 0.396 45.490 45.100 -0.010 0.000 1.309 89 G HN 1.551 nan 8.290 nan 0.000 0.491 90 G N -0.772 108.023 108.800 -0.009 0.000 2.605 90 G HA2 0.741 4.699 3.960 -0.003 0.000 0.296 90 G HA3 0.741 4.699 3.960 -0.003 0.000 0.296 90 G C -0.598 174.299 174.900 -0.006 0.000 1.304 90 G CA -1.190 43.905 45.100 -0.008 0.000 0.941 90 G HN 0.677 nan 8.290 nan 0.000 0.475 91 I N 1.103 121.670 120.570 -0.005 0.000 2.362 91 I HA 0.545 4.713 4.170 -0.003 0.000 0.289 91 I C 0.359 176.476 176.117 -0.000 0.000 0.994 91 I CA -0.723 60.576 61.300 -0.002 0.000 1.158 91 I CB 1.966 39.964 38.000 -0.003 0.000 1.315 91 I HN 0.551 nan 8.210 nan 0.000 0.451 92 A N 5.280 128.105 122.820 0.008 0.000 2.317 92 A HA 0.898 5.216 4.320 -0.003 0.000 0.327 92 A C -0.429 177.176 177.584 0.036 0.000 1.178 92 A CA -0.506 51.542 52.037 0.018 0.000 0.817 92 A CB 1.208 20.227 19.000 0.032 0.000 1.189 92 A HN 0.773 nan 8.150 nan 0.000 0.489 93 A N 1.603 124.439 122.820 0.026 0.000 2.318 93 A HA 0.697 5.015 4.320 -0.003 0.000 0.317 93 A C -1.288 176.336 177.584 0.067 0.000 1.159 93 A CA -0.338 51.726 52.037 0.045 0.000 0.799 93 A CB 0.498 19.502 19.000 0.006 0.000 1.194 93 A HN 1.063 nan 8.150 nan 0.000 0.479 94 F N 3.600 123.528 119.950 -0.036 0.000 2.366 94 F HA 0.544 5.069 4.527 -0.004 0.000 0.366 94 F C -0.775 175.009 175.800 -0.026 0.000 1.096 94 F CA -1.229 56.750 58.000 -0.034 0.000 1.060 94 F CB 0.995 39.984 39.000 -0.019 0.000 1.282 94 F HN 0.375 nan 8.300 nan 0.000 0.450 95 I N 4.985 125.573 120.570 0.030 0.000 2.260 95 I HA 0.094 4.262 4.170 -0.003 0.000 0.297 95 I C -0.143 176.062 176.117 0.147 0.000 1.143 95 I CA -0.263 61.082 61.300 0.075 0.000 1.271 95 I CB -0.017 37.964 38.000 -0.031 0.000 1.461 95 I HN 0.407 nan 8.210 nan 0.000 0.530 96 D N 4.975 125.574 120.400 0.330 0.000 2.312 96 D HA 0.524 5.163 4.640 -0.003 0.000 0.252 96 D C 0.520 176.964 176.300 0.240 0.000 1.150 96 D CA -0.096 54.120 54.000 0.360 0.000 0.870 96 D CB 1.203 42.228 40.800 0.375 0.000 1.153 96 D HN 0.554 nan 8.370 nan 0.000 0.457 97 A N 3.943 126.846 122.820 0.138 0.000 2.628 97 A HA 0.145 4.463 4.320 -0.003 0.000 0.267 97 A C 1.246 178.709 177.584 -0.201 0.000 1.159 97 A CA -0.320 51.719 52.037 0.004 0.000 0.972 97 A CB 0.291 19.299 19.000 0.013 0.000 1.211 97 A HN 0.523 nan 8.150 nan 0.000 0.576 98 E N -0.224 119.917 120.200 -0.099 0.000 2.290 98 E HA 0.093 4.441 4.350 -0.003 0.000 0.199 98 E C -0.505 176.032 176.600 -0.104 0.000 0.912 98 E CA 0.564 56.888 56.400 -0.126 0.000 0.924 98 E CB -0.163 29.551 29.700 0.023 0.000 0.901 98 E HN 0.770 nan 8.360 nan 0.000 0.487 99 H N -1.097 118.012 119.070 0.065 0.000 2.880 99 H HA -0.164 4.391 4.556 -0.001 0.000 0.304 99 H C 0.605 175.945 175.328 0.019 0.000 1.259 99 H CA 0.069 56.136 56.048 0.032 0.000 1.153 99 H CB -1.397 28.378 29.762 0.021 0.000 1.395 99 H HN 0.226 nan 8.280 nan 0.000 0.420 100 A N 0.267 123.165 122.820 0.131 0.000 2.259 100 A HA 0.212 4.530 4.320 -0.003 0.000 0.213 100 A C 0.903 178.510 177.584 0.038 0.000 1.209 100 A CA -0.193 51.889 52.037 0.074 0.000 0.910 100 A CB 0.536 19.577 19.000 0.069 0.000 0.946 100 A HN 0.209 nan 8.150 nan 0.000 0.497 101 L N 1.271 122.501 121.223 0.012 0.000 2.559 101 L HA 0.209 4.547 4.340 -0.003 0.000 0.282 101 L C -0.728 176.110 176.870 -0.054 0.000 1.232 101 L CA 0.548 55.346 54.840 -0.070 0.000 0.885 101 L CB 0.077 41.948 42.059 -0.312 0.000 1.131 101 L HN 0.254 nan 8.230 nan 0.000 0.498 102 D N 5.928 126.318 120.400 -0.017 0.000 2.440 102 D HA 0.404 5.042 4.640 -0.003 0.000 0.252 102 D C -2.062 174.250 176.300 0.019 0.000 1.180 102 D CA -1.997 52.008 54.000 0.007 0.000 0.894 102 D CB 1.727 42.547 40.800 0.034 0.000 1.111 102 D HN 0.308 nan 8.370 nan 0.000 0.544 103 P HA -0.148 nan 4.420 nan 0.000 0.216 103 P C 1.169 178.457 177.300 -0.020 0.000 1.150 103 P CA 0.867 63.938 63.100 -0.048 0.000 0.843 103 P CB 0.470 32.134 31.700 -0.060 0.000 0.787 104 E N -1.321 118.884 120.200 0.009 0.000 2.038 104 E HA -0.228 4.121 4.350 -0.003 0.000 0.195 104 E C 2.041 178.668 176.600 0.045 0.000 1.000 104 E CA 1.404 57.816 56.400 0.020 0.000 0.803 104 E CB -1.101 28.619 29.700 0.033 0.000 0.750 104 E HN 0.373 nan 8.360 nan 0.000 0.448 105 Y N 1.129 121.401 120.300 -0.047 0.000 2.242 105 Y HA -0.133 4.415 4.550 -0.002 0.000 0.291 105 Y C 2.166 178.027 175.900 -0.066 0.000 1.137 105 Y CA 1.333 59.404 58.100 -0.047 0.000 1.181 105 Y CB -0.378 38.061 38.460 -0.036 0.000 0.989 105 Y HN 0.009 nan 8.280 nan 0.000 0.527 106 A N 0.850 123.609 122.820 -0.102 0.000 1.858 106 A HA -0.184 4.134 4.320 -0.003 0.000 0.216 106 A C 2.381 179.835 177.584 -0.217 0.000 1.190 106 A CA 2.900 54.818 52.037 -0.197 0.000 0.617 106 A CB -1.431 17.512 19.000 -0.096 0.000 0.827 106 A HN 0.451 nan 8.150 nan 0.000 0.443 107 K N 0.170 120.487 120.400 -0.137 0.000 2.103 107 K HA -0.111 4.207 4.320 -0.003 0.000 0.207 107 K C 1.980 178.496 176.600 -0.141 0.000 1.048 107 K CA 2.047 58.264 56.287 -0.117 0.000 0.930 107 K CB -0.746 31.709 32.500 -0.075 0.000 0.716 107 K HN 0.567 nan 8.250 nan 0.000 0.444 108 K N -0.484 119.820 120.400 -0.160 0.000 2.574 108 K HA 0.148 4.466 4.320 -0.003 0.000 0.193 108 K C 1.620 178.078 176.600 -0.236 0.000 1.035 108 K CA 0.586 56.778 56.287 -0.158 0.000 0.982 108 K CB -0.184 32.246 32.500 -0.115 0.000 0.795 108 K HN 0.372 nan 8.250 nan 0.000 0.491 109 L N -1.918 119.105 121.223 -0.333 0.000 2.515 109 L HA 0.139 4.477 4.340 -0.003 0.000 0.223 109 L C 1.120 177.831 176.870 -0.266 0.000 1.079 109 L CA 0.508 55.102 54.840 -0.411 0.000 0.857 109 L CB 0.800 42.451 42.059 -0.681 0.000 1.050 109 L HN 0.375 nan 8.230 nan 0.000 0.476 110 G N -0.354 108.332 108.800 -0.190 0.000 2.273 110 G HA2 -0.163 3.795 3.960 -0.003 0.000 0.162 110 G HA3 -0.163 3.795 3.960 -0.003 0.000 0.162 110 G C 0.065 174.908 174.900 -0.095 0.000 1.006 110 G CA -0.138 44.894 45.100 -0.114 0.000 0.704 110 G HN -0.015 nan 8.290 nan 0.000 0.487 111 V N 0.673 120.518 119.914 -0.115 0.000 2.775 111 V HA 0.515 4.633 4.120 -0.003 0.000 0.299 111 V C 0.237 176.294 176.094 -0.063 0.000 1.062 111 V CA -0.680 61.573 62.300 -0.079 0.000 1.063 111 V CB 1.756 33.532 31.823 -0.079 0.000 0.994 111 V HN 0.220 nan 8.190 nan 0.000 0.483 112 D N 2.424 122.798 120.400 -0.044 0.000 2.396 112 D HA 0.197 4.836 4.640 -0.003 0.000 0.225 112 D C 1.189 177.467 176.300 -0.037 0.000 1.121 112 D CA 0.247 54.224 54.000 -0.037 0.000 0.853 112 D CB 1.800 42.583 40.800 -0.027 0.000 1.043 112 D HN 0.842 nan 8.370 nan 0.000 0.500 113 T N 0.596 115.123 114.554 -0.046 0.000 2.770 113 T HA -0.125 4.223 4.350 -0.003 0.000 0.258 113 T C 1.322 175.998 174.700 -0.041 0.000 1.039 113 T CA 0.550 62.620 62.100 -0.051 0.000 1.143 113 T CB 0.005 68.837 68.868 -0.061 0.000 0.866 113 T HN 0.193 nan 8.240 nan 0.000 0.428 114 D N 2.547 122.926 120.400 -0.035 0.000 2.157 114 D HA -0.124 4.515 4.640 -0.003 0.000 0.191 114 D C 2.052 178.338 176.300 -0.024 0.000 1.004 114 D CA 2.090 56.073 54.000 -0.029 0.000 0.854 114 D CB -0.468 40.317 40.800 -0.025 0.000 0.936 114 D HN 0.671 nan 8.370 nan 0.000 0.446 115 S N -0.427 115.260 115.700 -0.021 0.000 2.618 115 S HA 0.201 4.669 4.470 -0.003 0.000 0.242 115 S C 0.529 175.124 174.600 -0.009 0.000 0.972 115 S CA -0.512 57.679 58.200 -0.014 0.000 1.004 115 S CB -0.144 63.048 63.200 -0.013 0.000 0.778 115 S HN 0.145 nan 8.310 nan 0.000 0.459 116 L N 2.166 123.381 121.223 -0.013 0.000 2.275 116 L HA 0.506 4.844 4.340 -0.003 0.000 0.288 116 L C -0.780 176.093 176.870 0.005 0.000 1.046 116 L CA -0.973 53.867 54.840 -0.001 0.000 0.805 116 L CB 1.179 43.228 42.059 -0.015 0.000 1.193 116 L HN 0.305 nan 8.230 nan 0.000 0.426 117 L N 6.224 127.463 121.223 0.027 0.000 2.315 117 L HA 0.331 4.670 4.340 -0.003 0.000 0.283 117 L C -0.417 176.489 176.870 0.061 0.000 1.089 117 L CA -0.413 54.445 54.840 0.031 0.000 0.833 117 L CB 1.171 43.246 42.059 0.028 0.000 1.170 117 L HN 0.345 nan 8.230 nan 0.000 0.442 118 V N 2.642 122.578 119.914 0.036 0.000 2.513 118 V HA 0.513 4.631 4.120 -0.003 0.000 0.299 118 V C 0.006 176.132 176.094 0.053 0.000 1.035 118 V CA -0.389 61.943 62.300 0.053 0.000 0.889 118 V CB 1.989 33.797 31.823 -0.025 0.000 0.988 118 V HN 0.803 nan 8.190 nan 0.000 0.440 119 S N 3.670 119.424 115.700 0.089 0.000 2.547 119 S HA 0.506 4.975 4.470 -0.003 0.000 0.281 119 S C -0.934 173.722 174.600 0.093 0.000 1.118 119 S CA -0.667 57.574 58.200 0.067 0.000 0.947 119 S CB 1.804 65.038 63.200 0.057 0.000 1.053 119 S HN 0.747 nan 8.310 nan 0.000 0.482 120 Q N 3.728 123.571 119.800 0.071 0.000 2.721 120 Q HA 0.314 4.652 4.340 -0.003 0.000 0.257 120 Q C -2.475 173.588 176.000 0.105 0.000 1.070 120 Q CA -1.835 54.035 55.803 0.110 0.000 0.910 120 Q CB 0.805 29.569 28.738 0.043 0.000 1.163 120 Q HN 0.487 nan 8.270 nan 0.000 0.501 121 P HA -0.131 nan 4.420 nan 0.000 0.268 121 P C -0.003 177.347 177.300 0.084 0.000 1.189 121 P CA 0.337 63.480 63.100 0.073 0.000 0.771 121 P CB 0.860 32.597 31.700 0.062 0.000 0.822 122 D N -0.937 119.499 120.400 0.060 0.000 2.259 122 D HA -0.009 4.629 4.640 -0.003 0.000 0.216 122 D C 0.936 177.264 176.300 0.046 0.000 0.961 122 D CA 1.244 55.278 54.000 0.057 0.000 0.878 122 D CB -0.060 40.765 40.800 0.041 0.000 1.009 122 D HN 0.492 nan 8.370 nan 0.000 0.490 123 T N -2.807 111.769 114.554 0.037 0.000 2.950 123 T HA 0.528 4.876 4.350 -0.003 0.000 0.288 123 T C 1.319 176.037 174.700 0.031 0.000 1.035 123 T CA -0.360 61.758 62.100 0.030 0.000 1.028 123 T CB 2.033 70.915 68.868 0.023 0.000 1.109 123 T HN -0.058 nan 8.240 nan 0.000 0.514 124 G N 0.017 108.833 108.800 0.026 0.000 2.448 124 G HA2 -0.042 3.916 3.960 -0.003 0.000 0.218 124 G HA3 -0.042 3.916 3.960 -0.003 0.000 0.218 124 G C 1.139 176.057 174.900 0.031 0.000 1.135 124 G CA 0.427 45.545 45.100 0.030 0.000 0.784 124 G HN 0.884 nan 8.290 nan 0.000 0.543 125 E N 0.185 120.400 120.200 0.024 0.000 2.107 125 E HA -0.157 4.191 4.350 -0.003 0.000 0.191 125 E C 2.310 178.923 176.600 0.022 0.000 0.982 125 E CA 0.962 57.375 56.400 0.021 0.000 0.809 125 E CB -0.221 29.488 29.700 0.016 0.000 0.756 125 E HN 0.609 nan 8.360 nan 0.000 0.459 126 Q N 1.391 121.205 119.800 0.024 0.000 2.050 126 Q HA -0.184 4.155 4.340 -0.003 0.000 0.202 126 Q C 2.254 178.270 176.000 0.026 0.000 0.980 126 Q CA 1.641 57.458 55.803 0.024 0.000 0.840 126 Q CB -0.205 28.549 28.738 0.027 0.000 0.898 126 Q HN 0.243 nan 8.270 nan 0.000 0.424 127 A N 1.073 123.913 122.820 0.033 0.000 1.873 127 A HA -0.203 4.115 4.320 -0.003 0.000 0.218 127 A C 2.084 179.684 177.584 0.027 0.000 1.193 127 A CA 1.701 53.758 52.037 0.032 0.000 0.629 127 A CB -0.982 18.042 19.000 0.041 0.000 0.826 127 A HN 0.506 nan 8.150 nan 0.000 0.447 128 L N -0.929 120.317 121.223 0.039 0.000 2.275 128 L HA -0.128 4.211 4.340 -0.003 0.000 0.215 128 L C 2.590 179.474 176.870 0.025 0.000 1.119 128 L CA 0.812 55.678 54.840 0.044 0.000 0.790 128 L CB -0.496 41.595 42.059 0.053 0.000 0.919 128 L HN 0.386 nan 8.230 nan 0.000 0.443 129 E N 0.650 120.861 120.200 0.019 0.000 2.011 129 E HA -0.160 4.188 4.350 -0.003 0.000 0.191 129 E C 2.142 178.748 176.600 0.010 0.000 0.980 129 E CA 1.292 57.699 56.400 0.013 0.000 0.814 129 E CB -0.294 29.414 29.700 0.013 0.000 0.775 129 E HN 0.528 nan 8.360 nan 0.000 0.454 130 I N -0.549 120.027 120.570 0.011 0.000 2.657 130 I HA -0.177 3.991 4.170 -0.003 0.000 0.261 130 I C 1.906 178.023 176.117 0.000 0.000 1.212 130 I CA 1.545 62.849 61.300 0.008 0.000 1.453 130 I CB 0.028 38.035 38.000 0.013 0.000 1.092 130 I HN -0.053 nan 8.210 nan 0.000 0.452 131 A N 0.816 123.633 122.820 -0.005 0.000 1.935 131 A HA -0.168 4.150 4.320 -0.003 0.000 0.214 131 A C 2.206 179.778 177.584 -0.020 0.000 1.178 131 A CA 1.317 53.338 52.037 -0.025 0.000 0.640 131 A CB -0.732 18.241 19.000 -0.045 0.000 0.825 131 A HN 0.648 nan 8.150 nan 0.000 0.447 132 D N -0.363 120.034 120.400 -0.005 0.000 2.097 132 D HA -0.181 4.457 4.640 -0.003 0.000 0.197 132 D C 1.952 178.251 176.300 -0.002 0.000 0.984 132 D CA 1.619 55.618 54.000 -0.001 0.000 0.826 132 D CB -0.226 40.577 40.800 0.005 0.000 0.973 132 D HN 0.395 nan 8.370 nan 0.000 0.460 133 M N -0.090 119.509 119.600 -0.000 0.000 2.082 133 M HA -0.215 4.263 4.480 -0.003 0.000 0.258 133 M C 2.154 178.453 176.300 -0.002 0.000 1.069 133 M CA 1.150 56.451 55.300 0.001 0.000 1.102 133 M CB -0.088 32.514 32.600 0.003 0.000 1.336 133 M HN 0.067 nan 8.290 nan 0.000 0.404 134 L N -0.282 120.938 121.223 -0.005 0.000 2.083 134 L HA -0.143 4.195 4.340 -0.003 0.000 0.209 134 L C 2.222 179.086 176.870 -0.010 0.000 1.083 134 L CA 1.389 56.224 54.840 -0.007 0.000 0.752 134 L CB -0.903 41.149 42.059 -0.011 0.000 0.899 134 L HN 0.180 nan 8.230 nan 0.000 0.433 135 V N -0.546 119.361 119.914 -0.012 0.000 2.283 135 V HA -0.233 3.885 4.120 -0.003 0.000 0.243 135 V C 2.525 178.616 176.094 -0.004 0.000 1.039 135 V CA 1.438 63.731 62.300 -0.011 0.000 1.016 135 V CB -0.521 31.295 31.823 -0.012 0.000 0.650 135 V HN 0.409 nan 8.190 nan 0.000 0.449 136 R N 1.059 121.558 120.500 -0.001 0.000 2.276 136 R HA -0.166 4.172 4.340 -0.003 0.000 0.243 136 R C 2.158 178.458 176.300 0.001 0.000 1.161 136 R CA 1.557 57.658 56.100 0.002 0.000 1.007 136 R CB -0.585 29.717 30.300 0.003 0.000 0.867 136 R HN 0.680 nan 8.270 nan 0.000 0.472 137 S N -0.111 115.589 115.700 -0.001 0.000 2.660 137 S HA 0.034 4.502 4.470 -0.003 0.000 0.223 137 S C 1.267 175.867 174.600 -0.001 0.000 0.963 137 S CA 0.253 58.453 58.200 -0.001 0.000 0.932 137 S CB 0.122 63.321 63.200 -0.001 0.000 0.775 137 S HN 0.458 nan 8.310 nan 0.000 0.531 138 G N 0.617 109.416 108.800 -0.001 0.000 2.441 138 G HA2 -0.136 3.823 3.960 -0.003 0.000 0.298 138 G HA3 -0.136 3.823 3.960 -0.003 0.000 0.298 138 G C 0.654 175.553 174.900 -0.002 0.000 0.949 138 G CA 0.339 45.438 45.100 -0.001 0.000 1.072 138 G HN 1.243 nan 8.290 nan 0.000 0.512 139 A N -0.991 121.827 122.820 -0.004 0.000 2.141 139 A HA 0.615 4.933 4.320 -0.003 0.000 0.201 139 A C 1.086 178.666 177.584 -0.005 0.000 1.344 139 A CA 0.131 52.165 52.037 -0.004 0.000 0.971 139 A CB 0.462 19.460 19.000 -0.003 0.000 1.035 139 A HN 0.496 nan 8.150 nan 0.000 0.480 140 L N 0.869 122.088 121.223 -0.008 0.000 2.371 140 L HA 0.264 4.602 4.340 -0.003 0.000 0.272 140 L C 0.361 177.224 176.870 -0.012 0.000 1.124 140 L CA -0.480 54.353 54.840 -0.010 0.000 0.816 140 L CB 0.994 43.044 42.059 -0.016 0.000 1.129 140 L HN 0.207 nan 8.230 nan 0.000 0.448 141 D N 1.463 121.856 120.400 -0.012 0.000 2.269 141 D HA 0.225 4.863 4.640 -0.003 0.000 0.220 141 D C 0.093 176.382 176.300 -0.018 0.000 0.962 141 D CA 0.835 54.827 54.000 -0.012 0.000 0.884 141 D CB 0.676 41.470 40.800 -0.010 0.000 1.023 141 D HN 0.343 nan 8.370 nan 0.000 0.484 142 I N -0.081 120.475 120.570 -0.023 0.000 2.828 142 I HA 0.473 4.641 4.170 -0.003 0.000 0.302 142 I C -1.873 174.212 176.117 -0.054 0.000 1.101 142 I CA -1.043 60.234 61.300 -0.037 0.000 1.031 142 I CB 2.562 40.543 38.000 -0.031 0.000 1.231 142 I HN -0.186 nan 8.210 nan 0.000 0.427 143 I N 7.117 127.629 120.570 -0.096 0.000 2.610 143 I HA 0.422 4.591 4.170 -0.003 0.000 0.289 143 I C -2.008 173.962 176.117 -0.245 0.000 1.163 143 I CA -0.529 60.686 61.300 -0.142 0.000 1.044 143 I CB 1.884 39.803 38.000 -0.136 0.000 1.251 143 I HN 0.393 nan 8.210 nan 0.000 0.424 144 V N 8.491 128.212 119.914 -0.321 0.000 2.495 144 V HA 0.593 4.711 4.120 -0.003 0.000 0.298 144 V C -0.629 175.098 176.094 -0.611 0.000 1.031 144 V CA -0.385 61.634 62.300 -0.470 0.000 0.871 144 V CB 1.906 33.432 31.823 -0.496 0.000 0.988 144 V HN 0.586 nan 8.190 nan 0.000 0.432 145 I N 6.112 126.352 120.570 -0.550 0.000 2.371 145 I HA 0.347 