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 2e8v_1_B DATA FIRST_RESID 6 DATA SEQUENCE MEAKIDELIN NDPVWSSQNE SLISKPYNHI LLKPGKNFRL NLIVQINRVM DATA SEQUENCE NLPKDQLAIV SQIVELLHNS SLLIDDIEDN APLRRGQTTS HLIFGVPSTI DATA SEQUENCE NTANYMYFRA MQLVSQLTTK EPLYHNLITI FNEELINLHR GQGLDIYWRD DATA SEQUENCE FLPEIIPTQE MYLNMVMNKT GGLFRLTLRL MEALSPSXXX XHSLVPFINL DATA SEQUENCE LGIIYQIRDD YLNLXXXXXX XXXXFAEDIT EGKLSFPIVH ALNFTKTKGQ DATA SEQUENCE TEQHNEILRI LLLRTSDKDI KLKLIQILEF DTNSLAYTKN FINQLVNMIK DATA SEQUENCE ND 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 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.301 176.300 0.002 0.000 1.140 6 M CA 0.000 55.301 55.300 0.001 0.000 0.988 6 M CB 0.000 32.601 32.600 0.001 0.000 1.302 7 E N 0.912 121.112 120.200 0.001 0.000 2.110 7 E HA -0.077 4.272 4.350 -0.001 0.000 0.193 7 E C 1.539 178.140 176.600 0.001 0.000 0.988 7 E CA 1.653 58.054 56.400 0.001 0.000 0.804 7 E CB 0.134 29.834 29.700 0.001 0.000 0.745 7 E HN 0.567 nan 8.360 nan 0.000 0.458 8 A N 1.232 124.053 122.820 0.001 0.000 1.873 8 A HA -0.171 4.149 4.320 -0.001 0.000 0.215 8 A C 2.023 179.608 177.584 0.002 0.000 1.186 8 A CA 1.498 53.536 52.037 0.002 0.000 0.616 8 A CB -0.293 18.708 19.000 0.001 0.000 0.823 8 A HN 0.119 nan 8.150 nan 0.000 0.442 9 K N -0.417 119.985 120.400 0.002 0.000 2.032 9 K HA -0.111 4.209 4.320 -0.001 0.000 0.209 9 K C 1.799 178.401 176.600 0.004 0.000 1.048 9 K CA 1.409 57.698 56.287 0.003 0.000 0.927 9 K CB -0.332 32.170 32.500 0.003 0.000 0.712 9 K HN 0.367 nan 8.250 nan 0.000 0.441 10 I N 2.039 122.611 120.570 0.004 0.000 2.226 10 I HA -0.292 3.878 4.170 -0.001 0.000 0.245 10 I C 2.314 178.433 176.117 0.004 0.000 1.100 10 I CA 1.517 62.820 61.300 0.004 0.000 1.374 10 I CB -1.160 36.841 38.000 0.003 0.000 1.057 10 I HN 0.341 nan 8.210 nan 0.000 0.413 11 D N 0.848 121.250 120.400 0.003 0.000 2.149 11 D HA -0.269 4.370 4.640 -0.001 0.000 0.198 11 D C 2.023 178.325 176.300 0.004 0.000 0.990 11 D CA 1.498 55.500 54.000 0.003 0.000 0.839 11 D CB 0.235 41.036 40.800 0.002 0.000 0.948 11 D HN 0.543 nan 8.370 nan 0.000 0.460 12 E N -0.228 119.975 120.200 0.004 0.000 2.158 12 E HA -0.141 4.208 4.350 -0.001 0.000 0.191 12 E C 2.440 179.045 176.600 0.008 0.000 0.982 12 E CA 0.129 56.532 56.400 0.005 0.000 0.823 12 E CB -0.082 29.621 29.700 0.005 0.000 0.766 12 E HN 0.218 nan 8.360 nan 0.000 0.468 13 L N 1.703 122.930 121.223 0.008 0.000 2.005 13 L HA -0.111 4.228 4.340 -0.001 0.000 0.207 13 L C 2.398 179.274 176.870 0.010 0.000 1.072 13 L CA 1.771 56.617 54.840 0.011 0.000 0.744 