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 2zrg_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 NLREXXXXXX 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 0.007 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 1.512 121.916 120.400 0.007 0.000 2.877 7 D HA -0.121 4.516 4.640 -0.004 0.000 0.220 7 D C 1.747 178.053 176.300 0.009 0.000 1.089 7 D CA 0.872 54.877 54.000 0.008 0.000 0.811 7 D CB 1.114 41.919 40.800 0.008 0.000 1.162 7 D HN 0.348 nan 8.370 nan 0.000 0.513 8 R N 3.028 123.533 120.500 0.009 0.000 2.113 8 R HA -0.203 4.134 4.340 -0.004 0.000 0.231 8 R C 2.225 178.532 176.300 0.011 0.000 1.129 8 R CA 1.737 57.843 56.100 0.010 0.000 0.915 8 R CB -1.197 29.109 30.300 0.010 0.000 0.837 8 R HN 0.450 nan 8.270 nan 0.000 0.430 9 E N 1.144 121.351 120.200 0.011 0.000 2.136 9 E HA -0.312 4.036 4.350 -0.004 0.000 0.208 9 E C 2.261 178.868 176.600 0.012 0.000 1.035 9 E CA 2.809 59.216 56.400 0.012 0.000 0.838 9 E CB -0.984 28.722 29.700 0.011 0.000 0.748 9 E HN 0.762 nan 8.360 nan 0.000 0.459 10 K N -0.611 119.796 120.400 0.011 0.000 2.361 10 K HA 0.659 4.976 4.320 -0.004 0.000 0.196 10 K C 2.320 178.927 176.600 0.012 0.000 1.039 10 K CA 1.183 57.476 56.287 0.011 0.000 1.001 10 K CB -0.183 32.322 32.500 0.009 0.000 0.795 10 K HN 0.853 nan 8.250 nan 0.000 0.495 11 A N -0.213 122.614 122.820 0.012 0.000 2.195 11 A HA 0.388 4.706 4.320 -0.004 0.000 0.210 11 A C 2.052 179.645 177.584 0.015 0.000 1.165 11 A CA 0.896 52.941 52.037 0.012 0.000 0.806 11 A CB -0.111 18.896 19.000 0.011 0.000 0.847 11 A HN 0.414 nan 8.150 nan 0.000 0.482 12 L N -0.245 120.987 121.223 0.016 0.000 2.121 12 L HA 0.109 4.446 4.340 -0.004 0.000 0.200 12 L C 1.999 178.881 176.870 0.020 0.000 1.077 12 L CA 1.931 56.782 54.840 0.018 0.000 0.766 12 L CB -0.558 41.512 42.059 0.018 0.000 0.931 12 L HN 0.393 nan 8.230 nan 0.000 0.452 13 E N 0.124 120.335 120.200 0.019 0.000 2.153 13 E HA -0.236 4.111 4.350 -0.004 0.000 0.194 13 E C 2.430 179.042 176.600 0.019 0.000 0.988 13 E CA 1.563 57.975 56.400 0.020 0.000 0.811 13 E CB -0.570 29.140 29.700 0.017 0.000 0.746 13 E HN 0.581 nan 8.360 nan 0.000 0.466 14 L N 1.128 122.362 121.223 0.017 0.000 1.989 14 L HA -0.051 4.287 4.340 -0.004 0.000 0.211 14 L C 2.632 179.513 176.870 0.019 0.000 1.071 14 L CA 2.631 57.481 54.840 0.016 0.000 0.749 14 L CB -1.802 40.265 42.059 0.014 0.000 0.890 14 L HN 0.316 nan 8.230 nan 0.000 0.431 15 A N -1.390 121.443 122.820 0.022 0.000 1.935 15 A HA 0.026 4.344 4.320 -0.004 0.000 0.214 15 A C 2.437 180.043 177.584 0.036 0.000 1.178 15 A CA 1.509 53.563 52.037 0.028 0.000 0.640 15 A CB -0.432 18.585 19.000 0.028 0.000 0.825 15 A HN 0.846 nan 8.150 nan 0.000 0.447 16 M N -0.135 119.485 119.600 0.034 0.000 2.267 16 M HA -0.088 4.390 4.480 -0.004 0.000 0.263 16 M C 1.904 178.229 176.300 0.042 0.000 1.063 16 M CA 1.769 57.092 55.300 0.039 0.000 1.090 16 M CB -0.125 32.494 32.600 0.032 0.000 1.392 16 M HN 0.335 nan 8.290 nan 0.000 0.422 17 A N -0.441 122.399 122.820 0.034 0.000 1.975 17 A HA -0.063 4.254 4.320 -0.004 0.000 0.215 17 A C 2.035 179.639 177.584 0.032 0.000 1.170 17 A CA 0.793 52.849 52.037 0.031 0.000 0.656 17 A CB -0.510 18.504 19.000 0.022 0.000 0.821 17 A HN 0.595 nan 8.150 nan 0.000 0.449 18 Q N -0.085 119.735 119.800 0.032 0.000 2.181 18 Q HA -0.147 4.191 4.340 -0.004 0.000 0.205 18 Q C 1.980 178.006 176.000 0.043 0.000 0.980 18 Q CA 1.353 57.173 55.803 0.028 0.000 0.862 18 Q CB -0.287 28.468 28.738 0.028 0.000 0.905 18 Q HN 0.803 nan 8.270 nan 0.000 0.429 19 I N 0.562 121.178 120.570 0.077 0.000 2.193 19 I HA -0.253 3.914 4.170 -0.004 0.000 0.240 19 I C 1.782 177.984 176.117 0.141 0.000 1.084 19 I CA 0.974 62.361 61.300 0.144 0.000 1.365 19 I CB -0.390 37.700 38.000 0.149 0.000 1.064 19 I HN 0.039 nan 8.210 nan 0.000 0.410 20 D N 1.677 122.134 120.400 0.095 0.000 2.103 20 D HA -0.241 4.396 4.640 -0.004 0.000 0.190 20 D C 2.379 178.711 176.300 0.053 0.000 0.997 20 D CA 2.340 56.389 54.000 0.081 0.000 0.833 20 D CB -0.465 40.367 40.800 0.053 0.000 0.961 20 D HN 0.304 nan 8.370 nan 0.000 0.447 21 K N 1.172 121.586 120.400 0.024 0.000 2.218 21 K HA -0.179 4.139 4.320 -0.004 0.000 0.205 21 K C 1.823 178.391 176.600 -0.053 0.000 1.046 21 K CA 1.582 57.864 56.287 -0.008 0.000 0.933 21 K CB -0.694 31.799 32.500 -0.011 0.000 0.728 21 K HN 0.216 nan 8.250 nan 0.000 0.454 22 N N -1.724 116.927 118.700 -0.082 0.000 2.368 22 N HA 0.113 4.850 4.740 -0.004 0.000 0.178 22 N C 0.586 175.830 175.510 -0.444 0.000 1.021 22 N CA 1.065 53.942 53.050 -0.287 0.000 0.875 22 N CB 0.293 38.561 38.487 -0.365 0.000 1.020 22 N HN 0.440 nan 8.380 nan 0.000 0.433 23 F N 0.124 120.081 119.950 0.013 0.000 2.688 23 F HA 0.423 4.947 4.527 -0.004 0.000 0.310 23 F C 1.109 176.921 175.800 0.020 0.000 1.098 23 F CA -0.136 57.873 58.000 0.015 0.000 1.228 23 F CB 0.901 39.909 39.000 0.013 0.000 1.042 23 F HN -0.056 nan 8.300 nan 0.000 0.557 24 G N -0.210 108.681 108.800 0.150 0.000 2.343 24 G HA2 0.244 4.201 3.960 -0.004 0.000 0.465 24 G HA3 0.244 4.201 3.960 -0.004 0.000 0.465 24 G C 0.431 175.379 174.900 0.081 0.000 1.282 24 G CA -0.292 44.872 45.100 0.107 0.000 0.996 24 G HN 0.159 nan 8.290 nan 0.000 0.521 25 K N -0.628 119.809 120.400 0.061 0.000 1.963 25 K HA 0.393 4.710 4.320 -0.004 0.000 0.216 25 K C 2.402 179.029 176.600 0.045 0.000 1.045 25 K CA 2.362 58.677 56.287 0.046 0.000 0.954 25 K CB -0.953 31.568 32.500 0.036 0.000 0.732 25 K HN 2.233 nan 8.250 nan 0.000 0.442 26 G N 0.341 109.166 108.800 0.041 0.000 3.591 26 G HA2 0.305 4.262 3.960 -0.004 0.000 0.282 26 G HA3 0.305 4.262 3.960 -0.004 0.000 0.282 26 G C 1.034 175.954 174.900 0.034 0.000 1.238 26 G CA 0.574 45.693 45.100 0.031 0.000 0.993 26 G HN 0.401 nan 8.290 nan 0.000 0.542 27 S N -0.560 115.173 115.700 0.055 0.000 2.465 27 S HA -0.025 4.442 4.470 -0.004 0.000 0.241 27 S C 0.702 175.321 174.600 0.031 0.000 1.000 27 S CA 0.610 58.841 58.200 0.051 0.000 0.964 27 S CB 0.126 63.387 63.200 0.100 0.000 0.763 27 S HN 0.178 nan 8.310 nan 0.000 0.512 28 V N 1.834 121.770 119.914 0.036 0.000 2.577 28 V HA 0.415 4.533 4.120 -0.004 0.000 0.294 28 V C -0.690 175.420 176.094 0.027 0.000 1.052 28 V CA -0.328 61.990 62.300 0.030 0.000 0.891 28 V CB 1.524 33.369 31.823 0.037 0.000 1.017 28 V HN 0.229 nan 8.190 nan 0.000 0.436 29 M N 3.646 123.259 119.600 0.022 0.000 2.602 29 M HA 0.632 5.110 4.480 -0.004 0.000 0.312 29 M C -0.312 176.004 176.300 0.028 0.000 1.181 29 M CA -0.718 54.593 55.300 0.019 0.000 0.910 29 M CB 2.966 35.569 32.600 0.005 0.000 1.723 29 M HN 0.542 nan 8.290 nan 0.000 0.459 30 R N 1.881 122.397 120.500 0.027 0.000 2.215 30 R HA 0.371 4.709 4.340 -0.004 0.000 0.336 30 R C 0.377 176.698 176.300 0.036 0.000 0.996 30 R CA -0.270 55.850 56.100 0.033 0.000 0.847 30 R CB 0.530 30.848 30.300 0.028 0.000 1.127 30 R HN 0.855 nan 8.270 nan 0.000 0.465 31 L N 3.517 124.770 121.223 0.051 0.000 2.283 31 L HA -0.217 4.120 4.340 -0.004 0.000 0.217 31 L C 2.075 178.973 176.870 0.047 0.000 1.104 31 L CA 1.700 56.577 54.840 0.061 0.000 0.772 31 L CB -0.326 41.792 42.059 0.098 0.000 0.899 31 L HN 0.912 nan 8.230 nan 0.000 0.439 32 G N -0.891 107.933 108.800 0.039 0.000 2.408 32 G HA2 -0.091 3.867 3.960 -0.004 0.000 0.215 32 G HA3 -0.091 3.867 3.960 -0.004 0.000 0.215 32 G C 0.513 175.429 174.900 0.027 0.000 1.156 32 G CA -0.268 44.851 45.100 0.033 0.000 0.793 32 G HN 0.361 nan 8.290 nan 0.000 0.535 33 E N 1.175 121.390 120.200 0.024 0.000 2.558 33 E HA 0.071 4.418 4.350 -0.004 0.000 0.255 33 E C -0.509 176.102 176.600 0.018 0.000 0.968 33 E CA 0.410 56.822 56.400 0.020 0.000 0.939 33 E CB 0.419 30.130 29.700 0.018 0.000 0.921 33 E HN 0.455 nan 8.360 nan 0.000 0.477 34 E N 2.514 122.725 120.200 0.018 0.000 2.490 34 E HA 0.137 4.485 4.350 -0.004 0.000 0.232 34 E C -0.373 176.236 176.600 0.015 0.000 1.091 34 E CA -0.352 56.058 56.400 0.018 0.000 1.050 34 E CB 0.399 30.111 29.700 0.020 0.000 1.342 34 E HN 0.264 nan 8.360 nan 0.000 0.454 35 V N -1.535 118.386 119.914 0.013 0.000 2.837 35 V HA 0.916 5.034 4.120 -0.004 0.000 0.310 35 V C 0.235 176.335 176.094 0.011 0.000 1.059 35 V CA -0.896 61.411 62.300 0.012 0.000 1.004 35 V CB 1.407 33.237 31.823 0.012 0.000 1.045 35 V HN 0.470 nan 8.190 nan 0.000 0.465 36 R N 1.189 121.695 120.500 0.010 0.000 3.179 36 R HA 0.685 5.023 4.340 -0.004 0.000 0.231 36 R C 0.046 176.351 176.300 0.008 0.000 1.796 36 R CA 0.336 56.442 56.100 0.009 0.000 1.233 36 R CB 0.131 30.437 30.300 0.009 0.000 1.545 36 R HN 1.520 nan 8.270 nan 0.000 0.552 37 Q N -0.550 119.255 119.800 0.009 0.000 2.352 37 Q HA 0.661 4.998 4.340 -0.004 0.000 0.212 37 Q C -0.199 175.806 176.000 0.008 0.000 0.888 37 Q CA 1.053 56.861 55.803 0.008 0.000 0.934 37 Q CB 0.248 28.991 28.738 0.010 0.000 1.093 37 Q HN 1.438 nan 8.270 nan 0.000 0.523 38 P HA 0.895 nan 4.420 nan 0.000 0.331 38 P C -0.045 177.258 177.300 0.005 0.000 1.635 38 P CA 0.311 63.415 63.100 0.006 0.000 1.342 38 P CB 1.347 33.053 31.700 0.009 0.000 1.714 39 I N -0.187 120.385 120.570 0.003 0.000 4.716 39 I HA 0.471 4.638 4.170 -0.004 0.000 0.240 39 I C 1.627 177.743 176.117 -0.001 0.000 1.006 39 I CA 0.878 62.178 61.300 0.000 0.000 1.875 39 I CB -1.134 36.865 38.000 -0.001 0.000 1.537 39 I HN 1.117 nan 8.210 nan 0.000 0.461 40 S N 1.011 116.710 115.700 -0.002 0.000 3.252 40 S HA 0.012 4.479 4.470 -0.004 0.000 0.349 40 S C 0.171 174.769 174.600 -0.004 0.000 0.899 40 S CA 0.453 58.651 58.200 -0.003 0.000 1.273 40 S CB -3.257 59.943 63.200 -0.001 0.000 0.868 40 S HN 2.462 nan 8.310 nan 0.000 0.472 41 V N -1.665 118.245 119.914 -0.007 0.000 2.973 41 V HA 0.750 4.868 4.120 -0.004 0.000 0.314 41 V C 0.417 176.503 176.094 -0.013 0.000 1.066 41 V CA -1.389 60.906 62.300 -0.009 0.000 1.021 41 V CB 1.403 33.220 31.823 -0.010 0.000 1.076 41 V HN 0.479 nan 8.190 nan 0.000 0.462 42 I N 2.862 123.424 120.570 -0.014 0.000 2.354 42 I HA 0.418 4.585 4.170 -0.004 0.000 0.286 42 I C -2.379 173.721 176.117 -0.030 0.000 1.007 42 I CA -2.036 59.253 61.300 -0.019 0.000 1.167 42 I CB 1.744 39.737 38.000 -0.012 0.000 1.320 42 I HN 0.510 nan 8.210 nan 0.000 0.458 43 P HA -0.060 nan 4.420 nan 0.000 0.264 43 P C 0.784 178.036 177.300 -0.079 0.000 1.179 43 P CA 0.297 63.359 63.100 -0.064 0.000 0.763 43 P CB 0.469 32.125 31.700 -0.072 0.000 0.806 44 T N -0.728 113.761 114.554 -0.109 0.000 3.122 44 T HA 0.279 4.626 4.350 -0.004 0.000 0.250 44 T C 1.387 175.913 174.700 -0.291 0.000 1.067 44 T CA 0.293 62.312 62.100 -0.135 0.000 0.966 44 T CB -0.867 67.937 68.868 -0.107 0.000 1.002 44 T HN 0.634 nan 8.240 nan 0.000 0.542 45 G N 1.014 109.637 108.800 -0.295 0.000 2.196 45 G HA2 -0.281 3.676 3.960 -0.004 0.000 0.268 45 G HA3 -0.281 3.676 3.960 -0.004 0.000 0.268 45 G C 0.267 174.883 174.900 -0.474 0.000 0.975 45 G CA 0.354 45.188 45.100 -0.443 0.000 0.648 45 G HN 1.095 nan 8.290 nan 0.000 0.538 46 S N -0.035 115.433 115.700 -0.386 0.000 2.426 46 S HA 0.503 4.970 4.470 -0.004 0.000 0.236 46 S C 1.448 175.946 174.600 -0.171 0.000 1.368 46 S CA 0.120 58.111 58.200 -0.350 0.000 1.154 46 S CB 0.387 63.304 63.200 -0.472 0.000 1.037 46 S HN 0.945 nan 8.310 nan 0.000 0.481 47 I N 5.396 125.874 120.570 -0.153 0.000 2.181 47 I HA -0.217 3.951 4.170 -0.004 0.000 0.247 47 I C 2.287 178.361 176.117 -0.073 0.000 1.081 47 I CA 2.702 63.934 61.300 -0.114 0.000 1.340 47 I CB -0.751 37.170 38.000 -0.131 0.000 1.036 47 I HN 0.797 nan 8.210 nan 0.000 0.417 48 S N 0.298 115.975 115.700 -0.039 0.000 2.348 48 S HA -0.231 4.236 4.470 -0.004 0.000 0.221 48 S C 2.173 176.795 174.600 0.037 0.000 1.033 48 S CA 1.566 59.768 58.200 0.003 0.000 1.010 48 S CB -1.364 61.867 63.200 0.050 0.000 0.891 48 S HN 0.597 nan 8.310 nan 0.000 0.442 49 L N 1.516 122.790 121.223 0.085 0.000 2.141 49 L HA -0.110 4.228 4.340 -0.004 0.000 0.209 49 L C 2.126 179.008 176.870 0.020 0.000 1.094 49 L CA 1.694 56.586 54.840 0.086 0.000 0.763 49 L CB -0.501 41.656 42.059 0.163 0.000 0.908 49 L HN 0.235 nan 8.230 nan 0.000 0.437 50 D N -0.346 120.044 120.400 -0.017 0.000 2.104 50 D HA -0.194 4.444 4.640 -0.004 0.000 0.194 50 D C 2.219 178.510 176.300 -0.015 0.000 0.994 50 D CA 2.134 56.116 54.000 -0.030 0.000 0.830 50 D CB -0.083 40.684 40.800 -0.056 0.000 0.959 50 D HN 0.454 nan 8.370 nan 0.000 0.452 51 V N -0.332 119.576 119.914 -0.011 0.000 2.427 51 V HA -0.040 4.077 4.120 -0.004 0.000 0.248 51 V C 2.359 178.460 176.094 0.013 0.000 1.051 51 V CA 1.744 64.046 62.300 0.004 0.000 1.048 51 V CB -0.984 30.847 31.823 0.013 0.000 0.666 51 V HN 0.106 nan 8.190 nan 0.000 0.456 52 A N 0.413 123.243 122.820 0.016 0.000 2.076 52 A HA -0.040 4.277 4.320 -0.004 0.000 0.220 52 A C 2.200 179.788 177.584 0.006 0.000 1.160 52 A CA 2.128 54.176 52.037 0.019 0.000 0.653 52 A CB -0.737 18.278 19.000 0.025 0.000 0.801 52 A HN 0.626 nan 8.150 nan 0.000 0.455 53 L N -1.961 119.263 121.223 0.001 0.000 2.492 53 L HA 0.121 4.458 4.340 -0.004 0.000 0.223 53 L C 2.112 178.976 176.870 -0.009 0.000 1.132 53 L CA 0.660 55.495 54.840 -0.008 0.000 0.850 53 L CB -0.159 41.896 42.059 -0.007 0.000 0.966 53 L HN 0.595 nan 8.230 nan 0.000 0.454 54 G N 1.239 110.038 108.800 -0.002 0.000 2.458 54 G HA2 -0.366 3.591 3.960 -0.004 0.000 0.237 54 G HA3 -0.366 3.591 3.960 -0.004 0.000 0.237 54 G C 0.868 175.768 174.900 0.001 0.000 1.113 54 G CA 0.556 45.657 45.100 0.001 0.000 0.655 54 G HN 0.475 nan 8.290 nan 0.000 0.513 55 I N -1.511 119.057 120.570 -0.003 0.000 3.889 55 I HA 0.593 4.760 4.170 -0.004 0.000 0.332 55 I C 1.360 177.473 176.117 -0.008 0.000 1.493 55 I CA 0.381 61.679 61.300 -0.004 0.000 1.158 55 I CB 0.043 38.042 38.000 -0.003 0.000 1.117 55 I HN 1.249 nan 8.210 nan 0.000 0.411 56 G N 1.358 110.152 108.800 -0.010 0.000 2.356 56 G HA2 0.052 4.009 3.960 -0.004 0.000 0.296 56 G HA3 0.052 4.009 3.960 -0.004 0.000 0.296 56 G C 0.407 175.292 174.900 -0.025 0.000 1.022 56 G CA 0.221 45.310 45.100 -0.019 0.000 0.961 56 G HN 1.476 nan 8.290 nan 0.000 0.510 57 G N -1.753 107.034 108.800 -0.021 0.000 2.347 57 G HA2 0.397 4.354 3.960 -0.004 0.000 0.321 57 G HA3 0.397 4.354 3.960 -0.004 0.000 0.321 57 G C -0.342 174.550 174.900 -0.012 0.000 1.412 57 G CA -0.595 44.491 45.100 -0.022 0.000 0.990 57 G HN 1.018 nan 8.290 nan 0.000 0.637 58 L N 1.985 123.202 121.223 -0.010 0.000 2.455 58 L HA 0.304 4.642 4.340 -0.004 0.000 0.272 58 L C -1.444 175.426 176.870 0.000 0.000 1.174 58 L CA -1.308 53.532 54.840 -0.001 0.000 0.869 58 L CB 0.511 42.572 42.059 0.003 0.000 1.130 58 L HN 0.376 nan 8.230 nan 0.000 0.474 59 P HA 0.140 nan 4.420 nan 0.000 0.276 59 P C -0.649 176.656 177.300 0.008 0.000 1.230 59 P CA -0.274 62.830 63.100 0.006 0.000 0.776 59 P CB 0.830 32.536 31.700 0.011 0.000 0.888 60 R N 1.271 121.774 120.500 0.005 0.000 2.637 60 R HA 0.393 4.730 4.340 -0.004 0.000 0.269 60 R C 1.305 177.610 176.300 0.009 0.000 1.089 60 R CA 0.522 56.625 56.100 0.004 0.000 1.177 60 R CB -0.209 30.092 30.300 0.000 0.000 1.091 60 R HN 0.812 nan 8.270 nan 0.000 0.540 61 G N 1.017 109.822 108.800 0.007 0.000 2.168 61 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.257 61 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.257 61 G C -0.196 174.718 174.900 0.023 0.000 0.997 61 G CA 0.143 45.250 45.100 0.012 0.000 0.708 61 G HN 0.348 nan 8.290 nan 0.000 0.520 62 R N -0.510 120.007 120.500 0.027 0.000 2.599 62 R HA 0.574 4.912 4.340 -0.004 0.000 0.295 62 R C -0.202 176.133 176.300 0.058 0.000 0.963 62 R CA -0.878 55.249 56.100 0.045 0.000 0.883 62 R CB 1.841 32.167 30.300 0.042 0.000 1.171 62 R HN 0.344 nan 8.270 nan 0.000 0.450 63 V N 5.236 125.206 119.914 0.093 0.000 2.508 63 V HA 0.330 4.447 4.120 -0.004 0.000 0.281 63 V C 0.065 176.249 176.094 0.151 0.000 1.041 63 V CA 0.015 62.402 62.300 0.144 0.000 1.016 63 V CB 0.255 32.204 31.823 0.209 0.000 0.984 63 V HN 0.544 nan 8.190 nan 0.000 0.478 64 I N 5.870 126.529 120.570 0.148 0.000 2.603 64 I HA 0.540 4.708 4.170 -0.004 0.000 0.300 64 I C -0.281 175.948 176.117 0.186 0.000 1.017 64 I CA -0.612 60.764 61.300 0.128 0.000 1.098 64 I CB 2.104 40.146 38.000 0.070 0.000 1.279 64 I HN 0.624 nan 8.210 nan 0.000 0.437 65 E N 6.145 126.438 120.200 0.154 0.000 2.199 65 E HA 0.438 4.785 4.350 -0.004 0.000 0.265 65 E C -1.497 175.172 176.600 0.114 0.000 0.882 65 E CA -0.640 55.868 56.400 0.180 0.000 0.759 65 E CB 1.570 31.378 29.700 0.179 0.000 1.148 65 E HN 0.348 nan 8.360 nan 0.000 0.412 66 I N 6.116 126.756 120.570 0.118 0.000 2.464 66 I HA 0.191 4.358 4.170 -0.004 0.000 0.277 66 I C -0.765 175.408 176.117 0.092 0.000 1.040 66 I CA -0.725 60.602 61.300 0.046 0.000 1.153 66 I CB -0.402 37.635 38.000 0.061 0.000 1.274 66 I HN 0.446 nan 8.210 nan 0.000 0.469 67 Y N 3.681 124.010 120.300 0.049 0.000 2.457 67 Y HA 0.971 5.520 4.550 -0.001 0.000 0.333 67 Y C 0.205 176.123 175.900 0.031 0.000 1.119 67 Y CA -1.399 56.723 58.100 0.036 0.000 1.143 67 Y CB 1.837 40.308 38.460 0.018 0.000 1.230 67 Y HN 0.650 nan 8.280 nan 0.000 0.469 68 G N 1.623 110.608 108.800 0.309 0.000 2.325 68 G HA2 0.401 4.358 3.960 -0.004 0.000 0.297 68 G HA3 0.401 4.358 3.960 -0.004 0.000 0.297 68 G C -3.531 171.446 174.900 0.129 0.000 1.448 68 G CA -1.377 43.844 45.100 0.201 0.000 0.838 68 G HN 0.511 nan 8.290 nan 0.000 0.579 69 P HA 0.206 nan 4.420 nan 0.000 0.272 69 P C -0.225 177.103 177.300 0.046 0.000 1.254 69 P CA -0.302 62.832 63.100 0.057 0.000 0.795 69 P CB 0.435 32.160 31.700 0.042 0.000 1.022 70 E N 0.206 120.426 120.200 0.032 0.000 2.442 70 E HA 0.002 4.350 4.350 -0.004 0.000 0.262 70 E C 0.151 176.764 176.600 0.020 0.000 1.004 70 E CA 0.648 57.063 56.400 0.024 0.000 0.928 70 E CB -0.395 29.314 29.700 0.014 0.000 0.937 70 E HN 0.364 nan 8.360 nan 0.000 0.446 71 S N 1.499 117.209 115.700 0.017 0.000 3.711 71 S HA -0.142 4.325 4.470 -0.004 0.000 0.374 71 S C 0.774 175.387 174.600 0.022 0.000 0.969 71 S CA 0.819 59.026 58.200 0.011 0.000 1.198 71 S CB -1.310 61.890 63.200 -0.000 0.000 0.903 71 S HN 0.508 nan 8.310 nan 0.000 0.493 72 S N -0.630 115.092 115.700 0.037 0.000 2.514 72 S HA 0.484 4.951 4.470 -0.004 0.000 0.223 72 S C 1.744 176.385 174.600 0.069 0.000 1.046 72 S CA 0.373 58.597 58.200 0.040 0.000 0.914 72 S CB 0.937 64.160 63.200 0.038 0.000 0.807 72 S HN 1.608 nan 8.310 nan 0.000 0.497 73 G N 1.462 110.318 108.800 0.093 0.000 2.227 73 G HA2 -0.173 3.785 3.960 -0.004 0.000 0.168 73 G HA3 -0.173 3.785 3.960 -0.004 0.000 0.168 73 G C 0.753 175.747 174.900 0.158 0.000 1.006 73 G CA 0.180 45.371 45.100 0.152 0.000 0.684 73 G HN 0.331 nan 8.290 nan 0.000 0.489 74 K N 0.494 120.965 120.400 0.119 0.000 2.000 74 K HA -0.197 4.121 4.320 -0.004 0.000 0.218 74 K C 2.889 179.565 176.600 0.128 0.000 1.053 74 K CA 2.595 58.951 56.287 0.114 0.000 0.946 74 K CB -0.632 31.926 32.500 0.097 0.000 0.723 74 K HN 0.575 nan 8.250 nan 0.000 0.446 75 T N -1.021 113.610 114.554 0.129 0.000 2.788 75 T HA -0.144 4.204 4.350 -0.004 0.000 0.268 75 T C 2.093 176.884 174.700 0.151 0.000 1.044 75 T CA 1.933 64.126 62.100 0.154 0.000 1.139 75 T CB -0.797 68.165 68.868 0.157 0.000 0.867 75 T HN 0.110 nan 8.240 nan 0.000 0.454 76 T N 1.687 116.337 114.554 0.160 0.000 2.684 76 T HA -0.080 4.267 4.350 -0.004 0.000 0.267 76 T C 2.086 176.870 174.700 0.140 0.000 1.036 76 T CA 1.395 63.602 62.100 0.178 0.000 1.148 76 T CB -0.691 68.315 68.868 0.230 0.000 0.863 76 T HN 0.264 nan 8.240 nan 0.000 0.436 77 V N 1.515 121.526 119.914 0.160 0.000 2.261 77 V HA -0.188 3.929 4.120 -0.004 0.000 0.246 77 V C 2.864 179.034 176.094 0.126 0.000 1.047 77 V CA 1.808 64.191 62.300 0.138 0.000 1.015 77 V CB -1.219 30.678 31.823 0.122 0.000 0.642 77 V HN 0.543 nan 8.190 nan 0.000 0.446 78 A N -0.348 122.543 122.820 0.119 0.000 1.892 78 A HA -0.211 4.106 4.320 -0.004 0.000 0.218 78 A C 2.194 179.841 177.584 0.106 0.000 1.188 78 A CA 2.077 54.182 52.037 0.114 0.000 0.631 78 A CB -0.621 18.466 19.000 0.146 0.000 0.822 78 A HN 0.522 nan 8.150 nan 0.000 0.447 79 L N -1.787 119.487 121.223 0.085 0.000 2.141 79 L HA -0.157 4.180 4.340 -0.004 0.000 0.209 79 L C 2.630 179.489 176.870 -0.019 0.000 1.094 79 L CA 1.085 55.928 54.840 0.006 0.000 0.763 79 L CB -0.670 41.355 42.059 -0.057 0.000 0.908 79 L HN 0.451 nan 8.230 nan 0.000 0.437 80 H N 0.009 119.057 119.070 -0.037 0.000 2.421 80 H HA -0.064 4.489 4.556 -0.004 0.000 0.298 80 H C 2.184 177.477 175.328 -0.059 0.000 1.087 80 H CA 1.341 57.344 56.048 -0.075 0.000 1.330 80 H CB 0.186 29.884 29.762 -0.107 0.000 1.388 80 H HN 0.332 nan 8.280 nan 0.000 0.526 81 A N 0.147 123.026 122.820 0.098 0.000 1.898 81 A HA -0.088 4.229 4.320 -0.004 0.000 0.216 81 A C 2.822 180.425 177.584 0.032 0.000 1.181 81 A CA 1.413 53.477 52.037 0.045 0.000 0.620 81 A CB -0.745 18.279 19.000 0.040 0.000 0.819 81 A HN 0.221 nan 8.150 nan 0.000 0.442 82 V N 0.108 120.043 119.914 0.035 0.000 2.343 82 V HA -0.266 3.852 4.120 -0.004 0.000 0.247 82 V C 3.059 179.152 176.094 -0.001 0.000 1.051 82 V CA 1.888 64.200 62.300 0.020 0.000 1.036 82 V CB -1.377 30.460 31.823 0.023 0.000 0.654 82 V HN 0.608 nan 8.190 nan 0.000 0.451 83 A N 0.748 123.563 122.820 -0.008 0.000 1.917 83 A HA -0.269 4.048 4.320 -0.004 0.000 0.219 83 A C 2.095 179.675 177.584 -0.007 0.000 1.182 83 A CA 2.329 54.355 52.037 -0.019 0.000 0.633 83 A CB -0.635 18.356 19.000 -0.015 0.000 0.819 83 A HN 0.642 nan 8.150 nan 0.000 0.448 84 N N 0.179 118.882 118.700 0.004 0.000 2.173 84 N HA -0.028 4.710 4.740 -0.004 0.000 0.184 84 