4.515 4.170 -0.003 0.000 0.282 145 I C -0.143 175.807 176.117 -0.278 0.000 1.031 145 I CA -0.450 60.597 61.300 -0.422 0.000 1.180 145 I CB 1.152 38.872 38.000 -0.467 0.000 1.336 145 I HN 0.569 nan 8.210 nan 0.000 0.467 146 D N 4.395 124.624 120.400 -0.285 0.000 2.414 146 D HA -0.021 4.617 4.640 -0.003 0.000 0.242 146 D C 0.464 176.767 176.300 0.004 0.000 1.129 146 D CA 0.935 54.883 54.000 -0.086 0.000 0.885 146 D CB 0.941 41.797 40.800 0.093 0.000 1.198 146 D HN 0.560 nan 8.370 nan 0.000 0.437 147 S N 2.347 118.070 115.700 0.038 0.000 3.530 147 S HA -0.150 4.318 4.470 -0.003 0.000 0.472 147 S C 1.331 175.973 174.600 0.070 0.000 0.818 147 S CA 0.196 58.427 58.200 0.052 0.000 1.367 147 S CB -1.018 62.199 63.200 0.029 0.000 0.912 147 S HN 0.378 nan 8.310 nan 0.000 0.672 148 V N 3.528 123.504 119.914 0.103 0.000 2.317 148 V HA -0.331 3.787 4.120 -0.003 0.000 0.251 148 V C 2.731 178.853 176.094 0.046 0.000 1.065 148 V CA 2.777 65.136 62.300 0.098 0.000 1.049 148 V CB -1.163 30.697 31.823 0.062 0.000 0.651 148 V HN 1.097 nan 8.190 nan 0.000 0.450 149 A N -0.663 122.175 122.820 0.030 0.000 2.172 149 A HA 0.079 4.397 4.320 -0.003 0.000 0.216 149 A C 2.276 179.864 177.584 0.007 0.000 1.154 149 A CA 1.610 53.654 52.037 0.012 0.000 0.701 149 A CB -0.447 18.557 19.000 0.007 0.000 0.789 149 A HN 0.592 nan 8.150 nan 0.000 0.465 150 A N -0.313 122.513 122.820 0.010 0.000 2.021 150 A HA 0.268 4.586 4.320 -0.003 0.000 0.216 150 A C 1.143 178.730 177.584 0.005 0.000 1.163 150 A CA 0.126 52.158 52.037 -0.007 0.000 0.676 150 A CB -0.357 18.630 19.000 -0.021 0.000 0.818 150 A HN 0.411 nan 8.150 nan 0.000 0.453 151 L N 2.380 123.618 121.223 0.025 0.000 2.450 151 L HA 0.095 4.433 4.340 -0.003 0.000 0.256 151 L C 0.284 177.166 176.870 0.019 0.000 1.374 151 L CA -0.530 54.329 54.840 0.032 0.000 1.210 151 L CB -0.955 41.137 42.059 0.054 0.000 1.394 151 L HN 0.315 nan 8.230 nan 0.000 0.438 152 V N 0.656 120.577 119.914 0.012 0.000 2.607 152 V HA 0.506 4.624 4.120 -0.003 0.000 0.289 152 V C -2.137 173.964 176.094 0.012 0.000 1.053 152 V CA -2.144 60.161 62.300 0.009 0.000 0.996 152 V CB 0.890 32.716 31.823 0.005 0.000 0.995 152 V HN 0.258 nan 8.190 nan 0.000 0.476 153 P HA 0.108 nan 4.420 nan 0.000 0.269 153 P C 0.762 178.069 177.300 0.011 0.000 1.211 153 P CA 0.037 63.143 63.100 0.010 0.000 0.781 153 P CB 0.382 32.087 31.700 0.007 0.000 0.877 154 R N 2.076 122.583 120.500 0.012 0.000 2.094 154 R HA -0.163 4.175 4.340 -0.003 0.000 0.239 154 R C 0.953 177.260 176.300 0.011 0.000 1.137 154 R CA 1.789 57.897 56.100 0.012 0.000 0.943 154 R CB -0.772 29.535 30.300 0.011 0.000 0.850 154 R HN 0.602 nan 8.270 nan 0.000 0.433 155 A N 0.085 122.911 122.820 0.009 0.000 2.256 155 A HA 0.038 4.356 4.320 -0.003 0.000 0.276 155 A C 0.676 178.264 177.584 0.007 0.000 1.259 155 A CA 0.515 52.556 52.037 0.008 0.000 0.813 155 A CB 0.006 19.010 19.000 0.006 0.000 1.200 155 A HN 0.615 nan 8.150 nan 0.000 0.506 156 E N -2.825 117.379 120.200 0.006 0.000 4.005 156 E HA -0.207 4.141 4.350 -0.003 0.000 0.349 156 E C 0.285 176.889 176.600 0.007 0.000 0.635 156 E CA 1.541 57.945 56.400 0.005 0.000 1.238 156 E CB -1.068 28.635 29.700 0.005 0.000 1.698 156 E HN 0.588 nan 8.360 nan 0.000 0.418 157 I N -0.082 120.493 120.570 0.008 0.000 3.936 157 I HA 0.312 4.480 4.170 -0.003 0.000 0.330 157 I C 0.412 176.535 176.117 0.010 0.000 1.509 157 I CA 0.780 62.086 61.300 0.010 0.000 1.126 157 I CB 0.840 38.847 38.000 0.013 0.000 1.115 157 I HN 0.279 nan 8.210 nan 0.000 0.424 158 E N 0.594 120.798 120.200 0.008 0.000 2.421 158 E HA 0.554 4.902 4.350 -0.003 0.000 0.276 158 E C -0.006 176.598 176.600 0.006 0.000 1.154 158 E CA -0.343 56.061 56.400 0.007 0.000 0.883 158 E CB -0.343 29.362 29.700 0.008 0.000 1.429 158 E HN 0.143 nan 8.360 nan 0.000 0.436 166 V N 0.270 120.184 119.914 0.002 0.000 1.973 166 V HA 0.657 4.775 4.120 -0.003 0.000 0.255 166 V C 1.163 177.259 176.094 0.003 0.000 1.605 166 V CA 0.832 63.133 62.300 0.002 0.000 1.542 166 V CB -1.241 30.584 31.823 0.002 0.000 1.504 166 V HN 2.472 nan 8.190 nan 0.000 0.505 167 G N 0.544 109.346 108.800 0.003 0.000 2.390 167 G HA2 0.455 4.413 3.960 -0.003 0.000 0.202 167 G HA3 0.455 4.413 3.960 -0.003 0.000 0.202 167 G C -0.567 174.335 174.900 0.004 0.000 1.210 167 G CA -0.151 44.952 45.100 0.004 0.000 1.271 167 G HN 2.050 nan 8.290 nan 0.000 0.543 168 L N -1.380 119.845 121.223 0.004 0.000 2.948 168 L HA 0.874 5.212 4.340 -0.003 0.000 0.248 168 L C 0.525 177.397 176.870 0.004 0.000 0.977 168 L CA 1.035 55.878 54.840 0.004 0.000 1.002 168 L CB 0.740 42.803 42.059 0.006 0.000 1.519 168 L HN 1.604 nan 8.230 nan 0.000 0.422 169 Q N 1.161 120.962 119.800 0.002 0.000 2.471 169 Q HA 0.327 4.665 4.340 -0.003 0.000 0.241 169 Q C 1.805 177.804 176.000 -0.001 0.000 0.886 169 Q CA 1.472 57.276 55.803 0.001 0.000 0.953 169 Q CB 0.761 29.499 28.738 -0.001 0.000 1.108 169 Q HN 2.026 nan 8.270 nan 0.000 0.575 170 A N 0.826 123.646 122.820 0.000 0.000 2.245 170 A HA -0.176 4.142 4.320 -0.003 0.000 0.217 170 A C 2.135 179.725 177.584 0.011 0.000 1.171 170 A CA 1.682 53.721 52.037 0.004 0.000 0.688 170 A CB -0.780 18.227 19.000 0.012 0.000 0.781 170 A HN 0.511 nan 8.150 nan 0.000 0.479 171 R N -0.807 119.699 120.500 0.009 0.000 2.090 171 R HA 0.292 4.630 4.340 -0.003 0.000 0.219 171 R C 2.035 178.336 176.300 0.002 0.000 1.100 171 R CA 1.216 57.322 56.100 0.011 0.000 0.991 171 R CB -1.301 29.005 30.300 0.010 0.000 0.893 171 R HN 0.512 nan 8.270 nan 0.000 0.443 172 L N 0.122 121.344 121.223 -0.001 0.000 2.012 172 L HA -0.133 4.206 4.340 -0.003 0.000 0.210 172 L C 2.477 179.335 176.870 -0.019 0.000 1.073 172 L CA 1.959 56.796 54.840 -0.005 0.000 0.748 172 L CB -0.247 41.813 42.059 0.001 0.000 0.891 172 L HN 0.306 nan 8.230 nan 0.000 0.431 173 M N -1.223 118.360 119.600 -0.029 0.000 2.059 173 M HA -0.189 4.289 4.480 -0.003 0.000 0.259 173 M C 2.453 178.695 176.300 -0.097 0.000 1.072 173 M CA 1.790 57.049 55.300 -0.070 0.000 1.117 173 M CB -1.428 31.122 32.600 -0.083 0.000 1.320 173 M HN 0.268 nan 8.290 nan 0.000 0.408 174 S N 0.619 116.294 115.700 -0.042 0.000 2.427 174 S HA -0.261 4.208 4.470 -0.003 0.000 0.231 174 S C 1.815 176.365 174.600 -0.083 0.000 1.045 174 S CA 1.814 60.005 58.200 -0.016 0.000 1.154 174 S CB -0.565 62.674 63.200 0.065 0.000 1.093 174 S HN 0.492 nan 8.310 nan 0.000 0.422 175 Q N 0.805 120.584 119.800 -0.035 0.000 2.047 175 Q HA -0.257 4.081 4.340 -0.003 0.000 0.211 175 Q C 2.516 178.473 176.000 -0.071 0.000 1.005 175 Q CA 1.685 57.467 55.803 -0.034 0.000 0.866 175 Q CB -0.603 28.127 28.738 -0.012 0.000 0.938 175 Q HN 0.612 nan 8.270 nan 0.000 0.414 176 A N 1.351 124.130 122.820 -0.068 0.000 1.884 176 A HA -0.225 4.093 4.320 -0.003 0.000 0.219 176 A C 2.137 179.648 177.584 -0.122 0.000 1.197 176 A CA 1.622 53.622 52.037 -0.061 0.000 0.637 176 A CB -0.773 18.214 19.000 -0.023 0.000 0.827 176 A HN 0.285 nan 8.150 nan 0.000 0.450 177 L N -0.608 120.458 121.223 -0.262 0.000 2.012 177 L HA -0.181 4.157 4.340 -0.003 0.000 0.210 177 L C 2.685 179.267 176.870 -0.481 0.000 1.073 177 L CA 2.194 56.743 54.840 -0.485 0.000 0.748 177 L CB -1.382 40.067 42.059 -1.016 0.000 0.891 177 L HN 0.564 nan 8.230 nan 0.000 0.431 178 R N 0.865 121.120 120.500 -0.410 0.000 2.096 178 R HA -0.241 4.097 4.340 -0.003 0.000 0.240 178 R C 2.404 178.682 176.300 -0.037 0.000 1.139 178 R CA 2.556 58.590 56.100 -0.109 0.000 0.952 178 R CB -0.016 30.290 30.300 0.011 0.000 0.854 178 R HN 0.374 nan 8.270 nan 0.000 0.436 179 K N 0.768 121.140 120.400 -0.047 0.000 2.025 179 K HA -0.080 4.238 4.320 -0.003 0.000 0.207 179 K C 2.019 178.613 176.600 -0.010 0.000 1.049 179 K CA 1.534 57.812 56.287 -0.015 0.000 0.933 179 K CB -0.749 31.743 32.500 -0.012 0.000 0.714 179 K HN 0.403 nan 8.250 nan 0.000 