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 1izn_1_D DATA FIRST_RESID 2 DATA SEQUENCE SDQQLDCALD LMRRLPPQQI EKNLSDLIDL VPSLCEDLLS SVDQPLKIAR DATA SEQUENCE DKVVGKDYLL CDYNRDGDSY RSPWSNKYDP PLEDGAMPSA RLRKLEVEAN DATA SEQUENCE NAFDQYRDLY FEGGVSSVYL WDLDHGFAGV ILIKKAGDGS KKIKGCWDSI DATA SEQUENCE HVVEVQEKSS GRTAHYKLTS TVMLWLQTNK TGSGTMNLGG SLTRQMEKDE DATA SEQUENCE TVSDSSPHIA NIGRLVEDME NKIRSTLNEI YFGKTKDIVN GLRSIDAIPD DATA SEQUENCE NQKYKQLQRE LSQVLTQRQI 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.601 174.600 0.002 0.000 1.055 2 S CA 0.000 58.200 58.200 0.000 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 3 D N 2.281 122.682 120.400 0.002 0.000 2.213 3 D HA -0.016 4.614 4.640 -0.017 0.000 0.205 3 D C 2.019 178.321 176.300 0.004 0.000 0.961 3 D CA 1.548 55.550 54.000 0.004 0.000 0.853 3 D CB 0.002 40.804 40.800 0.005 0.000 0.967 3 D HN 0.792 nan 8.370 nan 0.000 0.496 4 Q N -0.179 119.622 119.800 0.002 0.000 2.172 4 Q HA -0.104 4.226 4.340 -0.017 0.000 0.200 4 Q C 1.970 177.971 176.000 0.002 0.000 0.964 4 Q CA 0.871 56.675 55.803 0.002 0.000 0.855 4 Q CB -0.270 28.468 28.738 0.001 0.000 0.918 4 Q HN 0.272 nan 8.270 nan 0.000 0.444 5 Q N 0.419 120.220 119.800 0.001 0.000 2.046 5 Q HA -0.131 4.198 4.340 -0.017 0.000 0.200 5 Q C 2.189 178.190 176.000 0.002 0.000 0.975 5 Q CA 1.378 57.181 55.803 0.001 0.000 0.836 5 Q CB -0.127 28.611 28.738 -0.000 0.000 0.896 5 Q HN 0.368 nan 8.270 nan 0.000 0.428 6 L N 1.522 122.747 121.223 0.003 0.000 2.042 6 L HA -0.211 4.118 4.340 -0.017 0.000 0.210 6 L C 1.447 178.320 176.870 0.006 0.000 1.076 6 L CA 1.974 56.817 54.840 0.005 0.000 0.749 6 L CB -0.528 41.536 42.059 0.007 0.000 0.893 6 L HN 0.102 nan 8.230 nan 0.000 0.432 7 D N -0.928 119.475 120.400 0.005 0.000 2.104 7 D HA -0.197 4.433 4.640 -0.017 0.000 0.194 7 D C 2.328 178.630 176.300 0.003 0.000 0.994 7 D CA 1.777 55.780 54.000 0.005 0.000 0.830 7 D CB -0.629 40.173 40.800 0.004 0.000 0.959 7 D HN 0.443 nan 8.370 nan 0.000 0.452 8 C N 0.815 120.116 119.300 0.002 0.000 2.422 8 C HA 0.003 4.453 4.460 -0.017 0.000 0.279 8 C C 2.840 177.830 174.990 0.001 0.000 1.305 8 C CA 0.640 59.658 59.018 0.000 0.000 1.757 8 C CB -1.015 26.725 27.740 -0.000 0.000 1.962 8 C HN 0.361 nan 8.230 nan 0.000 0.499 9 A N 0.371 123.192 122.820 0.002 0.000 1.898 9 A HA -0.070 4.240 4.320 -0.017 0.000 0.216 9 A C 2.096 179.682 177.584 0.003 0.000 1.181 9 A CA 1.359 53.398 52.037 0.002 0.000 0.620 9 A CB -0.533 18.468 19.000 0.002 0.000 0.819 9 A HN 0.602 nan 8.150 nan 0.000 0.442 10 L N -0.538 120.688 121.223 0.005 0.000 2.093 10 L HA -0.160 4.169 4.340 -0.017 0.000 0.208 10 L C 2.470 179.341 176.870 0.002 0.000 1.085 10 L CA 1.618 56.462 54.840 0.006 0.000 0.755 10 L CB -0.586 41.478 42.059 0.008 0.000 0.904 10 L HN 0.519 nan 8.230 nan 0.000 0.435 11 D N 0.594 120.994 120.400 0.000 0.000 2.117 11 D HA -0.209 4.421 4.640 -0.017 0.000 0.197 11 D C 2.226 178.524 176.300 -0.003 0.000 0.987 11 D CA 1.112 55.110 54.000 -0.003 0.000 0.829 11 D CB 0.266 41.064 40.800 -0.003 0.000 0.961 11 D HN 0.174 nan 8.370 nan 0.000 0.460 12 L N 0.809 122.031 121.223 -0.001 0.000 2.046 12 L HA -0.141 4.189 4.340 -0.017 0.000 0.208 12 L C 2.252 179.123 176.870 0.001 0.000 1.077 12 L CA 1.429 56.268 54.840 -0.001 0.000 0.747 12 L CB -0.610 41.449 42.059 -0.000 0.000 0.896 12 L HN 0.020 nan 8.230 nan 0.000 0.432 13 M N -1.079 118.523 119.600 0.004 0.000 2.476 13 M HA -0.061 4.409 4.480 -0.017 0.000 0.262 13 M C 2.015 178.318 176.300 0.006 0.000 1.079 13 M CA 1.074 56.379 55.300 0.009 0.000 1.104 13 M CB -1.046 31.561 32.600 0.012 0.000 1.409 13 M HN 0.262 nan 8.290 nan 0.000 0.467 14 R N -0.379 120.119 120.500 -0.003 0.000 2.310 14 R HA 0.077 4.407 4.340 -0.017 0.000 0.202 14 R C 1.507 177.797 176.300 -0.016 0.000 0.933 14 R CA 0.313 56.406 56.100 -0.012 0.000 1.054 14 R CB 0.389 30.680 30.300 -0.016 0.000 0.985 14 R HN 0.385 nan 8.270 nan 0.000 0.489 15 R N -1.048 119.447 120.500 -0.010 0.000 2.383 15 R HA 0.240 4.569 4.340 -0.017 0.000 0.205 15 R C 0.271 176.567 176.300 -0.007 0.000 0.875 15 R CA -0.161 55.932 56.100 -0.012 0.000 1.039 15 R CB 0.511 30.804 30.300 -0.012 0.000 1.267 15 R HN -0.008 nan 8.270 nan 0.000 0.635 16 L N 3.189 124.413 121.223 0.001 0.000 2.439 16 L HA 0.215 4.545 4.340 -0.017 0.000 0.269 16 L C -2.058 174.821 176.870 0.016 0.000 1.179 16 L CA -1.912 52.932 54.840 0.007 0.000 0.828 16 L CB 0.180 42.245 42.059 0.010 0.000 1.106 16 L HN -0.258 nan 8.230 nan 0.000 0.467 17 P HA -0.039 nan 4.420 nan 0.000 0.258 17 P C -1.861 175.484 177.300 0.074 0.000 1.172 17 P CA -0.685 62.437 63.100 0.037 0.000 0.762 17 P CB 0.111 31.831 31.700 0.032 0.000 0.764 18 P HA -0.186 nan 4.420 nan 0.000 0.222 18 P C 0.978 178.463 177.300 0.309 0.000 1.147 18 P CA 1.351 64.583 63.100 0.220 0.000 0.790 18 P CB 0.225 32.047 31.700 0.204 0.000 0.780 19 Q N -0.244 119.700 119.800 0.240 0.000 2.291 19 Q HA -0.139 4.191 4.340 -0.017 0.000 0.206 19 Q C 1.336 177.327 176.000 -0.016 0.000 0.976 19 Q CA 1.378 57.244 55.803 0.106 0.000 0.875 19 Q CB -0.598 28.195 28.738 0.092 0.000 0.927 19 Q HN 0.333 nan 8.270 nan 0.000 0.450 20 Q N -1.029 118.780 119.800 0.016 0.000 2.186 20 Q HA 0.289 4.619 4.340 -0.017 0.000 0.241 20 Q C 0.817 176.814 176.000 -0.005 0.000 0.849 20 Q CA -0.072 55.724 55.803 -0.013 0.000 1.053 20 Q CB 0.310 29.046 28.738 -0.004 0.000 1.146 20 Q HN 0.320 nan 8.270 nan 0.000 0.475 21 I N 0.177 120.755 120.570 0.013 0.000 2.145 21 I HA -0.393 3.767 4.170 -0.017 0.000 0.244 21 I C 2.032 178.146 176.117 -0.005 0.000 1.075 21 I CA 1.528 62.843 61.300 0.025 0.000 1.332 21 I CB -0.011 38.030 38.000 0.067 0.000 1.033 21 I HN 0.426 nan 8.210 nan 0.000 0.410 22 E N 0.507 120.688 120.200 -0.033 0.000 2.038 22 E HA -0.308 4.032 4.350 -0.017 0.000 0.195 22 E C 2.149 178.733 176.600 -0.026 0.000 1.000 22 E CA 1.572 57.950 56.400 -0.036 0.000 0.803 22 E CB -0.057 29.607 29.700 -0.060 0.000 0.750 22 E HN 0.218 nan 8.360 nan 0.000 0.448 23 K N 1.035 121.418 120.400 -0.028 0.000 2.026 23 K HA -0.134 4.176 4.320 -0.017 0.000 0.208 23 K C 1.727 178.320 176.600 -0.013 0.000 1.048 23 K CA 1.496 57.771 56.287 -0.021 0.000 0.929 23 K CB -0.092 32.395 32.500 -0.022 0.000 0.713 23 K HN 0.001 nan 8.250 nan 0.000 0.439 24 N N 0.435 119.130 118.700 -0.008 0.000 2.166 24 N HA -0.148 4.582 4.740 -0.017 0.000 0.186 24 N C 1.554 177.062 175.510 -0.003 0.000 1.019 24 N CA 1.058 54.106 53.050 -0.003 0.000 0.856 24 N CB -0.344 38.145 38.487 0.003 0.000 0.993 24 N HN 0.160 nan 8.380 nan 0.000 0.426 25 L N 0.683 121.904 121.223 -0.003 0.000 2.093 25 L HA -0.003 4.327 4.340 -0.017 0.000 0.208 25 L C 2.311 179.177 176.870 -0.007 0.000 1.085 25 L CA 1.464 56.302 54.840 -0.003 0.000 0.755 25 L CB -1.058 40.999 42.059 -0.003 0.000 0.904 25 L HN 0.021 nan 8.230 nan 0.000 0.435 26 S N -0.703 114.991 115.700 -0.009 0.000 2.356 26 S HA -0.195 4.264 4.470 -0.017 0.000 0.223 26 S C 1.698 176.292 174.600 -0.009 0.000 1.032 26 S CA 1.562 59.756 58.200 -0.010 0.000 1.005 26 S CB -0.396 62.797 63.200 -0.012 0.000 0.867 26 S HN 0.599 nan 8.310 nan 0.000 0.449 27 D N 0.988 121.383 120.400 -0.008 0.000 2.144 27 D HA -0.071 4.559 4.640 -0.017 0.000 0.199 27 D C 1.881 178.177 176.300 -0.006 0.000 0.984 27 D CA 0.702 54.697 54.000 -0.007 0.000 0.834 27 D CB -0.551 40.245 40.800 -0.007 0.000 0.955 27 D HN 0.322 nan 8.370 nan 0.000 0.465 28 L N 0.881 122.101 121.223 -0.005 0.000 2.079 28 L HA -0.105 4.225 4.340 -0.017 0.000 0.210 28 L C 2.077 178.944 176.870 -0.006 0.000 1.081 28 L CA 1.327 56.165 54.840 -0.004 0.000 0.752 28 L CB -0.426 41.632 42.059 -0.003 0.000 0.896 28 L HN 0.007 nan 8.230 nan 0.000 0.433 29 I N -0.799 119.766 120.570 -0.007 0.000 2.315 29 I HA -0.230 3.930 4.170 -0.017 0.000 0.248 29 I C 1.907 178.018 176.117 -0.009 0.000 1.117 29 I CA 0.968 62.263 61.300 -0.009 0.000 1.404 29 I CB -0.540 37.453 38.000 -0.011 0.000 1.071 29 I HN 0.221 nan 8.210 nan 0.000 0.419 30 D N 0.848 121.243 120.400 -0.009 0.000 2.149 30 D HA -0.172 4.458 4.640 -0.017 0.000 0.198 30 D C 2.018 178.313 176.300 -0.008 0.000 0.990 30 D CA 1.143 55.137 54.000 -0.009 0.000 0.839 30 D CB -0.188 40.608 40.800 -0.008 0.000 0.948 30 D HN 0.138 nan 8.370 nan 0.000 0.460 31 L N -0.216 121.003 121.223 -0.007 0.000 2.056 31 L HA -0.037 4.293 4.340 -0.017 0.000 0.207 31 L C 0.761 177.627 176.870 -0.006 0.000 1.078 31 L CA 1.183 56.019 54.840 -0.006 0.000 0.749 31 L CB 0.334 42.390 42.059 -0.005 0.000 0.901 31 L HN -0.160 nan 8.230 nan 0.000 0.433 32 V N 0.976 120.886 119.914 -0.006 0.000 2.464 32 V HA 0.227 4.337 4.120 -0.017 0.000 0.255 32 V C -1.544 174.545 176.094 -0.008 0.000 0.946 32 V CA -0.683 61.613 62.300 -0.007 0.000 0.988 32 V CB 0.586 32.406 31.823 -0.005 0.000 1.210 32 V HN 0.125 nan 8.190 nan 0.000 0.523 33 P HA -0.232 nan 4.420 nan 0.000 0.219 33 P C 1.591 178.883 177.300 -0.013 0.000 1.145 33 P CA 1.947 65.040 63.100 -0.012 0.000 0.813 33 P CB 0.240 31.933 31.700 -0.012 0.000 0.771 34 S N -1.210 114.484 115.700 -0.011 0.000 2.522 34 S HA 0.019 4.479 4.470 -0.017 0.000 0.227 34 S C 1.816 176.409 174.600 -0.010 0.000 0.986 34 S CA 0.259 58.453 58.200 -0.011 0.000 0.929 34 S CB -1.108 62.086 63.200 -0.009 0.000 0.769 34 S HN 0.145 nan 8.310 nan 0.000 0.529 35 L N 0.675 121.892 121.223 -0.009 0.000 2.607 35 L HA 0.208 4.538 4.340 -0.017 0.000 0.228 35 L C 2.487 179.351 176.870 -0.010 0.000 1.123 35 L CA -0.102 54.734 54.840 -0.007 0.000 0.890 