13 L CB -0.417 41.648 42.059 0.011 0.000 0.895 13 L HN 0.400 nan 8.230 nan 0.000 0.433 14 I N -3.327 117.247 120.570 0.006 0.000 2.830 14 I HA -0.080 4.089 4.170 -0.001 0.000 0.263 14 I C 1.321 177.440 176.117 0.003 0.000 1.230 14 I CA 1.106 62.408 61.300 0.004 0.000 1.480 14 I CB -0.643 37.358 38.000 0.002 0.000 1.095 14 I HN 0.269 nan 8.210 nan 0.000 0.455 15 N N 1.450 120.152 118.700 0.004 0.000 2.336 15 N HA 0.137 4.877 4.740 -0.001 0.000 0.189 15 N C -0.173 175.340 175.510 0.005 0.000 1.113 15 N CA 0.168 53.220 53.050 0.003 0.000 0.858 15 N CB 0.102 38.591 38.487 0.003 0.000 0.970 15 N HN 0.469 nan 8.380 nan 0.000 0.471 16 N N 0.436 119.141 118.700 0.008 0.000 2.453 16 N HA 0.182 4.921 4.740 -0.001 0.000 0.290 16 N C -0.782 174.736 175.510 0.014 0.000 1.250 16 N CA -0.425 52.632 53.050 0.012 0.000 0.815 16 N CB 1.595 40.091 38.487 0.015 0.000 1.381 16 N HN -0.085 nan 8.380 nan 0.000 0.510 17 D N 0.958 121.368 120.400 0.018 0.000 2.361 17 D HA 0.185 4.824 4.640 -0.001 0.000 0.239 17 D C -1.824 174.495 176.300 0.032 0.000 1.200 17 D CA -0.422 53.590 54.000 0.020 0.000 0.915 17 D CB 0.153 40.967 40.800 0.024 0.000 1.170 17 D HN 0.284 nan 8.370 nan 0.000 0.444 18 P HA 0.016 nan 4.420 nan 0.000 0.268 18 P C -0.343 177.019 177.300 0.104 0.000 1.205 18 P CA -0.249 62.883 63.100 0.054 0.000 0.771 18 P CB 0.536 32.255 31.700 0.031 0.000 0.858 19 V N 4.646 124.630 119.914 0.116 0.000 2.508 19 V HA 0.127 4.247 4.120 -0.001 0.000 0.281 19 V C 0.092 176.343 176.094 0.261 0.000 1.041 19 V CA 0.168 62.548 62.300 0.133 0.000 1.016 19 V CB 0.088 31.955 31.823 0.073 0.000 0.984 19 V HN 0.649 nan 8.190 nan 0.000 0.478 20 W N 5.726 127.021 121.300 -0.007 0.000 3.036 20 W HA 0.478 5.137 4.660 -0.001 0.000 0.337 20 W C -0.159 176.360 176.519 -0.001 0.000 1.055 20 W CA -0.661 56.679 57.345 -0.008 0.000 1.248 20 W CB 2.253 31.710 29.460 -0.006 0.000 1.335 20 W HN 0.666 nan 8.180 nan 0.000 0.446 21 S N 1.945 117.298 115.700 -0.578 0.000 2.713 21 S HA 0.238 4.707 4.470 -0.001 0.000 0.283 21 S C 0.956 175.268 174.600 -0.481 0.000 1.161 21 S CA -0.010 57.940 58.200 -0.418 0.000 0.999 21 S CB 1.836 64.843 63.200 -0.320 0.000 1.039 21 S HN 0.479 nan 8.310 nan 0.000 0.548 22 S N 0.355 115.920 115.700 -0.226 0.000 2.382 22 S HA -0.172 4.298 4.470 -0.001 0.000 0.228 22 S C 1.801 176.302 174.600 -0.166 0.000 1.027 22 S CA 1.631 59.752 58.200 -0.132 0.000 0.991 22 S CB -0.699 62.462 63.200 -0.064 0.000 0.823 22 S HN 0.775 nan 8.310 nan 0.000 0.469 23 Q N 0.455 120.132 119.800 -0.205 0.000 2.123 23 Q HA 0.018 4.357 4.340 -0.001 