0.438 180 M N 0.807 120.391 119.600 -0.026 0.000 2.254 180 M HA -0.118 4.360 4.480 -0.003 0.000 0.265 180 M C 2.162 178.470 176.300 0.014 0.000 1.066 180 M CA 1.752 57.050 55.300 -0.002 0.000 1.123 180 M CB -0.116 32.491 32.600 0.011 0.000 1.388 180 M HN 0.428 nan 8.290 nan 0.000 0.425 181 T N 0.445 115.002 114.554 0.005 0.000 2.665 181 T HA -0.145 4.204 4.350 -0.003 0.000 0.268 181 T C 1.569 176.310 174.700 0.069 0.000 1.035 181 T CA 1.661 63.800 62.100 0.064 0.000 1.151 181 T CB -0.952 68.001 68.868 0.141 0.000 0.862 181 T HN 0.689 nan 8.240 nan 0.000 0.438 182 G N 1.357 110.192 108.800 0.059 0.000 2.587 182 G HA2 -0.129 3.829 3.960 -0.003 0.000 0.217 182 G HA3 -0.129 3.829 3.960 -0.003 0.000 0.217 182 G C 1.822 176.745 174.900 0.038 0.000 1.240 182 G CA 1.413 46.543 45.100 0.050 0.000 0.794 182 G HN 0.598 nan 8.290 nan 0.000 0.580 183 A N 1.114 123.951 122.820 0.028 0.000 1.873 183 A HA -0.188 4.131 4.320 -0.003 0.000 0.219 183 A C 2.422 180.019 177.584 0.021 0.000 1.269 183 A CA 3.123 55.173 52.037 0.021 0.000 0.671 183 A CB -0.990 18.018 19.000 0.015 0.000 0.842 183 A HN 0.991 nan 8.150 nan 0.000 0.460 184 L N -0.861 120.376 121.223 0.024 0.000 2.353 184 L HA 0.048 4.386 4.340 -0.003 0.000 0.220 184 L C 2.180 179.066 176.870 0.026 0.000 1.133 184 L CA 2.154 57.006 54.840 0.021 0.000 0.798 184 L CB -2.298 39.774 42.059 0.023 0.000 0.922 184 L HN 0.461 nan 8.230 nan 0.000 0.445 185 N N 1.986 120.707 118.700 0.034 0.000 2.216 185 N HA -0.149 4.589 4.740 -0.003 0.000 0.183 185 N C 1.335 176.860 175.510 0.026 0.000 1.017 185 N CA 1.173 54.244 53.050 0.036 0.000 0.861 185 N CB -1.047 37.468 38.487 0.046 0.000 0.986 185 N HN 0.811 nan 8.380 nan 0.000 0.428 186 N N -0.883 117.830 118.700 0.022 0.000 2.538 186 N HA 0.207 4.945 4.740 -0.003 0.000 0.291 186 N C 0.106 175.623 175.510 0.012 0.000 1.323 186 N CA 0.306 53.365 53.050 0.016 0.000 0.934 186 N CB 0.798 39.294 38.487 0.016 0.000 1.255 186 N HN 0.339 nan 8.380 nan 0.000 0.509 187 S N -3.115 112.591 115.700 0.011 0.000 2.733 187 S HA 0.325 4.794 4.470 -0.003 0.000 0.270 187 S C 1.275 175.878 174.600 0.004 0.000 1.062 187 S CA -0.031 58.173 58.200 0.006 0.000 1.256 187 S CB -0.333 62.871 63.200 0.005 0.000 1.187 187 S HN 0.535 nan 8.310 nan 0.000 0.666 188 G N 1.639 110.443 108.800 0.007 0.000 2.249 188 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.273 188 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.273 188 G C -0.037 174.863 174.900 0.001 0.000 1.036 188 G CA 0.516 45.619 45.100 0.005 0.000 0.824 188 G HN 0.697 nan 8.290 nan 0.000 0.504 189 T N 0.683 115.238 114.554 0.001 0.000 2.756 189 T HA 0.520 4.869 4.350 -0.003 0.000 0.290 189 T C 0.442 175.138 174.700 -0.006 0.000 0.985 189 T CA 0.378 62.474 62.100 -0.007 0.000 0.955 189 T CB 1.739 70.600 68.868 -0.012 0.000 0.930 189 T HN 0.374 nan 8.240 nan 0.000 0.451 190 T N 2.453 117.000 114.554 -0.012 0.000 2.907 190 T HA 0.543 4.892 4.350 -0.003 0.000 0.298 190 T C -0.150 174.530 174.700 -0.033 0.000 1.017 190 T CA -0.600 61.495 62.100 -0.010 0.000 1.118 190 T CB 0.139 69.000 68.868 -0.011 0.000 0.948 190 T HN 0.702 nan 8.240 nan 0.000 0.531 191 A N 6.014 128.821 122.820 -0.023 0.000 2.310 191 A HA 0.636 4.954 4.320 -0.003 0.000 0.304 191 A C -0.233 177.305 177.584 -0.076 0.000 1.231 191 A CA -0.695 51.289 52.037 -0.088 0.000 0.799 191 A CB 0.332 19.293 19.000 -0.065 0.000 1.162 191 A HN 0.874 nan 8.150 nan 0.000 0.486 192 I N 2.551 123.027 120.570 -0.157 0.000 2.304 192 I HA 0.247 4.415 4.170 -0.003 0.000 0.291 192 I C -1.007 174.995 176.117 -0.191 0.000 1.018 192 I CA -0.111 61.129 61.300 -0.100 0.000 1.260 192 I CB 0.746 38.687 38.000 -0.098 0.000 1.390 192 I HN 0.559 nan 8.210 nan 0.000 0.475 193 F N 6.929 126.854 119.950 -0.042 0.000 2.334 193 F HA 0.364 4.889 4.527 -0.003 0.000 0.367 193 F C 0.402 176.189 175.800 -0.021 0.000 1.115 193 F CA -0.676 57.301 58.000 -0.038 0.000 1.116 193 F CB 0.698 39.692 39.000 -0.010 0.000 1.230 193 F HN 0.202 nan 8.300 nan 0.000 0.484 194 I N 3.086 123.713 120.570 0.095 0.000 2.556 194 I HA 0.004 4.172 4.170 -0.003 0.000 0.284 194 I C 0.209 176.401 176.117 0.126 0.000 1.114 194 I CA 0.207 61.559 61.300 0.087 0.000 1.418 194 I CB 0.465 38.487 38.000 0.037 0.000 1.394 194 I HN 0.636 nan 8.210 nan 0.000 0.552 195 N N 5.906 124.687 118.700 0.135 0.000 2.804 195 N HA 0.200 4.939 4.740 -0.003 0.000 0.251 195 N C -0.815 174.762 175.510 0.113 0.000 1.250 195 N CA -0.440 52.684 53.050 0.123 0.000 0.820 195 N CB 0.623 39.196 38.487 0.144 0.000 1.156 195 N HN 0.546 nan 8.380 nan 0.000 0.512 196 Q N 2.162 122.011 119.800 0.081 0.000 2.323 196 Q HA 0.547 4.886 4.340 -0.003 0.000 0.257 196 Q C -0.102 175.923 176.000 0.042 0.000 1.022 196 Q CA -0.079 55.764 55.803 0.067 0.000 0.919 196 Q CB 1.093 29.863 28.738 0.053 0.000 1.220 196 Q HN 0.445 nan 8.270 nan 0.000 0.427 197 L N -1.119 120.128 121.223 0.039 0.000 3.207 197 L HA 0.880 5.218 4.340 -0.003 0.000 0.286 197 L C -1.189 175.682 176.870 0.001 0.000 0.968 197 L CA -0.586 54.259 54.840 0.009 0.000 1.023 197 L CB 0.588 42.640 42.059 -0.012 0.000 1.564 197 L HN 0.701 nan 8.230 nan 0.000 0.384 213 G N -0.624 108.161 108.800 -0.025 0.000 2.985 213 G HA2 0.397 4.355 3.960 -0.003 0.000 0.209 213 G HA3 0.397 4.355 3.960 -0.003 0.000 0.209 213 G C 1.212 176.093 174.900 -0.032 0.000 1.165 213 G CA 0.360 45.447 45.100 -0.021 0.000 0.776 213 G HN 1.263 nan 8.290 nan 0.000 0.541 214 G N 0.303 109.073 108.800 -0.050 0.000 2.807 214 G HA2 0.200 4.158 3.960 -0.003 0.000 0.207 214 G HA3 0.200 4.158 3.960 -0.003 0.000 0.207 214 G C 1.447 176.320 174.900 -0.045 0.000 1.151 214 G CA 0.953 46.011 45.100 -0.069 0.000 0.800 214 G HN 0.627 nan 8.290 nan 0.000 0.523 215 K N -0.188 120.206 120.400 -0.010 0.000 2.633 215 K HA 0.518 4.836 4.320 -0.003 0.000 0.193 215 K C 1.872 178.549 176.600 0.129 0.000 1.033 215 K CA 1.491 57.799 56.287 0.035 0.000 0.980 215 K CB -0.382 32.149 32.500 0.051 0.000 0.800 215 K HN 0.551 nan 8.250 nan 0.000 0.493 216 A N -0.773 122.117 122.820 0.117 0.000 1.917 216 A HA 0.340 4.659 4.320 -0.003 0.000 0.200 216 A C 1.898 179.637 177.584 0.259 0.000 1.671 216 A CA 0.544 52.738 52.037 0.261 0.000 1.034 216 A CB -0.056 19.096 19.000 0.254 0.000 1.057 216 A HN 0.364 nan 8.150 nan 0.000 0.507 217 L N 1.066 122.336 121.223 0.078 0.000 2.197 217 L HA -0.160 4.178 4.340 -0.003 0.000 0.215 217 L C 2.132 179.001 176.870 -0.002 0.000 1.095 217 L CA 2.531 57.364 54.840 -0.011 0.000 0.764 217 L CB -0.417 41.517 42.059 -0.207 0.000 0.897 217 L HN 0.501 nan 8.230 nan 0.000 0.436 218 K N -1.696 118.651 120.400 -0.090 0.000 2.211 218 K HA -0.171 4.147 4.320 -0.003 0.000 0.203 218 K C 1.674 178.053 176.600 -0.369 0.000 1.050 218 K CA 1.517 57.647 56.287 -0.262 0.000 0.945 218 K CB -0.139 32.089 32.500 -0.453 0.000 0.732 218 K HN 0.348 nan 8.250 nan 0.000 0.451 219 F N -1.043 118.888 119.950 -0.032 0.000 2.582 219 F HA 0.109 4.634 4.527 -0.004 0.000 0.290 219 F C 1.523 177.207 175.800 -0.193 0.000 1.115 219 F CA 0.129 58.054 58.000 -0.126 0.000 1.445 219 F CB -0.170 38.711 39.000 -0.197 0.000 1.126 219 F HN -0.059 nan 8.300 nan 0.000 0.574 220 Y N 0.599 120.973 120.300 0.124 0.000 2.243 220 Y HA 0.232 4.780 4.550 -0.004 0.000 0.293 220 Y C 1.823 177.751 175.900 0.045 0.000 1.124 220 Y CA 0.122 58.263 58.100 0.069 0.000 1.159 220 Y CB -0.936 37.537 38.460 0.022 0.000 1.008 220 Y HN -0.131 nan 8.280 nan 0.000 0.527 221 A N -0.177 122.739 122.820 0.160 0.000 2.531 221 A HA 0.111 4.429 4.320 -0.003 0.000 0.236 221 A C 1.241 178.866 177.584 0.068 0.000 1.062 221 A CA 0.727 52.826 52.037 0.105 0.000 0.760 221 A CB 0.007 19.047 19.000 0.067 0.000 0.995 221 A HN 0.365 nan 8.150 nan 0.000 0.501 222 S N -0.023 115.714 115.700 0.062 0.000 2.511 222 S HA 0.276 4.744 4.470 -0.003 0.000 0.214 222 S C 0.043 174.648 174.600 0.008 0.000 0.997 222 S CA 0.219 58.440 58.200 0.035 0.000 0.908 222 S CB 0.247 63.472 63.200 0.042 0.000 0.803 222 S HN 0.558 nan 8.310 nan 0.000 0.504 223 V N 1.916 121.838 119.914 0.013 0.000 2.711 223 V HA 0.443 4.561 4.120 -0.003 0.000 0.304 223 V C -0.910 175.181 176.094 -0.005 0.000 1.097 223 V CA -0.695 61.598 62.300 -0.011 0.000 0.906 223 V CB 2.095 33.912 31.823 -0.010 0.000 1.015 223 V HN 0.097 nan 8.190 nan 0.000 0.427 224 R N 3.889 124.372 120.500 -0.028 0.000 2.409 224 R HA 0.688 5.026 4.340 -0.003 0.000 0.313 224 R C -1.521 174.704 176.300 -0.125 0.000 0.953 224 R CA -0.716 55.365 56.100 -0.032 0.000 0.849 224 R CB 1.775 32.092 30.300 0.029 0.000 1.171 224 R HN 0.456 nan 8.270 nan 0.000 0.458 225 L N 2.215 123.322 121.223 -0.193 0.000 2.309 225 L HA 0.300 4.638 4.340 -0.003 0.000 0.282 225 L C -0.098 176.408 176.870 -0.607 0.000 1.036 225 L CA -0.037 54.644 54.840 -0.265 0.000 0.806 225 L CB 1.377 43.356 42.059 -0.133 0.000 1.220 225 L HN 0.473 nan 8.230 nan 0.000 0.429 226 D N 2.939 123.032 120.400 -0.511 0.000 2.464 226 D HA 0.245 4.884 4.640 -0.003 0.000 0.243 226 D C -1.226 174.944 176.300 -0.218 0.000 1.104 226 D CA -0.267 53.371 54.000 -0.603 0.000 0.883 226 D CB 1.189 41.793 40.800 -0.326 0.000 1.050 226 D HN 0.139 nan 8.370 nan 0.000 0.524 227 V N 4.959 124.782 119.914 -0.151 0.000 2.407 227 V HA 0.495 4.614 4.120 -0.003 0.000 0.278 227 V C 0.576 176.663 176.094 -0.012 0.000 1.037 227 V CA -0.448 61.822 62.300 -0.050 0.000 0.900 227 V CB 1.314 33.137 31.823 -0.000 0.000 0.983 227 V HN 0.364 nan 8.190 nan 0.000 0.459 228 R N 3.119 123.600 120.500 -0.032 0.000 2.604 228 R HA 0.419 4.757 4.340 -0.003 0.000 0.281 228 R C -0.451 175.819 176.300 -0.051 0.000 1.020 228 R CA -0.981 55.109 56.100 -0.017 0.000 0.899 228 R CB 2.541 32.842 30.300 0.001 0.000 1.205 228 R HN 0.634 nan 8.270 nan 0.000 0.450 229 R N 4.072 124.550 120.500 -0.036 0.000 2.609 229 R HA 0.057 4.395 4.340 -0.003 0.000 0.271 229 R C 1.338 177.609 176.300 -0.048 0.000 1.403 229 R CA 0.041 56.112 56.100 -0.049 0.000 1.138 229 R CB -0.271 30.013 30.300 -0.027 0.000 1.142 229 R HN 0.730 nan 8.270 nan 0.000 0.559 230 I N 2.232 122.760 120.570 -0.070 0.000 2.087 230 I HA -0.279 3.889 4.170 -0.003 0.000 0.240 230 I C 0.573 176.667 176.117 -0.039 0.000 1.054 230 I CA 2.406 63.673 61.300 -0.055 0.000 1.311 230 I CB 0.064 38.021 38.000 -0.071 0.000 1.024 230 I HN 0.728 nan 8.210 nan 0.000 0.402 231 E N -0.801 119.373 120.200 -0.042 0.000 2.388 231 E HA 0.425 4.773 4.350 -0.003 0.000 0.281 231 E C -0.380 176.205 176.600 -0.024 0.000 1.046 231 E CA -0.170 56.214 56.400 -0.027 0.000 0.825 231 E CB 0.425 30.113 29.700 -0.020 0.000 1.243 231 E HN 0.208 nan 8.360 nan 0.000 0.438 232 T N 1.397 115.942 114.554 -0.015 0.000 2.898 232 T HA 0.494 4.842 4.350 -0.003 0.000 0.301 232 T C 0.574 175.270 174.700 -0.007 0.000 1.049 232 T CA -0.284 61.811 62.100 -0.010 0.000 1.095 232 T CB 0.058 68.923 68.868 -0.006 0.000 0.976 232 T HN 0.445 nan 8.240 nan 0.000 0.539 233 L N 2.830 124.051 121.223 -0.003 0.000 2.272 233 L HA 0.318 4.656 4.340 -0.003 0.000 0.284 233 L C 1.816 178.686 176.870 0.001 0.000 1.045 233 L CA -0.782 54.058 54.840 -0.001 0.000 0.842 233 L CB 0.279 42.339 42.059 0.002 0.000 1.224 233 L HN 0.952 nan 8.230 nan 0.000 0.430 234 K N 2.436 122.837 120.400 0.002 0.000 2.013 234 K HA -0.295 4.023 4.320 -0.003 0.000 0.225 234 K C 1.493 178.094 176.600 0.002 0.000 1.056 234 K CA 3.618 59.907 56.287 0.003 0.000 0.971 234 K CB -1.584 30.919 32.500 0.006 0.000 0.731 234 K HN 0.908 nan 8.250 nan 0.000 0.450 235 D N -3.286 117.114 120.400 0.000 0.000 3.737 235 D HA -0.064 4.575 4.640 -0.003 0.000 0.202 235 D C 2.057 178.356 176.300 -0.002 0.000 1.425 235 D CA 3.914 57.912 54.000 -0.003 0.000 2.310 235 D CB -1.671 39.127 40.800 -0.003 0.000 1.268 235 D HN 1.940 nan 8.370 nan 0.000 0.410 236 G N -3.364 105.437 108.800 0.001 0.000 2.680 236 G HA2 0.508 4.466 3.960 -0.003 0.000 0.092 236 G HA3 0.508 4.466 3.960 -0.003 0.000 0.092 236 G C 1.340 176.242 174.900 0.004 0.000 1.097 236 G CA 1.955 47.057 45.100 0.003 0.000 1.368 236 G HN 1.530 nan 8.290 nan 0.000 0.619 237 T N -0.974 113.582 114.554 0.003 0.000 2.588 237 T HA 0.305 4.653 4.350 -0.003 0.000 0.261 237 T C 1.375 176.077 174.700 0.003 0.000 1.069 237 T CA 2.582 64.684 62.100 0.003 0.000 1.172 237 T CB -1.280 67.590 68.868 0.003 0.000 0.863 237 T HN 1.034 nan 8.240 nan 0.000 0.408 238 D N 1.186 121.587 120.400 0.002 0.000 2.541 238 D HA 0.813 5.452 4.640 -0.003 0.000 0.276 238 D C 0.114 176.415 176.300 0.002 0.000 1.190 238 D CA -0.420 53.581 54.000 0.002 0.000 1.095 238 D CB 0.482 41.283 40.800 0.001 0.000 1.173 238 D HN 0.872 nan 8.370 nan 0.000 0.604 239 A N -2.192 120.629 122.820 0.002 0.000 2.437 239 A HA 0.728 5.046 4.320 -0.003 0.000 0.292 239 A C 0.643 178.229 177.584 0.004 0.000 1.173 239 A CA 0.067 52.106 52.037 0.002 0.000 0.785 239 A CB 1.476 20.477 19.000 0.002 0.000 1.351 239 A HN 0.845 nan 8.150 nan 0.000 0.431 240 V N -0.437 119.482 119.914 0.007 0.000 3.355 240 V HA 0.458 4.576 4.120 -0.003 0.000 0.210 240 V C 1.427 177.533 176.094 0.019 0.000 1.157 240 V CA 0.870 63.178 62.300 0.013 0.000 1.336 240 V CB -0.872 30.961 31.823 0.016 0.000 1.317 240 V HN 1.093 nan 8.190 nan 0.000 0.503 241 G N -0.219 108.596 108.800 0.026 0.000 2.971 241 G HA2 0.571 4.529 3.960 -0.003 0.000 0.235 241 G HA3 0.571 4.529 3.960 -0.003 0.000 0.235 241 G C -1.326 173.587 174.900 0.021 0.000 1.351 241 G CA -0.595 44.526 45.100 0.035 0.000 1.039 241 G HN 0.495 nan 8.290 nan 0.000 0.563 242 N N -1.478 117.236 118.700 0.023 0.000 2.545 242 N HA 0.592 5.330 4.740 -0.003 0.000 0.289 242 N C -0.819 174.679 175.510 -0.021 0.000 1.279 242 N CA -0.855 52.194 53.050 -0.002 0.000 0.824 242 N CB 1.798 40.279 38.487 -0.010 0.000 1.395 242 N HN 0.493 nan 8.380 nan 0.000 0.526 243 R N -0.121 120.346 120.500 -0.055 0.000 2.295 243 R HA 0.534 4.873 4.340 -0.003 0.000 0.324 243 R C -1.095 175.097 176.300 -0.180 0.000 0.968 243 R CA -0.192 55.844 56.100 -0.107 0.000 0.837 243 R CB 0.521 30.775 30.300 -0.075 0.000 1.133 243 R HN 0.556 nan 8.270 nan 0.000 0.450 244 T N 3.975 118.312 114.554 -0.362 0.000 2.888 244 T HA 0.407 4.755 4.350 -0.003 0.000 0.284 244 T C -0.833 173.558 174.700 -0.514 0.000 1.017 244 T CA -0.668 61.167 62.100 -0.441 0.000 1.022 244 T CB 1.205 69.733 68.868 -0.568 0.000 1.013 244 T HN 0.493 nan 8.240 nan 0.000 0.465 245 R N 1.925 122.245 120.500 -0.300 0.000 2.494 245 R HA 0.685 5.023 4.340 -0.003 0.000 0.305 245 R C -1.807 174.407 176.300 -0.144 0.000 0.959 245 R CA -0.533 55.441 56.100 -0.210 0.000 0.864 245 R CB 1.067 31.300 30.300 -0.112 0.000 1.159 245 R HN 0.434 nan 8.270 nan 0.000 0.446 246 V N 4.739 124.600 119.914 -0.088 0.000 2.444 246 V HA 0.346 4.464 4.120 -0.003 0.000 0.294 246 V C -0.493 175.592 176.094 -0.015 0.000 1.022 246 V CA -0.744 61.539 62.300 -0.028 0.000 0.850 246 V CB 1.647 33.511 31.823 0.067 0.000 0.992 246 V HN 0.694 nan 8.190 nan 0.000 0.426 247 K N 3.982 124.364 120.400 -0.031 0.000 2.449 247 K HA 0.478 4.796 4.320 -0.003 0.000 0.257 247 K C -0.603 175.986 176.600 -0.018 0.000 0.989 247 K CA -0.540 55.748 56.287 0.001 0.000 0.916 247 K CB 1.808 34.326 32.500 0.030 0.000 1.136 247 K HN 0.535 nan 8.250 nan 0.000 0.439 248 V N 7.646 127.553 119.914 -0.012 0.000 2.266 248 V HA -0.019 4.099 4.120 -0.003 0.000 0.240 248 V C 1.138 177.205 176.094 -0.045 0.000 1.225 248 V CA 0.205 62.476 62.300 -0.049 0.000 1.237 248 V CB -0.025 31.764 31.823 -0.057 0.000 1.343 248 V HN 0.689 nan 8.190 nan 0.000 0.496 249 V N 3.101 123.017 119.914 0.004 0.000 2.594 249 V HA 0.057 4.175 4.120 -0.003 0.000 0.253 249 V C 0.995 177.061 176.094 -0.047 0.000 1.069 249 V CA 1.594 