35 L CB -0.450 41.607 42.059 -0.004 0.000 1.103 35 L HN 0.503 nan 8.230 nan 0.000 0.468 36 C N 0.919 120.210 119.300 -0.014 0.000 2.349 36 C HA -0.233 4.217 4.460 -0.017 0.000 0.274 36 C C 2.773 177.751 174.990 -0.021 0.000 1.178 36 C CA 1.567 60.575 59.018 -0.018 0.000 1.769 36 C CB -0.244 27.483 27.740 -0.023 0.000 2.047 36 C HN 0.540 nan 8.230 nan 0.000 0.448 37 E N 0.517 120.703 120.200 -0.023 0.000 2.077 37 E HA -0.169 4.171 4.350 -0.017 0.000 0.193 37 E C 1.611 178.202 176.600 -0.014 0.000 0.989 37 E CA 1.895 58.280 56.400 -0.026 0.000 0.800 37 E CB -0.759 28.924 29.700 -0.029 0.000 0.746 37 E HN 0.731 nan 8.360 nan 0.000 0.452 38 D N 0.416 120.813 120.400 -0.006 0.000 2.178 38 D HA -0.082 4.547 4.640 -0.017 0.000 0.201 38 D C 2.042 178.347 176.300 0.009 0.000 0.980 38 D CA 0.641 54.645 54.000 0.006 0.000 0.842 38 D CB -0.029 40.775 40.800 0.007 0.000 0.948 38 D HN 0.091 nan 8.370 nan 0.000 0.472 39 L N -0.142 121.081 121.223 -0.000 0.000 2.095 39 L HA -0.009 4.321 4.340 -0.017 0.000 0.204 39 L C 2.158 179.023 176.870 -0.008 0.000 1.080 39 L CA 0.461 55.300 54.840 -0.001 0.000 0.759 39 L CB -0.252 41.805 42.059 -0.004 0.000 0.914 39 L HN 0.090 nan 8.230 nan 0.000 0.439 40 L N -0.874 120.337 121.223 -0.020 0.000 2.191 40 L HA -0.185 4.145 4.340 -0.017 0.000 0.212 40 L C 2.689 179.524 176.870 -0.058 0.000 1.103 40 L CA 1.060 55.877 54.840 -0.039 0.000 0.769 40 L CB -0.343 41.688 42.059 -0.046 0.000 0.908 40 L HN 0.240 nan 8.230 nan 0.000 0.438 41 S N -1.482 114.206 115.700 -0.018 0.000 2.439 41 S HA -0.040 4.420 4.470 -0.017 0.000 0.224 41 S C 2.015 176.659 174.600 0.072 0.000 1.029 41 S CA 1.026 59.246 58.200 0.034 0.000 0.946 41 S CB 0.186 63.441 63.200 0.092 0.000 0.797 41 S HN 0.342 nan 8.310 nan 0.000 0.504 42 S N 0.411 116.138 115.700 0.045 0.000 2.483 42 S HA 0.286 4.746 4.470 -0.017 0.000 0.221 42 S C 0.208 174.828 174.600 0.032 0.000 1.030 42 S CA -0.071 58.160 58.200 0.052 0.000 0.925 42 S CB 0.552 63.776 63.200 0.040 0.000 0.795 42 S HN 0.308 nan 8.310 nan 0.000 0.511 43 V N 4.059 123.981 119.914 0.013 0.000 2.348 43 V HA 0.252 4.361 4.120 -0.017 0.000 0.270 43 V C -0.481 175.615 176.094 0.003 0.000 1.037 43 V CA -0.909 61.398 62.300 0.010 0.000 0.872 43 V CB 0.899 32.726 31.823 0.008 0.000 1.002 43 V HN 0.229 nan 8.190 nan 0.000 0.464 44 D N 4.809 125.217 120.400 0.014 0.000 2.390 44 D HA 0.257 4.887 4.640 -0.017 0.000 0.249 44 D C 0.061 176.387 176.300 0.043 0.000 1.144 44 D CA 0.328 54.338 54.000 0.016 0.000 0.880 44 D CB 1.161 41.973 40.800 0.019 0.000 1.182 44 D HN 0.582 nan 8.370 nan 0.000 0.451 45 Q N 1.998 121.818 119.800 0.033 0.000 2.348 45 Q HA 0.409 4.739 4.340 -0.017 0.000 0.271 45 Q C -2.311 173.732 176.000 0.072 0.000 1.067 45 Q CA -1.954 53.876 55.803 0.046 0.000 0.839 45 Q CB 2.103 30.837 28.738 -0.006 0.000 1.354 45 Q HN 0.219 nan 8.270 nan 0.000 0.447 46 P HA -0.055 nan 4.420 nan 0.000 0.265 46 P C -0.665 176.631 177.300 -0.007 0.000 1.187 46 P CA 0.426 63.554 63.100 0.047 0.000 0.766 46 P CB 0.526 32.054 31.700 -0.286 0.000 0.820 47 L N 3.247 124.490 121.223 0.033 0.000 2.410 47 L HA 0.174 4.504 4.340 -0.017 0.000 0.273 47 L C 1.221 178.054 176.870 -0.062 0.000 1.144 47 L CA -0.077 54.757 54.840 -0.009 0.000 0.863 47 L CB -0.004 42.077 42.059 0.036 0.000 1.140 47 L HN 0.203 nan 8.230 nan 0.000 0.463 48 K N 4.297 124.627 120.400 -0.116 0.000 2.110 48 K HA 0.562 4.872 4.320 -0.017 0.000 0.263 48 K C -0.403 176.086 176.600 -0.186 0.000 0.975 48 K CA -0.561 55.632 56.287 -0.157 0.000 0.895 48 K CB 2.317 34.694 32.500 -0.207 0.000 1.060 48 K HN 0.461 nan 8.250 nan 0.000 0.448 49 I N 1.485 121.952 120.570 -0.172 0.000 2.437 49 I HA 0.360 4.520 4.170 -0.017 0.000 0.298 49 I C -0.087 175.858 176.117 -0.288 0.000 0.984 49 I CA -0.621 60.563 61.300 -0.195 0.000 1.214 49 I CB 1.796 39.736 38.000 -0.100 0.000 1.365 49 I HN 0.576 nan 8.210 nan 0.000 0.469 50 A N 5.339 127.871 122.820 -0.481 0.000 2.454 50 A HA 0.824 5.133 4.320 -0.017 0.000 0.302 50 A C -0.894 176.452 177.584 -0.396 0.000 1.079 50 A CA -0.687 51.020 52.037 -0.550 0.000 0.731 50 A CB 1.724 20.155 19.000 -0.949 0.000 1.299 50 A HN 0.657 nan 8.150 nan 0.000 0.413 51 R N 1.203 121.651 120.500 -0.086 0.000 2.295 51 R HA 0.371 4.700 4.340 -0.017 0.000 0.324 51 R C -1.177 175.322 176.300 0.332 0.000 0.968 51 R CA -0.313 55.862 56.100 0.125 0.000 0.837 51 R CB 0.937 31.285 30.300 0.079 0.000 1.133 51 R HN 0.684 nan 8.270 nan 0.000 0.450 52 D N 3.849 124.534 120.400 0.475 0.000 2.393 52 D HA 0.079 4.709 4.640 -0.017 0.000 0.232 52 D C -0.076 176.362 176.300 0.230 0.000 1.192 52 D CA 0.045 54.285 54.000 0.400 0.000 0.882 52 D CB 0.931 41.993 40.800 0.437 0.000 1.038 52 D HN 0.573 nan 8.370 nan 0.000 0.499 53 K N 1.933 122.436 120.400 0.172 0.000 2.148 53 K HA -0.051 4.258 4.320 -0.017 0.000 0.204 53 K C 1.945 178.599 176.600 0.091 0.000 1.050 53 K CA 0.522 56.876 56.287 0.113 0.000 0.942 53 K CB 0.343 32.899 32.500 0.093 0.000 0.724 53 K HN 0.256 nan 8.250 nan 0.000 0.446 54 V N 1.065 121.037 119.914 0.096 0.000 2.287 54 V HA -0.217 3.893 4.120 -0.017 0.000 0.248 54 V C 2.143 178.277 176.094 0.066 0.000 1.053 54 V CA 2.083 64.427 62.300 0.075 0.000 1.027 54 V CB -0.381 31.487 31.823 0.074 0.000 0.646 54 V HN 0.286 nan 8.190 nan 0.000 0.447 55 V N -2.430 117.534 119.914 0.084 0.000 3.644 55 V HA 0.581 4.690 4.120 -0.017 0.000 0.267 55 V C 1.372 177.477 176.094 0.020 0.000 1.277 55 V CA 0.508 62.836 62.300 0.046 0.000 1.096 55 V CB -0.384 31.468 31.823 0.048 0.000 0.828 55 V HN 0.820 nan 8.190 nan 0.000 0.446 56 G N 1.040 109.874 108.800 0.057 0.000 2.298 56 G HA2 -0.227 3.723 3.960 -0.017 0.000 0.287 56 G HA3 -0.227 3.723 3.960 -0.017 0.000 0.287 56 G C -0.133 174.777 174.900 0.017 0.000 1.075 56 G CA 0.622 45.746 45.100 0.041 0.000 0.960 56 G HN 0.704 nan 8.290 nan 0.000 0.502 57 K N -0.099 120.339 120.400 0.062 0.000 2.469 57 K HA 0.429 4.739 4.320 -0.017 0.000 0.254 57 K C -1.121 175.651 176.600 0.286 0.000 0.939 57 K CA -1.188 55.107 56.287 0.013 0.000 0.812 57 K CB 1.860 34.127 32.500 -0.390 0.000 1.301 57 K HN 0.049 nan 8.250 nan 0.000 0.433 58 D N 1.494 122.051 120.400 0.262 0.000 2.313 58 D HA 0.268 4.898 4.640 -0.017 0.000 0.247 58 D C -0.523 176.165 176.300 0.647 0.000 1.094 58 D CA 0.385 54.580 54.000 0.325 0.000 0.925 58 D CB 0.528 41.416 40.800 0.147 0.000 1.188 58 D HN 0.342 nan 8.370 nan 0.000 0.430 59 Y N -1.721 118.765 120.300 0.310 0.000 2.588 59 Y HA 0.614 5.153 4.550 -0.018 0.000 0.343 59 Y C -1.495 174.465 175.900 0.100 0.000 1.065 59 Y CA -1.343 56.886 58.100 0.214 0.000 1.038 59 Y CB 0.698 39.152 38.460 -0.009 0.000 1.297 59 Y HN 0.135 nan 8.280 nan 0.000 0.467 60 L N 3.111 124.445 121.223 0.185 0.000 2.334 60 L HA 0.562 4.892 4.340 -0.017 0.000 0.275 60 L C -0.580 176.333 176.870 0.072 0.000 1.036 60 L CA -0.926 53.948 54.840 0.055 0.000 0.807 60 L CB 1.505 43.623 42.059 0.097 0.000 1.231 60 L HN 0.581 nan 8.230 nan 0.000 0.438 61 L N 2.604 123.734 121.223 -0.156 0.000 2.307 61 L HA 0.677 5.007 4.340 -0.017 0.000 0.282 61 L C -0.204 176.567 176.870 -0.165 0.000 1.051 61 L CA -0.551 54.098 54.840 -0.318 0.000 0.804 61 L CB 1.472 43.042 42.059 -0.815 0.000 1.197 61 L HN 0.813 nan 8.230 nan 0.000 0.431 62 C N -0.783 118.472 119.300 -0.075 0.000 3.320 62 C HA 0.334 4.784 4.460 -0.017 0.000 0.335 62 C C 1.001 175.942 174.990 -0.081 0.000 1.430 62 C CA -0.732 58.231 59.018 -0.092 0.000 1.271 62 C CB 1.525 29.195 27.740 -0.117 0.000 1.609 62 C HN 0.875 nan 8.230 nan 0.000 0.457 63 D N -0.839 119.365 120.400 -0.326 0.000 2.218 63 D HA -0.054 4.576 4.640 -0.017 0.000 0.204 63 D C 1.330 177.464 176.300 -0.276 0.000 0.976 63 D CA 1.592 55.401 54.000 -0.318 0.000 0.853 63 D CB -0.193 40.356 40.800 -0.417 0.000 0.939 63 D HN 0.768 nan 8.370 nan 0.000 0.481 64 Y N -0.493 119.727 120.300 -0.134 0.000 2.561 64 Y HA 0.037 4.576 4.550 -0.018 0.000 0.291 64 Y C 1.453 177.186 175.900 -0.279 0.000 1.141 64 Y CA 0.271 58.208 58.100 -0.272 0.000 1.303 64 Y CB -0.024 38.326 38.460 -0.184 0.000 1.015 64 Y HN 0.065 nan 8.280 nan 0.000 0.547 65 N N 0.435 118.980 118.700 -0.258 0.000 2.235 65 N HA 0.055 4.785 4.740 -0.017 0.000 0.231 65 N C -0.235 175.181 175.510 -0.156 0.000 1.177 65 N CA -0.209 52.570 53.050 -0.452 0.000 0.874 65 N CB 0.140 37.810 38.487 -1.362 0.000 1.097 65 N HN 0.205 nan 8.380 nan 0.000 0.518 66 R N 0.462 120.889 120.500 -0.122 0.000 2.474 66 R HA 0.296 4.626 4.340 -0.017 0.000 0.295 66 R C -1.606 174.603 176.300 -0.151 0.000 0.980 66 R CA -0.352 55.578 56.100 -0.284 0.000 0.934 66 R CB 0.916 30.937 30.300 -0.464 0.000 1.101 66 R HN -0.069 nan 8.270 nan 0.000 0.469 67 D N 2.942 123.244 120.400 -0.163 0.000 2.476 67 D HA 0.331 4.960 4.640 -0.017 0.000 0.251 67 D C 0.429 176.568 176.300 -0.269 0.000 1.291 67 D CA 0.829 54.703 54.000 -0.210 0.000 0.939 67 D CB 1.402 41.988 40.800 -0.356 0.000 1.221 67 D HN 0.799 nan 8.370 nan 0.000 0.567 68 G N 4.673 113.342 108.800 -0.219 0.000 2.591 68 G HA2 -0.355 3.595 3.960 -0.017 0.000 0.298 68 G HA3 -0.355 3.595 3.960 -0.017 0.000 0.298 68 G C 0.650 175.421 174.900 -0.216 0.000 1.195 68 G CA 0.533 45.520 45.100 -0.189 0.000 0.989 68 G HN 0.561 nan 8.290 nan 0.000 0.551 69 D N 0.875 121.168 120.400 -0.178 0.000 2.342 69 D HA 0.470 5.100 4.640 -0.017 0.000 0.221 69 D C 0.737 176.948 176.300 -0.149 0.000 1.101 69 D CA 0.869 54.781 54.000 -0.148 0.000 0.837 69 D CB 0.060 40.818 40.800 -0.070 0.000 0.938 69 D