0.000 0.199 23 Q C 2.039 177.879 176.000 -0.266 0.000 0.966 23 Q CA 1.300 56.996 55.803 -0.178 0.000 0.845 23 Q CB -0.164 28.483 28.738 -0.153 0.000 0.907 23 Q HN 0.489 nan 8.270 nan 0.000 0.439 24 N N 0.814 119.206 118.700 -0.514 0.000 2.120 24 N HA -0.190 4.550 4.740 -0.001 0.000 0.188 24 N C 1.644 176.873 175.510 -0.467 0.000 1.024 24 N CA 1.281 53.862 53.050 -0.781 0.000 0.852 24 N CB -0.147 37.234 38.487 -1.843 0.000 1.003 24 N HN 0.244 nan 8.380 nan 0.000 0.424 25 E N 0.756 120.753 120.200 -0.338 0.000 2.110 25 E HA -0.018 4.331 4.350 -0.001 0.000 0.193 25 E C 1.711 178.383 176.600 0.121 0.000 0.988 25 E CA 1.195 57.709 56.400 0.189 0.000 0.804 25 E CB -0.141 29.720 29.700 0.268 0.000 0.745 25 E HN 0.128 nan 8.360 nan 0.000 0.458 26 S N -0.056 115.651 115.700 0.013 0.000 2.368 26 S HA -0.042 4.427 4.470 -0.001 0.000 0.224 26 S C 1.843 176.454 174.600 0.017 0.000 1.029 26 S CA 0.899 59.116 58.200 0.028 0.000 0.988 26 S CB -0.261 62.940 63.200 0.001 0.000 0.838 26 S HN 0.259 nan 8.310 nan 0.000 0.462 27 L N 1.464 122.679 121.223 -0.013 0.000 2.012 27 L HA -0.116 4.224 4.340 -0.001 0.000 0.210 27 L C 2.325 179.204 176.870 0.015 0.000 1.073 27 L CA 1.464 56.302 54.840 -0.005 0.000 0.748 27 L CB -0.636 41.410 42.059 -0.022 0.000 0.891 27 L HN 0.439 nan 8.230 nan 0.000 0.431 28 I N -4.284 116.325 120.570 0.065 0.000 3.291 28 I HA -0.062 4.107 4.170 -0.001 0.000 0.279 28 I C 1.875 178.032 176.117 0.065 0.000 1.294 28 I CA 0.791 62.124 61.300 0.056 0.000 1.428 28 I CB -0.050 37.982 38.000 0.055 0.000 1.070 28 I HN 0.020 nan 8.210 nan 0.000 0.478 29 S N 0.935 116.690 115.700 0.092 0.000 2.528 29 S HA 0.095 4.564 4.470 -0.001 0.000 0.219 29 S C 1.682 176.293 174.600 0.019 0.000 0.985 29 S CA 0.068 58.344 58.200 0.127 0.000 0.914 29 S CB -0.068 63.232 63.200 0.168 0.000 0.776 29 S HN 0.447 nan 8.310 nan 0.000 0.526 30 K N 1.615 121.939 120.400 -0.126 0.000 2.077 30 K HA -0.168 4.152 4.320 -0.001 0.000 0.213 30 K C -1.002 175.189 176.600 -0.680 0.000 1.051 30 K CA 1.796 57.847 56.287 -0.394 0.000 0.929 30 K CB -1.244 30.921 32.500 -0.558 0.000 0.715 30 K HN 0.296 nan 8.250 nan 0.000 0.451 31 P HA -0.163 nan 4.420 nan 0.000 0.218 31 P C 0.986 178.288 177.300 0.003 0.000 1.149 31 P CA 1.040 63.909 63.100 -0.384 0.000 0.817 31 P CB -0.002 31.640 31.700 -0.097 0.000 0.785 32 Y N 0.647 120.911 120.300 -0.060 0.000 2.243 32 Y HA -0.084 4.466 4.550 -0.001 0.000 0.293 32 Y C 1.934 177.846 175.900 0.021 0.000 1.124 32 Y CA 1.415 59.522 58.100 0.011 0.000 1.159 32 Y CB -0.852 37.622 38.460 0.023 0.000 1.008 32 Y