N C 1.909 177.413 175.510 -0.011 0.000 1.025 84 N CA 1.466 54.511 53.050 -0.008 0.000 0.852 84 N CB -0.729 37.749 38.487 -0.015 0.000 0.998 84 N HN 0.436 nan 8.380 nan 0.000 0.427 85 A N 1.163 123.979 122.820 -0.007 0.000 2.076 85 A HA -0.167 4.150 4.320 -0.004 0.000 0.220 85 A C 2.157 179.736 177.584 -0.009 0.000 1.160 85 A CA 1.262 53.294 52.037 -0.007 0.000 0.653 85 A CB -0.385 18.613 19.000 -0.003 0.000 0.801 85 A HN 0.341 nan 8.150 nan 0.000 0.455 86 Q N -1.259 118.535 119.800 -0.011 0.000 2.134 86 Q HA 0.117 4.455 4.340 -0.004 0.000 0.195 86 Q C 2.192 178.182 176.000 -0.017 0.000 0.958 86 Q CA 0.771 56.566 55.803 -0.014 0.000 0.840 86 Q CB -0.203 28.524 28.738 -0.019 0.000 0.918 86 Q HN 0.623 nan 8.270 nan 0.000 0.467 87 A N 0.300 123.108 122.820 -0.019 0.000 2.259 87 A HA 0.050 4.367 4.320 -0.004 0.000 0.212 87 A C 1.362 178.935 177.584 -0.019 0.000 1.178 87 A CA 1.226 53.251 52.037 -0.021 0.000 0.734 87 A CB -0.244 18.742 19.000 -0.024 0.000 0.774 87 A HN 0.306 nan 8.150 nan 0.000 0.481 88 A N -1.690 121.120 122.820 -0.016 0.000 2.616 88 A HA 0.503 4.821 4.320 -0.004 0.000 0.294 88 A C 1.198 178.774 177.584 -0.013 0.000 1.091 88 A CA 0.595 52.623 52.037 -0.015 0.000 0.971 88 A CB -0.762 18.229 19.000 -0.015 0.000 1.222 88 A HN 1.791 nan 8.150 nan 0.000 0.521 89 G N -0.533 108.260 108.800 -0.013 0.000 2.289 89 G HA2 0.113 4.071 3.960 -0.004 0.000 0.280 89 G HA3 0.113 4.071 3.960 -0.004 0.000 0.280 89 G C 0.495 175.389 174.900 -0.010 0.000 1.089 89 G CA 0.367 45.460 45.100 -0.011 0.000 0.939 89 G HN 1.465 nan 8.290 nan 0.000 0.499 90 G N -1.159 107.636 108.800 -0.010 0.000 2.537 90 G HA2 0.748 4.705 3.960 -0.004 0.000 0.323 90 G HA3 0.748 4.705 3.960 -0.004 0.000 0.323 90 G C -0.309 174.587 174.900 -0.006 0.000 1.207 90 G CA -1.223 43.872 45.100 -0.008 0.000 0.976 90 G HN 0.664 nan 8.290 nan 0.000 0.487 91 I N 1.211 121.778 120.570 -0.005 0.000 2.382 91 I HA 0.484 4.651 4.170 -0.004 0.000 0.285 91 I C 0.338 176.456 176.117 0.002 0.000 1.007 91 I CA -0.664 60.635 61.300 -0.002 0.000 1.142 91 I CB 1.733 39.732 38.000 -0.003 0.000 1.289 91 I HN 0.508 nan 8.210 nan 0.000 0.453 92 A N 5.261 128.086 122.820 0.008 0.000 2.305 92 A HA 0.912 5.230 4.320 -0.004 0.000 0.322 92 A C -0.345 177.262 177.584 0.039 0.000 1.187 92 A CA -0.466 51.585 52.037 0.022 0.000 0.825 92 A CB 1.228 20.245 19.000 0.029 0.000 1.164 92 A HN 0.781 nan 8.150 nan 0.000 0.498 93 A N 1.392 124.240 122.820 0.047 0.000 2.343 93 A HA 0.715 5.033 4.320 -0.004 0.000 0.316 93 A C -1.270 176.381 177.584 0.112 0.000 1.104 93 A CA -0.348 51.727 52.037 0.063 0.000 0.768 93 A CB 0.691 19.700 19.000 0.015 0.000 1.213 93 A HN 1.086 nan 8.150 nan 0.000 0.456 94 F N 4.059 123.994 119.950 -0.026 0.000 2.403 94 F HA 0.461 4.985 4.527 -0.004 0.000 0.355 94 F C -0.262 175.532 175.800 -0.010 0.000 1.119 94 F CA -0.876 57.111 58.000 -0.021 0.000 1.007 94 F CB 1.183 40.179 39.000 -0.008 0.000 1.194 94 F HN 0.401 nan 8.300 nan 0.000 0.443 95 I N 4.546 124.919 120.570 -0.328 0.000 2.204 95 I HA 0.035 4.203 4.170 -0.004 0.000 0.291 95 I C 0.158 176.138 176.117 -0.228 0.000 1.153 95 I CA -0.261 60.921 61.300 -0.197 0.000 1.546 95 I CB -1.289 36.606 38.000 -0.175 0.000 1.490 95 I HN 0.520 nan 8.210 nan 0.000 0.697 96 D N 3.938 124.314 120.400 -0.039 0.000 2.487 96 D HA 0.251 4.889 4.640 -0.004 0.000 0.243 96 D C 0.744 177.132 176.300 0.147 0.000 1.154 96 D CA 0.330 54.405 54.000 0.125 0.000 0.876 96 D CB 1.037 42.071 40.800 0.390 0.000 1.161 96 D HN 0.557 nan 8.370 nan 0.000 0.478 97 A N 3.934 126.809 122.820 0.091 0.000 2.661 97 A HA 0.136 4.453 4.320 -0.004 0.000 0.278 97 A C 1.041 178.525 177.584 -0.166 0.000 1.090 97 A CA -0.388 51.667 52.037 0.031 0.000 0.969 97 A CB 0.386 19.384 19.000 -0.004 0.000 1.240 97 A HN 0.514 nan 8.150 nan 0.000 0.578 98 E N -0.185 119.968 120.200 -0.077 0.000 2.453 98 E HA 0.110 4.457 4.350 -0.004 0.000 0.211 98 E C -0.597 175.956 176.600 -0.078 0.000 0.897 98 E CA 0.203 56.521 56.400 -0.137 0.000 1.063 98 E CB -0.174 29.531 29.700 0.008 0.000 1.080 98 E HN 0.781 nan 8.360 nan 0.000 0.512 99 H N -0.594 118.526 119.070 0.083 0.000 2.692 99 H HA -0.214 4.341 4.556 -0.002 0.000 0.316 99 H C 0.763 176.125 175.328 0.056 0.000 1.176 99 H CA 0.072 56.161 56.048 0.069 0.000 1.142 99 H CB -1.279 28.509 29.762 0.045 0.000 1.475 99 H HN 0.235 nan 8.280 nan 0.000 0.423 100 A N 0.434 123.356 122.820 0.170 0.000 2.026 100 A HA 0.195 4.512 4.320 -0.004 0.000 0.198 100 A C 0.920 178.541 177.584 0.061 0.000 1.390 100 A CA 0.044 52.137 52.037 0.093 0.000 0.915 100 A CB 0.474 19.515 19.000 0.068 0.000 0.974 100 A HN 0.235 nan 8.150 nan 0.000 0.477 101 L N 1.796 123.067 121.223 0.079 0.000 2.742 101 L HA 0.023 4.361 4.340 -0.004 0.000 0.297 101 L C -0.711 176.134 176.870 -0.042 0.000 1.238 101 L CA 0.607 55.431 54.840 -0.028 0.000 0.895 101 L CB -0.328 41.637 42.059 -0.157 0.000 1.166 101 L HN 0.325 nan 8.230 nan 0.000 0.494 102 D N 6.512 126.887 120.400 -0.043 0.000 2.381 102 D HA 0.391 5.028 4.640 -0.004 0.000 0.235 102 D C -2.077 174.219 176.300 -0.007 0.000 1.068 102 D CA -2.053 51.938 54.000 -0.014 0.000 0.832 102 D CB 1.985 42.786 40.800 0.002 0.000 1.101 102 D HN 0.348 nan 8.370 nan 0.000 0.515 103 P HA -0.091 nan 4.420 nan 0.000 0.214 103 P C 1.106 178.393 177.300 -0.022 0.000 1.162 103 P CA 0.765 63.838 63.100 -0.046 0.000 0.879 103 P CB 0.469 32.143 31.700 -0.044 0.000 0.786 104 E N -1.266 118.936 120.200 0.002 0.000 2.147 104 E HA -0.237 4.110 4.350 -0.004 0.000 0.199 104 E C 2.005 178.627 176.600 0.036 0.000 1.005 104 E CA 1.419 57.826 56.400 0.012 0.000 0.810 104 E CB -0.920 28.794 29.700 0.023 0.000 0.736 104 E HN 0.422 nan 8.360 nan 0.000 0.460 105 Y N 0.515 120.771 120.300 -0.074 0.000 2.314 105 Y HA 0.058 4.606 4.550 -0.003 0.000 0.294 105 Y C 2.183 178.016 175.900 -0.111 0.000 1.119 105 Y CA 1.026 59.076 58.100 -0.083 0.000 1.179 105 Y CB -0.254 38.161 38.460 -0.075 0.000 1.025 105 Y HN -0.007 nan 8.280 nan 0.000 0.541 106 A N 1.210 123.999 122.820 -0.053 0.000 1.834 106 A HA -0.216 4.102 4.320 -0.004 0.000 0.216 106 A C 2.347 179.805 177.584 -0.209 0.000 1.203 106 A CA 3.040 54.977 52.037 -0.166 0.000 0.621 106 A CB -1.570 17.354 19.000 -0.126 0.000 0.841 106 A HN 0.427 nan 8.150 nan 0.000 0.446 107 K N 0.106 120.422 120.400 -0.140 0.000 2.228 107 K HA -0.178 4.140 4.320 -0.004 0.000 0.205 107 K C 1.917 178.429 176.600 -0.147 0.000 1.045 107 K CA 2.330 58.544 56.287 -0.122 0.000 0.931 107 K CB -0.785 31.665 32.500 -0.083 0.000 0.727 107 K HN 0.603 nan 8.250 nan 0.000 0.458 108 K N -0.332 119.954 120.400 -0.190 0.000 2.505 108 K HA 0.200 4.517 4.320 -0.004 0.000 0.192 108 K C 0.947 177.384 176.600 -0.272 0.000 1.025 108 K CA 0.238 56.405 56.287 -0.200 0.000 1.086 108 K CB -0.097 32.290 32.500 -0.188 0.000 0.840 108 K HN 0.434 nan 8.250 nan 0.000 0.514 109 L N -1.486 119.544 121.223 -0.320 0.000 2.858 109 L HA 0.249 4.587 4.340 -0.004 0.000 0.251 109 L C 0.834 177.572 176.870 -0.221 0.000 1.149 109 L CA 0.327 54.948 54.840 -0.364 0.000 0.955 109 L CB 1.156 42.853 42.059 -0.604 0.000 1.289 109 L HN 0.362 nan 8.230 nan 0.000 0.542 110 G N 0.290 108.993 108.800 -0.162 0.000 2.175 110 G HA2 -0.197 3.761 3.960 -0.004 0.000 0.182 110 G HA3 -0.197 3.761 3.960 -0.004 0.000 0.182 110 G C 0.034 174.880 174.900 -0.090 0.000 1.003 110 G CA -0.309 44.730 45.100 -0.101 0.000 0.666 110 G HN 0.002 nan 8.290 nan 0.000 0.506 111 V N 1.780 121.626 119.914 -0.113 0.000 2.488 111 V HA 0.344 4.462 4.120 -0.004 0.000 0.277 111 V C 0.524 176.572 176.094 -0.076 0.000 1.046 111 V CA -0.261 61.983 62.300 -0.092 0.000 0.986 111 V CB 1.670 33.424 31.823 -0.115 0.000 0.989 111 V HN 0.284 nan 8.190 nan 0.000 0.475 112 D N 4.250 124.616 120.400 -0.056 0.000 2.671 112 D HA 0.010 4.648 4.640 -0.004 0.000 0.228 112 D C 1.686 177.958 176.300 -0.047 0.000 1.102 112 D CA 0.498 54.470 54.000 -0.047 0.000 1.044 112 D CB 0.406 41.185 40.800 -0.035 0.000 1.113 112 D HN 0.831 nan 8.370 nan 0.000 0.480 113 T N -0.363 114.156 114.554 -0.059 0.000 2.531 113 T HA -0.328 4.020 4.350 -0.004 0.000 0.261 113 T C 1.463 176.138 174.700 -0.042 0.000 1.141 113 T CA 1.442 63.507 62.100 -0.059 0.000 1.176 113 T CB -0.317 68.512 68.868 -0.064 0.000 0.863 113 T HN 0.218 nan 8.240 nan 0.000 0.424 114 D N 2.291 122.670 120.400 -0.036 0.000 2.242 114 D HA -0.140 4.498 4.640 -0.004 0.000 0.190 114 D C 1.887 178.174 176.300 -0.021 0.000 1.012 114 D CA 2.172 56.156 54.000 -0.026 0.000 0.875 114 D CB -0.585 40.200 40.800 -0.024 0.000 0.922 114 D HN 0.739 nan 8.370 nan 0.000 0.448 115 S N -0.296 115.391 115.700 -0.021 0.000 2.519 115 S HA 0.338 4.806 4.470 -0.004 0.000 0.245 115 S C 0.192 174.785 174.600 -0.012 0.000 1.152 115 S CA -0.660 57.531 58.200 -0.015 0.000 1.175 115 S CB -0.113 63.078 63.200 -0.015 0.000 0.829 115 S HN 0.178 nan 8.310 nan 0.000 0.472 116 L N 1.931 123.146 121.223 -0.012 0.000 2.305 116 L HA 0.549 4.886 4.340 -0.004 0.000 0.284 116 L C -0.834 176.045 176.870 0.015 0.000 1.013 116 L CA -1.097 53.741 54.840 -0.003 0.000 0.819 116 L CB 1.365 43.410 42.059 -0.022 0.000 1.227 116 L HN 0.343 nan 8.230 nan 0.000 0.417 117 L N 5.920 127.161 121.223 0.030 0.000 2.360 117 L HA 0.302 4.639 4.340 -0.004 0.000 0.276 117 L C -0.599 176.317 176.870 0.077 0.000 1.121 117 L CA -0.372 54.491 54.840 0.039 0.000 0.845 117 L CB 1.224 43.301 42.059 0.029 0.000 1.143 117 L HN 0.362 nan 8.230 nan 0.000 0.452 118 V N 2.680 122.637 119.914 0.072 0.000 2.409 118 V HA 0.250 4.367 4.120 -0.004 0.000 0.290 118 V C -0.049 176.092 176.094 0.079 0.000 1.017 118 V CA -0.382 61.987 62.300 0.115 0.000 0.841 118 V CB 1.670 33.552 31.823 0.099 0.000 1.003 118 V HN 0.791 nan 8.190 nan 0.000 0.426 119 S N 4.209 119.955 115.700 0.076 0.000 2.449 119 S HA 0.469 4.936 4.470 -0.004 0.000 0.310 119 S C -0.310 174.323 174.600 0.054 0.000 1.096 119 S CA -0.580 57.647 58.200 0.045 0.000 1.095 119 S CB 1.250 64.465 63.200 0.024 0.000 1.007 119 S HN 0.756 nan 8.310 nan 0.000 0.474 120 Q N 4.437 124.262 119.800 0.041 0.000 2.834 120 Q HA 0.280 4.618 4.340 -0.004 0.000 0.271 120 Q C -2.272 173.765 176.000 0.061 0.000 1.196 120 Q CA -1.783 54.054 55.803 0.056 0.000 1.063 120 Q CB 0.454 29.181 28.738 -0.018 0.000 1.265 120 Q HN 0.523 nan 8.270 nan 0.000 0.526 121 P HA -0.140 nan 4.420 nan 0.000 0.272 121 P C 0.006 177.349 177.300 0.071 0.000 1.225 121 P CA 0.335 63.467 63.100 0.054 0.000 0.800 121 P CB 0.803 32.529 31.700 0.043 0.000 0.894 122 D N -1.941 118.490 120.400 0.051 0.000 2.531 122 D HA 0.028 4.665 4.640 -0.004 0.000 0.263 122 D C 0.602 176.927 176.300 0.042 0.000 1.057 122 D CA 0.918 54.949 54.000 0.051 0.000 0.909 122 D CB 0.118 40.940 40.800 