HN 0.391 nan 8.370 nan 0.000 0.508 70 S N -0.693 114.881 115.700 -0.210 0.000 2.600 70 S HA 0.558 5.018 4.470 -0.017 0.000 0.300 70 S C -1.153 173.379 174.600 -0.112 0.000 1.087 70 S CA -0.598 57.575 58.200 -0.044 0.000 0.965 70 S CB 1.197 64.433 63.200 0.061 0.000 1.089 70 S HN 0.062 nan 8.310 nan 0.000 0.496 71 Y N 0.509 120.963 120.300 0.256 0.000 2.499 71 Y HA 0.545 5.084 4.550 -0.017 0.000 0.347 71 Y C 0.276 176.121 175.900 -0.091 0.000 0.987 71 Y CA -0.915 57.265 58.100 0.132 0.000 1.044 71 Y CB 1.303 39.827 38.460 0.106 0.000 1.245 71 Y HN 0.483 nan 8.280 nan 0.000 0.461 72 R N 1.442 121.722 120.500 -0.367 0.000 2.297 72 R HA 0.441 4.770 4.340 -0.017 0.000 0.308 72 R C -0.246 175.753 176.300 -0.501 0.000 1.029 72 R CA -0.321 55.317 56.100 -0.770 0.000 0.929 72 R CB 1.004 30.675 30.300 -1.049 0.000 1.046 72 R HN 0.728 nan 8.270 nan 0.000 0.461 73 S N 4.566 119.875 115.700 -0.652 0.000 2.548 73 S HA 0.217 4.676 4.470 -0.017 0.000 0.277 73 S C -1.489 172.761 174.600 -0.582 0.000 1.315 73 S CA -1.533 56.053 58.200 -1.024 0.000 1.050 73 S CB 1.131 63.799 63.200 -0.886 0.000 0.918 73 S HN 0.628 nan 8.310 nan 0.000 0.497 74 P HA 0.071 nan 4.420 nan 0.000 0.236 74 P C 0.488 177.481 177.300 -0.511 0.000 1.177 74 P CA 0.596 63.301 63.100 -0.658 0.000 0.773 74 P CB -0.002 31.041 31.700 -1.096 0.000 0.878 75 W N 1.384 122.625 121.300 -0.099 0.000 2.560 75 W HA -0.011 4.638 4.660 -0.018 0.000 0.303 75 W C 2.602 179.087 176.519 -0.056 0.000 1.151 75 W CA 0.916 58.226 57.345 -0.058 0.000 1.426 75 W CB -1.103 28.334 29.460 -0.038 0.000 1.135 75 W HN -0.062 nan 8.180 nan 0.000 0.522 76 S N -0.062 115.705 115.700 0.111 0.000 2.548 76 S HA 0.052 4.511 4.470 -0.017 0.000 0.215 76 S C 0.818 175.408 174.600 -0.016 0.000 0.976 76 S CA 0.498 58.728 58.200 0.051 0.000 0.908 76 S CB -0.492 62.736 63.200 0.047 0.000 0.781 76 S HN 0.352 nan 8.310 nan 0.000 0.519 77 N N 1.227 119.875 118.700 -0.086 0.000 2.725 77 N HA -0.133 4.596 4.740 -0.017 0.000 0.249 77 N C -1.193 174.250 175.510 -0.112 0.000 1.103 77 N CA 0.786 53.772 53.050 -0.106 0.000 0.707 77 N CB -1.071 37.395 38.487 -0.035 0.000 1.043 77 N HN 0.445 nan 8.380 nan 0.000 0.553 78 K N 0.388 120.705 120.400 -0.139 0.000 2.318 78 K HA 0.336 4.646 4.320 -0.017 0.000 0.249 78 K C -0.438 176.085 176.600 -0.129 0.000 0.942 78 K CA -0.498 55.750 56.287 -0.065 0.000 0.808 78 K CB 0.801 33.305 32.500 0.007 0.000 1.189 78 K HN 0.081 nan 8.250 nan 0.000 0.428 79 Y N 0.408 120.706 120.300 -0.004 0.000 2.304 79 Y HA 0.204 4.745 4.550 -0.016 0.000 0.327 79 Y C 0.286 176.218 175.900 0.054 0.000 1.209 79 Y CA 0.279 58.388 58.100 0.016 0.000 1.299 79 Y CB 1.088 39.545 38.460 -0.005 0.000 1.249 79 Y HN 0.488 nan 8.280 nan 0.000 0.519 80 D N 3.126 123.696 120.400 0.283 0.000 2.890 80 D HA 0.362 4.992 4.640 -0.017 0.000 0.233 80 D C -2.930 173.519 176.300 0.249 0.000 1.306 80 D CA -2.095 52.044 54.000 0.232 0.000 0.929 80 D CB 1.943 42.887 40.800 0.240 0.000 1.512 80 D HN 0.057 nan 8.370 nan 0.000 0.568 81 P HA 0.203 nan 4.420 nan 0.000 0.270 81 P C -2.556 174.810 177.300 0.110 0.000 1.227 81 P CA -0.906 62.263 63.100 0.115 0.000 0.788 81 P CB 0.051 31.794 31.700 0.072 0.000 0.926 82 P HA 0.056 nan 4.420 nan 0.000 0.261 82 P C -0.709 176.608 177.300 0.029 0.000 1.183 82 P CA 1.055 64.198 63.100 0.071 0.000 0.761 82 P CB 0.178 31.909 31.700 0.051 0.000 0.785 83 L N 3.285 124.520 121.223 0.019 0.000 2.381 83 L HA 0.292 4.622 4.340 -0.017 0.000 0.268 83 L C 1.659 178.503 176.870 -0.044 0.000 0.997 83 L CA -0.514 54.281 54.840 -0.076 0.000 0.818 83 L CB 2.273 44.175 42.059 -0.262 0.000 1.310 83 L HN 0.431 nan 8.230 nan 0.000 0.416 84 E N -0.012 120.155 120.200 -0.054 0.000 2.122 84 E HA -0.053 4.287 4.350 -0.017 0.000 0.190 84 E C -0.317 176.264 176.600 -0.032 0.000 0.977 84 E CA 0.607 56.990 56.400 -0.028 0.000 0.820 84 E CB 0.419 30.104 29.700 -0.025 0.000 0.770 84 E HN 0.494 nan 8.360 nan 0.000 0.462 85 D N 1.250 121.608 120.400 -0.070 0.000 2.804 85 D HA 0.195 4.825 4.640 -0.017 0.000 0.308 85 D C -0.089 176.144 176.300 -0.112 0.000 1.371 85 D CA -0.072 53.890 54.000 -0.063 0.000 0.823 85 D CB 0.642 41.410 40.800 -0.054 0.000 1.126 85 D HN 0.170 nan 8.370 nan 0.000 0.467 86 G N 0.488 109.169 108.800 -0.198 0.000 2.559 86 G HA2 0.298 4.248 3.960 -0.017 0.000 0.235 86 G HA3 0.298 4.248 3.960 -0.017 0.000 0.235 86 G C 0.426 175.291 174.900 -0.060 0.000 1.266 86 G CA -0.263 44.592 45.100 -0.408 0.000 0.847 86 G HN 0.252 nan 8.290 nan 0.000 0.583 87 A N 2.429 125.224 122.820 -0.041 0.000 2.524 87 A HA 0.526 4.835 4.320 -0.017 0.000 0.250 87 A C 0.502 178.214 177.584 0.213 0.000 1.078 87 A CA 0.302 52.389 52.037 0.084 0.000 0.761 87 A CB 0.015 19.044 19.000 0.049 0.000 1.012 87 A HN 0.561 nan 8.150 nan 0.000 0.500 88 M N 3.519 123.201 119.600 0.137 0.000 2.591 88 M HA 0.432 4.901 4.480 -0.017 0.000 0.306 88 M C -2.386 173.970 176.300 0.094 0.000 1.190 88 M CA -1.797 53.576 55.300 0.122 0.000 0.889 88 M CB 1.541 34.202 32.600 0.103 0.000 1.728 88 M HN 0.566 nan 8.290 nan 0.000 0.458 89 P HA 0.248 nan 4.420 nan 0.000 0.276 89 P C -0.340 176.994 177.300 0.055 0.000 1.252 89 P CA -0.275 62.878 63.100 0.088 0.000 0.802 89 P CB 0.415 32.172 31.700 0.094 0.000 1.035 90 S N -0.104 115.621 115.700 0.042 0.000 2.580 90 S HA 0.195 4.655 4.470 -0.017 0.000 0.266 90 S C 1.509 176.118 174.600 0.015 0.000 1.354 90 S CA -0.005 58.209 58.200 0.024 0.000 1.008 90 S CB 0.169 63.377 63.200 0.013 0.000 0.898 90 S HN 0.602 nan 8.310 nan 0.000 0.555 91 A N 2.042 124.869 122.820 0.012 0.000 1.940 91 A HA -0.129 4.181 4.320 -0.017 0.000 0.219 91 A C 2.414 179.997 177.584 -0.002 0.000 1.176 91 A CA 1.515 53.557 52.037 0.009 0.000 0.631 91 A CB -0.710 18.295 19.000 0.009 0.000 0.814 91 A HN 0.906 nan 8.150 nan 0.000 0.446 92 R N -1.537 118.957 120.500 -0.011 0.000 2.090 92 R HA -0.027 4.302 4.340 -0.017 0.000 0.228 92 R C 2.056 178.325 176.300 -0.052 0.000 1.110 92 R CA 1.254 57.338 56.100 -0.027 0.000 0.973 92 R CB -0.388 29.894 30.300 -0.029 0.000 0.869 92 R HN 0.488 nan 8.270 nan 0.000 0.440 93 L N 0.895 122.086 121.223 -0.054 0.000 2.131 93 L HA -0.060 4.270 4.340 -0.017 0.000 0.206 93 L C 2.355 179.197 176.870 -0.047 0.000 1.087 93 L CA 1.533 56.320 54.840 -0.088 0.000 0.767 93 L CB -0.347 41.674 42.059 -0.063 0.000 0.917 93 L HN -0.107 nan 8.230 nan 0.000 0.441 94 R N 0.337 120.831 120.500 -0.010 0.000 2.105 94 R HA -0.235 4.095 4.340 -0.017 0.000 0.239 94 R C 2.239 178.540 176.300 0.002 0.000 1.135 94 R CA 1.990 58.095 56.100 0.007 0.000 0.967 94 R CB -0.565 29.745 30.300 0.016 0.000 0.861 94 R HN 0.279 nan 8.270 nan 0.000 0.442 95 K N 0.015 120.412 120.400 -0.006 0.000 2.026 95 K HA -0.089 4.220 4.320 -0.017 0.000 0.208 95 K C 1.885 178.483 176.600 -0.004 0.000 1.048 95 K CA 1.542 57.829 56.287 -0.000 0.000 0.929 95 K CB -0.685 31.812 32.500 -0.005 0.000 0.713 95 K HN 0.251 nan 8.250 nan 0.000 0.439 96 L N 1.363 122.566 121.223 -0.033 0.000 2.083 96 L HA -0.085 4.245 4.340 -0.017 0.000 0.209 96 L C 2.153 179.019 176.870 -0.007 0.000 1.083 96 L CA 1.918 56.734 54.840 -0.040 0.000 0.752 96 L CB -0.584 41.397 42.059 -0.130 0.000 0.899 96 L HN 0.436 nan 8.230 nan 0.000 0.433 97 E N -1.046 119.148 120.200 -0.010 0.000 2.077 97 E HA -0.190 4.150 4.350 -0.017 0.000 0.193 97 E C 2.078 178.694 176.600 0.027 0.000 0.989 97 E CA 1.561 57.967 56.400 0.011 0.000 0.800 97 E CB -0.005 29.703 29.700 0.013 0.000 0.746 97 E HN 0.401 nan 8.360 nan 0.000 0.452 98 V N 1.235 121.171 119.914 0.037 0.000 2.295 98 V HA -0.252 3.857 4.120 -0.017 0.000 0.246 98 V C 2.084 178.232 176.094 0.090 0.000 1.049 98 V CA 2.187 64.531 62.300 0.073 0.000 1.024 98 V CB -0.483 31.381 31.823 0.068 0.000 0.648 98 V HN 0.294 nan 8.190 nan 0.000 0.447 99 E N 0.041 120.280 120.200 0.066 0.000 2.110 99 E HA -0.169 4.171 4.350 -0.017 0.000 0.193 99 E C 2.288 178.943 176.600 0.092 0.000 0.988 99 E CA 1.249 57.689 56.400 0.066 0.000 0.804 99 E CB -0.309 29.416 29.700 0.042 0.000 0.745 99 E HN 0.609 nan 8.360 nan 0.000 0.458 100 A N 1.419 124.309 122.820 0.117 0.000 1.930 100 A HA -0.167 4.143 4.320 -0.017 0.000 0.217 100 A C 1.903 179.656 177.584 0.282 0.000 1.175 100 A CA 1.081 53.245 52.037 0.211 0.000 0.627 100 A CB -0.344 18.784 19.000 0.214 0.000 0.815 100 A HN 0.143 nan 8.150 nan 0.000 0.443 101 N N 0.290 119.105 118.700 0.192 0.000 2.120 101 N HA -0.174 4.556 4.740 -0.017 0.000 0.188 101 N C 1.761 177.443 175.510 0.286 0.000 1.024 101 N CA 1.363 54.555 53.050 0.237 0.000 0.852 101 N CB -0.438 38.178 38.487 0.215 0.000 1.003 101 N HN 0.655 nan 8.380 nan 0.000 0.424 102 N N 1.350 120.175 118.700 0.208 0.000 2.084 102 N HA -0.115 4.615 4.740 -0.017 0.000 0.190 102 N C 1.650 177.224 175.510 0.107 0.000 1.030 102 N CA 1.309 54.446 53.050 0.145 0.000 0.849 102 N CB 0.027 38.571 38.487 0.095 0.000 1.012 102 N HN 0.125 nan 8.380 nan 0.000 0.423 103 A N 0.368 123.228 122.820 0.066 0.000 1.877 103 A HA -0.092 4.217 4.320 -0.017 0.000 0.216 103 A C 1.910 179.436 177.584 -0.095 0.000 1.186 103 A CA 1.038 53.039 52.037 -0.059 0.000 0.620 103 A CB -0.968 17.929 19.000 -0.172 0.000 0.822 103 A HN 0.353 nan 8.150 nan 0.000 0.443 104 F N 0.240 120.267 119.950 0.127 0.000 2.407 104 F HA -0.056 4.469 4.527 -0.004 0.000 0.299 104 F C 1.998 177.939 175.800 0.236 0.000 1.097 104 F CA 1.019 59.131 58.000 0.186 0.000 1.422 104 F CB -0.093 38.971 39.000 0.107 0.000 1.067 104 F HN 0.213 nan 8.300 nan 0.000 0.539 