63.958 62.300 0.108 0.000 1.082 249 V CB -0.673 31.252 31.823 0.170 0.000 0.680 249 V HN 0.790 nan 8.190 nan 0.000 0.469 250 K N 0.984 121.327 120.400 -0.095 0.000 2.482 250 K HA 0.478 4.796 4.320 -0.003 0.000 0.251 250 K C -1.506 175.014 176.600 -0.133 0.000 0.936 250 K CA -0.632 55.577 56.287 -0.131 0.000 0.791 250 K CB 1.442 33.909 32.500 -0.056 0.000 1.213 250 K HN 0.337 nan 8.250 nan 0.000 0.428 251 N N 3.751 122.353 118.700 -0.162 0.000 2.616 251 N HA 0.165 4.903 4.740 -0.003 0.000 0.281 251 N C -0.986 174.467 175.510 -0.096 0.000 1.145 251 N CA -0.401 52.579 53.050 -0.116 0.000 0.919 251 N CB 1.441 39.846 38.487 -0.136 0.000 1.509 251 N HN 0.661 nan 8.380 nan 0.000 0.537 252 K N 1.732 122.101 120.400 -0.051 0.000 2.387 252 K HA 0.112 4.430 4.320 -0.003 0.000 0.198 252 K C 1.347 177.935 176.600 -0.019 0.000 1.022 252 K CA 0.396 56.664 56.287 -0.031 0.000 1.128 252 K CB 0.749 33.245 32.500 -0.006 0.000 0.853 252 K HN 0.464 nan 8.250 nan 0.000 0.523 253 V N -3.675 116.224 119.914 -0.025 0.000 3.048 253 V HA 0.176 4.294 4.120 -0.003 0.000 0.241 253 V C 0.889 176.970 176.094 -0.022 0.000 1.129 253 V CA 0.118 62.409 62.300 -0.015 0.000 1.128 253 V CB 0.659 32.475 31.823 -0.012 0.000 0.849 253 V HN -0.067 nan 8.190 nan 0.000 0.475 254 S N 0.728 116.405 115.700 -0.037 0.000 2.745 254 S HA 0.624 5.092 4.470 -0.003 0.000 0.306 254 S C -2.966 171.596 174.600 -0.065 0.000 1.137 254 S CA -1.004 57.173 58.200 -0.039 0.000 0.900 254 S CB 2.112 65.292 63.200 -0.034 0.000 1.176 254 S HN 0.366 nan 8.310 nan 0.000 0.520 255 P HA 0.250 nan 4.420 nan 0.000 0.271 255 P C -2.588 174.620 177.300 -0.154 0.000 1.220 255 P CA -1.003 62.049 63.100 -0.081 0.000 0.768 255 P CB 0.117 31.802 31.700 -0.026 0.000 0.848 256 P HA 0.136 nan 4.420 nan 0.000 0.307 256 P C 0.053 177.068 177.300 -0.474 0.000 1.306 256 P CA -0.199 62.567 63.100 -0.557 0.000 0.742 256 P CB 0.169 31.263 31.700 -1.010 0.000 1.349 257 F N -4.786 115.165 119.950 0.002 0.000 3.034 257 F HA -0.205 4.320 4.527 -0.004 0.000 0.286 257 F C 0.741 176.544 175.800 0.004 0.000 0.804 257 F CA 0.540 58.542 58.000 0.002 0.000 1.161 257 F CB -2.512 36.491 39.000 0.005 0.000 1.317 257 F HN 0.176 nan 8.300 nan 0.000 0.453 258 K N 1.065 121.513 120.400 0.079 0.000 2.126 258 K HA 0.520 4.838 4.320 -0.003 0.000 0.257 258 K C 0.521 177.156 176.600 0.059 0.000 1.007 258 K CA -0.416 55.909 56.287 0.063 0.000 0.928 258 K CB 1.253 33.768 32.500 0.025 0.000 1.013 258 K HN 0.365 nan 8.250 nan 0.000 0.473 259 Q N -0.663 119.169 119.800 0.053 0.000 2.445 259 Q HA 0.725 5.064 4.340 -0.003 0.000 0.281 259 Q C -1.430 174.594 176.000 0.041 0.000 1.101 259 Q CA -1.063 54.765 55.803 0.041 0.000 0.833 259 Q CB 2.448 31.208 28.738 0.038 0.000 1.416 259 Q HN 0.698 nan 8.270 nan 0.000 0.451 260 A N 1.348 124.190 122.820 0.037 0.000 2.530 260 A HA 0.431 4.750 4.320 -0.003 0.000 0.297 260 A C -1.537 176.066 177.584 0.033 0.000 1.059 260 A CA -0.651 51.424 52.037 0.063 0.000 0.782 260 A CB 1.308 20.373 19.000 0.108 0.000 1.301 260 A HN 0.631 nan 8.150 nan 0.000 0.394 261 E N 0.510 120.722 120.200 0.019 0.000 2.235 261 E HA 0.843 5.191 4.350 -0.003 0.000 0.265 261 E C -1.181 175.426 176.600 0.012 0.000 0.940 261 E CA -0.599 55.739 56.400 -0.104 0.000 0.819 261 E CB 2.318 31.971 29.700 -0.078 0.000 1.206 261 E HN 0.840 nan 8.360 nan 0.000 0.409 262 F N -1.657 118.281 119.950 -0.021 0.000 2.769 262 F HA 0.359 4.884 4.527 -0.003 0.000 0.313 262 F C -1.598 174.190 175.800 -0.020 0.000 1.146 262 F CA -1.326 56.655 58.000 -0.032 0.000 0.934 262 F CB 0.710 39.680 39.000 -0.050 0.000 1.283 262 F HN 0.115 nan 8.300 nan 0.000 0.443 263 D N 2.362 122.911 120.400 0.247 0.000 2.225 263 D HA 0.517 5.155 4.640 -0.003 0.000 0.249 263 D C -0.289 176.167 176.300 0.260 0.000 1.052 263 D CA 0.099 54.192 54.000 0.155 0.000 0.909 263 D CB 2.429 43.273 40.800 0.073 0.000 1.186 263 D HN 0.611 nan 8.370 nan 0.000 0.431 264 I N 2.805 123.487 120.570 0.186 0.000 2.537 264 I HA 0.055 4.223 4.170 -0.003 0.000 0.276 264 I C -0.431 175.769 176.117 0.139 0.000 1.063 264 I CA -0.705 60.722 61.300 0.211 0.000 1.144 264 I CB 0.960 39.108 38.000 0.246 0.000 1.252 264 I HN 0.050 nan 8.210 nan 0.000 0.480 265 L N 5.504 126.798 121.223 0.118 0.000 2.490 265 L HA 0.036 4.374 4.340 -0.003 0.000 0.274 265 L C 0.746 177.684 176.870 0.113 0.000 1.201 265 L CA 0.577 55.469 54.840 0.088 0.000 0.869 265 L CB -0.452 41.646 42.059 0.065 0.000 1.123 265 L HN 0.509 nan 8.230 nan 0.000 0.484 266 Y N 0.834 121.182 120.300 0.080 0.000 2.587 266 Y HA 0.440 4.988 4.550 -0.003 0.000 0.344 266 Y C 1.391 177.350 175.900 0.098 0.000 1.061 266 Y CA -0.173 57.972 58.100 0.075 0.000 1.370 266 Y CB 0.310 38.786 38.460 0.026 0.000 1.163 266 Y HN 0.904 nan 8.280 nan 0.000 0.527 267 G N 1.277 110.191 108.800 0.190 0.000 2.201 267 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.212 267 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.212 267 G C 0.420 175.426 174.900 0.176 0.000 0.994 267 G CA 0.632 45.857 45.100 0.209 0.000 0.644 267 G HN 0.748 nan 8.290 nan 0.000 0.508 268 Q N -0.900 118.992 119.800 0.152 0.000 2.254 268 Q HA 0.462 4.800 4.340 -0.003 0.000 0.259 268 Q C 1.380 177.396 176.000 0.026 0.000 0.815 268 Q CA 0.692 56.527 55.803 0.053 0.000 0.961 268 Q CB 1.842 30.606 28.738 0.045 0.000 1.140 268 Q HN 1.634 nan 8.270 nan 0.000 0.502 269 G N 1.761 110.642 108.800 0.136 0.000 2.508 269 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.220 269 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.220 269 G C -0.480 174.558 174.900 0.230 0.000 1.287 269 G CA -0.680 44.515 45.100 0.158 0.000 0.916 269 G HN 0.152 nan 8.290 nan 0.000 0.574 270 I N 1.076 121.862 120.570 0.360 0.000 2.648 270 I HA 0.310 4.478 4.170 -0.003 0.000 0.284 270 I C 1.090 177.226 176.117 0.032 0.000 1.153 270 I CA 0.618 61.984 61.300 0.110 0.000 1.426 270 I CB 1.265 39.074 38.000 -0.319 0.000 1.381 270 I HN 0.472 nan 8.210 nan 0.000 0.571 271 S N 6.464 122.178 115.700 0.022 0.000 2.464 271 S HA 0.183 4.652 4.470 -0.003 0.000 0.313 271 S C 1.164 175.728 174.600 -0.060 0.000 1.078 271 S CA -0.622 57.574 58.200 -0.007 0.000 1.096 271 S CB 0.182 63.389 63.200 0.012 0.000 1.032 271 S HN 0.675 nan 8.310 nan 0.000 0.498 272 R N 3.577 124.025 120.500 -0.088 0.000 2.094 272 R HA -0.162 4.176 4.340 -0.003 0.000 0.239 272 R C 1.419 177.661 176.300 -0.097 0.000 1.137 272 R CA 2.350 58.382 56.100 -0.113 0.000 0.943 272 R CB -0.298 29.940 30.300 -0.103 0.000 0.850 272 R HN 0.551 nan 8.270 nan 0.000 0.433 273 E N -0.180 119.970 120.200 -0.083 0.000 2.048 273 E HA -0.164 4.184 4.350 -0.003 0.000 0.202 273 E C 1.928 178.469 176.600 -0.099 0.000 1.021 273 E CA 1.735 58.080 56.400 -0.092 0.000 0.825 273 E CB -0.835 28.816 29.700 -0.082 0.000 0.756 273 E HN 0.637 nan 8.360 nan 0.000 0.454 274 G N -0.223 108.530 108.800 -0.078 0.000 2.479 274 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.220 274 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.220 274 G C 1.705 176.571 174.900 -0.058 0.000 1.115 274 G CA 1.158 46.215 45.100 -0.072 0.000 0.757 274 G HN 0.230 nan 8.290 nan 0.000 0.560 275 S N 0.271 115.935 115.700 -0.060 0.000 2.357 275 S HA -0.004 4.464 4.470 -0.003 0.000 0.221 275 S C 2.222 176.768 174.600 -0.091 0.000 1.031 275 S CA 0.502 58.665 58.200 -0.061 0.000 0.982 275 S CB -0.156 62.989 63.200 -0.092 0.000 0.853 275 S HN 0.161 nan 8.310 nan 0.000 0.458 276 L N 1.402 122.554 121.223 -0.117 0.000 2.187 276 L HA -0.059 4.280 4.340 -0.003 0.000 0.213 276 L C 1.938 178.738 176.870 -0.116 0.000 1.100 276 L CA 1.475 56.230 54.840 -0.142 0.000 0.765 276 L CB -1.462 40.502 42.059 -0.157 0.000 0.904 276 L HN 0.356 nan 8.230 nan 0.000 0.437 277 I N -0.633 119.876 120.570 -0.101 0.000 2.272 277 I HA -0.190 3.978 4.170 -0.003 0.000 0.235 277 I C 2.134 178.259 176.117 0.014 0.000 1.071 277 I CA 0.686 61.945 61.300 -0.068 0.000 1.374 277 I CB -0.410 37.466 38.000 -0.207 0.000 1.121 277 I HN 0.151 nan 8.210 nan 0.000 0.420 278 D N 0.886 121.287 120.400 0.001 0.000 2.191 278 D HA -0.229 4.410 4.640 -0.003 0.000 0.195 278 D C 2.114 178.443 176.300 0.048 0.000 1.003 278 D CA 1.572 55.600 54.000 0.047 0.000 0.867 278 D CB -0.144 40.674 40.800 0.031 0.000 0.926 278 D HN 0.284 nan 8.370 nan 0.000 0.450 279 M N -0.375 119.217 119.600 -0.013 0.000 2.394 279 M HA 0.062 4.540 4.480 -0.003 0.000 0.266 279 M C 2.349 178.608 176.300 -0.069 0.000 1.098 279 M CA 0.689 55.944 55.300 -0.076 0.000 1.149 279 M CB -0.685 31.811 32.600 -0.173 0.000 1.369 279 M HN -0.023 nan 8.290 nan 0.000 0.450 280 G N 0.422 109.202 108.800 -0.034 0.000 2.422 280 G HA2 -0.073 3.885 3.960 -0.003 0.000 0.218 280 G HA3 -0.073 3.885 3.960 -0.003 0.000 0.218 280 G C 1.483 176.507 174.900 0.207 0.000 1.140 280 G CA 1.221 46.341 45.100 0.033 0.000 0.775 280 G HN 0.436 nan 8.290 nan 0.000 0.545 281 V N -2.029 118.009 119.914 0.206 0.000 2.878 281 V HA 0.213 4.331 4.120 -0.003 0.000 0.250 281 V C 2.039 178.266 176.094 0.223 0.000 1.075 281 V CA 1.801 64.238 62.300 0.228 0.000 1.096 281 V CB -0.154 31.806 31.823 0.229 0.000 0.724 281 V HN 0.368 nan 8.190 nan 0.000 0.467 282 E N -0.270 120.079 120.200 0.248 0.000 2.478 282 E HA -0.131 4.217 4.350 -0.003 0.000 0.198 282 E C 1.023 177.853 176.600 0.383 0.000 1.046 282 E CA 0.660 57.230 56.400 0.283 0.000 0.870 282 E CB 0.015 29.892 29.700 0.296 0.000 0.818 282 E HN 0.857 nan 8.360 nan 0.000 0.527 283 H N -2.138 117.040 119.070 0.180 0.000 2.916 283 H HA 0.275 4.830 4.556 -0.003 0.000 0.262 283 H C 0.793 176.361 175.328 0.400 0.000 1.178 283 H CA 0.337 56.560 56.048 0.292 0.000 1.090 283 H CB 1.276 31.216 29.762 0.297 0.000 1.657 283 H HN 0.209 nan 8.280 nan 0.000 0.601 284 G N 0.425 109.432 108.800 0.345 0.000 2.186 284 G HA2 -0.405 3.553 3.960 -0.003 0.000 0.266 284 G HA3 -0.405 3.553 3.960 -0.003 0.000 0.266 284 G C 0.875 175.907 174.900 0.219 0.000 0.982 284 G CA 0.933 46.160 45.100 0.211 0.000 0.670 284 G HN 0.377 nan 8.290 nan 0.000 0.533 285 F N 0.408 120.462 119.950 0.173 0.000 2.259 285 F HA 0.370 4.895 4.527 -0.003 0.000 0.298 285 F C 2.242 178.224 175.800 0.304 0.000 1.088 285 F CA 1.340 59.474 58.000 0.223 0.000 1.358 285 F CB -0.291 38.812 39.000 0.172 0.000 1.040 285 F HN 0.450 nan 8.300 nan 0.000 0.505 286 I N -0.297 120.520 120.570 0.412 0.000 2.693 286 I HA 0.750 4.918 4.170 -0.003 0.000 0.303 286 I C 0.008 176.279 176.117 0.257 0.000 1.025 286 I CA -1.149 60.363 61.300 0.355 0.000 1.086 286 I CB 1.361 39.541 38.000 0.299 0.000 1.268 286 I HN -0.037 nan 8.210 nan 0.000 0.440 287 R N 2.294 122.919 120.500 0.208 0.000 2.888 287 R HA 0.845 5.183 4.340 -0.003 0.000 0.266 287 R C -0.435 175.870 176.300 0.008 0.000 1.020 287 R CA -0.660 55.501 56.100 0.101 0.000 0.963 287 R CB 1.863 32.211 30.300 0.080 0.000 1.197 287 R HN 0.938 nan 8.270 nan 0.000 0.481 288 K N 0.255 120.602 120.400 -0.088 0.000 2.425 288 K HA 0.238 4.557 4.320 -0.003 0.000 0.259 288 K C -0.155 176.402 176.600 -0.072 0.000 0.978 288 K CA -0.556 55.604 56.287 -0.212 0.000 0.883 288 K CB 1.736 34.005 32.500 -0.385 0.000 1.110 288 K HN 0.567 nan 8.250 nan 0.000 0.436 289 S N 1.964 117.670 115.700 0.010 0.000 2.704 289 S HA 0.452 4.920 4.470 -0.003 0.000 0.241 289 S C 0.800 175.430 174.600 0.049 0.000 1.264 289 S CA 0.462 58.682 58.200 0.033 0.000 1.236 289 S CB -1.104 62.127 63.200 0.050 0.000 0.928 289 S HN 2.152 nan 8.310 nan 0.000 0.492 290 G N 0.951 109.767 108.800 0.026 0.000 2.871 290 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.262 290 G HA3 -0.162 3.796 3.960 -0.003 0.000 0.262 290 G C 0.144 175.125 174.900 0.136 0.000 1.126 290 G CA 0.072 45.204 45.100 0.053 0.000 1.130 290 G HN 1.441 nan 8.290 nan 0.000 0.549 291 S N -1.855 113.858 115.700 0.021 0.000 3.682 291 S HA -0.214 4.254 4.470 -0.003 0.000 0.354 291 S C 0.283 174.955 174.600 0.121 0.000 1.034 291 S CA 2.002 60.215 58.200 0.021 0.000 1.084 291 S CB -1.343 61.918 63.200 0.101 0.000 0.903 291 S HN 1.690 nan 8.310 nan 0.000 0.470 292 W N 1.494 122.728 121.300 -0.110 0.000 1.713 292 W HA 0.488 5.146 4.660 -0.003 0.000 0.303 292 W C -0.251 176.281 176.519 0.021 0.000 0.915 292 W CA -0.963 56.392 57.345 0.017 0.000 1.751 292 W CB 0.081 29.548 29.460 0.012 0.000 1.955 292 W HN 0.334 nan 8.180 nan 0.000 0.405 293 F N 1.708 121.704 119.950 0.076 0.000 2.623 293 F HA 0.133 4.658 4.527 -0.003 0.000 0.381 293 F C 1.329 177.207 175.800 0.131 0.000 1.081 293 F CA 1.379 59.429 58.000 0.084 0.000 1.293 293 F CB 0.350 39.361 39.000 0.018 0.000 1.006 293 F HN -0.084 nan 8.300 nan 0.000 0.578 294 T N 2.858 117.596 114.554 0.308 0.000 2.894 294 T HA 0.503 4.851 4.350 -0.003 0.000 0.309 294 T C -2.182 172.708 174.700 0.316 0.000 1.208 294 T CA -0.597 61.666 62.100 0.272 0.000 1.016 294 T CB 0.925 69.920 68.868 0.211 0.000 1.192 294 T HN 0.423 nan 8.240 nan 0.000 0.491 295 Y N 2.730 123.106 120.300 0.126 0.000 2.361 295 Y HA 0.435 4.983 4.550 -0.003 0.000 0.328 295 Y C -0.391 175.559 175.900 0.084 0.000 1.044 295 Y CA -0.953 57.213 58.100 0.111 0.000 1.085 295 Y CB 1.052 39.580 38.460 0.114 0.000 1.194 295 Y HN 0.794 nan 8.280 nan 0.000 0.438 296 E N 4.428 124.364 120.200 -0.439 0.000 2.252 296 E HA -0.243 4.105 4.350 -0.003 0.000 0.218 296 E C 1.063 177.566 176.600 -0.161 0.000 1.253 296 E CA 1.571 57.728 56.400 -0.403 0.000 0.705 296 E CB -1.441 27.871 29.700 -0.646 0.000 1.172 296 E HN 1.336 nan 8.360 nan 0.000 0.369 297 G N -0.119 108.643 108.800 -0.064 0.000 4.526 297 G HA2 -0.369 3.589 3.960 -0.003 0.000 0.217 297 G HA3 -0.369 3.589 3.960 -0.003 0.000 0.217 297 G C 0.190 175.113 174.900 0.040 0.000 1.428 297 G CA 0.276 45.369 45.100 -0.011 0.000 0.928 297 G HN 0.352 nan 8.290 nan 0.000 0.639 298 E N 2.530 122.759 120.200 0.048 0.000 2.413 298 E HA 0.262 4.610 4.350 -0.003 0.000 0.263 298 E C 0.754 177.446 176.600 0.154 0.000 1.015 298 E CA 0.216 56.674 56.400 0.097 0.000 0.916 298 E CB 0.689 30.445 29.700 0.092 0.000 0.947 298 E HN 0.649 nan 8.360 nan 0.000 0.440 299 Q N 3.258 123.172 119.800 0.190 0.000 2.214 299 Q HA 0.115 4.454 4.340 -0.003 0.000 0.251 299 Q C -0.036 176.073 176.000 0.181 0.000 0.936 299 Q CA -0.546 55.405 55.803 0.247 0.000 0.894 299 Q CB 1.190 30.174 28.738 0.409 0.000 1.252 299 Q HN 0.381 nan 8.270 nan 0.000 0.448 300 L N 0.256 121.570 121.223 0.151 0.000 2.470 300 L HA 0.447 4.785 4.340 -0.003 0.000 0.219 300 L C 1.036 177.873 176.870 -0.054 0.000 1.071 300 L CA 1.486 56.362 54.840 0.061 0.000 0.850 300 L CB -0.598 41.497 42.059 0.060 0.000 1.040 300 L HN 0.957 nan 8.230 nan 0.000 0.475 301 G N -1.573 107.133 108.800 -0.156 0.000 2.341 301 G HA2 0.388 4.346 3.960 -0.003 0.000 0.293 301 G HA3 0.388 4.346 3.960 -0.003 0.000 0.293 301 G C -1.365 173.116 174.900 -0.699 0.000 1.298 301 G CA 0.058 44.902 45.100 -0.428 0.000 0.868 301 G HN 0.070 nan 8.290 nan 0.000 0.540 302 Q N -0.714 118.620 119.800 -0.777 0.000 2.456 302 Q HA 0.791 5.129 4.340 -0.003 0.000 0.252 302 Q C 0.486 176.363 176.000 -0.205 0.000 1.042 302 Q CA 0.259 55.624 55.803 -0.730 0.000 0.766 302 Q CB 0.849 29.052 28.738 -0.892 0.000 1.196 302 Q HN 2.749 nan 8.270 nan 0.000 0.504 303 G N 0.089 108.913 108.800 0.041 0.000 3.233 303 G HA2 0.409 4.367 3.960 -0.003 0.000 0.686 303 G HA3 0.409 4.367 3.960 -0.003 0.000 0.686 303 G C 0.696 175.598 174.900 0.003 0.000 1.153 303 G CA 0.216 45.381 45.100 0.110 0.000 0.853 303 G HN 1.545 nan 8.290 nan 0.000 0.582 304 K N 0.335 120.727 120.400 -0.013 0.000 2.044 304 K HA -0.101 4.217 4.320 -0.003 0.000 0.224 304 K C 2.808 179.263 176.600 -0.242 0.000 1.056 304 K CA 3.693 59.789 56.287 -0.318 0.000 