0.036 0.000 1.236 122 D HN 0.497 nan 8.370 nan 0.000 0.494 123 T N -2.732 111.841 114.554 0.033 0.000 2.932 123 T HA 0.532 4.879 4.350 -0.004 0.000 0.289 123 T C 1.337 176.052 174.700 0.025 0.000 1.039 123 T CA -0.382 61.733 62.100 0.025 0.000 1.024 123 T CB 2.086 70.966 68.868 0.020 0.000 1.090 123 T HN -0.075 nan 8.240 nan 0.000 0.496 124 G N 0.404 109.216 108.800 0.021 0.000 2.432 124 G HA2 -0.107 3.850 3.960 -0.004 0.000 0.219 124 G HA3 -0.107 3.850 3.960 -0.004 0.000 0.219 124 G C 1.060 175.974 174.900 0.024 0.000 1.135 124 G CA 0.666 45.779 45.100 0.022 0.000 0.767 124 G HN 0.801 nan 8.290 nan 0.000 0.550 125 E N -0.038 120.174 120.200 0.020 0.000 2.047 125 E HA -0.089 4.258 4.350 -0.004 0.000 0.191 125 E C 2.410 179.022 176.600 0.019 0.000 0.987 125 E CA 1.179 57.590 56.400 0.018 0.000 0.799 125 E CB -0.311 29.397 29.700 0.014 0.000 0.752 125 E HN 0.598 nan 8.360 nan 0.000 0.449 126 Q N 0.396 120.208 119.800 0.019 0.000 2.135 126 Q HA -0.221 4.116 4.340 -0.004 0.000 0.204 126 Q C 1.990 178.002 176.000 0.019 0.000 0.981 126 Q CA 1.691 57.505 55.803 0.018 0.000 0.856 126 Q CB -0.162 28.588 28.738 0.020 0.000 0.902 126 Q HN 0.291 nan 8.270 nan 0.000 0.425 127 A N 0.847 123.681 122.820 0.024 0.000 1.845 127 A HA -0.146 4.171 4.320 -0.004 0.000 0.215 127 A C 2.021 179.620 177.584 0.024 0.000 1.195 127 A CA 1.322 53.373 52.037 0.023 0.000 0.616 127 A CB -0.893 18.124 19.000 0.029 0.000 0.832 127 A HN 0.473 nan 8.150 nan 0.000 0.443 128 L N -0.532 120.714 121.223 0.039 0.000 2.349 128 L HA -0.158 4.179 4.340 -0.004 0.000 0.220 128 L C 2.459 179.346 176.870 0.030 0.000 1.130 128 L CA 0.784 55.654 54.840 0.051 0.000 0.791 128 L CB -0.373 41.719 42.059 0.054 0.000 0.918 128 L HN 0.421 nan 8.230 nan 0.000 0.444 129 E N 0.296 120.507 120.200 0.019 0.000 2.035 129 E HA -0.100 4.248 4.350 -0.004 0.000 0.191 129 E C 2.039 178.642 176.600 0.006 0.000 0.966 129 E CA 0.931 57.338 56.400 0.011 0.000 0.823 129 E CB -0.379 29.327 29.700 0.010 0.000 0.791 129 E HN 0.464 nan 8.360 nan 0.000 0.459 130 I N -0.206 120.367 120.570 0.005 0.000 2.761 130 I HA -0.159 4.008 4.170 -0.004 0.000 0.266 130 I C 1.781 177.893 176.117 -0.008 0.000 1.239 130 I CA 1.581 62.881 61.300 0.000 0.000 1.451 130 I CB -0.429 37.574 38.000 0.004 0.000 1.096 130 I HN -0.023 nan 8.210 nan 0.000 0.465 131 A N 0.967 123.781 122.820 -0.011 0.000 1.881 131 A HA -0.093 4.225 4.320 -0.004 0.000 0.210 131 A C 2.172 179.743 177.584 -0.022 0.000 1.239 131 A CA 0.953 52.973 52.037 -0.029 0.000 0.629 131 A CB -1.083 17.894 19.000 -0.039 0.000 0.906 131 A HN 0.566 nan 8.150 nan 0.000 0.460 132 D N -0.341 120.056 120.400 -0.006 0.000 2.182 132 D HA -0.195 4.443 4.640 -0.004 0.000 0.201 132 D C 1.797 178.092 176.300 -0.007 0.000 0.986 132 D CA 1.511 55.509 54.000 -0.004 0.000 0.847 132 D CB -0.149 40.653 40.800 0.003 0.000 0.942 132 D HN 0.441 nan 8.370 nan 0.000 0.467 133 M N -0.524 119.073 119.600 -0.006 0.000 2.236 133 M HA -0.101 4.376 4.480 -0.004 0.000 0.266 133 M C 1.997 178.292 176.300 -0.008 0.000 1.070 133 M CA 0.452 55.749 55.300 -0.005 0.000 1.137 133 M CB 0.109 32.707 32.600 -0.002 0.000 1.378 133 M HN 0.021 nan 8.290 nan 0.000 0.426 134 L N -0.428 120.788 121.223 -0.011 0.000 2.141 134 L HA -0.105 4.232 4.340 -0.004 0.000 0.209 134 L C 2.103 178.964 176.870 -0.015 0.000 1.094 134 L CA 1.299 56.132 54.840 -0.013 0.000 0.763 134 L CB -0.642 41.408 42.059 -0.016 0.000 0.908 134 L HN 0.099 nan 8.230 nan 0.000 0.437 135 V N -0.743 119.159 119.914 -0.019 0.000 2.358 135 V HA -0.247 3.870 4.120 -0.004 0.000 0.246 135 V C 2.554 178.640 176.094 -0.013 0.000 1.047 135 V CA 1.507 63.795 62.300 -0.020 0.000 1.035 135 V CB -0.634 31.175 31.823 -0.022 0.000 0.658 135 V HN 0.405 nan 8.190 nan 0.000 0.452 136 R N 1.175 121.669 120.500 -0.010 0.000 2.120 136 R HA -0.129 4.209 4.340 -0.004 0.000 0.234 136 R C 2.426 178.722 176.300 -0.006 0.000 1.123 136 R CA 1.537 57.633 56.100 -0.007 0.000 0.975 136 R CB -0.611 29.686 30.300 -0.005 0.000 0.866 136 R HN 0.691 nan 8.270 nan 0.000 0.446 137 S N 0.129 115.826 115.700 -0.006 0.000 2.528 137 S HA -0.063 4.405 4.470 -0.004 0.000 0.244 137 S C 1.565 176.162 174.600 -0.005 0.000 0.982 137 S CA 0.688 58.885 58.200 -0.005 0.000 0.953 137 S CB -0.398 62.799 63.200 -0.005 0.000 0.754 137 S HN 0.543 nan 8.310 nan 0.000 0.529 138 G N 0.530 109.326 108.800 -0.006 0.000 2.269 138 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.277 138 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.277 138 G C 0.758 175.655 174.900 -0.005 0.000 1.008 138 G CA 0.393 45.490 45.100 -0.005 0.000 0.774 138 G HN 1.249 nan 8.290 nan 0.000 0.511 139 A N -1.046 121.770 122.820 -0.006 0.000 2.035 139 A HA 0.630 4.947 4.320 -0.004 0.000 0.208 139 A C 1.297 178.877 177.584 -0.006 0.000 1.206 139 A CA 0.456 52.489 52.037 -0.006 0.000 0.773 139 A CB 0.188 19.185 19.000 -0.005 0.000 0.878 139 A HN 0.401 nan 8.150 nan 0.000 0.469 140 L N 0.892 122.110 121.223 -0.008 0.000 2.467 140 L HA 0.187 4.525 4.340 -0.004 0.000 0.270 140 L C 0.199 177.063 176.870 -0.010 0.000 1.205 140 L CA 0.748 55.583 54.840 -0.010 0.000 0.828 140 L CB 0.339 42.390 42.059 -0.015 0.000 1.101 140 L HN 0.320 nan 8.230 nan 0.000 0.479 141 D N 0.554 120.948 120.400 -0.010 0.000 2.482 141 D HA 0.309 4.946 4.640 -0.004 0.000 0.251 141 D C 0.199 176.492 176.300 -0.012 0.000 1.073 141 D CA 0.279 54.273 54.000 -0.009 0.000 0.892 141 D CB 1.307 42.102 40.800 -0.007 0.000 1.202 141 D HN 0.360 nan 8.370 nan 0.000 0.496 142 I N 0.515 121.077 120.570 -0.013 0.000 2.752 142 I HA 0.444 4.611 4.170 -0.004 0.000 0.295 142 I C -2.050 174.052 176.117 -0.025 0.000 1.219 142 I CA -0.985 60.304 61.300 -0.018 0.000 1.030 142 I CB 2.390 40.387 38.000 -0.004 0.000 1.259 142 I HN -0.212 nan 8.210 nan 0.000 0.423 143 I N 8.037 128.571 120.570 -0.060 0.000 2.548 143 I HA 0.497 4.664 4.170 -0.004 0.000 0.287 143 I C -1.931 174.088 176.117 -0.163 0.000 1.103 143 I CA -0.561 60.685 61.300 -0.091 0.000 1.049 143 I CB 1.844 39.776 38.000 -0.114 0.000 1.232 143 I HN 0.415 nan 8.210 nan 0.000 0.429 144 V N 8.398 128.221 119.914 -0.150 0.000 2.555 144 V HA 0.612 4.730 4.120 -0.004 0.000 0.302 144 V C -0.746 175.077 176.094 -0.451 0.000 1.038 144 V CA -0.395 61.765 62.300 -0.233 0.000 0.887 144 V CB 1.932 33.734 31.823 -0.034 0.000 0.991 144 V HN 0.614 nan 8.190 nan 0.000 0.434 145 I N 5.721 126.013 120.570 -0.462 0.000 2.355 145 I HA 0.398 4.565 4.170 -0.004 0.000 0.288 145 I C -0.497 175.435 176.117 -0.310 0.000 0.999 145 I CA -0.467 60.581 61.300 -0.419 0.000 1.163 145 I CB 1.554 39.370 38.000 -0.307 0.000 1.316 145 I HN 0.575 nan 8.210 nan 0.000 0.454 146 D N 4.775 124.920 120.400 -0.425 0.000 2.308 146 D HA 0.140 4.778 4.640 -0.004 0.000 0.251 146 D C 0.052 176.318 176.300 -0.058 0.000 1.127 146 D CA 0.524 54.407 54.000 -0.195 0.000 0.876 146 D CB 1.087 41.804 40.800 -0.138 0.000 1.176 146 D HN 0.542 nan 8.370 nan 0.000 0.446 147 S N 1.996 117.702 115.700 0.011 0.000 3.727 147 S HA -0.134 4.333 4.470 -0.004 0.000 0.444 147 S C 1.503 176.126 174.600 0.039 0.000 0.867 147 S CA 0.169 58.385 58.200 0.028 0.000 1.324 147 S CB -1.091 62.110 63.200 0.002 0.000 0.890 147 S HN 0.460 nan 8.310 nan 0.000 0.599 148 V N 0.445 120.402 119.914 0.073 0.000 2.495 148 V HA -0.404 3.714 4.120 -0.004 0.000 0.260 148 V C 2.522 178.625 176.094 0.015 0.000 1.097 148 V CA 2.740 65.072 62.300 0.053 0.000 1.105 148 V CB -1.040 30.798 31.823 0.025 0.000 0.678 148 V HN 0.972 nan 8.190 nan 0.000 0.469 149 A N -0.282 122.545 122.820 0.011 0.000 1.872 149 A HA -0.002 4.315 4.320 -0.004 0.000 0.214 149 A C 2.415 179.995 177.584 -0.008 0.000 1.187 149 A CA 1.690 53.725 52.037 -0.002 0.000 0.614 149 A CB -0.728 18.270 19.000 -0.003 0.000 0.826 149 A HN 0.613 nan 8.150 nan 0.000 0.442 150 A N -0.809 122.004 122.820 -0.011 0.000 2.070 150 A HA 0.100 4.418 4.320 -0.004 0.000 0.220 150 A C 0.884 178.462 177.584 -0.011 0.000 1.159 150 A CA 0.691 52.712 52.037 -0.025 0.000 0.656 150 A CB -0.516 18.454 19.000 -0.050 0.000 0.800 150 A HN 0.345 nan 8.150 nan 0.000 0.453 151 L N 1.701 122.927 121.223 0.004 0.000 2.450 151 L HA 0.093 4.431 4.340 -0.004 0.000 0.256 151 L C 0.432 177.305 176.870 0.006 0.000 1.374 151 L CA 0.034 54.882 54.840 0.013 0.000 1.210 151 L CB -1.157 40.918 42.059 0.028 0.000 1.394 151 L HN 0.291 nan 8.230 nan 0.000 0.438 152 V N 0.880 120.796 119.914 0.003 0.000 2.686 152 V HA 0.580 4.698 4.120 -0.004 0.000 0.295 152 V C -2.068 174.030 176.094 0.007 0.000 1.057 152 V CA -2.012 60.290 62.300 0.002 0.000 1.012 152 V CB 0.661 32.484 31.823 -0.000 0.000 1.006 152 V HN 0.318 nan 8.190 nan 0.000 0.477 153 P HA 0.270 nan 4.420 nan 0.000 0.275 153 P C 0.577 177.883 177.300 0.009 0.000 1.270 153 P CA -0.401 62.703 63.100 0.007 0.000 0.791 153 P CB 0.524 32.227 31.700 0.005 0.000 1.089 154 R N 1.000 121.506 120.500 0.009 0.000 2.082 154 R HA -0.071 4.266 4.340 -0.004 0.000 0.234 154 R C 1.071 177.376 176.300 0.008 0.000 1.136 154 R CA 1.952 58.058 56.100 0.010 0.000 0.935 154 R CB -1.273 29.032 30.300 0.009 0.000 0.842 154 R HN 0.574 nan 8.270 nan 0.000 0.430 155 A N -0.526 122.298 122.820 0.007 0.000 2.267 155 A HA 0.178 4.496 4.320 -0.004 0.000 0.276 155 A C 0.829 178.416 177.584 0.005 0.000 1.336 155 A CA 0.529 52.569 52.037 0.006 0.000 0.815 155 A CB -0.122 18.881 19.000 0.004 0.000 1.256 155 A HN 0.636 nan 8.150 nan 0.000 0.512 156 E N -2.618 117.584 120.200 0.004 0.000 4.625 156 E HA -0.254 4.093 4.350 -0.004 0.000 0.165 156 E C 1.038 177.640 176.600 0.004 0.000 1.173 156 E CA 1.619 58.021 56.400 0.003 0.000 2.452 156 E CB -1.628 28.073 29.700 0.002 0.000 1.745 156 E HN 0.541 nan 8.360 nan 0.000 0.486 157 I N 0.716 121.289 120.570 0.006 0.000 2.830 157 I HA -0.109 4.058 4.170 -0.004 0.000 0.263 157 I C 2.492 178.614 176.117 0.009 0.000 1.230 157 I CA 1.579 62.884 61.300 0.008 0.000 1.480 157 I CB -0.335 37.672 38.000 0.012 0.000 1.095 157 I HN 0.503 nan 8.210 nan 0.000 0.455 158 E N 0.729 120.933 120.200 0.007 0.000 2.520 158 E HA 0.512 4.860 4.350 -0.004 0.000 0.201 158 E C 0.949 177.552 176.600 0.005 0.000 0.894 158 E CA 0.726 57.130 56.400 0.007 0.000 1.161 158 E CB 0.428 30.132 29.700 0.007 0.000 1.137 158 E HN 0.409 nan 8.360 nan 0.000 0.510 166 V N 2.916 122.829 119.914 -0.001 0.000 2.356 166 V HA 0.488 4.606 4.120 -0.004 0.000 0.244 166 V C 1.243 177.337 176.094 -0.000 0.000 1.120 166 V CA 1.587 63.886 62.300 -0.001 0.000 1.181 166 V CB -1.187 30.635 31.823 -0.000 0.000 1.244 166 V HN 2.300 nan 8.190 nan 0.000 0.487 167 G N 2.764 111.563 108.800 -0.000 0.000 2.593 167 G HA2 0.282 4.240 3.960 -0.004 0.000 0.237 167 G HA3 0.282 4.240 3.960 -0.004 0.000 