105 D N -0.014 120.569 120.400 0.305 0.000 2.117 105 D HA -0.162 4.468 4.640 -0.017 0.000 0.197 105 D C 2.114 178.515 176.300 0.169 0.000 0.987 105 D CA 1.195 55.329 54.000 0.223 0.000 0.829 105 D CB -0.172 40.721 40.800 0.155 0.000 0.961 105 D HN 0.379 nan 8.370 nan 0.000 0.460 106 Q N -0.695 119.185 119.800 0.134 0.000 2.079 106 Q HA -0.170 4.160 4.340 -0.017 0.000 0.200 106 Q C 2.092 178.170 176.000 0.130 0.000 0.974 106 Q CA 0.890 56.747 55.803 0.090 0.000 0.840 106 Q CB -0.248 28.518 28.738 0.047 0.000 0.898 106 Q HN 0.378 nan 8.270 nan 0.000 0.430 107 Y N 1.806 122.151 120.300 0.075 0.000 2.114 107 Y HA -0.314 4.223 4.550 -0.023 0.000 0.282 107 Y C 2.471 178.562 175.900 0.317 0.000 1.165 107 Y CA 2.054 60.255 58.100 0.168 0.000 1.148 107 Y CB -0.147 38.390 38.460 0.127 0.000 0.972 107 Y HN -0.066 nan 8.280 nan 0.000 0.504 108 R N 0.240 120.925 120.500 0.308 0.000 2.083 108 R HA -0.186 4.144 4.340 -0.017 0.000 0.237 108 R C 1.835 178.259 176.300 0.208 0.000 1.137 108 R CA 2.139 58.408 56.100 0.281 0.000 0.951 108 R CB -0.499 29.917 30.300 0.194 0.000 0.851 108 R HN 0.380 nan 8.270 nan 0.000 0.434 109 D N 0.648 121.117 120.400 0.114 0.000 2.144 109 D HA -0.156 4.474 4.640 -0.017 0.000 0.199 109 D C 2.034 178.329 176.300 -0.009 0.000 0.984 109 D CA 1.193 55.226 54.000 0.055 0.000 0.834 109 D CB -0.099 40.718 40.800 0.028 0.000 0.955 109 D HN 0.318 nan 8.370 nan 0.000 0.465 110 L N -0.898 120.291 121.223 -0.058 0.000 2.093 110 L HA -0.151 4.178 4.340 -0.017 0.000 0.208 110 L C 2.112 178.786 176.870 -0.326 0.000 1.085 110 L CA 0.988 55.716 54.840 -0.186 0.000 0.755 110 L CB -0.257 41.677 42.059 -0.208 0.000 0.904 110 L HN 0.058 nan 8.230 nan 0.000 0.435 111 Y N -2.619 117.491 120.300 -0.316 0.000 2.524 111 Y HA 0.071 4.612 4.550 -0.014 0.000 0.270 111 Y C 1.728 177.265 175.900 -0.605 0.000 1.094 111 Y CA 0.407 58.205 58.100 -0.504 0.000 1.276 111 Y CB 0.430 38.423 38.460 -0.778 0.000 1.130 111 Y HN -0.036 nan 8.280 nan 0.000 0.536 112 F N -0.619 119.260 119.950 -0.118 0.000 2.727 112 F HA 0.160 4.674 4.527 -0.022 0.000 0.302 112 F C 0.590 176.336 175.800 -0.090 0.000 1.107 112 F CA -0.083 57.836 58.000 -0.135 0.000 1.277 112 F CB 0.116 39.034 39.000 -0.137 0.000 1.079 112 F HN -0.183 nan 8.300 nan 0.000 0.594 113 E N 0.773 121.020 120.200 0.078 0.000 2.440 113 E HA -0.128 4.212 4.350 -0.017 0.000 0.246 113 E C 0.588 177.220 176.600 0.053 0.000 1.165 113 E CA 0.392 56.811 56.400 0.031 0.000 0.726 113 E CB -1.610 28.083 29.700 -0.012 0.000 1.271 113 E HN 0.635 nan 8.360 nan 0.000 0.397 114 G N -1.751 107.098 108.800 0.082 0.000 2.350 114 G HA2 0.491 4.441 3.960 -0.017 0.000 0.276 114 G HA3 0.491 4.441 3.960 -0.017 0.000 0.276 114 G C 0.151 175.089 174.900 0.062 0.000 1.313 114 G CA 0.032 45.169 45.100 0.061 0.000 0.903 114 G HN 1.030 nan 8.290 nan 0.000 0.490 115 G N -2.413 106.414 108.800 0.045 0.000 2.681 115 G HA2 0.345 4.295 3.960 -0.017 0.000 0.220 115 G HA3 0.345 4.295 3.960 -0.017 0.000 0.220 115 G C -0.448 174.467 174.900 0.026 0.000 1.353 115 G CA 0.500 45.613 45.100 0.021 0.000 0.872 115 G HN 1.906 nan 8.290 nan 0.000 0.557 116 V N 0.302 120.230 119.914 0.023 0.000 2.876 116 V HA 0.857 4.966 4.120 -0.017 0.000 0.312 116 V C 0.358 176.504 176.094 0.087 0.000 1.085 116 V CA 0.150 62.502 62.300 0.087 0.000 0.945 116 V CB 1.986 33.877 31.823 0.113 0.000 1.017 116 V HN 1.892 nan 8.190 nan 0.000 0.428 117 S N 1.725 117.532 115.700 0.178 0.000 2.599 117 S HA 0.922 5.382 4.470 -0.017 0.000 0.287 117 S C -0.835 173.872 174.600 0.179 0.000 1.105 117 S CA -0.775 57.519 58.200 0.156 0.000 0.899 117 S CB 2.183 65.496 63.200 0.188 0.000 1.100 117 S HN 0.663 nan 8.310 nan 0.000 0.482 118 S N 0.224 115.931 115.700 0.011 0.000 2.543 118 S HA 0.644 5.104 4.470 -0.017 0.000 0.273 118 S C -1.448 172.902 174.600 -0.418 0.000 1.152 118 S CA -0.682 57.358 58.200 -0.267 0.000 0.910 118 S CB 1.652 64.716 63.200 -0.228 0.000 1.105 118 S HN 0.787 nan 8.310 nan 0.000 0.465 119 V N 3.278 122.814 119.914 -0.631 0.000 2.588 119 V HA 0.595 4.705 4.120 -0.017 0.000 0.304 119 V C -1.699 174.004 176.094 -0.652 0.000 1.042 119 V CA -0.629 61.393 62.300 -0.464 0.000 0.877 119 V CB 1.327 33.038 31.823 -0.186 0.000 0.996 119 V HN 0.914 nan 8.190 nan 0.000 0.425 120 Y N 4.333 124.690 120.300 0.095 0.000 2.406 120 Y HA 0.740 5.282 4.550 -0.013 0.000 0.340 120 Y C -0.173 175.882 175.900 0.259 0.000 0.975 120 Y CA -0.786 57.411 58.100 0.163 0.000 1.056 120 Y CB 1.878 40.474 38.460 0.225 0.000 1.210 120 Y HN 0.402 nan 8.280 nan 0.000 0.448 121 L N 2.448 123.885 121.223 0.356 0.000 2.303 121 L HA 0.661 4.991 4.340 -0.017 0.000 0.266 121 L C -1.256 175.880 176.870 0.442 0.000 1.011 121 L CA -1.002 53.985 54.840 0.246 0.000 0.818 121 L CB 2.234 44.346 42.059 0.089 0.000 1.326 121 L HN 0.843 nan 8.230 nan 0.000 0.435 122 W N -0.689 120.678 121.300 0.112 0.000 3.296 122 W HA 0.487 5.138 4.660 -0.016 0.000 0.314 122 W C -1.388 175.190 176.519 0.098 0.000 1.238 122 W CA -0.773 56.618 57.345 0.076 0.000 1.193 122 W CB 0.508 29.994 29.460 0.043 0.000 1.383 122 W HN 0.195 nan 8.180 nan 0.000 0.545 123 D N 2.344 122.894 120.400 0.251 0.000 2.339 123 D HA 0.473 5.103 4.640 -0.017 0.000 0.245 123 D C -0.128 176.270 176.300 0.165 0.000 1.115 123 D CA 0.121 54.212 54.000 0.151 0.000 0.917 123 D CB 1.558 42.416 40.800 0.096 0.000 1.192 123 D HN 0.411 nan 8.370 nan 0.000 0.428 124 L N 0.967 122.241 121.223 0.085 0.000 2.256 124 L HA 0.207 4.537 4.340 -0.017 0.000 0.261 124 L C 1.200 178.063 176.870 -0.012 0.000 1.022 124 L CA -0.953 53.921 54.840 0.057 0.000 0.828 124 L CB 1.351 43.415 42.059 0.008 0.000 1.374 124 L HN 0.165 nan 8.230 nan 0.000 0.436 125 D N -0.844 119.524 120.400 -0.054 0.000 2.123 125 D HA -0.140 4.490 4.640 -0.017 0.000 0.196 125 D C 0.881 176.873 176.300 -0.512 0.000 0.992 125 D CA 1.765 55.620 54.000 -0.243 0.000 0.833 125 D CB 0.159 40.849 40.800 -0.184 0.000 0.954 125 D HN 0.351 nan 8.370 nan 0.000 0.455 126 H N -1.429 117.649 119.070 0.014 0.000 2.651 126 H HA 0.543 5.089 4.556 -0.018 0.000 0.241 126 H C 0.773 176.100 175.328 -0.002 0.000 1.225 126 H CA 0.102 56.156 56.048 0.009 0.000 0.942 126 H CB 0.843 30.604 29.762 -0.002 0.000 1.996 126 H HN 0.098 nan 8.280 nan 0.000 0.600 127 G N 0.521 109.355 108.800 0.057 0.000 2.441 127 G HA2 0.300 4.250 3.960 -0.017 0.000 0.225 127 G HA3 0.300 4.250 3.960 -0.017 0.000 0.225 127 G C -1.781 173.173 174.900 0.090 0.000 1.200 127 G CA -0.453 44.666 45.100 0.031 0.000 0.947 127 G HN 0.164 nan 8.290 nan 0.000 0.484 128 F N -1.818 117.998 119.950 -0.223 0.000 2.779 128 F HA 0.945 5.460 4.527 -0.019 0.000 0.316 128 F C -0.323 175.200 175.800 -0.462 0.000 1.164 128 F CA -0.840 56.979 58.000 -0.301 0.000 0.924 128 F CB 1.231 40.074 39.000 -0.261 0.000 1.348 128 F HN 1.424 nan 8.300 nan 0.000 0.467 129 A N 0.068 122.468 122.820 -0.698 0.000 2.532 129 A HA 1.021 5.331 4.320 -0.017 0.000 0.290 129 A C -0.733 176.131 177.584 -1.200 0.000 1.143 129 A CA -0.565 50.814 52.037 -1.097 0.000 0.728 129 A CB 1.393 19.582 19.000 -1.352 0.000 1.317 129 A HN 2.049 nan 8.150 nan 0.000 0.414 130 G N -1.578 106.615 108.800 -1.012 0.000 2.646 130 G HA2 0.639 4.589 3.960 -0.017 0.000 0.291 130 G HA3 0.639 4.589 3.960 -0.017 0.000 0.291 130 G C -1.957 172.839 174.900 -0.173 0.000 1.445 130 G CA 0.070 44.853 45.100 -0.529 0.000 0.814 130 G HN 1.768 nan 8.290 nan 0.000 0.495 131 V N 0.474 120.500 119.914 0.186 0.000 2.656 131 V HA 0.775 4.885 4.120 -0.017 0.000 0.307 131 V C -1.212 174.955 176.094 0.122 0.000 1.051 131 V CA -0.884 61.593 62.300 0.294 0.000 0.893 131 V CB 1.502 33.739 31.823 0.690 0.000 0.999 131 V HN 0.607 nan 8.190 nan 0.000 0.426 132 I N 7.343 127.925 120.570 0.021 0.000 2.362 132 I HA 0.496 4.655 4.170 -0.017 0.000 0.289 132 I C -0.339 175.796 176.117 0.031 0.000 0.994 132 I CA 0.005 61.210 61.300 -0.159 0.000 1.158 132 I CB 1.589 39.267 38.000 -0.536 0.000 1.315 132 I HN 0.421 nan 8.210 nan 0.000 0.451 133 L N 7.166 128.402 121.223 0.022 0.000 2.329 133 L HA 0.674 5.004 4.340 -0.017 0.000 0.279 133 L C -0.623 176.288 176.870 0.068 0.000 1.014 133 L CA -0.583 54.306 54.840 0.081 0.000 0.814 133 L CB 1.576 43.705 42.059 0.117 0.000 1.257 133 L HN 0.439 nan 8.230 nan 0.000 0.424 134 I N 3.150 123.768 120.570 0.079 0.000 2.571 134 I HA 0.384 4.544 4.170 -0.017 0.000 0.289 134 I C -0.742 175.385 176.117 0.017 0.000 1.115 134 I CA -0.602 60.691 61.300 -0.012 0.000 1.045 134 I CB 2.508 40.411 38.000 -0.160 0.000 1.238 134 I HN 0.542 nan 8.210 nan 0.000 0.424 135 K N 5.532 125.920 120.400 -0.020 0.000 2.426 135 K HA 0.600 4.910 4.320 -0.017 0.000 0.254 135 K C -1.321 175.290 176.600 0.018 0.000 0.936 135 K CA -0.728 55.597 56.287 0.063 0.000 0.801 135 K CB 2.007 34.551 32.500 0.074 0.000 1.139 135 K HN 0.466 nan 8.250 nan 0.000 0.424 136 K N 2.767 123.232 120.400 0.109 0.000 2.541 136 K HA 0.546 4.855 4.320 -0.017 0.000 0.250 136 K C -1.905 174.811 176.600 0.193 0.000 0.950 136 K CA -0.409 55.950 56.287 0.121 0.000 0.805 136 K CB 1.960 34.553 32.500 0.155 0.000 1.166 136 K HN 0.592 nan 8.250 nan 0.000 0.430 137 A N 2.820 125.724 122.820 0.140 0.000 2.337 137 A HA 0.786 5.096 4.320 -0.017 0.000 0.329 137 A C 0.214 177.867 177.584 0.115 0.000 1.146 137 A CA -0.313 51.806 52.037 0.138 0.000 0.800 137 A CB 1.152 20.212 19.000 0.099 0.000 1.220 137 A HN 0.817 nan 8.150 nan 0.000 0.472 138 G N 0.191 109.061 108.800 0.117 0.000 2.563 138 G HA2 0.438 