0.962 304 K CB -1.833 30.573 32.500 -0.155 0.000 0.730 304 K HN 2.388 nan 8.250 nan 0.000 0.453 305 E N 1.547 121.672 120.200 -0.124 0.000 2.147 305 E HA -0.284 4.064 4.350 -0.003 0.000 0.199 305 E C 2.086 178.618 176.600 -0.114 0.000 1.005 305 E CA 1.752 58.093 56.400 -0.099 0.000 0.810 305 E CB -0.819 28.847 29.700 -0.056 0.000 0.736 305 E HN 0.745 nan 8.360 nan 0.000 0.460 306 N N -0.342 118.283 118.700 -0.126 0.000 2.250 306 N HA 0.057 4.795 4.740 -0.003 0.000 0.181 306 N C 2.072 177.488 175.510 -0.158 0.000 1.017 306 N CA 1.316 54.287 53.050 -0.131 0.000 0.866 306 N CB -0.089 38.310 38.487 -0.146 0.000 0.985 306 N HN 0.498 nan 8.380 nan 0.000 0.429 307 A N 1.013 123.700 122.820 -0.222 0.000 2.167 307 A HA -0.019 4.299 4.320 -0.003 0.000 0.214 307 A C 2.175 179.627 177.584 -0.220 0.000 1.151 307 A CA 0.387 52.279 52.037 -0.242 0.000 0.735 307 A CB -0.174 18.575 19.000 -0.418 0.000 0.802 307 A HN 0.180 nan 8.150 nan 0.000 0.467 308 R N -0.083 120.296 120.500 -0.201 0.000 2.062 308 R HA -0.070 4.268 4.340 -0.003 0.000 0.226 308 R C 2.464 178.701 176.300 -0.105 0.000 1.125 308 R CA 1.625 57.633 56.100 -0.153 0.000 0.966 308 R CB -0.351 29.871 30.300 -0.130 0.000 0.861 308 R HN 0.355 nan 8.270 nan 0.000 0.433 309 K N -0.127 120.218 120.400 -0.091 0.000 2.032 309 K HA -0.187 4.131 4.320 -0.003 0.000 0.209 309 K C 2.435 178.999 176.600 -0.059 0.000 1.048 309 K CA 2.153 58.401 56.287 -0.065 0.000 0.927 309 K CB -2.094 30.371 32.500 -0.057 0.000 0.712 309 K HN 0.396 nan 8.250 nan 0.000 0.441 310 F N 0.977 120.886 119.950 -0.067 0.000 2.147 310 F HA 0.027 4.552 4.527 -0.003 0.000 0.301 310 F C 2.543 178.318 175.800 -0.041 0.000 1.084 310 F CA 2.070 60.041 58.000 -0.048 0.000 1.268 310 F CB -0.938 38.033 39.000 -0.049 0.000 1.009 310 F HN 0.203 nan 8.300 nan 0.000 0.486 311 L N 0.244 121.430 121.223 -0.061 0.000 2.341 311 L HA 0.065 4.403 4.340 -0.003 0.000 0.214 311 L C 2.911 179.750 176.870 -0.051 0.000 1.115 311 L CA 0.825 55.629 54.840 -0.060 0.000 0.820 311 L CB -0.540 41.466 42.059 -0.087 0.000 0.944 311 L HN 0.433 nan 8.230 nan 0.000 0.452 312 L N -1.602 119.592 121.223 -0.049 0.000 2.610 312 L HA 0.009 4.348 4.340 -0.003 0.000 0.232 312 L C 1.995 178.848 176.870 -0.029 0.000 1.149 312 L CA 1.515 56.331 54.840 -0.040 0.000 0.872 312 L CB -0.882 41.154 42.059 -0.039 0.000 0.992 312 L HN 0.300 nan 8.230 nan 0.000 0.447 313 E N -0.585 119.600 120.200 -0.025 0.000 2.207 313 E HA 0.110 4.458 4.350 -0.003 0.000 0.197 313 E C -0.094 176.500 176.600 -0.011 0.000 0.914 313 E CA 0.129 56.520 56.400 -0.016 0.000 0.914 313 E CB 0.210 29.903 29.700 -0.012 0.000 0.893 313 E HN 0.694 nan 8.360 nan 0.000 0.479 314 N N 1.555 120.250 118.700 -0.008 0.000 2.408 314 N HA 0.083 4.821 4.740 -0.003 0.000 0.257 314 N C -0.091 175.413 175.510 -0.009 0.000 1.064 314 N CA 0.206 53.256 53.050 -0.000 0.000 0.952 314 N CB 1.635 40.130 38.487 0.013 0.000 1.093 314 N HN -0.028 nan 8.380 nan 0.000 0.490 315 T N -0.180 114.368 114.554 -0.009 0.000 3.039 315 T HA -0.079 4.269 4.350 -0.003 0.000 0.250 315 T C 1.293 175.985 174.700 -0.014 0.000 1.052 315 T CA 0.433 62.522 62.100 -0.018 0.000 1.125 315 T CB 0.102 68.959 68.868 -0.018 0.000 0.908 315 T HN 0.592 nan 8.240 nan 0.000 0.473 316 D N 1.576 121.977 120.400 0.001 0.000 2.269 316 D HA -0.029 4.609 4.640 -0.003 0.000 0.208 316 D C 2.101 178.414 176.300 0.022 0.000 0.963 316 D CA 0.442 54.448 54.000 0.010 0.000 0.864 316 D CB -0.555 40.256 40.800 0.019 0.000 0.936 316 D HN 0.296 nan 8.370 nan 0.000 0.505 317 V N 1.193 121.122 119.914 0.025 0.000 2.358 317 V HA -0.116 4.002 4.120 -0.003 0.000 0.246 317 V C 2.530 178.607 176.094 -0.029 0.000 1.047 317 V CA 2.069 64.395 62.300 0.045 0.000 1.035 317 V CB -0.432 31.425 31.823 0.058 0.000 0.658 317 V HN 0.299 nan 8.190 nan 0.000 0.452 318 A N 0.160 122.947 122.820 -0.054 0.000 1.897 318 A HA -0.157 4.161 4.320 -0.003 0.000 0.215 318 A C 1.961 179.494 177.584 -0.085 0.000 1.181 318 A CA 1.622 53.601 52.037 -0.097 0.000 0.620 318 A CB -0.785 18.164 19.000 -0.084 0.000 0.821 318 A HN 0.649 nan 8.150 nan 0.000 0.443 319 N N -0.141 118.530 118.700 -0.049 0.000 2.348 319 N HA -0.181 4.557 4.740 -0.003 0.000 0.185 319 N C 1.613 177.107 175.510 -0.027 0.000 1.019 319 N CA 1.518 54.545 53.050 -0.038 0.000 0.880 319 N CB -0.193 38.282 38.487 -0.019 0.000 0.965 319 N HN 0.827 nan 8.380 nan 0.000 0.437 320 E N 0.802 120.995 120.200 -0.012 0.000 2.060 320 E HA -0.034 4.314 4.350 -0.003 0.000 0.189 320 E C 2.345 178.941 176.600 -0.007 0.000 0.974 320 E CA 0.842 57.260 56.400 0.031 0.000 0.808 320 E CB -0.057 29.709 29.700 0.110 0.000 0.768 320 E HN 0.214 nan 8.360 nan 0.000 0.453 321 I N 1.380 121.880 120.570 -0.117 0.000 2.252 321 I HA -0.185 3.983 4.170 -0.003 0.000 0.245 321 I C 2.289 178.285 176.117 -0.202 0.000 1.102 321 I CA 2.291 63.462 61.300 -0.215 0.000 1.385 321 I CB -1.306 36.475 38.000 -0.366 0.000 1.064 321 I HN 0.336 nan 8.210 nan 0.000 0.414 322 E N 1.079 121.183 120.200 -0.161 0.000 2.077 322 E HA -0.275 4.073 4.350 -0.003 0.000 0.193 322 E C 2.523 179.048 176.600 -0.125 0.000 0.989 322 E CA 2.117 58.425 56.400 -0.152 0.000 0.800 322 E CB -0.216 29.414 29.700 -0.117 0.000 0.746 322 E HN 0.690 nan 8.360 nan 0.000 0.452 323 K N 0.597 120.950 120.400 -0.077 0.000 2.057 323 K HA -0.151 4.167 4.320 -0.003 0.000 0.207 323 K C 2.265 178.845 176.600 -0.033 0.000 1.049 323 K CA 2.196 58.460 56.287 -0.040 0.000 0.931 323 K CB -1.468 31.030 32.500 -0.003 0.000 0.714 323 K HN 0.334 nan 8.250 nan 0.000 0.440 324 K N 0.979 121.359 120.400 -0.033 0.000 2.148 324 K HA 0.143 4.461 4.320 -0.003 0.000 0.204 324 K C 2.161 178.660 176.600 -0.169 0.000 1.050 324 K CA 1.445 57.742 56.287 0.017 0.000 0.942 324 K CB -0.591 32.022 32.500 0.188 0.000 0.724 324 K HN 0.587 nan 8.250 nan 0.000 0.446 325 I N 0.494 120.856 120.570 -0.346 0.000 2.716 325 I HA -0.047 4.121 4.170 -0.003 0.000 0.259 325 I C 2.985 178.988 176.117 -0.190 0.000 1.172 325 I CA 1.130 62.190 61.300 -0.401 0.000 1.478 325 I CB -0.184 37.531 38.000 -0.475 0.000 1.104 325 I HN 0.372 nan 8.210 nan 0.000 0.439 326 K N 1.204 121.526 120.400 -0.131 0.000 2.439 326 K HA 0.042 4.361 4.320 -0.003 0.000 0.197 326 K C 1.902 178.484 176.600 -0.031 0.000 1.041 326 K CA 1.384 57.625 56.287 -0.077 0.000 0.970 326 K CB -1.206 31.254 32.500 -0.067 0.000 0.773 326 K HN 0.595 nan 8.250 nan 0.000 0.479 327 E N 0.734 120.926 120.200 -0.012 0.000 2.307 327 E HA 0.061 4.409 4.350 -0.003 0.000 0.195 327 E C 1.925 178.566 176.600 0.067 0.000 0.975 327 E CA 1.006 57.428 56.400 0.035 0.000 0.878 327 E CB -0.174 29.564 29.700 0.063 0.000 0.845 327 E HN 0.549 nan 8.360 nan 0.000 0.488 328 K N -0.646 119.801 120.400 0.078 0.000 2.365 328 K HA 0.161 4.479 4.320 -0.003 0.000 0.199 328 K C 0.243 176.909 176.600 0.109 0.000 1.045 328 K CA 0.496 56.872 56.287 0.149 0.000 0.962 328 K CB -0.261 32.380 32.500 0.235 0.000 0.759 328 K HN 0.377 nan 8.250 nan 0.000 0.469 329 L N -2.375 118.880 121.223 0.053 0.000 2.251 329 L HA 0.476 4.815 4.340 -0.003 0.000 0.244 329 L C 0.231 177.113 176.870 0.020 0.000 1.095 329 L CA -1.264 53.602 54.840 0.044 0.000 0.910 329 L CB 0.656 42.737 42.059 0.036 0.000 1.516 329 L HN -0.136 nan 8.230 nan 0.000 0.429 330 G N -0.387 108.422 108.800 0.016 0.000 2.257 330 G HA2 0.417 4.375 3.960 -0.003 0.000 0.235 330 G HA3 0.417 4.375 3.960 -0.003 0.000 0.235 330 G C -0.458 174.439 174.900 -0.005 0.000 1.225 330 G CA 0.804 45.908 45.100 0.006 0.000 0.878 330 G HN 0.820 nan 8.290 nan 0.000 0.505 331 I N 0.000 120.568 120.570 -0.004 0.000 2.984 331 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 331 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 331 I CB 0.000 37.994 38.000 -0.009 0.000 1.214 331 I HN 0.000 nan 8.210 nan 0.000 0.494