0.237 167 G C -0.624 174.275 174.900 -0.000 0.000 1.312 167 G CA -0.334 44.766 45.100 0.000 0.000 0.896 167 G HN 2.155 nan 8.290 nan 0.000 0.574 168 L N -2.199 119.024 121.223 0.000 0.000 2.940 168 L HA 0.874 5.211 4.340 -0.004 0.000 0.270 168 L C 1.061 177.931 176.870 0.000 0.000 1.030 168 L CA 0.825 55.665 54.840 -0.001 0.000 0.928 168 L CB 0.932 42.990 42.059 -0.001 0.000 1.506 168 L HN 1.839 nan 8.230 nan 0.000 0.405 169 Q N 0.891 120.690 119.800 -0.002 0.000 2.376 169 Q HA 0.283 4.620 4.340 -0.004 0.000 0.206 169 Q C 1.570 177.569 176.000 -0.002 0.000 0.921 169 Q CA 1.393 57.196 55.803 -0.002 0.000 0.911 169 Q CB 0.271 29.007 28.738 -0.004 0.000 1.032 169 Q HN 1.855 nan 8.270 nan 0.000 0.510 170 A N 0.982 123.800 122.820 -0.002 0.000 2.245 170 A HA -0.149 4.169 4.320 -0.004 0.000 0.217 170 A C 2.265 179.856 177.584 0.012 0.000 1.171 170 A CA 1.730 53.768 52.037 0.001 0.000 0.688 170 A CB -0.801 18.201 19.000 0.002 0.000 0.781 170 A HN 0.555 nan 8.150 nan 0.000 0.479 171 R N -1.061 119.446 120.500 0.011 0.000 2.146 171 R HA 0.343 4.681 4.340 -0.004 0.000 0.206 171 R C 1.942 178.252 176.300 0.017 0.000 1.049 171 R CA 1.013 57.123 56.100 0.018 0.000 1.029 171 R CB -1.310 28.998 30.300 0.013 0.000 0.949 171 R HN 0.530 nan 8.270 nan 0.000 0.471 172 L N 0.314 121.542 121.223 0.009 0.000 2.129 172 L HA -0.129 4.209 4.340 -0.004 0.000 0.212 172 L C 2.188 179.059 176.870 0.003 0.000 1.087 172 L CA 1.968 56.812 54.840 0.007 0.000 0.757 172 L CB -0.174 41.887 42.059 0.005 0.000 0.896 172 L HN 0.328 nan 8.230 nan 0.000 0.434 173 M N -1.976 117.622 119.600 -0.003 0.000 2.248 173 M HA -0.055 4.422 4.480 -0.004 0.000 0.265 173 M C 2.382 178.690 176.300 0.014 0.000 1.079 173 M CA 1.262 56.550 55.300 -0.021 0.000 1.150 173 M CB -0.958 31.615 32.600 -0.046 0.000 1.366 173 M HN 0.217 nan 8.290 nan 0.000 0.433 174 S N 0.453 116.189 115.700 0.060 0.000 2.368 174 S HA -0.137 4.330 4.470 -0.004 0.000 0.225 174 S C 1.883 176.526 174.600 0.072 0.000 1.030 174 S CA 0.972 59.250 58.200 0.129 0.000 0.999 174 S CB -0.136 63.131 63.200 0.111 0.000 0.844 174 S HN 0.429 nan 8.310 nan 0.000 0.459 175 Q N 1.314 121.135 119.800 0.034 0.000 1.967 175 Q HA -0.025 4.312 4.340 -0.004 0.000 0.202 175 Q C 2.631 178.624 176.000 -0.011 0.000 0.985 175 Q CA 1.665 57.477 55.803 0.015 0.000 0.839 175 Q CB -0.993 27.752 28.738 0.012 0.000 0.906 175 Q HN 0.559 nan 8.270 nan 0.000 0.423 176 A N 0.930 123.743 122.820 -0.013 0.000 1.940 176 A HA -0.159 4.159 4.320 -0.004 0.000 0.219 176 A C 2.120 179.667 177.584 -0.061 0.000 1.176 176 A CA 1.178 53.204 52.037 -0.018 0.000 0.631 176 A CB -0.482 18.523 19.000 0.010 0.000 0.814 176 A HN 0.248 nan 8.150 nan 0.000 0.446 177 L N -0.260 120.893 121.223 -0.117 0.000 2.093 177 L HA -0.077 4.261 4.340 -0.004 0.000 0.208 177 L C 2.496 179.077 176.870 -0.481 0.000 1.085 177 L CA 1.853 56.509 54.840 -0.307 0.000 0.755 177 L CB -1.083 40.743 42.059 -0.388 0.000 0.904 177 L HN 0.525 nan 8.230 nan 0.000 0.435 178 R N 0.419 120.743 120.500 -0.294 0.000 2.080 178 R HA -0.222 4.115 4.340 -0.004 0.000 0.236 178 R C 2.314 178.542 176.300 -0.120 0.000 1.137 178 R CA 2.400 58.397 56.100 -0.172 0.000 0.943 178 R CB -0.066 30.238 30.300 0.007 0.000 0.846 178 R HN 0.305 nan 8.270 nan 0.000 0.431 179 K N 0.904 121.259 120.400 -0.075 0.000 2.057 179 K HA -0.076 4.241 4.320 -0.004 0.000 0.206 179 K C 1.951 178.520 176.600 -0.052 0.000 1.050 179 K CA 1.604 57.865 56.287 -0.044 0.000 0.935 179 K CB -0.722 31.765 32.500 -0.023 0.000 0.715 179 K HN 0.417 nan 8.250 nan 0.000 0.439 180 M N 0.620 120.179 119.600 -0.069 0.000 2.419 180 M HA -0.079 4.399 4.480 -0.004 0.000 0.264 180 M C 1.858 178.122 176.300 -0.061 0.000 1.082 180 M CA 1.455 56.727 55.300 -0.047 0.000 1.119 180 M CB 0.009 32.603 32.600 -0.011 0.000 1.398 180 M HN 0.405 nan 8.290 nan 0.000 0.453 181 T N 0.141 114.613 114.554 -0.136 0.000 2.708 181 T HA -0.077 4.271 4.350 -0.004 0.000 0.266 181 T C 1.573 176.252 174.700 -0.035 0.000 1.037 181 T CA 1.626 63.657 62.100 -0.114 0.000 1.146 181 T CB -0.644 68.079 68.868 -0.242 0.000 0.865 181 T HN 0.653 nan 8.240 nan 0.000 0.435 182 G N 0.711 109.492 108.800 -0.032 0.000 2.471 182 G HA2 0.078 4.035 3.960 -0.004 0.000 0.219 182 G HA3 0.078 4.035 3.960 -0.004 0.000 0.219 182 G C 1.707 176.606 174.900 -0.002 0.000 1.125 182 G CA 0.858 45.958 45.100 -0.000 0.000 0.775 182 G HN 0.562 nan 8.290 nan 0.000 0.548 183 A N 1.375 124.189 122.820 -0.011 0.000 1.835 183 A HA 0.032 4.350 4.320 -0.004 0.000 0.215 183 A C 2.224 179.806 177.584 -0.003 0.000 1.199 183 A CA 1.763 53.795 52.037 -0.007 0.000 0.615 183 A CB -0.621 18.373 19.000 -0.012 0.000 0.838 183 A HN 0.499 nan 8.150 nan 0.000 0.444 184 L N 0.186 121.407 121.223 -0.004 0.000 2.549 184 L HA 0.053 4.390 4.340 -0.004 0.000 0.229 184 L C 2.356 179.230 176.870 0.007 0.000 1.158 184 L CA 1.612 56.451 54.840 -0.001 0.000 0.842 184 L CB -2.329 39.728 42.059 -0.003 0.000 0.952 184 L HN 0.468 nan 8.230 nan 0.000 0.452 185 N N 2.309 121.016 118.700 0.011 0.000 2.058 185 N HA -0.215 4.523 4.740 -0.004 0.000 0.191 185 N C 1.479 176.997 175.510 0.014 0.000 1.037 185 N CA 1.585 54.646 53.050 0.018 0.000 0.848 185 N CB -1.085 37.416 38.487 0.024 0.000 1.021 185 N HN 0.769 nan 8.380 nan 0.000 0.422 186 N N -1.614 117.092 118.700 0.010 0.000 2.376 186 N HA 0.265 5.002 4.740 -0.004 0.000 0.249 186 N C 0.423 175.935 175.510 0.004 0.000 1.140 186 N CA 0.406 53.460 53.050 0.007 0.000 0.870 186 N CB 1.039 39.531 38.487 0.007 0.000 1.124 186 N HN 0.314 nan 8.380 nan 0.000 0.505 187 S N -0.906 114.795 115.700 0.003 0.000 2.593 187 S HA 0.320 4.788 4.470 -0.004 0.000 0.235 187 S C 1.281 175.880 174.600 -0.001 0.000 1.059 187 S CA 0.381 58.580 58.200 -0.001 0.000 0.953 187 S CB -0.350 62.848 63.200 -0.003 0.000 0.897 187 S HN 0.613 nan 8.310 nan 0.000 0.507 188 G N 1.287 110.087 108.800 0.001 0.000 2.143 188 G HA2 -0.198 3.759 3.960 -0.004 0.000 0.248 188 G HA3 -0.198 3.759 3.960 -0.004 0.000 0.248 188 G C 0.030 174.929 174.900 -0.003 0.000 0.991 188 G CA 0.490 45.590 45.100 0.001 0.000 0.689 188 G HN 0.595 nan 8.290 nan 0.000 0.522 189 T N 1.280 115.831 114.554 -0.006 0.000 2.753 189 T HA 0.508 4.856 4.350 -0.004 0.000 0.297 189 T C 0.406 175.097 174.700 -0.014 0.000 0.981 189 T CA 0.557 62.649 62.100 -0.012 0.000 0.956 189 T CB 1.542 70.398 68.868 -0.019 0.000 0.936 189 T HN 0.397 nan 8.240 nan 0.000 0.463 190 T N 2.832 117.378 114.554 -0.014 0.000 2.851 190 T HA 0.530 4.878 4.350 -0.004 0.000 0.298 190 T C -0.036 174.641 174.700 -0.038 0.000 0.977 190 T CA -0.641 61.451 62.100 -0.013 0.000 1.126 190 T CB 0.047 68.912 68.868 -0.005 0.000 0.916 190 T HN 0.658 nan 8.240 nan 0.000 0.529 191 A N 6.419 129.211 122.820 -0.048 0.000 2.273 191 A HA 0.649 4.966 4.320 -0.004 0.000 0.315 191 A C -0.104 177.391 177.584 -0.149 0.000 1.256 191 A CA -0.737 51.217 52.037 -0.139 0.000 0.851 191 A CB 0.336 19.229 19.000 -0.178 0.000 1.172 191 A HN 0.899 nan 8.150 nan 0.000 0.508 192 I N 2.330 122.789 120.570 -0.185 0.000 2.342 192 I HA 0.315 4.482 4.170 -0.004 0.000 0.291 192 I C -0.993 174.984 176.117 -0.232 0.000 1.010 192 I CA -0.086 61.149 61.300 -0.108 0.000 1.308 192 I CB 0.981 38.956 38.000 -0.042 0.000 1.400 192 I HN 0.544 nan 8.210 nan 0.000 0.488 193 F N 6.556 126.510 119.950 0.007 0.000 2.467 193 F HA 0.500 5.025 4.527 -0.003 0.000 0.336 193 F C 0.174 175.987 175.800 0.021 0.000 1.123 193 F CA -0.505 57.495 58.000 -0.000 0.000 0.964 193 F CB 1.406 40.416 39.000 0.016 0.000 1.136 193 F HN 0.166 nan 8.300 nan 0.000 0.447 194 I N 3.680 124.366 120.570 0.194 0.000 2.336 194 I HA 0.266 4.434 4.170 -0.004 0.000 0.292 194 I C -0.135 176.065 176.117 0.138 0.000 0.991 194 I CA -0.266 61.119 61.300 0.141 0.000 1.227 194 I CB 1.242 39.298 38.000 0.094 0.000 1.366 194 I HN 0.649 nan 8.210 nan 0.000 0.466 195 N N 4.572 123.361 118.700 0.148 0.000 2.563 195 N HA 0.494 5.232 4.740 -0.004 0.000 0.288 195 N C -0.686 174.890 175.510 0.109 0.000 1.246 195 N CA -0.714 52.410 53.050 0.125 0.000 0.946 195 N CB 1.472 40.051 38.487 0.154 0.000 1.213 195 N HN 0.559 nan 8.380 nan 0.000 0.578 196 N N -0.782 117.961 118.700 0.071 0.000 3.550 196 N HA 0.308 5.046 4.740 -0.004 0.000 0.345 196 N C -0.926 174.606 175.510 0.036 0.000 1.647 196 N CA -0.439 52.645 53.050 0.058 0.000 0.737 196 N CB -0.339 38.170 38.487 0.037 0.000 2.178 196 N HN 0.279 nan 8.380 nan 0.000 0.638 197 L N 0.200 121.439 121.223 0.027 0.000 2.410 197 L HA 0.645 4.983 4.340 -0.004 0.000 0.273 197 L C 1.375 178.243 176.870 -0.003 0.000 1.144 197 L CA 0.586 55.435 54.840 0.016 0.000 0.863 197 L CB -1.343 40.725 42.059 0.016 0.000 1.140 197 L HN 0.837 nan 8.230 nan 0.000 0.463 198 R N 0.673 121.168 120.500 -0.008 0.000 2.471 198 R HA 0.684 5.021 4.340 -0.004 0.000 0.326 198 R C 0.437 176.729 176.300 -0.013 0.000 0.875 198 R CA 1.804 57.892 56.100 -0.019 0.000 1.102 198 R CB -0.815 29.460 30.300 -0.040 0.000 1.749 198 R HN 2.739 nan 8.270 nan 0.000 0.487 213 G N 0.318 109.102 108.800 -0.027 0.000 2.776 213 G HA2 0.327 4.284 3.960 -0.004 0.000 0.209 213 G HA3 0.327 4.284 3.960 -0.004 0.000 0.209 213 G C 1.321 176.195 174.900 -0.044 0.000 1.145 213 G CA 0.725 45.807 45.100 -0.029 0.000 0.791 213 G HN 1.194 nan 8.290 nan 0.000 0.530 214 G N 0.086 108.852 108.800 -0.056 0.000 2.708 214 G HA2 0.163 4.120 3.960 -0.004 0.000 0.210 214 G HA3 0.163 4.120 3.960 -0.004 0.000 0.210 214 G C 1.573 176.430 174.900 -0.071 0.000 1.141 214 G CA 1.350 46.403 45.100 -0.078 0.000 0.788 214 G HN 0.671 nan 8.290 nan 0.000 0.531 215 K N 0.027 120.413 120.400 -0.023 0.000 2.361 215 K HA 0.640 4.957 4.320 -0.004 0.000 0.196 215 K C 2.398 179.076 176.600 0.130 0.000 1.039 215 K CA 1.208 57.515 56.287 0.033 0.000 1.001 215 K CB -0.216 32.325 32.500 0.068 0.000 0.795 215 K HN 0.395 nan 8.250 nan 0.000 0.495 216 A N 0.169 123.041 122.820 0.087 0.000 1.924 216 A HA 0.263 4.580 4.320 -0.004 0.000 0.211 216 A C 2.155 179.836 177.584 0.161 0.000 1.198 216 A CA 1.092 53.214 52.037 0.143 0.000 0.657 216 A CB -0.154 18.939 19.000 0.155 0.000 0.852 216 A HN 0.367 nan 8.150 nan 0.000 0.454 217 L N 0.483 121.740 121.223 0.057 0.000 2.141 217 L HA -0.050 4.287 4.340 -0.004 0.000 0.209 217 L C 2.045 178.915 176.870 -0.001 0.000 1.094 217 L CA 2.177 57.025 54.840 0.013 0.000 0.763 217 L CB -0.623 41.331 42.059 -0.175 0.000 0.908 217 L HN 0.428 nan 8.230 nan 0.000 0.437 218 K N -1.470 118.869 120.400 -0.102 0.000 2.442 218 K HA -0.152 4.166 4.320 -0.004 0.000 0.198 218 K C 0.936 177.273 176.600 -0.439 0.000 1.042 218 K CA 1.044 57.169 56.287 -0.269 0.000 0.958 218 K CB -0.055 32.194 32.500 -0.419 0.000 0.766 218 K HN 0.366 nan 8.250 nan 0.000 