4.387 3.960 -0.017 0.000 0.283 138 G HA3 0.438 4.387 3.960 -0.017 0.000 0.283 138 G C -0.559 174.380 174.900 0.065 0.000 1.309 138 G CA -0.512 44.642 45.100 0.090 0.000 1.022 138 G HN 0.761 nan 8.290 nan 0.000 0.501 139 D N -0.841 119.589 120.400 0.051 0.000 2.531 139 D HA 0.263 4.893 4.640 -0.017 0.000 0.239 139 D C 1.520 177.843 176.300 0.038 0.000 1.144 139 D CA 1.189 55.212 54.000 0.038 0.000 0.869 139 D CB 0.947 41.764 40.800 0.029 0.000 1.160 139 D HN 0.394 nan 8.370 nan 0.000 0.484 140 G N 1.139 109.958 108.800 0.032 0.000 2.744 140 G HA2 -0.159 3.790 3.960 -0.017 0.000 0.211 140 G HA3 -0.159 3.790 3.960 -0.017 0.000 0.211 140 G C 1.369 176.283 174.900 0.024 0.000 1.143 140 G CA 0.538 45.655 45.100 0.029 0.000 0.788 140 G HN 0.501 nan 8.290 nan 0.000 0.534 141 S N -0.383 115.330 115.700 0.022 0.000 2.475 141 S HA 0.213 4.673 4.470 -0.017 0.000 0.224 141 S C 0.981 175.593 174.600 0.020 0.000 1.042 141 S CA -0.196 58.015 58.200 0.018 0.000 0.935 141 S CB 0.206 63.415 63.200 0.014 0.000 0.801 141 S HN 0.239 nan 8.310 nan 0.000 0.509 142 K N 2.590 123.004 120.400 0.023 0.000 2.436 142 K HA 0.097 4.407 4.320 -0.017 0.000 0.275 142 K C 1.295 177.912 176.600 0.028 0.000 0.999 142 K CA -0.185 56.116 56.287 0.024 0.000 0.980 142 K CB 0.549 33.065 32.500 0.026 0.000 0.919 142 K HN 0.203 nan 8.250 nan 0.000 0.484 143 K N 2.599 123.014 120.400 0.025 0.000 2.160 143 K HA -0.148 4.162 4.320 -0.017 0.000 0.206 143 K C 0.608 177.231 176.600 0.037 0.000 1.047 143 K CA 1.540 57.844 56.287 0.028 0.000 0.930 143 K CB -0.332 32.182 32.500 0.023 0.000 0.720 143 K HN 0.489 nan 8.250 nan 0.000 0.450 144 I N 2.107 122.703 120.570 0.043 0.000 2.354 144 I HA 0.160 4.320 4.170 -0.017 0.000 0.292 144 I C -0.206 175.954 176.117 0.072 0.000 0.989 144 I CA -1.056 60.280 61.300 0.060 0.000 1.188 144 I CB 1.540 39.577 38.000 0.060 0.000 1.342 144 I HN -0.175 nan 8.210 nan 0.000 0.457 145 K N 3.805 124.257 120.400 0.086 0.000 2.118 145 K HA 0.748 5.058 4.320 -0.017 0.000 0.267 145 K C -0.088 176.596 176.600 0.140 0.000 0.991 145 K CA -0.397 55.949 56.287 0.098 0.000 0.916 145 K CB 1.720 34.271 32.500 0.086 0.000 1.041 145 K HN 0.781 nan 8.250 nan 0.000 0.455 146 G N -0.375 108.518 108.800 0.154 0.000 2.718 146 G HA2 0.548 4.498 3.960 -0.017 0.000 0.295 146 G HA3 0.548 4.498 3.960 -0.017 0.000 0.295 146 G C -1.638 173.401 174.900 0.232 0.000 1.421 146 G CA -0.504 44.720 45.100 0.207 0.000 0.902 146 G HN 0.652 nan 8.290 nan 0.000 0.501 147 C N 2.182 121.669 119.300 0.312 0.000 2.891 147 C HA 0.833 5.283 4.460 -0.017 0.000 0.342 147 C C -1.913 173.344 174.990 0.444 0.000 1.126 147 C CA -0.779 58.453 59.018 0.357 0.000 1.322 147 C CB 1.096 29.034 27.740 0.331 0.000 1.763 147 C HN 0.860 nan 8.230 nan 0.000 0.491 148 W N 6.021 127.444 121.300 0.205 0.000 2.600 148 W HA 0.544 5.197 4.660 -0.012 0.000 0.325 148 W C -1.570 175.037 176.519 0.147 0.000 1.034 148 W CA -0.119 57.322 57.345 0.160 0.000 1.226 148 W CB 1.608 31.197 29.460 0.215 0.000 1.379 148 W HN 0.683 nan 8.180 nan 0.000 0.466 149 D N 3.840 124.348 120.400 0.180 0.000 2.408 149 D HA 0.268 4.897 4.640 -0.017 0.000 0.243 149 D C -0.730 175.591 176.300 0.036 0.000 1.075 149 D CA -0.127 53.988 54.000 0.192 0.000 0.832 149 D CB 2.152 43.073 40.800 0.201 0.000 1.162 149 D HN 0.026 nan 8.370 nan 0.000 0.515 150 S N 1.579 117.398 115.700 0.198 0.000 2.462 150 S HA 0.597 5.057 4.470 -0.017 0.000 0.294 150 S C 0.155 174.736 174.600 -0.032 0.000 1.144 150 S CA -0.595 57.667 58.200 0.104 0.000 1.088 150 S CB 0.802 64.248 63.200 0.410 0.000 1.009 150 S HN 0.286 nan 8.310 nan 0.000 0.484 151 I N 4.464 124.904 120.570 -0.218 0.000 2.493 151 I HA 0.274 4.433 4.170 -0.017 0.000 0.279 151 I C -0.827 175.161 176.117 -0.214 0.000 1.045 151 I CA -0.453 60.781 61.300 -0.110 0.000 1.106 151 I CB 0.939 38.920 38.000 -0.031 0.000 1.216 151 I HN 0.513 nan 8.210 nan 0.000 0.459 152 H N 5.534 124.642 119.070 0.062 0.000 2.511 152 H HA 0.493 5.040 4.556 -0.015 0.000 0.328 152 H C -0.751 174.608 175.328 0.052 0.000 1.044 152 H CA -0.604 55.461 56.048 0.027 0.000 1.212 152 H CB 2.764 32.494 29.762 -0.053 0.000 1.428 152 H HN 0.169 nan 8.280 nan 0.000 0.483 153 V N 4.663 124.677 119.914 0.166 0.000 2.378 153 V HA 0.167 4.276 4.120 -0.017 0.000 0.288 153 V C -0.069 176.036 176.094 0.018 0.000 1.016 153 V CA -0.698 61.674 62.300 0.120 0.000 0.840 153 V CB 2.101 34.025 31.823 0.169 0.000 0.994 153 V HN 0.445 nan 8.190 nan 0.000 0.431 154 V N 5.017 124.882 119.914 -0.081 0.000 2.555 154 V HA 0.639 4.748 4.120 -0.017 0.000 0.302 154 V C -0.424 175.506 176.094 -0.273 0.000 1.038 154 V CA -0.271 61.950 62.300 -0.132 0.000 0.887 154 V CB 1.937 33.696 31.823 -0.106 0.000 0.991 154 V HN 1.011 nan 8.190 nan 0.000 0.434 155 E N 4.795 124.845 120.200 -0.249 0.000 2.176 155 E HA 0.599 4.939 4.350 -0.017 0.000 0.267 155 E C -1.837 174.517 176.600 -0.410 0.000 0.893 155 E CA -0.608 55.592 56.400 -0.333 0.000 0.761 155 E CB 2.068 31.658 29.700 -0.185 0.000 1.133 155 E HN 0.557 nan 8.360 nan 0.000 0.409 156 V N 5.026 124.546 119.914 -0.656 0.000 2.357 156 V HA 0.234 4.344 4.120 -0.017 0.000 0.284 156 V C -0.391 175.380 176.094 -0.539 0.000 1.018 156 V CA -0.718 61.109 62.300 -0.789 0.000 0.841 156 V CB 1.358 32.385 31.823 -1.327 0.000 0.991 156 V HN 0.704 nan 8.190 nan 0.000 0.437 157 Q N 3.828 123.417 119.800 -0.352 0.000 2.398 157 Q HA 0.404 4.734 4.340 -0.017 0.000 0.251 157 Q C -0.514 175.412 176.000 -0.123 0.000 0.999 157 Q CA -0.275 55.438 55.803 -0.149 0.000 0.874 157 Q CB 1.858 30.581 28.738 -0.025 0.000 1.215 157 Q HN 0.693 nan 8.270 nan 0.000 0.470 158 E N 2.427 122.595 120.200 -0.053 0.000 2.331 158 E HA 0.190 4.530 4.350 -0.017 0.000 0.272 158 E C -0.433 176.186 176.600 0.032 0.000 1.036 158 E CA -0.499 55.916 56.400 0.025 0.000 0.864 158 E CB 0.925 30.693 29.700 0.113 0.000 1.035 158 E HN 0.114 nan 8.360 nan 0.000 0.408 159 K N 1.445 121.864 120.400 0.031 0.000 2.130 159 K HA 0.149 4.458 4.320 -0.017 0.000 0.268 159 K C 0.923 177.539 176.600 0.027 0.000 0.983 159 K CA -0.231 56.066 56.287 0.016 0.000 0.893 159 K CB 1.663 34.169 32.500 0.009 0.000 1.066 159 K HN 0.611 nan 8.250 nan 0.000 0.450 160 S N 1.412 117.121 115.700 0.015 0.000 2.378 160 S HA -0.166 4.294 4.470 -0.017 0.000 0.221 160 S C 1.032 175.643 174.600 0.018 0.000 1.037 160 S CA 1.295 59.507 58.200 0.020 0.000 1.069 160 S CB -0.641 62.561 63.200 0.005 0.000 1.006 160 S HN 0.593 nan 8.310 nan 0.000 0.423 161 S N 2.726 118.432 115.700 0.009 0.000 4.120 161 S HA 0.545 5.004 4.470 -0.017 0.000 0.215 161 S C 0.942 175.550 174.600 0.014 0.000 1.347 161 S CA -0.469 57.737 58.200 0.010 0.000 0.889 161 S CB -0.525 62.677 63.200 0.004 0.000 1.585 161 S HN 0.709 nan 8.310 nan 0.000 0.447 162 G N 2.193 111.005 108.800 0.020 0.000 2.224 162 G HA2 0.114 4.064 3.960 -0.017 0.000 0.357 162 G HA3 0.114 4.064 3.960 -0.017 0.000 0.357 162 G C 0.616 175.529 174.900 0.022 0.000 1.436 162 G CA -0.322 44.793 45.100 0.025 0.000 1.070 162 G HN 0.722 nan 8.290 nan 0.000 0.556 163 R N -2.470 118.042 120.500 0.020 0.000 3.840 163 R HA -0.152 4.178 4.340 -0.017 0.000 0.464 163 R C 0.268 176.588 176.300 0.032 0.000 0.986 163 R CA 1.177 57.287 56.100 0.017 0.000 1.305 163 R CB -2.225 28.084 30.300 0.015 0.000 1.950 163 R HN 0.787 nan 8.270 nan 0.000 0.526 164 T N -1.299 113.281 114.554 0.044 0.000 2.853 164 T HA 0.799 5.139 4.350 -0.017 0.000 0.311 164 T C -1.937 172.802 174.700 0.065 0.000 1.307 164 T CA 0.103 62.243 62.100 0.068 0.000 1.019 164 T CB 2.113 71.015 68.868 0.057 0.000 1.264 164 T HN 0.414 nan 8.240 nan 0.000 0.497 165 A N 2.074 124.939 122.820 0.074 0.000 2.594 165 A HA 0.687 4.997 4.320 -0.017 0.000 0.295 165 A C -1.740 175.774 177.584 -0.118 0.000 1.071 165 A CA -0.634 51.365 52.037 -0.063 0.000 0.685 165 A CB 1.318 20.218 19.000 -0.166 0.000 1.285 165 A HN 1.016 nan 8.150 nan 0.000 0.405 166 H N 0.276 119.170 119.070 -0.294 0.000 2.517 166 H HA 0.654 5.200 4.556 -0.016 0.000 0.317 166 H C -1.783 173.318 175.328 -0.378 0.000 1.080 166 H CA -0.040 55.886 56.048 -0.204 0.000 1.301 166 H CB 0.378 30.066 29.762 -0.123 0.000 1.425 166 H HN 0.482 nan 8.280 nan 0.000 0.471 167 Y N 3.581 123.566 120.300 -0.525 0.000 2.352 167 Y HA 0.286 4.827 4.550 -0.015 0.000 0.339 167 Y C 0.104 175.696 175.900 -0.513 0.000 0.992 167 Y CA -0.821 57.029 58.100 -0.417 0.000 1.100 167 Y CB 1.488 39.810 38.460 -0.231 0.000 1.192 167 Y HN 0.514 nan 8.280 nan 0.000 0.458 168 K N 4.126 124.397 120.400 -0.215 0.000 2.483 168 K HA 0.563 4.872 4.320 -0.017 0.000 0.256 168 K C -2.064 174.499 176.600 -0.061 0.000 0.961 168 K CA -0.802 55.404 56.287 -0.135 0.000 0.873 168 K CB 0.940 33.392 32.500 -0.080 0.000 1.107 168 K HN 0.650 nan 8.250 nan 0.000 0.432 169 L N 3.640 124.847 121.223 -0.025 0.000 2.325 169 L HA 0.481 4.811 4.340 -0.017 0.000 0.281 169 L C -1.253 175.638 176.870 0.036 0.000 1.004 169 L CA 0.161 55.005 54.840 0.007 0.000 0.823 169 L CB 2.023 44.089 42.059 0.011 0.000 1.236 169 L HN 0.564 nan 8.230 nan 0.000 0.415 170 T N 3.322 117.907 114.554 0.052 0.000 2.791 170 T HA 0.606 4.945 4.350 -0.017 0.000 0.288 170 T C -0.557 174.186 174.700 0.072 0.000 0.999 170 T CA -0.462 61.671 62.100 0.056 0.000 0.952 170 T CB 1.018 69.918 68.868 0.054 0.000 0.938 170 T HN 0.625 nan 8.240 nan 0.000 0.444 171 S N 2.310 118.044 115.700 0.056 0.000 2.513 171 S HA 0.751 5.210 4.470 -0.017 0.000 0.299 171 S C -0.277 174.274 174.600 -0.082 