HN -0.165 nan 8.280 nan 0.000 0.527 33 N N -0.484 118.230 118.700 0.024 0.000 2.223 33 N HA -0.216 4.523 4.740 -0.001 0.000 0.185 33 N C 1.711 177.194 175.510 -0.045 0.000 1.016 33 N CA 1.642 54.678 53.050 -0.023 0.000 0.863 33 N CB -0.649 37.865 38.487 0.045 0.000 0.983 33 N HN 0.571 nan 8.380 nan 0.000 0.429 34 H N 0.661 119.697 119.070 -0.058 0.000 2.321 34 H HA 0.090 4.645 4.556 -0.001 0.000 0.300 34 H C 2.068 177.392 175.328 -0.007 0.000 1.087 34 H CA 1.398 57.472 56.048 0.044 0.000 1.319 34 H CB -0.328 29.578 29.762 0.240 0.000 1.379 34 H HN 0.176 nan 8.280 nan 0.000 0.501 35 I N -0.067 120.425 120.570 -0.131 0.000 2.546 35 I HA -0.140 4.029 4.170 -0.001 0.000 0.255 35 I C 1.277 177.246 176.117 -0.247 0.000 1.163 35 I CA 0.722 61.907 61.300 -0.191 0.000 1.457 35 I CB 0.053 37.998 38.000 -0.091 0.000 1.092 35 I HN 0.323 nan 8.210 nan 0.000 0.434 36 L N 0.605 121.644 121.223 -0.306 0.000 2.650 36 L HA -0.073 4.266 4.340 -0.001 0.000 0.235 36 L C 1.983 178.764 176.870 -0.147 0.000 1.149 36 L CA -0.027 54.667 54.840 -0.243 0.000 0.887 36 L CB -0.094 41.793 42.059 -0.287 0.000 1.021 36 L HN 0.373 nan 8.230 nan 0.000 0.441 37 L N -0.352 120.770 121.223 -0.170 0.000 2.156 37 L HA -0.027 4.313 4.340 -0.001 0.000 0.208 37 L C 0.773 177.588 176.870 -0.092 0.000 1.095 37 L CA 1.175 55.942 54.840 -0.122 0.000 0.770 37 L CB -0.060 41.903 42.059 -0.161 0.000 0.914 37 L HN 0.158 nan 8.230 nan 0.000 0.439 38 K N 0.491 120.828 120.400 -0.105 0.000 2.339 38 K HA 0.260 4.580 4.320 -0.001 0.000 0.264 38 K C -1.512 175.067 176.600 -0.035 0.000 0.986 38 K CA -2.057 54.197 56.287 -0.056 0.000 0.866 38 K CB 1.436 33.905 32.500 -0.052 0.000 1.103 38 K HN -0.103 nan 8.250 nan 0.000 0.441 39 P HA -0.188 nan 4.420 nan 0.000 0.216 39 P C 0.570 177.897 177.300 0.046 0.000 1.153 39 P CA 1.165 64.273 63.100 0.014 0.000 0.858 39 P CB 0.389 32.102 31.700 0.022 0.000 0.789 40 G N 0.261 109.093 108.800 0.053 0.000 2.728 40 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.294 40 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.294 40 G C 0.430 175.390 174.900 0.101 0.000 1.342 40 G CA 0.025 45.179 45.100 0.091 0.000 0.866 40 G HN 0.195 nan 8.290 nan 0.000 0.534 41 K N 0.747 121.228 120.400 0.135 0.000 2.418 41 K HA 0.033 4.352 4.320 -0.001 0.000 0.195 41 K C 1.057 177.750 176.600 0.156 0.000 1.035 41 K CA 0.535 56.909 56.287 0.145 0.000 1.003 41 K CB -0.052 32.556 32.500 0.180 0.000 0.793 41 K HN 0.626 nan 8.250 nan 0.000 0.494 42 N N 0.381 119.168 118.700 0.144 0.000 2.741 42 N HA -0.222 4.518 4.740 -0.001 0.000 0.251 