0.474 219 F N -1.253 118.635 119.950 -0.103 0.000 2.682 219 F HA 0.182 4.706 4.527 -0.005 0.000 0.308 219 F C 0.833 176.477 175.800 -0.261 0.000 1.093 219 F CA -0.343 57.537 58.000 -0.201 0.000 1.244 219 F CB 0.443 39.259 39.000 -0.307 0.000 1.052 219 F HN -0.065 nan 8.300 nan 0.000 0.573 220 Y N -0.021 120.352 120.300 0.121 0.000 2.539 220 Y HA 0.503 5.050 4.550 -0.005 0.000 0.284 220 Y C 1.615 177.559 175.900 0.072 0.000 1.134 220 Y CA -0.349 57.806 58.100 0.092 0.000 1.251 220 Y CB -0.721 37.777 38.460 0.064 0.000 1.260 220 Y HN -0.192 nan 8.280 nan 0.000 0.528 221 A N 0.284 123.231 122.820 0.212 0.000 2.567 221 A HA 0.095 4.412 4.320 -0.004 0.000 0.240 221 A C 1.266 178.913 177.584 0.105 0.000 1.053 221 A CA 0.895 53.021 52.037 0.149 0.000 0.755 221 A CB -0.033 19.035 19.000 0.113 0.000 0.978 221 A HN 0.363 nan 8.150 nan 0.000 0.507 222 S N 0.507 116.263 115.700 0.095 0.000 2.558 222 S HA 0.257 4.724 4.470 -0.004 0.000 0.217 222 S C 0.189 174.807 174.600 0.031 0.000 0.975 222 S CA 0.397 58.635 58.200 0.063 0.000 0.912 222 S CB -0.054 63.185 63.200 0.064 0.000 0.776 222 S HN 0.590 nan 8.310 nan 0.000 0.526 223 V N 1.174 121.109 119.914 0.036 0.000 2.891 223 V HA 0.473 4.591 4.120 -0.004 0.000 0.304 223 V C -0.913 175.196 176.094 0.025 0.000 1.171 223 V CA -0.801 61.506 62.300 0.012 0.000 0.943 223 V CB 2.298 34.127 31.823 0.010 0.000 1.037 223 V HN 0.061 nan 8.190 nan 0.000 0.427 224 R N 3.468 123.970 120.500 0.003 0.000 2.507 224 R HA 0.629 4.967 4.340 -0.004 0.000 0.298 224 R C -1.713 174.550 176.300 -0.063 0.000 1.087 224 R CA -0.675 55.435 56.100 0.017 0.000 0.917 224 R CB 1.664 32.005 30.300 0.068 0.000 1.173 224 R HN 0.462 nan 8.270 nan 0.000 0.472 225 L N 2.005 123.158 121.223 -0.116 0.000 2.357 225 L HA 0.320 4.658 4.340 -0.004 0.000 0.273 225 L C 0.231 176.794 176.870 -0.511 0.000 1.080 225 L CA -0.016 54.704 54.840 -0.201 0.000 0.803 225 L CB 1.006 43.005 42.059 -0.100 0.000 1.174 225 L HN 0.450 nan 8.230 nan 0.000 0.443 226 D N 2.272 122.373 120.400 -0.500 0.000 2.464 226 D HA 0.192 4.829 4.640 -0.004 0.000 0.243 226 D C -1.309 174.816 176.300 -0.291 0.000 1.104 226 D CA -0.297 53.282 54.000 -0.702 0.000 0.883 226 D CB 1.305 41.841 40.800 -0.441 0.000 1.050 226 D HN 0.171 nan 8.370 nan 0.000 0.524 227 V N 5.669 125.451 119.914 -0.219 0.000 2.320 227 V HA 0.339 4.456 4.120 -0.004 0.000 0.265 227 V C 0.659 176.726 176.094 -0.046 0.000 1.048 227 V CA -0.353 61.892 62.300 -0.091 0.000 0.865 227 V CB 0.593 32.403 31.823 -0.021 0.000 1.043 227 V HN 0.334 nan 8.190 nan 0.000 0.474 228 R N 3.223 123.689 120.500 -0.056 0.000 2.589 228 R HA 0.504 4.841 4.340 -0.004 0.000 0.293 228 R C 0.082 176.352 176.300 -0.050 0.000 0.963 228 R CA -0.953 55.131 56.100 -0.027 0.000 0.905 228 R CB 2.140 32.434 30.300 -0.010 0.000 1.144 228 R HN 0.530 nan 8.270 nan 0.000 0.459 229 R N 4.085 124.569 120.500 -0.028 0.000 2.612 229 R HA 0.059 4.397 4.340 -0.004 0.000 0.273 229 R C 1.227 177.504 176.300 -0.038 0.000 1.376 229 R CA 0.014 56.093 56.100 -0.036 0.000 1.171 229 R CB -0.157 30.136 30.300 -0.011 0.000 1.151 229 R HN 0.737 nan 8.270 nan 0.000 0.560 230 I N 2.147 122.681 120.570 -0.061 0.000 2.194 230 I HA -0.248 3.920 4.170 -0.004 0.000 0.246 230 I C 0.511 176.609 176.117 -0.032 0.000 1.093 230 I CA 2.216 63.486 61.300 -0.049 0.000 1.355 230 I CB 0.087 38.047 38.000 -0.067 0.000 1.046 230 I HN 0.722 nan 8.210 nan 0.000 0.413 231 E N -0.763 119.419 120.200 -0.030 0.000 2.388 231 E HA 0.407 4.755 4.350 -0.004 0.000 0.281 231 E C -0.557 176.038 176.600 -0.009 0.000 1.046 231 E CA -0.435 55.956 56.400 -0.016 0.000 0.825 231 E CB 0.654 30.346 29.700 -0.013 0.000 1.243 231 E HN 0.083 nan 8.360 nan 0.000 0.438 232 T N 1.852 116.405 114.554 -0.002 0.000 2.794 232 T HA 0.475 4.822 4.350 -0.004 0.000 0.296 232 T C 0.349 175.054 174.700 0.007 0.000 0.949 232 T CA -0.091 62.011 62.100 0.004 0.000 1.101 232 T CB -0.099 68.771 68.868 0.005 0.000 0.905 232 T HN 0.466 nan 8.240 nan 0.000 0.516 233 L N 3.300 124.530 121.223 0.011 0.000 2.371 233 L HA 0.538 4.875 4.340 -0.004 0.000 0.272 233 L C 0.986 177.864 176.870 0.013 0.000 1.124 233 L CA 0.296 55.144 54.840 0.013 0.000 0.816 233 L CB 0.658 42.728 42.059 0.019 0.000 1.129 233 L HN 0.873 nan 8.230 nan 0.000 0.448 234 K N 1.192 121.599 120.400 0.012 0.000 2.537 234 K HA 0.363 4.681 4.320 -0.004 0.000 0.216 234 K C 0.712 177.319 176.600 0.011 0.000 1.349 234 K CA 0.992 57.285 56.287 0.011 0.000 0.841 234 K CB -1.030 31.477 32.500 0.011 0.000 1.659 234 K HN 0.839 nan 8.250 nan 0.000 0.435 235 D N -1.130 119.276 120.400 0.011 0.000 2.947 235 D HA 0.277 4.915 4.640 -0.004 0.000 0.224 235 D C 1.772 178.078 176.300 0.010 0.000 1.132 235 D CA 1.680 55.686 54.000 0.010 0.000 0.801 235 D CB -2.476 38.328 40.800 0.006 0.000 1.097 235 D HN 2.161 nan 8.370 nan 0.000 0.431 236 G N -3.937 104.870 108.800 0.011 0.000 2.153 236 G HA2 0.257 4.214 3.960 -0.004 0.000 0.252 236 G HA3 0.257 4.214 3.960 -0.004 0.000 0.252 236 G C 1.127 176.032 174.900 0.009 0.000 0.994 236 G CA 1.977 47.083 45.100 0.011 0.000 0.698 236 G HN 2.218 nan 8.290 nan 0.000 0.521 237 T N -3.075 111.484 114.554 0.008 0.000 3.257 237 T HA 0.688 5.036 4.350 -0.004 0.000 0.176 237 T C 1.456 176.160 174.700 0.007 0.000 0.892 237 T CA 2.148 64.252 62.100 0.007 0.000 1.147 237 T CB -0.149 68.723 68.868 0.007 0.000 1.840 237 T HN 0.965 nan 8.240 nan 0.000 0.375 238 D N -0.513 119.891 120.400 0.007 0.000 3.203 238 D HA 0.734 5.371 4.640 -0.004 0.000 0.249 238 D C 0.608 176.913 176.300 0.007 0.000 1.522 238 D CA 1.092 55.096 54.000 0.006 0.000 1.248 238 D CB 0.095 40.898 40.800 0.005 0.000 1.126 238 D HN 1.436 nan 8.370 nan 0.000 0.326 239 A N -1.613 121.212 122.820 0.008 0.000 2.585 239 A HA 0.588 4.906 4.320 -0.004 0.000 0.299 239 A C -0.084 177.507 177.584 0.012 0.000 1.047 239 A CA 0.222 52.264 52.037 0.010 0.000 0.723 239 A CB 1.054 20.059 19.000 0.008 0.000 1.275 239 A HN 0.714 nan 8.150 nan 0.000 0.408 240 V N 0.959 120.883 119.914 0.015 0.000 3.405 240 V HA 0.579 4.697 4.120 -0.004 0.000 0.211 240 V C 1.555 177.665 176.094 0.027 0.000 1.151 240 V CA 1.265 63.577 62.300 0.020 0.000 1.323 240 V CB -0.171 31.663 31.823 0.018 0.000 1.357 240 V HN 1.349 nan 8.190 nan 0.000 0.506 241 G N -0.597 108.223 108.800 0.032 0.000 3.122 241 G HA2 0.537 4.495 3.960 -0.004 0.000 0.180 241 G HA3 0.537 4.495 3.960 -0.004 0.000 0.180 241 G C -1.228 173.694 174.900 0.037 0.000 1.279 241 G CA -0.586 44.540 45.100 0.044 0.000 0.987 241 G HN 0.488 nan 8.290 nan 0.000 0.589 242 N N -1.472 117.257 118.700 0.048 0.000 2.416 242 N HA 0.466 5.203 4.740 -0.004 0.000 0.276 242 N C -1.072 174.456 175.510 0.030 0.000 1.261 242 N CA -0.770 52.299 53.050 0.031 0.000 0.790 242 N CB 2.718 41.221 38.487 0.025 0.000 1.554 242 N HN 0.444 nan 8.380 nan 0.000 0.481 243 R N 1.025 121.522 120.500 -0.005 0.000 2.207 243 R HA 0.375 4.713 4.340 -0.004 0.000 0.334 243 R C -1.078 175.156 176.300 -0.109 0.000 1.013 243 R CA -0.019 56.056 56.100 -0.042 0.000 0.858 243 R CB 0.475 30.751 30.300 -0.040 0.000 1.094 243 R HN 0.476 nan 8.270 nan 0.000 0.457 244 T N 4.325 118.740 114.554 -0.231 0.000 2.902 244 T HA 0.361 4.708 4.350 -0.004 0.000 0.283 244 T C -0.603 173.784 174.700 -0.522 0.000 1.009 244 T CA -0.621 61.267 62.100 -0.353 0.000 1.051 244 T CB 1.128 69.777 68.868 -0.365 0.000 0.999 244 T HN 0.532 nan 8.240 nan 0.000 0.474 245 R N 1.739 122.037 120.500 -0.338 0.000 2.599 245 R HA 0.680 5.018 4.340 -0.004 0.000 0.295 245 R C -1.899 174.266 176.300 -0.226 0.000 0.963 245 R CA -0.578 55.355 56.100 -0.279 0.000 0.883 245 R CB 1.124 31.332 30.300 -0.152 0.000 1.171 245 R HN 0.448 nan 8.270 nan 0.000 0.450 246 V N 4.443 124.241 119.914 -0.193 0.000 2.483 246 V HA 0.350 4.467 4.120 -0.004 0.000 0.297 246 V C -0.462 175.592 176.094 -0.066 0.000 1.027 246 V CA -0.822 61.412 62.300 -0.111 0.000 0.855 246 V CB 1.628 33.423 31.823 -0.046 0.000 0.995 246 V HN 0.698 nan 8.190 nan 0.000 0.424 247 K N 3.740 124.101 120.400 -0.066 0.000 2.347 247 K HA 0.431 4.749 4.320 -0.004 0.000 0.262 247 K C -0.492 176.090 176.600 -0.029 0.000 1.052 247 K CA -0.481 55.794 56.287 -0.020 0.000 0.946 247 K CB 1.665 34.172 32.500 0.012 0.000 1.220 247 K HN 0.568 nan 8.250 nan 0.000 0.450 248 V N 7.402 127.304 119.914 -0.020 0.000 2.382 248 V HA -0.034 4.084 4.120 -0.004 0.000 0.250 248 V C 1.086 177.158 176.094 -0.037 0.000 1.069 248 V CA 0.233 62.508 62.300 -0.043 0.000 1.130 248 V CB 0.102 31.899 31.823 -0.043 0.000 1.165 248 V HN 0.634 nan 8.190 nan 0.000 0.483 249 V N 3.322 123.235 119.914 -0.001 0.000 2.667 249 V HA 0.189 4.306 4.120 -0.004 0.000 0.252 249 V C 0.969 177.009 176.094 -0.090 0.000 1.065 249 V CA 1.199 63.544 62.300 0.075 0.000 1.083 249 V CB -0.707 31.229 31.823 0.187 0.000 0.692 249 V HN 0.770 nan 8.190 nan 0.000 0.468 250 K N 1.159 121.502 120.400 -0.094 0.000 2.397 250 K HA 0.518 4.835 4.320 -0.004 0.000 0.253 250 K C -1.313 175.213 176.600 -0.122 0.000 0.932 250 K CA -0.631 55.581 56.287 -0.125 0.000 0.795 250 K CB 1.405 33.874 32.500 -0.051 0.000 1.159 250 K HN 0.289 nan 8.250 nan 0.000 0.424 251 N N 3.481 122.092 118.700 -0.149 0.000 2.578 251 N HA 0.159 4.897 4.740 -0.004 0.000 0.282 251 N C -0.866 174.596 175.510 -0.080 0.000 1.119 251 N CA -0.383 52.606 53.050 -0.102 0.000 0.948 251 N CB 1.438 39.850 38.487 -0.126 0.000 1.546 251 N HN 0.636 nan 8.380 nan 0.000 0.525 252 K N 1.555 121.934 120.400 -0.035 0.000 2.353 252 K HA 0.116 4.434 4.320 -0.004 0.000 0.195 252 K C 1.499 178.096 176.600 -0.005 0.000 1.031 252 K CA 0.515 56.794 56.287 -0.013 0.000 1.079 252 K CB 0.771 33.280 32.500 0.014 0.000 0.857 252 K HN 0.464 nan 8.250 nan 0.000 0.535 253 V N -1.917 117.992 119.914 -0.009 0.000 2.341 253 V HA 0.084 4.202 4.120 -0.004 0.000 0.240 253 V C 1.261 177.349 176.094 -0.009 0.000 1.035 253 V CA 0.491 62.790 62.300 -0.003 0.000 1.033 253 V CB -0.224 31.598 31.823 -0.001 0.000 0.678 253 V HN -0.077 nan 8.190 nan 0.000 0.464 254 S N 0.817 116.504 115.700 -0.021 0.000 2.786 254 S HA 0.578 5.045 4.470 -0.004 0.000 0.307 254 S C -2.733 171.840 174.600 -0.045 0.000 1.121 254 S CA -1.007 57.180 58.200 -0.022 0.000 0.975 254 S CB 1.647 64.837 63.200 -0.016 0.000 1.220 254 S HN 0.423 nan 8.310 nan 0.000 0.550 255 P HA 0.249 nan 4.420 nan 0.000 0.271 255 P C -2.594 174.633 177.300 -0.122 0.000 1.216 255 P CA -1.060 62.003 63.100 -0.062 0.000 0.776 255 P CB 0.095 31.786 31.700 -0.016 0.000 0.881 256 P HA 0.169 nan 4.420 nan 0.000 0.312 256 P C 0.118 177.208 177.300 -0.351 0.000 1.308 256 P CA -0.249 62.568 63.100 -0.471 0.000 0.743 256 P CB 0.251 31.390 31.700 -0.935 0.000 1.364 257 F N -4.566 115.387 119.950 0.006 