0.000 1.087 171 S CA -0.812 57.384 58.200 -0.006 0.000 1.012 171 S CB 1.815 65.089 63.200 0.124 0.000 1.044 171 S HN 0.631 nan 8.310 nan 0.000 0.485 172 T N 2.015 116.466 114.554 -0.172 0.000 2.881 172 T HA 0.538 4.878 4.350 -0.017 0.000 0.290 172 T C -0.937 173.612 174.700 -0.252 0.000 1.000 172 T CA -0.456 61.546 62.100 -0.164 0.000 0.978 172 T CB 1.384 70.188 68.868 -0.107 0.000 0.997 172 T HN 0.353 nan 8.240 nan 0.000 0.443 173 V N 4.768 124.501 119.914 -0.302 0.000 2.409 173 V HA 0.489 4.599 4.120 -0.017 0.000 0.291 173 V C -0.294 175.483 176.094 -0.528 0.000 1.020 173 V CA -0.731 61.272 62.300 -0.494 0.000 0.848 173 V CB 1.549 32.949 31.823 -0.706 0.000 0.990 173 V HN 0.850 nan 8.190 nan 0.000 0.430 174 M N 6.232 125.521 119.600 -0.518 0.000 2.129 174 M HA 0.529 4.998 4.480 -0.017 0.000 0.348 174 M C -1.081 174.734 176.300 -0.809 0.000 1.116 174 M CA -0.620 54.316 55.300 -0.606 0.000 1.022 174 M CB 1.650 34.078 32.600 -0.286 0.000 1.599 174 M HN 0.443 nan 8.290 nan 0.000 0.449 175 L N 4.616 125.285 121.223 -0.922 0.000 2.325 175 L HA 0.625 4.955 4.340 -0.017 0.000 0.281 175 L C -2.137 174.378 176.870 -0.592 0.000 1.004 175 L CA -0.045 54.380 54.840 -0.692 0.000 0.823 175 L CB 0.969 42.526 42.059 -0.837 0.000 1.236 175 L HN 0.634 nan 8.230 nan 0.000 0.415 176 W N 6.498 127.835 121.300 0.062 0.000 2.532 176 W HA 0.731 5.381 4.660 -0.018 0.000 0.321 176 W C -1.175 175.424 176.519 0.133 0.000 1.037 176 W CA -0.554 56.857 57.345 0.110 0.000 1.220 176 W CB 1.333 30.837 29.460 0.073 0.000 1.361 176 W HN 0.271 nan 8.180 nan 0.000 0.468 177 L N 4.310 125.755 121.223 0.369 0.000 2.408 177 L HA 0.592 4.922 4.340 -0.017 0.000 0.268 177 L C -0.361 176.649 176.870 0.234 0.000 0.986 177 L CA -0.975 54.036 54.840 0.284 0.000 0.820 177 L CB 1.950 44.192 42.059 0.305 0.000 1.303 177 L HN 0.480 nan 8.230 nan 0.000 0.411 178 Q N 1.257 121.164 119.800 0.178 0.000 2.472 178 Q HA 0.683 5.013 4.340 -0.017 0.000 0.281 178 Q C -1.505 174.555 176.000 0.100 0.000 0.997 178 Q CA -0.773 55.109 55.803 0.132 0.000 0.828 178 Q CB 2.964 31.771 28.738 0.115 0.000 1.443 178 Q HN 0.455 nan 8.270 nan 0.000 0.390 179 T N 0.660 115.262 114.554 0.080 0.000 2.923 179 T HA 0.509 4.849 4.350 -0.017 0.000 0.311 179 T C -1.691 173.037 174.700 0.047 0.000 1.183 179 T CA -0.485 61.652 62.100 0.062 0.000 1.020 179 T CB 1.171 70.076 68.868 0.061 0.000 1.165 179 T HN 0.667 nan 8.240 nan 0.000 0.482 180 N N 2.881 121.603 118.700 0.038 0.000 2.918 180 N HA 0.352 5.082 4.740 -0.017 0.000 0.270 180 N C -0.904 174.621 175.510 0.026 0.000 1.536 180 N CA -0.544 52.524 53.050 0.029 0.000 0.877 180 N CB 0.876 39.377 38.487 0.024 0.000 1.190 180 N HN 0.366 nan 8.380 nan 0.000 0.492 181 K N -0.311 120.105 120.400 0.027 0.000 2.098 181 K HA 0.359 4.668 4.320 -0.017 0.000 0.258 181 K C 0.802 177.414 176.600 0.019 0.000 0.973 181 K CA -0.510 55.790 56.287 0.023 0.000 0.898 181 K CB 1.288 33.802 32.500 0.024 0.000 1.057 181 K HN 0.170 nan 8.250 nan 0.000 0.447 182 T N 0.949 115.513 114.554 0.016 0.000 2.580 182 T HA -0.198 4.142 4.350 -0.017 0.000 0.265 182 T C 1.860 176.568 174.700 0.015 0.000 1.063 182 T CA 1.897 64.005 62.100 0.014 0.000 1.170 182 T CB -0.532 68.343 68.868 0.012 0.000 0.863 182 T HN 0.902 nan 8.240 nan 0.000 0.418 183 G N 0.197 109.006 108.800 0.015 0.000 2.469 183 G HA2 -0.246 3.703 3.960 -0.017 0.000 0.219 183 G HA3 -0.246 3.703 3.960 -0.017 0.000 0.219 183 G C 1.852 176.762 174.900 0.017 0.000 1.150 183 G CA 1.422 46.531 45.100 0.015 0.000 0.763 183 G HN 0.548 nan 8.290 nan 0.000 0.561 184 S N -1.012 114.701 115.700 0.021 0.000 2.486 184 S HA 0.376 4.836 4.470 -0.017 0.000 0.220 184 S C 1.676 176.290 174.600 0.023 0.000 1.011 184 S CA 1.134 59.348 58.200 0.024 0.000 0.921 184 S CB -0.374 62.844 63.200 0.030 0.000 0.785 184 S HN 1.405 nan 8.310 nan 0.000 0.517 185 G N 0.564 109.377 108.800 0.022 0.000 2.536 185 G HA2 -0.250 3.700 3.960 -0.017 0.000 0.280 185 G HA3 -0.250 3.700 3.960 -0.017 0.000 0.280 185 G C -0.094 174.821 174.900 0.024 0.000 1.152 185 G CA 0.214 45.326 45.100 0.020 0.000 0.970 185 G HN 0.555 nan 8.290 nan 0.000 0.549 186 T N 1.675 116.244 114.554 0.024 0.000 2.733 186 T HA 0.582 4.921 4.350 -0.017 0.000 0.294 186 T C 0.164 174.885 174.700 0.035 0.000 0.956 186 T CA 0.565 62.682 62.100 0.028 0.000 0.987 186 T CB 0.834 69.716 68.868 0.024 0.000 0.920 186 T HN 0.638 nan 8.240 nan 0.000 0.470 187 M N 4.957 124.584 119.600 0.046 0.000 2.151 187 M HA 0.428 4.898 4.480 -0.017 0.000 0.290 187 M C -1.427 174.917 176.300 0.074 0.000 0.965 187 M CA -0.655 54.678 55.300 0.055 0.000 0.930 187 M CB 0.990 33.625 32.600 0.059 0.000 1.560 187 M HN 0.346 nan 8.290 nan 0.000 0.438 188 N N 5.266 124.011 118.700 0.075 0.000 2.442 188 N HA 0.419 5.148 4.740 -0.017 0.000 0.274 188 N C -2.284 173.288 175.510 0.103 0.000 1.002 188 N CA -0.395 52.718 53.050 0.104 0.000 0.910 188 N CB 1.906 40.452 38.487 0.097 0.000 1.244 188 N HN 0.732 nan 8.380 nan 0.000 0.492 189 L N 3.603 124.910 121.223 0.141 0.000 2.318 189 L HA 0.794 5.123 4.340 -0.017 0.000 0.277 189 L C -0.105 176.866 176.870 0.169 0.000 1.008 189 L CA -0.199 54.698 54.840 0.094 0.000 0.846 189 L CB 0.938 43.077 42.059 0.134 0.000 1.220 189 L HN 0.626 nan 8.230 nan 0.000 0.423 190 G N 1.671 110.515 108.800 0.072 0.000 2.721 190 G HA2 0.802 4.752 3.960 -0.017 0.000 0.296 190 G HA3 0.802 4.752 3.960 -0.017 0.000 0.296 190 G C -0.552 174.230 174.900 -0.195 0.000 1.383 190 G CA -0.117 45.036 45.100 0.089 0.000 0.788 190 G HN 1.154 nan 8.290 nan 0.000 0.500 191 G N -1.111 107.303 108.800 -0.643 0.000 2.236 191 G HA2 0.587 4.536 3.960 -0.017 0.000 0.231 191 G HA3 0.587 4.536 3.960 -0.017 0.000 0.231 191 G C -0.199 174.351 174.900 -0.582 0.000 1.334 191 G CA 0.664 45.442 45.100 -0.536 0.000 1.137 191 G HN 2.530 nan 8.290 nan 0.000 0.482 192 S N -1.496 114.022 115.700 -0.303 0.000 2.615 192 S HA 0.770 5.229 4.470 -0.017 0.000 0.268 192 S C -1.386 173.116 174.600 -0.163 0.000 1.146 192 S CA -0.712 57.326 58.200 -0.270 0.000 0.818 192 S CB 1.635 64.669 63.200 -0.276 0.000 1.111 192 S HN 1.332 nan 8.310 nan 0.000 0.465 193 L N 0.896 122.018 121.223 -0.169 0.000 2.381 193 L HA 0.759 5.089 4.340 -0.017 0.000 0.268 193 L C -0.695 176.108 176.870 -0.113 0.000 0.997 193 L CA -0.591 54.179 54.840 -0.117 0.000 0.818 193 L CB 2.609 44.609 42.059 -0.099 0.000 1.310 193 L HN 0.847 nan 8.230 nan 0.000 0.416 194 T N 1.947 116.458 114.554 -0.072 0.000 2.876 194 T HA 0.599 4.939 4.350 -0.017 0.000 0.289 194 T C -0.758 173.926 174.700 -0.027 0.000 1.014 194 T CA -0.624 61.444 62.100 -0.052 0.000 0.986 194 T CB 2.440 71.286 68.868 -0.037 0.000 1.021 194 T HN 0.526 nan 8.240 nan 0.000 0.458 195 R N 1.498 121.992 120.500 -0.011 0.000 2.836 195 R HA 0.637 4.967 4.340 -0.017 0.000 0.269 195 R C -1.774 174.538 176.300 0.021 0.000 1.010 195 R CA -0.692 55.413 56.100 0.007 0.000 0.930 195 R CB 2.014 32.323 30.300 0.015 0.000 1.218 195 R HN 0.669 nan 8.270 nan 0.000 0.473 196 Q N 3.251 123.065 119.800 0.024 0.000 2.377 196 Q HA 0.506 4.836 4.340 -0.017 0.000 0.279 196 Q C -1.676 174.339 176.000 0.026 0.000 1.049 196 Q CA -0.780 55.040 55.803 0.028 0.000 0.825 196 Q CB 2.218 30.972 28.738 0.026 0.000 1.401 196 Q HN 0.682 nan 8.270 nan 0.000 0.404 197 M N 0.344 119.958 119.600 0.022 0.000 2.569 197 M HA 0.652 5.122 4.480 -0.017 0.000 0.279 197 M C -1.723 174.579 176.300 0.003 0.000 1.253 197 M CA -0.838 54.472 55.300 0.017 0.000 0.867 197 M CB 2.695 35.304 32.600 0.015 0.000 1.727 197 M HN 0.520 nan 8.290 nan 0.000 0.467 198 E N 0.998 121.202 120.200 0.007 0.000 2.308 198 E HA 0.641 4.980 4.350 -0.017 0.000 0.275 198 E C -1.740 174.858 176.600 -0.004 0.000 0.890 198 E CA -0.927 55.452 56.400 -0.034 0.000 0.754 198 E CB 3.518 33.252 29.700 0.056 0.000 1.207 198 E HN 0.603 nan 8.360 nan 0.000 0.426 199 K N 2.062 122.421 120.400 -0.068 0.000 2.546 199 K HA 0.265 4.575 4.320 -0.017 0.000 0.264 199 K C -1.661 175.003 176.600 0.107 0.000 0.937 199 K CA -0.677 55.635 56.287 0.042 0.000 0.833 199 K CB 1.633 34.151 32.500 0.030 0.000 1.378 199 K HN 0.359 nan 8.250 nan 0.000 0.432 200 D N 2.475 122.986 120.400 0.184 0.000 2.177 200 D HA 0.260 4.889 4.640 -0.017 0.000 0.247 200 D C -0.869 175.539 176.300 0.180 0.000 1.063 200 D CA 0.100 54.231 54.000 0.219 0.000 0.867 200 D CB 1.882 42.790 40.800 0.181 0.000 1.168 200 D HN 0.471 nan 8.370 nan 0.000 0.445 201 E N 0.124 120.465 120.200 0.235 0.000 2.413 201 E HA 0.274 4.614 4.350 -0.017 0.000 0.277 201 E C -1.100 175.608 176.600 0.179 0.000 0.958 201 E CA -0.638 55.875 56.400 0.188 0.000 0.779 201 E CB 1.758 31.558 29.700 0.167 0.000 1.278 201 E HN 0.134 nan 8.360 nan 0.000 0.456 202 T N 1.243 115.860 114.554 0.104 0.000 2.884 202 T HA 0.285 4.625 4.350 -0.017 0.000 0.298 202 T C -0.549 174.197 174.700 0.077 0.000 0.998 202 T CA -0.318 61.827 62.100 0.075 0.000 1.124 202 T CB 0.634 69.526 68.868 0.039 0.000 0.931 202 T HN 0.145 nan 8.240 nan 0.000 0.531 203 V N 4.073 124.019 119.914 0.054 0.000 2.409 203 V HA 0.683 4.793 4.120 -0.017 0.000 0.291 203 V C 0.109 176.187 176.094 -0.027 0.000 1.020 203 V CA -0.641 61.660 62.300 0.002 0.000 0.848 203 V CB 1.217 33.002 31.823 -0.063 0.000 0.990 203 V HN 1.111 nan 8.190 nan 0.000 0.430 204 S N 1.769 117.449 115.700 -0.033 0.000 2.705 204 S HA 0.472 4.932 4.470 -0.017 0.000 0.280 204 S C 0.170 174.751 174.600 -0.031 0.000 1.174 204 S CA -0.748 57.435 58.200 -0.027 0.000 0.823 204 S CB 1.841 65.034 63.200 -0.012 0.000 1.162 204 S HN 0.437 nan 8.310 nan 0.000 0.487 205 D N 1.712 122.098 120.400 -0.022 0.000 2.144 205 D HA -0.058 4.572 4.640 -0.017 0.000 0.199 205 D C 2.035 178.325 176.300 -0.017 0.000 0.984 205 D CA 1.987 55.975 54.000 -0.019 0.000 0.834 205 D CB -0.433 40.359 40.800 -0.013 0.000 0.955 205 D HN 0.637 nan 8.370 nan 0.000 0.465 206 S N -1.292 114.399 115.700 -0.015 0.000 2.496 206 S HA 0.059 4.519 4.470 -0.017 0.000 0.224 206 S C 1.199 175.789 174.600 -0.017 0.000 0.996 206 S CA -0.083 58.108 58.200 -0.014 0.000 0.927 206 S CB 0.388 63.582 63.200 -0.011 0.000 0.774 206 S HN 0.000 nan 8.310 nan 0.000 0.524 207 S N 3.370 119.059 115.700 -0.019 0.000 2.235 207 S HA 0.431 4.890 4.470 -0.017 0.000 0.152 207 S C -2.761 171.826 174.600 -0.023 0.000 1.649 207 S CA -1.467 56.720 58.200 -0.021 0.000 1.277 207 S CB 0.664 63.853 63.200 -0.018 0.000 1.299 207 S HN 0.303 nan 8.310 nan 0.000 0.388 208 P HA 0.201 nan 4.420 nan 0.000 0.277 208 P C 0.767 178.094 177.300 0.045 0.000 1.276 208 P CA -0.230 62.852 63.100 -0.031 0.000 0.788 208 P CB 0.516 32.210 31.700 -0.010 0.000 1.114 209 H N -0.136 119.027 119.070 0.156 0.000 2.321 209 H HA -0.120 4.425 4.556 -0.018 0.000 0.295 209 H C 1.975 177.399 175.328 0.160 0.000 1.102 209 H CA 1.693 57.895 56.048 0.258 0.000 1.266 209 H CB -0.766 29.231 29.762 0.391 0.000 1.363 209 H HN 0.329 nan 8.280 nan 0.000 0.492 210 I N 0.326 121.041 120.570 0.241 0.000 2.226 210 I HA -0.243 3.917 4.170 -0.017 0.000 0.245 210 I C 2.796 178.921 176.117 0.014 0.000 1.100 210 I CA 0.968 62.348 61.300 0.134 0.000 1.374 210 I CB -0.349 37.699 38.000 0.080 0.000 1.057 210 I HN 0.168 nan 8.210 nan 0.000 0.413 211 A N 1.133 123.947 122.820 -0.009 0.000 1.902 211 A HA -0.200 4.109 4.320 -0.017 0.000 0.217 211 A C 2.068 179.594 177.584 -0.097 0.000 1.181 211 A CA 1.862 53.862 52.037 -0.062 0.000 0.623 211 A CB -0.621 18.353 19.000 -0.044 0.000 0.818 211 A HN 0.401 nan 8.150 nan 0.000 0.443 212 N N 0.254 118.881 118.700 -0.122 0.000 2.120 212 N HA -0.090 4.640 4.740 -0.017 0.000 0.188 212 N C 1.636 176.936 175.510 -0.349 0.000 1.024 212 N CA 1.582 54.448 53.050 -0.307 0.000 0.852 212 N CB -0.490 37.653 38.487 -0.574 0.000 1.003 212 N HN 0.573 nan 8.380 nan 0.000 0.424 213 I N 0.582 121.024 120.570 -0.213 0.000 2.252 213 I HA -0.144 4.015 4.170 -0.017 0.000 0.245 213 I C 2.433 178.538 176.117 -0.019 0.000 1.102 213 I CA 1.215 62.460 61.300 -0.091 0.000 1.385 213 I CB -0.664 37.397 38.000 0.101 0.000 1.064 213 I HN 0.135 nan 8.210 nan 0.000 0.414 214 G N 0.535 109.315 108.800 -0.033 0.000 2.446 214 G HA2 -0.282 3.668 3.960 -0.017 0.000 0.217 214 G HA3 -0.282 3.668 3.960 -0.017 0.000 0.217 214 G C 1.805 176.618 174.900 -0.146 0.000 1.168 214 G CA 0.671 45.678 45.100 -0.155 0.000 0.771 214 G HN 0.261 nan 8.290 nan 0.000 0.551 215 R N -0.268 120.162 120.500 -0.117 0.000 2.081 215 R HA 0.085 4.415 4.340 -0.017 0.000 0.235 215 R C 2.607 178.855 176.300 -0.086 0.000 1.131 215 R CA 0.914 56.965 56.100 -0.081 0.000 0.960 215 R CB -0.289 29.960 30.300 -0.085 0.000 0.856 215 R HN 0.394 nan 8.270 nan 0.000 0.436 216 L N -0.297 120.852 121.223 -0.124 0.000 2.027 216 L HA -0.157 4.173 4.340 -0.017 0.000 0.206 216 L C 2.403 179.210 176.870 -0.105 0.000 1.074 216 L CA 0.918 55.693 54.840 -0.108 0.000 0.745 216 L CB -0.432 41.545 42.059 -0.137 0.000 0.898 216 L HN 0.066 nan 8.230 nan 0.000 0.433 217 V N 0.104 119.916 119.914 -0.170 0.000 2.287 217 V HA -0.337 3.772 4.120 -0.017 0.000 0.248 217 V C 2.521 178.494 176.094 -0.201 0.000 1.053 217 V CA 2.157 64.264 62.300 -0.322 0.000 1.027 217 V CB -0.472 31.064 31.823 -0.477 0.000 0.646 217 V HN 0.520 nan 8.190 nan 0.000 0.447 218 E N -0.063 120.047 120.200 -0.151 0.000 2.038 218 E HA -0.289 4.050 4.350 -0.017 0.000 0.195 218 E C 1.924 178.526 176.600 0.003 0.000 1.000 218 E CA 1.816 58.214 56.400 -0.005 0.000 0.803 218 E CB -0.134 29.639 29.700 0.122 0.000 0.750 218 E HN 0.606 nan 8.360 nan 0.000 0.448 219 D N 0.141 120.545 120.400 0.006 0.000 2.117 219 D HA -0.186 4.443 4.640 -0.017 0.000 0.197 219 D C 1.915 178.237 176.300 0.036 0.000 0.987 219 D CA 1.177 55.190 54.000 0.022 0.000 0.829 219 D CB -0.290 40.516 40.800 0.010 0.000 0.961 219 D HN 0.229 nan 8.370 nan 0.000 0.460 220 M N 1.179 120.802 119.600 0.038 0.000 2.067 220 M HA -0.139 4.331 4.480 -0.017 0.000 0.260 220 M C 1.728 178.114 176.300 0.144 0.000 1.069 220 M CA 1.643 56.995 55.300 0.087 0.000 1.117 220 M CB -0.238 32.430 32.600 0.114 0.000 1.334 220 M HN -0.095 nan 8.290 nan 0.000 0.407 221 E N -0.359 119.952 120.200 0.184 0.000 2.110 221 E HA -0.192 4.148 4.350 -0.017 0.000 0.193 221 E C 1.750 178.450 176.600 0.166 0.000 0.988 221 E CA 1.167 57.728 56.400 0.268 0.000 0.804 221 E CB -0.350 29.550 29.700 0.333 0.000 0.745 221 E HN 0.580 nan 8.360 nan 0.000 0.458 222 N N 1.094 119.830 118.700 0.060 0.000 2.120 222 N HA -0.130 4.600 4.740 -0.017 0.000 0.188 222 N C 1.556 177.115 175.510 0.081 0.000 1.024 222 N CA 1.049 54.130 53.050 0.051 0.000 0.852 222 N CB -0.090 38.424 38.487 0.045 0.000 1.003 222 N HN 0.143 nan 8.380 nan 0.000 0.424 223 K N 0.575 121.021 120.400 0.076 0.000 2.001 223 K HA 0.063 4.373 4.320 -0.017 0.000 0.208 223 K C 2.079 178.720 176.600 0.068 0.000 1.048 223 K CA 0.791 57.116 56.287 0.064 0.000 0.932 223 K CB -0.141 32.391 32.500 0.052 0.000 0.715 223 K HN 0.115 nan 8.250 nan 0.000 0.437 224 I N 0.889 121.509 120.570 0.083 0.000 2.361 224 I HA -0.276 3.884 4.170 -0.017 0.000 0.251 224 I C 2.644 178.799 176.117 0.063 0.000 1.133 224 I CA 0.983 62.313 61.300 0.050 0.000 1.413 224 I CB -0.225 37.796 38.000 0.035 0.000 1.073 224 I HN 0.187 nan 8.210 nan 0.000 0.424 225 R N 0.431 121.038 120.500 0.178 0.000 2.081 225 R HA -0.192 4.137 4.340 -0.017 0.000 0.235 225 R C 2.485 178.862 176.300 0.129 0.000 1.131 225 R CA 1.870 58.118 56.100 0.247 0.000 0.960 225 R CB -0.198 30.269 30.300 0.279 0.000 0.856 225 R HN 0.211 nan 8.270 nan 0.000 0.436 226 S N -0.696 115.061 115.700 0.095 0.000 2.355 226 S HA -0.104 4.356 4.470 -0.017 0.000 0.222 226 S C 1.689 176.320 174.600 0.052 0.000 1.031 226 S CA 1.856 60.100 58.200 0.074 0.000 0.993 226 S CB -0.240 62.997 63.200 0.061 0.000 0.859 226 S HN 0.509 nan 8.310 nan 0.000 0.453 227 T N 2.707 117.280 114.554 0.031 0.000 2.788 227 T HA 0.035 4.374 4.350 -0.017 0.000 0.268 227 T C 1.733 176.427 174.700 -0.010 0.000 1.044 227 T CA 1.237 63.343 62.100 0.010 0.000 1.139 227 T CB -0.338 68.530 68.868 -0.001 0.000 0.867 227 T HN 0.290 nan 8.240 nan 0.000 0.454 228 L N 1.104 122.299 121.223 -0.047 0.000 2.027 228 L HA -0.101 4.229 4.340 -0.017 0.000 0.206 228 L C 2.663 179.436 176.870 -0.163 0.000 1.074 228 L CA 1.321 56.072 54.840 -0.149 0.000 0.745 228 L CB -0.557 41.318 42.059 -0.306 0.000 0.898 228 L HN 0.270 nan 8.230 nan 0.000 0.433 229 N N 0.124 118.809 118.700 -0.024 0.000 2.104 229 N HA -0.230 4.500 4.740 -0.017 0.000 0.190 229 N C 1.713 177.285 175.510 0.103 0.000 1.024 229 N CA 1.607 54.737 53.050 0.133 0.000 0.853 229 N CB 0.068 38.694 38.487 0.230 0.000 1.008 229 N HN 0.304 nan 8.380 nan 0.000 0.424 230 E N -0.440 119.797 120.200 0.061 0.000 2.028 230 E HA -0.136 4.203 4.350 -0.017 0.000 0.191 230 E C 1.840 178.452 176.600 0.019 0.000 0.988 230 E CA 1.001 57.434 56.400 0.054 0.000 0.799 230 E CB -0.042 29.680 29.700 0.038 0.000 0.755 230 E HN 0.373 nan 8.360 nan 0.000 0.447 231 I N 0.342 120.910 120.570 -0.004 0.000 2.202 231 I HA -0.236 3.923 4.170 -0.017 0.000 0.242 231 I C 2.247 178.313 176.117 -0.085 0.000 1.091 231 I CA 1.521 62.802 61.300 -0.031 0.000 1.368 231 I CB -1.171 36.817 38.000 -0.021 0.000 1.058 231 I HN 0.126 nan 8.210 nan 0.000 0.410 232 Y N 0.618 120.683 120.300 -0.391 0.000 2.109 232 Y HA -0.163 4.378 4.550 -0.016 0.000 0.285 232 Y C 2.455 178.101 175.900 -0.424 0.000 1.131 232 Y CA 1.709 59.469 58.100 -0.566 0.000 1.121 232 Y CB -0.963 36.843 38.460 -1.090 0.000 0.987 232 Y HN 0.039 nan 8.280 nan 0.000 0.495 233 F N -1.880 118.175 119.950 0.175 0.000 2.776 233 F HA 0.238 4.754 4.527 -0.018 0.000 0.300 233 F C 2.031 177.867 175.800 0.060 0.000 1.116 233 F CA 0.301 58.360 58.000 0.099 0.000 1.375 233 F CB -0.232 38.820 39.000 0.087 0.000 1.109 233 F HN 0.002 nan 8.300 nan 0.000 0.585 234 G N 0.146 109.032 108.800 0.144 0.000 2.765 234 G HA2 -0.029 3.921 3.960 -0.017 0.000 0.218 234 G HA3 -0.029 3.921 3.960 -0.017 0.000 0.218 234 G C 1.337 176.263 174.900 0.042 0.000 1.271 234 G CA 0.050 45.205 45.100 0.093 0.000 0.865 234 G HN -0.047 nan 8.290 nan 0.000 0.604 235 K N 0.751 121.155 120.400 0.007 0.000 2.002 235 K HA -0.095 4.214 4.320 -0.017 0.000 0.209 235 K C 2.784 179.364 176.600 -0.033 0.000 1.048 235 K CA 2.352 58.628 56.287 -0.018 0.000 0.930 235 K CB -0.993 31.485 32.500 -0.037 0.000 0.714 235 K HN 0.399 nan 8.250 nan 0.000 0.438 236 T N -1.297 113.218 114.554 -0.065 0.000 2.833 236 T HA -0.143 4.196 4.350 -0.017 0.000 0.269 236 T C 1.940 176.625 174.700 -0.024 0.000 1.054 236 T CA 1.494 63.550 62.100 -0.074 0.000 1.135 236 T CB -0.196 68.587 68.868 -0.142 0.000 0.869 236 T HN 0.285 nan 8.240 nan 0.000 0.466 237 K N 0.810 121.217 120.400 0.013 0.000 2.062 237 K HA -0.127 4.183 4.320 -0.017 0.000 0.205 237 K C 1.791 178.405 176.600 0.023 0.000 1.051 237 K CA 1.615 57.925 56.287 0.038 0.000 0.941 237 K CB -0.217 32.331 32.500 0.080 0.000 0.719 237 K HN 0.245 nan 8.250 nan 0.000 0.440 238 D N 0.934 121.345 120.400 0.017 0.000 2.144 