0.000 2.935 257 F HA -0.233 4.291 4.527 -0.005 0.000 0.317 257 F C 0.736 176.537 175.800 0.003 0.000 0.699 257 F CA 0.726 58.728 58.000 0.004 0.000 1.127 257 F CB -2.552 36.452 39.000 0.006 0.000 1.491 257 F HN 0.207 nan 8.300 nan 0.000 0.337 258 K N 1.659 122.119 120.400 0.100 0.000 2.154 258 K HA 0.511 4.828 4.320 -0.004 0.000 0.264 258 K C 0.500 177.132 176.600 0.053 0.000 1.008 258 K CA -0.446 55.884 56.287 0.072 0.000 0.937 258 K CB 1.275 33.799 32.500 0.040 0.000 1.002 258 K HN 0.454 nan 8.250 nan 0.000 0.469 259 Q N -0.326 119.499 119.800 0.042 0.000 2.528 259 Q HA 0.810 5.147 4.340 -0.004 0.000 0.289 259 Q C -1.554 174.451 176.000 0.009 0.000 1.091 259 Q CA -1.326 54.488 55.803 0.018 0.000 0.797 259 Q CB 2.152 30.897 28.738 0.011 0.000 1.466 259 Q HN 0.573 nan 8.270 nan 0.000 0.436 260 A N 0.664 123.476 122.820 -0.014 0.000 2.572 260 A HA 0.667 4.984 4.320 -0.004 0.000 0.295 260 A C -1.539 175.982 177.584 -0.104 0.000 1.072 260 A CA -0.714 51.316 52.037 -0.013 0.000 0.691 260 A CB 2.029 21.060 19.000 0.052 0.000 1.291 260 A HN 0.740 nan 8.150 nan 0.000 0.404 261 E N -0.270 119.869 120.200 -0.101 0.000 2.336 261 E HA 0.789 5.137 4.350 -0.004 0.000 0.267 261 E C -1.430 175.094 176.600 -0.127 0.000 0.906 261 E CA -0.499 55.756 56.400 -0.242 0.000 0.781 261 E CB 2.397 32.014 29.700 -0.139 0.000 1.261 261 E HN 0.679 nan 8.360 nan 0.000 0.436 262 F N -1.811 118.122 119.950 -0.028 0.000 2.773 262 F HA 0.453 4.977 4.527 -0.004 0.000 0.314 262 F C -1.554 174.232 175.800 -0.022 0.000 1.160 262 F CA -1.327 56.651 58.000 -0.036 0.000 0.920 262 F CB 0.823 39.795 39.000 -0.047 0.000 1.323 262 F HN 0.092 nan 8.300 nan 0.000 0.457 263 D N 1.963 122.549 120.400 0.311 0.000 2.193 263 D HA 0.508 5.146 4.640 -0.004 0.000 0.244 263 D C -0.557 175.882 176.300 0.231 0.000 1.064 263 D CA 0.104 54.219 54.000 0.192 0.000 0.845 263 D CB 2.511 43.360 40.800 0.082 0.000 1.148 263 D HN 0.523 nan 8.370 nan 0.000 0.464 264 I N 3.349 124.045 120.570 0.210 0.000 2.390 264 I HA 0.121 4.288 4.170 -0.004 0.000 0.283 264 I C -0.428 175.763 176.117 0.124 0.000 1.016 264 I CA -0.738 60.676 61.300 0.189 0.000 1.151 264 I CB 1.196 39.336 38.000 0.234 0.000 1.293 264 I HN 0.072 nan 8.210 nan 0.000 0.458 265 L N 6.649 127.932 121.223 0.101 0.000 2.349 265 L HA 0.253 4.590 4.340 -0.004 0.000 0.275 265 L C 0.722 177.652 176.870 0.101 0.000 1.115 265 L CA -0.129 54.757 54.840 0.076 0.000 0.820 265 L CB -0.101 41.987 42.059 0.049 0.000 1.135 265 L HN 0.558 nan 8.230 nan 0.000 0.445 266 Y N 0.458 120.805 120.300 0.078 0.000 2.729 266 Y HA 0.366 4.913 4.550 -0.004 0.000 0.331 266 Y C 1.480 177.447 175.900 0.112 0.000 1.208 266 Y CA -0.168 57.981 58.100 0.081 0.000 1.521 266 Y CB -0.352 38.131 38.460 0.038 0.000 1.233 266 Y HN 0.945 nan 8.280 nan 0.000 0.539 267 G N 1.603 110.533 108.800 0.217 0.000 2.143 267 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.248 267 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.248 267 G C 0.283 175.259 174.900 0.128 0.000 0.991 267 G CA 0.855 46.101 45.100 0.244 0.000 0.689 267 G HN 1.157 nan 8.290 nan 0.000 0.522 268 Q N -2.036 117.820 119.800 0.094 0.000 2.104 268 Q HA 0.448 4.785 4.340 -0.004 0.000 0.240 268 Q C 1.363 177.302 176.000 -0.102 0.000 0.743 268 Q CA 1.035 56.816 55.803 -0.036 0.000 0.920 268 Q CB 1.041 29.777 28.738 -0.003 0.000 1.198 268 Q HN 1.880 nan 8.270 nan 0.000 0.465 269 G N 1.210 110.004 108.800 -0.010 0.000 2.545 269 G HA2 -0.236 3.721 3.960 -0.004 0.000 0.216 269 G HA3 -0.236 3.721 3.960 -0.004 0.000 0.216 269 G C -0.509 174.455 174.900 0.106 0.000 1.314 269 G CA -0.410 44.685 45.100 -0.008 0.000 0.906 269 G HN 0.178 nan 8.290 nan 0.000 0.563 270 I N 0.808 121.509 120.570 0.218 0.000 2.754 270 I HA 0.339 4.507 4.170 -0.004 0.000 0.285 270 I C 1.111 177.232 176.117 0.007 0.000 1.166 270 I CA 0.600 61.934 61.300 0.056 0.000 1.417 270 I CB 1.328 39.193 38.000 -0.225 0.000 1.382 270 I HN 0.487 nan 8.210 nan 0.000 0.588 271 S N 5.927 121.615 115.700 -0.021 0.000 2.434 271 S HA 0.210 4.677 4.470 -0.004 0.000 0.318 271 S C 1.070 175.622 174.600 -0.080 0.000 1.062 271 S CA -0.658 57.520 58.200 -0.036 0.000 1.116 271 S CB 0.254 63.444 63.200 -0.015 0.000 0.977 271 S HN 0.671 nan 8.310 nan 0.000 0.480 272 R N 3.624 124.063 120.500 -0.101 0.000 2.080 272 R HA -0.145 4.192 4.340 -0.004 0.000 0.236 272 R C 1.401 177.634 176.300 -0.111 0.000 1.137 272 R CA 2.292 58.317 56.100 -0.124 0.000 0.943 272 R CB -0.330 29.899 30.300 -0.119 0.000 0.846 272 R HN 0.569 nan 8.270 nan 0.000 0.431 273 E N -0.110 120.031 120.200 -0.098 0.000 2.026 273 E HA -0.179 4.168 4.350 -0.004 0.000 0.206 273 E C 1.925 178.454 176.600 -0.119 0.000 1.028 273 E CA 1.838 58.175 56.400 -0.105 0.000 0.845 273 E CB -0.940 28.706 29.700 -0.090 0.000 0.772 273 E HN 0.625 nan 8.360 nan 0.000 0.462 274 G N -0.280 108.458 108.800 -0.104 0.000 2.501 274 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.220 274 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.220 274 G C 1.666 176.506 174.900 -0.101 0.000 1.114 274 G CA 1.116 46.149 45.100 -0.113 0.000 0.757 274 G HN 0.308 nan 8.290 nan 0.000 0.559 275 S N -0.366 115.281 115.700 -0.088 0.000 2.377 275 S HA 0.027 4.495 4.470 -0.004 0.000 0.223 275 S C 2.299 176.829 174.600 -0.117 0.000 1.030 275 S CA 0.276 58.429 58.200 -0.078 0.000 0.970 275 S CB -0.155 62.995 63.200 -0.084 0.000 0.830 275 S HN 0.123 nan 8.310 nan 0.000 0.473 276 L N 1.719 122.857 121.223 -0.142 0.000 2.127 276 L HA -0.032 4.305 4.340 -0.004 0.000 0.211 276 L C 2.121 178.887 176.870 -0.172 0.000 1.089 276 L CA 1.437 56.173 54.840 -0.172 0.000 0.757 276 L CB -1.348 40.602 42.059 -0.181 0.000 0.899 276 L HN 0.428 nan 8.230 nan 0.000 0.434 277 I N -0.428 120.039 120.570 -0.171 0.000 2.094 277 I HA -0.282 3.885 4.170 -0.004 0.000 0.234 277 I C 2.201 178.246 176.117 -0.121 0.000 1.063 277 I CA 1.100 62.290 61.300 -0.183 0.000 1.328 277 I CB -0.527 37.292 38.000 -0.301 0.000 1.058 277 I HN 0.232 nan 8.210 nan 0.000 0.400 278 D N 0.919 121.253 120.400 -0.110 0.000 2.248 278 D HA -0.272 4.366 4.640 -0.004 0.000 0.189 278 D C 2.138 178.407 176.300 -0.051 0.000 1.011 278 D CA 1.808 55.775 54.000 -0.055 0.000 0.868 278 D CB -0.337 40.437 40.800 -0.043 0.000 0.931 278 D HN 0.317 nan 8.370 nan 0.000 0.449 279 M N 0.178 119.712 119.600 -0.109 0.000 2.123 279 M HA -0.011 4.466 4.480 -0.004 0.000 0.263 279 M C 2.593 178.811 176.300 -0.137 0.000 1.069 279 M CA 1.148 56.333 55.300 -0.193 0.000 1.133 279 M CB -1.243 31.194 32.600 -0.271 0.000 1.356 279 M HN 0.046 nan 8.290 nan 0.000 0.415 280 G N 1.070 109.804 108.800 -0.109 0.000 2.556 280 G HA2 -0.230 3.727 3.960 -0.004 0.000 0.220 280 G HA3 -0.230 3.727 3.960 -0.004 0.000 0.220 280 G C 1.553 176.558 174.900 0.174 0.000 1.156 280 G CA 2.108 47.195 45.100 -0.021 0.000 0.766 280 G HN 0.443 nan 8.290 nan 0.000 0.583 281 V N -0.986 119.015 119.914 0.145 0.000 2.302 281 V HA 0.031 4.148 4.120 -0.004 0.000 0.243 281 V C 2.378 178.601 176.094 0.215 0.000 1.036 281 V CA 2.228 64.650 62.300 0.204 0.000 1.020 281 V CB -0.871 31.074 31.823 0.204 0.000 0.657 281 V HN 0.493 nan 8.190 nan 0.000 0.453 282 E N 0.086 120.393 120.200 0.178 0.000 2.333 282 E HA -0.302 4.045 4.350 -0.004 0.000 0.200 282 E C 1.402 178.249 176.600 0.412 0.000 1.010 282 E CA 1.744 58.276 56.400 0.220 0.000 0.841 282 E CB -0.170 29.619 29.700 0.149 0.000 0.757 282 E HN 0.850 nan 8.360 nan 0.000 0.508 283 H N -1.612 117.565 119.070 0.179 0.000 2.581 283 H HA 0.295 4.849 4.556 -0.004 0.000 0.275 283 H C 0.731 176.261 175.328 0.337 0.000 1.126 283 H CA 0.263 56.474 56.048 0.272 0.000 1.097 283 H CB 0.978 30.935 29.762 0.324 0.000 1.626 283 H HN 0.271 nan 8.280 nan 0.000 0.565 284 G N 0.432 109.421 108.800 0.314 0.000 2.187 284 G HA2 -0.361 3.597 3.960 -0.004 0.000 0.261 284 G HA3 -0.361 3.597 3.960 -0.004 0.000 0.261 284 G C 0.656 175.622 174.900 0.109 0.000 1.000 284 G CA 0.813 46.006 45.100 0.155 0.000 0.718 284 G HN 0.400 nan 8.290 nan 0.000 0.519 285 F N -0.144 119.901 119.950 0.158 0.000 2.619 285 F HA 0.500 5.024 4.527 -0.004 0.000 0.293 285 F C 1.954 177.918 175.800 0.273 0.000 1.119 285 F CA 0.836 58.959 58.000 0.205 0.000 1.445 285 F CB 0.127 39.227 39.000 0.166 0.000 1.119 285 F HN 0.413 nan 8.300 nan 0.000 0.573 286 I N -0.568 120.230 120.570 0.380 0.000 2.740 286 I HA 0.911 5.078 4.170 -0.004 0.000 0.303 286 I C 0.048 176.320 176.117 0.259 0.000 1.044 286 I CA -0.929 60.568 61.300 0.330 0.000 1.064 286 I CB 0.667 38.829 38.000 0.270 0.000 1.249 286 I HN 0.007 nan 8.210 nan 0.000 0.433 287 R N 2.484 123.125 120.500 0.234 0.000 2.923 287 R HA 1.009 5.346 4.340 -0.004 0.000 0.252 287 R C 0.400 176.781 176.300 0.134 0.000 1.130 287 R CA 0.055 56.253 56.100 0.162 0.000 1.043 287 R CB 0.453 30.822 30.300 0.115 0.000 1.205 287 R HN 2.245 nan 8.270 nan 0.000 0.495 288 K N 0.038 120.465 120.400 0.046 0.000 2.533 288 K HA 0.429 4.746 4.320 -0.004 0.000 0.202 288 K C 0.698 177.250 176.600 -0.080 0.000 1.096 288 K CA 0.532 56.764 56.287 -0.091 0.000 1.056 288 K CB 0.223 32.659 32.500 -0.106 0.000 0.890 288 K HN 1.062 nan 8.250 nan 0.000 0.552 289 S N 1.149 116.846 115.700 -0.006 0.000 3.074 289 S HA 0.313 4.780 4.470 -0.004 0.000 0.359 289 S C 1.494 176.103 174.600 0.015 0.000 1.207 289 S CA 1.432 59.632 58.200 -0.001 0.000 1.061 289 S CB -0.958 62.243 63.200 0.003 0.000 0.769 289 S HN 1.973 nan 8.310 nan 0.000 0.512 290 G N 3.427 112.225 108.800 -0.004 0.000 2.283 290 G HA2 -0.313 3.644 3.960 -0.004 0.000 0.280 290 G HA3 -0.313 3.644 3.960 -0.004 0.000 0.280 290 G C 0.447 175.414 174.900 0.111 0.000 1.029 290 G CA 0.854 45.969 45.100 0.026 0.000 0.840 290 G HN 2.083 nan 8.290 nan 0.000 0.505 291 S N -3.360 112.323 115.700 -0.029 0.000 3.635 291 S HA -0.214 4.253 4.470 -0.004 0.000 0.328 291 S C 0.256 174.711 174.600 -0.242 0.000 1.135 291 S CA 1.584 59.666 58.200 -0.197 0.000 0.942 291 S CB -1.475 61.691 63.200 -0.055 0.000 0.930 291 S HN 1.223 nan 8.310 nan 0.000 0.512 292 W N 2.078 123.152 121.300 -0.376 0.000 2.406 292 W HA 0.569 5.227 4.660 -0.004 0.000 0.308 292 W C -0.230 176.177 176.519 -0.188 0.000 0.965 292 W CA -1.036 56.178 57.345 -0.219 0.000 1.589 292 W CB -0.116 29.293 29.460 -0.086 0.000 1.417 292 W HN 0.247 nan 8.180 nan 0.000 0.415 293 F N 2.125 122.118 119.950 0.071 0.000 2.608 293 F HA 0.255 4.779 4.527 -0.004 0.000 0.380 293 F C 1.216 177.079 175.800 0.105 0.000 1.083 293 F CA 0.624 58.667 58.000 0.071 0.000 1.266 293 F CB 0.410 39.415 39.000 0.007 0.000 1.076 293 F HN -0.041 nan 8.300 nan 0.000 0.574 294 T N 3.593 118.331 114.554 0.306 0.000 3.295 294 T HA 0.217 4.564 4.350 -0.004 0.000 0.331 294 T C -1.742 173.131 174.700 