238 D HA -0.141 4.488 4.640 -0.017 0.000 0.199 238 D C 1.871 178.169 176.300 -0.002 0.000 0.984 238 D CA 1.046 55.052 54.000 0.009 0.000 0.834 238 D CB -0.097 40.707 40.800 0.007 0.000 0.955 238 D HN 0.294 nan 8.370 nan 0.000 0.465 239 I N 0.187 120.750 120.570 -0.012 0.000 2.252 239 I HA -0.203 3.956 4.170 -0.017 0.000 0.245 239 I C 2.347 178.456 176.117 -0.013 0.000 1.102 239 I CA 0.496 61.785 61.300 -0.019 0.000 1.385 239 I CB -0.107 37.874 38.000 -0.031 0.000 1.064 239 I HN -0.112 nan 8.210 nan 0.000 0.414 240 V N 1.277 121.186 119.914 -0.008 0.000 2.407 240 V HA -0.254 3.855 4.120 -0.017 0.000 0.248 240 V C 1.978 178.073 176.094 0.003 0.000 1.055 240 V CA 1.774 64.074 62.300 -0.001 0.000 1.049 240 V CB -0.736 31.091 31.823 0.007 0.000 0.662 240 V HN 0.477 nan 8.190 nan 0.000 0.455 241 N N 0.554 119.257 118.700 0.006 0.000 2.494 241 N HA -0.043 4.686 4.740 -0.017 0.000 0.182 241 N C 1.721 177.232 175.510 0.001 0.000 1.076 241 N CA 1.184 54.238 53.050 0.007 0.000 0.908 241 N CB 0.002 38.495 38.487 0.011 0.000 0.967 241 N HN 0.545 nan 8.380 nan 0.000 0.449 242 G N -0.035 108.762 108.800 -0.004 0.000 2.683 242 G HA2 0.045 3.994 3.960 -0.017 0.000 0.213 242 G HA3 0.045 3.994 3.960 -0.017 0.000 0.213 242 G C 1.579 176.472 174.900 -0.010 0.000 1.142 242 G CA -0.094 44.999 45.100 -0.010 0.000 0.793 242 G HN 0.166 nan 8.290 nan 0.000 0.534 243 L N -1.103 120.116 121.223 -0.007 0.000 2.127 243 L HA 0.304 4.634 4.340 -0.017 0.000 0.203 243 L C 1.548 178.417 176.870 -0.002 0.000 1.080 243 L CA 0.539 55.375 54.840 -0.006 0.000 0.768 243 L CB 0.060 42.115 42.059 -0.006 0.000 0.924 243 L HN 0.093 nan 8.230 nan 0.000 0.444 244 R N -1.218 119.283 120.500 0.001 0.000 2.817 244 R HA 0.481 4.811 4.340 -0.017 0.000 0.268 244 R C -1.398 174.906 176.300 0.007 0.000 1.027 244 R CA -0.381 55.722 56.100 0.004 0.000 0.928 244 R CB 2.289 32.592 30.300 0.006 0.000 1.228 244 R HN -0.129 nan 8.270 nan 0.000 0.469 245 S N 1.276 116.981 115.700 0.008 0.000 2.540 245 S HA 0.392 4.852 4.470 -0.017 0.000 0.275 245 S C 0.614 175.221 174.600 0.011 0.000 1.123 245 S CA -0.790 57.416 58.200 0.010 0.000 0.907 245 S CB 1.470 64.677 63.200 0.011 0.000 1.081 245 S HN 0.640 nan 8.310 nan 0.000 0.476 246 I N 1.514 122.091 120.570 0.011 0.000 2.333 246 I HA 0.038 4.197 4.170 -0.017 0.000 0.246 246 I C 0.193 176.316 176.117 0.011 0.000 1.106 246 I CA 0.652 61.959 61.300 0.011 0.000 1.411 246 I CB -0.005 38.001 38.000 0.011 0.000 1.082 246 I HN 0.565 nan 8.210 nan 0.000 0.420 247 D N 2.229 122.636 120.400 0.012 0.000 2.304 247 D HA 0.279 4.909 4.640 -0.017 0.000 0.250 247 D C 0.068 176.376 176.300 0.013 0.000 1.107 247 D CA -0.019 53.988 54.000 0.012 0.000 0.885 247 D CB 1.374 42.181 40.800 0.012 0.000 1.192 247 D HN 0.063 nan 8.370 nan 0.000 0.436 248 A N 3.006 125.834 122.820 0.013 0.000 2.566 248 A HA 0.051 4.360 4.320 -0.017 0.000 0.245 248 A C 0.605 178.199 177.584 0.017 0.000 1.056 248 A CA 0.093 52.138 52.037 0.014 0.000 0.757 248 A CB -0.289 18.719 19.000 0.012 0.000 0.979 248 A HN 0.558 nan 8.150 nan 0.000 0.508 249 I N 4.569 125.151 120.570 0.020 0.000 2.396 249 I HA 0.147 4.307 4.170 -0.017 0.000 0.289 249 I C -1.718 174.417 176.117 0.030 0.000 1.056 249 I CA -1.611 59.704 61.300 0.026 0.000 1.365 249 I CB 0.775 38.792 38.000 0.029 0.000 1.407 249 I HN 0.473 nan 8.210 nan 0.000 0.509 250 P HA -0.011 nan 4.420 nan 0.000 0.258 250 P C -1.011 176.311 177.300 0.036 0.000 1.187 250 P CA -0.210 62.907 63.100 0.029 0.000 0.767 250 P CB -0.018 31.699 31.700 0.029 0.000 0.770 251 D N 2.280 122.696 120.400 0.026 0.000 2.570 251 D HA -0.069 4.561 4.640 -0.017 0.000 0.243 251 D C 0.420 176.733 176.300 0.021 0.000 1.171 251 D CA 0.835 54.850 54.000 0.026 0.000 0.879 251 D CB -0.269 40.539 40.800 0.013 0.000 1.143 251 D HN 0.190 nan 8.370 nan 0.000 0.511 252 N N 1.917 120.645 118.700 0.047 0.000 2.564 252 N HA 0.051 4.781 4.740 -0.017 0.000 0.248 252 N C 0.049 175.555 175.510 -0.007 0.000 0.986 252 N CA -0.381 52.671 53.050 0.004 0.000 0.921 252 N CB 1.074 39.613 38.487 0.085 0.000 1.136 252 N HN 0.105 nan 8.380 nan 0.000 0.509 253 Q N 2.099 121.864 119.800 -0.058 0.000 2.398 253 Q HA 0.131 4.461 4.340 -0.017 0.000 0.204 253 Q C 1.290 177.240 176.000 -0.083 0.000 0.932 253 Q CA 0.871 56.649 55.803 -0.041 0.000 0.916 253 Q CB 0.260 28.977 28.738 -0.035 0.000 1.024 253 Q HN 0.535 nan 8.270 nan 0.000 0.504 254 K N -0.103 120.177 120.400 -0.199 0.000 2.009 254 K HA -0.156 4.154 4.320 -0.017 0.000 0.210 254 K C 1.716 178.188 176.600 -0.213 0.000 1.049 254 K CA 1.649 57.774 56.287 -0.270 0.000 0.929 254 K CB -0.365 31.857 32.500 -0.465 0.000 0.714 254 K HN 0.275 nan 8.250 nan 0.000 0.440 255 Y N 1.221 121.522 120.300 0.001 0.000 2.352 255 Y HA -0.120 4.420 4.550 -0.017 0.000 0.292 255 Y C 2.288 178.188 175.900 0.001 0.000 1.136 255 Y CA 0.451 58.552 58.100 0.001 0.000 1.227 255 Y CB 0.053 38.513 38.460 0.001 0.000 0.991 255 Y HN -0.059 nan 8.280 nan 0.000 0.545 256 K N 0.149 120.618 120.400 0.114 0.000 2.076 256 K HA -0.125 4.184 4.320 -0.017 0.000 0.204 256 K C 2.037 178.659 176.600 0.037 0.000 1.051 256 K CA 0.724 57.053 56.287 0.069 0.000 0.949 256 K CB -0.408 32.121 32.500 0.049 0.000 0.726 256 K HN 0.334 nan 8.250 nan 0.000 0.443 257 Q N 0.890 120.698 119.800 0.013 0.000 2.079 257 Q HA -0.134 4.196 4.340 -0.017 0.000 0.200 257 Q C 2.120 178.126 176.000 0.010 0.000 0.974 257 Q CA 1.075 56.879 55.803 0.002 0.000 0.840 257 Q CB -0.119 28.607 28.738 -0.019 0.000 0.898 257 Q HN 0.156 nan 8.270 nan 0.000 0.430 258 L N 1.313 122.546 121.223 0.017 0.000 2.012 258 L HA -0.216 4.113 4.340 -0.017 0.000 0.210 258 L C 2.439 179.332 176.870 0.039 0.000 1.073 258 L CA 2.226 57.084 54.840 0.030 0.000 0.748 258 L CB -0.823 41.269 42.059 0.055 0.000 0.891 258 L HN 0.188 nan 8.230 nan 0.000 0.431 259 Q N 0.284 120.115 119.800 0.052 0.000 2.124 259 Q HA -0.233 4.096 4.340 -0.017 0.000 0.202 259 Q C 2.347 178.363 176.000 0.027 0.000 0.977 259 Q CA 2.216 58.044 55.803 0.042 0.000 0.850 259 Q CB -0.326 28.441 28.738 0.048 0.000 0.901 259 Q HN 0.712 nan 8.270 nan 0.000 0.429 260 R N -0.323 120.191 120.500 0.023 0.000 2.081 260 R HA -0.125 4.204 4.340 -0.017 0.000 0.235 260 R C 1.869 178.177 176.300 0.013 0.000 1.131 260 R CA 1.665 57.774 56.100 0.015 0.000 0.960 260 R CB -0.572 29.735 30.300 0.012 0.000 0.856 260 R HN 0.293 nan 8.270 nan 0.000 0.436 261 E N 1.142 121.349 120.200 0.013 0.000 2.051 261 E HA -0.140 4.200 4.350 -0.017 0.000 0.192 261 E C 2.168 178.774 176.600 0.011 0.000 0.991 261 E CA 1.630 58.036 56.400 0.010 0.000 0.799 261 E CB -0.146 29.560 29.700 0.009 0.000 0.748 261 E HN 0.361 nan 8.360 nan 0.000 0.449 262 L N 1.035 122.267 121.223 0.015 0.000 2.201 262 L HA -0.146 4.184 4.340 -0.017 0.000 0.212 262 L C 2.718 179.595 176.870 0.012 0.000 1.105 262 L CA 1.032 55.881 54.840 0.014 0.000 0.775 262 L CB -0.530 41.540 42.059 0.018 0.000 0.913 262 L HN 0.186 nan 8.230 nan 0.000 0.440 263 S N 0.531 116.239 115.700 0.012 0.000 2.355 263 S HA -0.273 4.187 4.470 -0.017 0.000 0.222 263 S C 1.930 176.535 174.600 0.008 0.000 1.031 263 S CA 1.167 59.373 58.200 0.010 0.000 0.993 263 S CB -0.669 62.538 63.200 0.011 0.000 0.859 263 S HN 0.635 nan 8.310 nan 0.000 0.453 264 Q N 0.972 120.777 119.800 0.007 0.000 2.364 264 Q HA -0.020 4.310 4.340 -0.017 0.000 0.209 264 Q C 1.974 177.977 176.000 0.005 0.000 0.977 264 Q CA 1.421 57.227 55.803 0.006 0.000 0.885 264 Q CB -0.806 27.935 28.738 0.005 0.000 0.941 264 Q HN 0.518 nan 8.270 nan 0.000 0.464 265 V N 1.278 121.196 119.914 0.006 0.000 2.490 265 V HA -0.219 3.890 4.120 -0.017 0.000 0.250 265 V C 2.167 178.264 176.094 0.004 0.000 1.061 265 V CA 1.386 63.689 62.300 0.005 0.000 1.064 265 V CB -0.434 31.393 31.823 0.006 0.000 0.670 265 V HN 0.346 nan 8.190 nan 0.000 0.461 266 L N -0.856 120.370 121.223 0.005 0.000 2.307 266 L HA -0.042 4.288 4.340 -0.017 0.000 0.211 266 L C 2.564 179.436 176.870 0.003 0.000 1.099 266 L CA 1.041 55.883 54.840 0.004 0.000 0.816 266 L CB -0.576 41.486 42.059 0.004 0.000 0.952 266 L HN 0.312 nan 8.230 nan 0.000 0.455 267 T N -0.905 113.652 114.554 0.004 0.000 2.674 267 T HA -0.233 4.106 4.350 -0.017 0.000 0.265 267 T C 1.753 176.455 174.700 0.003 0.000 1.039 267 T CA 1.272 63.373 62.100 0.003 0.000 1.150 267 T CB -0.121 68.749 68.868 0.003 0.000 0.864 267 T HN 0.164 nan 8.240 nan 0.000 0.427 268 Q N 0.198 119.999 119.800 0.003 0.000 2.437 268 Q HA 0.108 4.437 4.340 -0.017 0.000 0.210 268 Q C 2.197 178.198 176.000 0.002 0.000 0.972 268 Q CA 0.703 56.508 55.803 0.002 0.000 0.903 268 Q CB -0.127 28.613 28.738 0.003 0.000 0.967 268 Q HN 0.222 nan 8.270 nan 0.000 0.486 269 R N -0.120 120.381 120.500 0.002 0.000 2.073 269 R HA 0.016 4.346 4.340 -0.017 0.000 0.229 269 R C 0.170 176.472 176.300 0.002 0.000 1.120 269 R CA 1.062 57.163 56.100 0.002 0.000 0.967 269 R CB 0.272 30.573 30.300 0.002 0.000 0.862 269 R HN 0.247 nan 8.270 nan 0.000 0.436 270 Q N -0.559 119.243 119.800 0.002 0.000 2.180 270 Q HA 0.437 4.767 4.340 -0.017 0.000 0.241 270 Q C -0.296 175.705 176.000 0.001 0.000 0.970 270 Q CA -0.646 55.158 55.803 0.001 0.000 0.919 270 Q CB 2.005 30.744 28.738 0.001 0.000 1.222 270 Q HN 0.131 nan 8.270 nan 0.000 0.482 271 I N 0.000 120.571 120.570 0.001 0.000 2.984 271 I HA 0.000 4.160 4.170 -0.017 0.000 0.288 271 I CA 0.000 61.301 61.300 0.001 0.000 1.566 271 I CB 0.000 38.001 38.000 0.001 0.000 1.214 271 I HN 0.000 nan 8.210 nan 0.000 0.494