0.288 0.000 1.142 294 T CA -0.579 61.677 62.100 0.259 0.000 1.078 294 T CB 0.205 69.203 68.868 0.217 0.000 1.150 294 T HN 0.391 nan 8.240 nan 0.000 0.465 295 Y N 6.757 127.132 120.300 0.124 0.000 2.691 295 Y HA 0.338 4.886 4.550 -0.004 0.000 0.338 295 Y C 0.502 176.458 175.900 0.093 0.000 1.148 295 Y CA -1.137 57.030 58.100 0.113 0.000 1.430 295 Y CB -0.543 37.975 38.460 0.098 0.000 1.303 295 Y HN 0.857 nan 8.280 nan 0.000 0.499 296 E N 3.391 123.567 120.200 -0.040 0.000 3.487 296 E HA -0.271 4.077 4.350 -0.004 0.000 0.335 296 E C 0.877 177.425 176.600 -0.086 0.000 1.700 296 E CA 0.742 57.063 56.400 -0.132 0.000 1.219 296 E CB -1.280 28.239 29.700 -0.301 0.000 0.671 296 E HN 1.111 nan 8.360 nan 0.000 0.348 297 G N 3.238 112.027 108.800 -0.018 0.000 3.548 297 G HA2 -0.382 3.575 3.960 -0.004 0.000 0.224 297 G HA3 -0.382 3.575 3.960 -0.004 0.000 0.224 297 G C 0.060 174.985 174.900 0.041 0.000 1.351 297 G CA 0.727 45.828 45.100 0.003 0.000 0.905 297 G HN 0.679 nan 8.290 nan 0.000 0.561 298 E N 1.854 122.085 120.200 0.052 0.000 2.134 298 E HA 0.373 4.720 4.350 -0.004 0.000 0.278 298 E C 0.456 177.138 176.600 0.136 0.000 0.959 298 E CA -0.454 55.999 56.400 0.089 0.000 0.783 298 E CB 1.425 31.173 29.700 0.079 0.000 1.095 298 E HN 0.622 nan 8.360 nan 0.000 0.399 299 Q N 3.908 123.804 119.800 0.161 0.000 2.394 299 Q HA 0.038 4.376 4.340 -0.004 0.000 0.248 299 Q C -0.232 175.853 176.000 0.142 0.000 0.992 299 Q CA -0.212 55.712 55.803 0.202 0.000 0.888 299 Q CB 1.003 29.936 28.738 0.325 0.000 1.257 299 Q HN 0.358 nan 8.270 nan 0.000 0.462 300 L N 1.322 122.614 121.223 0.115 0.000 2.347 300 L HA 0.472 4.810 4.340 -0.004 0.000 0.196 300 L C 1.084 177.907 176.870 -0.079 0.000 1.072 300 L CA 1.707 56.572 54.840 0.043 0.000 0.817 300 L CB -1.022 41.078 42.059 0.067 0.000 1.029 300 L HN 0.901 nan 8.230 nan 0.000 0.478 301 G N -1.852 106.832 108.800 -0.192 0.000 2.347 301 G HA2 0.413 4.370 3.960 -0.004 0.000 0.303 301 G HA3 0.413 4.370 3.960 -0.004 0.000 0.303 301 G C -1.103 173.420 174.900 -0.629 0.000 1.481 301 G CA -0.132 44.648 45.100 -0.534 0.000 0.914 301 G HN 0.246 nan 8.290 nan 0.000 0.638 302 Q N -0.703 118.489 119.800 -1.014 0.000 2.288 302 Q HA 0.830 5.168 4.340 -0.004 0.000 0.254 302 Q C 1.014 176.916 176.000 -0.164 0.000 0.932 302 Q CA 0.720 56.105 55.803 -0.696 0.000 0.902 302 Q CB 1.178 29.545 28.738 -0.618 0.000 1.203 302 Q HN 2.800 nan 8.270 nan 0.000 0.415 303 G N -0.473 108.357 108.800 0.050 0.000 2.705 303 G HA2 0.335 4.293 3.960 -0.004 0.000 0.686 303 G HA3 0.335 4.293 3.960 -0.004 0.000 0.686 303 G C 0.635 175.721 174.900 0.310 0.000 1.285 303 G CA 0.354 45.558 45.100 0.173 0.000 0.800 303 G HN 1.616 nan 8.290 nan 0.000 0.611 304 K N 0.002 120.531 120.400 0.215 0.000 2.007 304 K HA 0.444 4.762 4.320 -0.004 0.000 0.206 304 K C 2.829 179.367 176.600 -0.104 0.000 1.047 304 K CA 2.442 58.686 56.287 -0.072 0.000 0.937 304 K CB -1.552 30.901 32.500 -0.079 0.000 0.718 304 K HN 2.248 nan 8.250 nan 0.000 0.438 305 E N 1.815 121.991 120.200 -0.041 0.000 2.448 305 E HA -0.212 4.135 4.350 -0.004 0.000 0.203 305 E C 1.783 178.352 176.600 -0.052 0.000 1.046 305 E CA 1.544 57.917 56.400 -0.044 0.000 0.871 305 E CB -0.782 28.907 29.700 -0.018 0.000 0.790 305 E HN 0.669 nan 8.360 nan 0.000 0.545 306 N N -1.151 117.516 118.700 -0.055 0.000 2.454 306 N HA 0.190 4.927 4.740 -0.004 0.000 0.177 306 N C 2.086 177.545 175.510 -0.085 0.000 1.049 306 N CA 1.018 54.029 53.050 -0.066 0.000 0.887 306 N CB 0.327 38.768 38.487 -0.076 0.000 1.095 306 N HN 0.452 nan 8.380 nan 0.000 0.446 307 A N 1.469 124.223 122.820 -0.110 0.000 1.970 307 A HA -0.038 4.279 4.320 -0.004 0.000 0.216 307 A C 2.188 179.685 177.584 -0.144 0.000 1.170 307 A CA 0.666 52.622 52.037 -0.136 0.000 0.645 307 A CB -0.289 18.556 19.000 -0.259 0.000 0.816 307 A HN 0.131 nan 8.150 nan 0.000 0.447 308 R N -0.104 120.303 120.500 -0.154 0.000 2.096 308 R HA -0.174 4.164 4.340 -0.004 0.000 0.235 308 R C 2.240 178.489 176.300 -0.086 0.000 1.127 308 R CA 1.943 57.968 56.100 -0.124 0.000 0.968 308 R CB -0.279 29.956 30.300 -0.109 0.000 0.861 308 R HN 0.439 nan 8.270 nan 0.000 0.440 309 K N -0.851 119.505 120.400 -0.073 0.000 2.366 309 K HA -0.038 4.280 4.320 -0.004 0.000 0.198 309 K C 2.070 178.640 176.600 -0.049 0.000 1.044 309 K CA 1.261 57.516 56.287 -0.053 0.000 0.973 309 K CB -1.298 31.175 32.500 -0.045 0.000 0.767 309 K HN 0.355 nan 8.250 nan 0.000 0.475 310 F N 0.850 120.766 119.950 -0.057 0.000 2.118 310 F HA 0.219 4.743 4.527 -0.004 0.000 0.293 310 F C 2.453 178.229 175.800 -0.040 0.000 1.102 310 F CA 1.360 59.334 58.000 -0.042 0.000 1.247 310 F CB -0.788 38.188 39.000 -0.040 0.000 1.017 310 F HN 0.120 nan 8.300 nan 0.000 0.475 311 L N 0.983 122.172 121.223 -0.057 0.000 2.201 311 L HA -0.107 4.230 4.340 -0.004 0.000 0.212 311 L C 3.070 179.908 176.870 -0.054 0.000 1.105 311 L CA 1.039 55.843 54.840 -0.060 0.000 0.775 311 L CB -1.042 40.964 42.059 -0.088 0.000 0.913 311 L HN 0.473 nan 8.230 nan 0.000 0.440 312 L N -0.447 120.744 121.223 -0.054 0.000 2.261 312 L HA -0.156 4.181 4.340 -0.004 0.000 0.216 312 L C 2.569 179.418 176.870 -0.036 0.000 1.114 312 L CA 2.614 57.426 54.840 -0.046 0.000 0.777 312 L CB -1.968 40.064 42.059 -0.044 0.000 0.910 312 L HN 0.493 nan 8.230 nan 0.000 0.440 313 E N 0.513 120.695 120.200 -0.030 0.000 2.083 313 E HA 0.040 4.387 4.350 -0.004 0.000 0.193 313 E C 1.090 177.679 176.600 -0.018 0.000 0.950 313 E CA 0.152 56.539 56.400 -0.021 0.000 0.849 313 E CB -0.573 29.117 29.700 -0.016 0.000 0.827 313 E HN 0.880 nan 8.360 nan 0.000 0.465 314 N N 1.657 120.348 118.700 -0.015 0.000 2.415 314 N HA 0.112 4.850 4.740 -0.004 0.000 0.250 314 N C -0.069 175.430 175.510 -0.018 0.000 1.127 314 N CA 0.205 53.249 53.050 -0.008 0.000 0.945 314 N CB 1.328 39.818 38.487 0.004 0.000 1.196 314 N HN 0.171 nan 8.380 nan 0.000 0.499 315 T N 0.325 114.867 114.554 -0.020 0.000 3.055 315 T HA -0.107 4.240 4.350 -0.004 0.000 0.265 315 T C 1.388 176.074 174.700 -0.024 0.000 1.111 315 T CA 0.684 62.766 62.100 -0.029 0.000 1.118 315 T CB 0.038 68.888 68.868 -0.030 0.000 0.909 315 T HN 0.591 nan 8.240 nan 0.000 0.501 316 D N 1.209 121.604 120.400 -0.009 0.000 2.097 316 D HA -0.058 4.579 4.640 -0.004 0.000 0.197 316 D C 2.199 178.505 176.300 0.010 0.000 0.984 316 D CA 0.675 54.677 54.000 0.003 0.000 0.826 316 D CB -0.968 39.841 40.800 0.016 0.000 0.973 316 D HN 0.311 nan 8.370 nan 0.000 0.460 317 V N 1.051 120.975 119.914 0.017 0.000 2.515 317 V HA -0.086 4.032 4.120 -0.004 0.000 0.250 317 V C 2.456 178.515 176.094 -0.057 0.000 1.058 317 V CA 2.092 64.410 62.300 0.030 0.000 1.064 317 V CB -0.577 31.281 31.823 0.057 0.000 0.675 317 V HN 0.338 nan 8.190 nan 0.000 0.461 318 A N -0.146 122.632 122.820 -0.071 0.000 2.016 318 A HA -0.089 4.228 4.320 -0.004 0.000 0.217 318 A C 1.982 179.498 177.584 -0.115 0.000 1.162 318 A CA 1.376 53.344 52.037 -0.116 0.000 0.662 318 A CB -0.599 18.343 19.000 -0.096 0.000 0.812 318 A HN 0.638 nan 8.150 nan 0.000 0.450 319 N N 0.180 118.836 118.700 -0.073 0.000 2.039 319 N HA -0.143 4.595 4.740 -0.004 0.000 0.193 319 N C 1.957 177.429 175.510 -0.063 0.000 1.044 319 N CA 2.077 55.090 53.050 -0.061 0.000 0.847 319 N CB -0.769 37.698 38.487 -0.033 0.000 1.030 319 N HN 0.658 nan 8.380 nan 0.000 0.422 320 E N 1.188 121.369 120.200 -0.032 0.000 2.118 320 E HA -0.110 4.238 4.350 -0.004 0.000 0.195 320 E C 2.257 178.814 176.600 -0.072 0.000 0.992 320 E CA 1.773 58.174 56.400 0.002 0.000 0.804 320 E CB -1.426 28.336 29.700 0.104 0.000 0.741 320 E HN 0.422 nan 8.360 nan 0.000 0.458 321 I N 0.959 121.407 120.570 -0.203 0.000 2.315 321 I HA -0.024 4.144 4.170 -0.004 0.000 0.248 321 I C 2.450 178.392 176.117 -0.292 0.000 1.117 321 I CA 2.329 63.420 61.300 -0.347 0.000 1.404 321 I CB -0.780 36.943 38.000 -0.461 0.000 1.071 321 I HN 0.609 nan 8.210 nan 0.000 0.419 322 E N 1.123 121.198 120.200 -0.207 0.000 2.208 322 E HA -0.172 4.176 4.350 -0.004 0.000 0.193 322 E C 2.403 178.913 176.600 -0.149 0.000 0.988 322 E CA 1.325 57.617 56.400 -0.180 0.000 0.828 322 E CB -0.096 29.522 29.700 -0.136 0.000 0.763 322 E HN 0.692 nan 8.360 nan 0.000 0.478 323 K N 0.608 120.941 120.400 -0.111 0.000 2.305 323 K HA 0.023 4.340 4.320 -0.004 0.000 0.199 323 K C 2.062 178.629 176.600 -0.056 0.000 1.047 323 K CA 1.290 57.539 56.287 -0.064 0.000 0.976 323 K CB -0.836 31.649 32.500 -0.024 0.000 0.765 323 K HN 0.250 nan 8.250 nan 0.000 0.474 324 K N 0.928 121.263 120.400 -0.108 0.000 2.137 324 K HA 0.247 4.565 4.320 -0.004 0.000 0.202 324 K C 2.093 178.540 176.600 -0.256 0.000 1.052 324 K CA 1.137 57.376 56.287 -0.080 0.000 0.961 324 K CB -0.465 32.022 32.500 -0.021 0.000 0.741 324 K HN 0.489 nan 8.250 nan 0.000 0.452 325 I N 1.016 121.330 120.570 -0.427 0.000 2.617 325 I HA -0.091 4.076 4.170 -0.004 0.000 0.256 325 I C 3.114 179.159 176.117 -0.120 0.000 1.167 325 I CA 1.185 62.278 61.300 -0.344 0.000 1.469 325 I CB -0.435 37.338 38.000 -0.379 0.000 1.098 325 I HN 0.390 nan 8.210 nan 0.000 0.436 326 K N 1.333 121.670 120.400 -0.105 0.000 2.152 326 K HA -0.179 4.138 4.320 -0.004 0.000 0.206 326 K C 2.138 178.734 176.600 -0.007 0.000 1.048 326 K CA 1.960 58.216 56.287 -0.052 0.000 0.933 326 K CB -1.462 31.008 32.500 -0.051 0.000 0.721 326 K HN 0.595 nan 8.250 nan 0.000 0.447 327 E N 0.987 121.195 120.200 0.014 0.000 2.060 327 E HA -0.027 4.320 4.350 -0.004 0.000 0.189 327 E C 2.078 178.725 176.600 0.077 0.000 0.974 327 E CA 1.391 57.820 56.400 0.048 0.000 0.808 327 E CB -0.461 29.280 29.700 0.068 0.000 0.768 327 E HN 0.606 nan 8.360 nan 0.000 0.453 328 K N -0.623 119.849 120.400 0.121 0.000 2.293 328 K HA -0.032 4.286 4.320 -0.004 0.000 0.204 328 K C 0.400 177.070 176.600 0.116 0.000 1.045 328 K CA 0.858 57.245 56.287 0.168 0.000 0.933 328 K CB -0.468 32.214 32.500 0.303 0.000 0.736 328 K HN 0.419 nan 8.250 nan 0.000 0.463 329 L N -1.909 119.370 121.223 0.094 0.000 2.277 329 L HA 0.452 4.790 4.340 -0.004 0.000 0.254 329 L C 0.406 177.304 176.870 0.046 0.000 1.044 329 L CA -1.307 53.579 54.840 0.077 0.000 0.842 329 L CB 1.499 43.623 42.059 0.107 0.000 1.422 329 L HN 0.011 nan 8.230 nan 0.000 0.422 330 G N -0.138 108.684 108.800 0.038 0.000 2.568 330 G HA2 0.388 4.346 3.960 -0.004 0.000 0.231 330 G HA3 0.388 4.346 3.960 -0.004 0.000 0.231 330 G C -0.368 174.540 174.900 0.015 0.000 1.261 330 G CA 0.590 45.705 45.100 0.024 0.000 0.855 330 G HN 0.658 nan 8.290 nan 0.000 0.576 331 I N 0.000 120.576 120.570 0.011 0.000 2.984 331 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 331 I CA 0.000 61.302 61.300 0.004 0.000 1.566 331 I CB 0.000 38.002 38.000 0.004 0.000 1.214 331 I HN 0.000 nan 8.210 nan 0.000 0.494