42 N C 0.589 176.164 175.510 0.109 0.000 1.112 42 N CA 0.616 53.726 53.050 0.101 0.000 0.750 42 N CB -1.561 36.965 38.487 0.065 0.000 1.119 42 N HN 0.254 nan 8.380 nan 0.000 0.561 43 F N 1.525 121.496 119.950 0.035 0.000 2.063 43 F HA -0.246 4.281 4.527 -0.001 0.000 0.298 43 F C 2.362 178.163 175.800 0.003 0.000 1.109 43 F CA 2.266 60.298 58.000 0.053 0.000 1.212 43 F CB -0.107 38.968 39.000 0.125 0.000 0.973 43 F HN 0.101 nan 8.300 nan 0.000 0.480 44 R N -0.478 120.027 120.500 0.009 0.000 2.081 44 R HA -0.149 4.191 4.340 -0.001 0.000 0.235 44 R C 2.070 178.286 176.300 -0.140 0.000 1.131 44 R CA 1.606 57.628 56.100 -0.130 0.000 0.960 44 R CB -0.667 29.461 30.300 -0.287 0.000 0.856 44 R HN 0.289 nan 8.270 nan 0.000 0.436 45 L N 0.827 121.994 121.223 -0.094 0.000 2.109 45 L HA -0.078 4.262 4.340 -0.001 0.000 0.207 45 L C 1.459 178.283 176.870 -0.077 0.000 1.086 45 L CA 1.671 56.472 54.840 -0.064 0.000 0.760 45 L CB -0.507 41.538 42.059 -0.023 0.000 0.910 45 L HN 0.200 nan 8.230 nan 0.000 0.437 46 N N -0.969 117.671 118.700 -0.100 0.000 2.188 46 N HA -0.197 4.543 4.740 -0.001 0.000 0.184 46 N C 1.709 177.123 175.510 -0.160 0.000 1.018 46 N CA 0.611 53.597 53.050 -0.106 0.000 0.858 46 N CB -0.139 38.290 38.487 -0.096 0.000 0.989 46 N HN 0.136 nan 8.380 nan 0.000 0.426 47 L N 1.534 122.596 121.223 -0.267 0.000 2.046 47 L HA -0.068 4.272 4.340 -0.001 0.000 0.208 47 L C 1.802 178.603 176.870 -0.114 0.000 1.077 47 L CA 1.346 56.031 54.840 -0.259 0.000 0.747 47 L CB -0.383 41.471 42.059 -0.342 0.000 0.896 47 L HN 0.204 nan 8.230 nan 0.000 0.432 48 I N -1.805 118.713 120.570 -0.087 0.000 2.226 48 I HA -0.300 3.870 4.170 -0.001 0.000 0.245 48 I C 2.266 178.360 176.117 -0.039 0.000 1.100 48 I CA 1.180 62.452 61.300 -0.046 0.000 1.374 48 I CB -0.285 37.692 38.000 -0.038 0.000 1.057 48 I HN 0.076 nan 8.210 nan 0.000 0.413 49 V N 0.075 119.961 119.914 -0.047 0.000 2.358 49 V HA -0.256 3.864 4.120 -0.001 0.000 0.246 49 V C 2.482 178.554 176.094 -0.037 0.000 1.047 49 V CA 1.529 63.808 62.300 -0.035 0.000 1.035 49 V CB -0.663 31.140 31.823 -0.032 0.000 0.658 49 V HN 0.418 nan 8.190 nan 0.000 0.452 50 Q N -0.195 119.574 119.800 -0.050 0.000 2.050 50 Q HA -0.117 4.222 4.340 -0.001 0.000 0.202 50 Q C 2.208 178.184 176.000 -0.039 0.000 0.980 50 Q CA 1.838 57.613 55.803 -0.046 0.000 0.840 50 Q CB -0.493 28.210 28.738 -0.058 0.000 0.898 50 Q HN 0.613 nan 8.270 nan 0.000 0.424 51 I N 0.987 121.536 120.570 -0.034 0.000 2.567 51 I HA -0.231 3.939 4.170 -0.001 0.000 0.257 51 I C 2.110 178.215 176.117 -0.020 0.000 1.184 51 I CA 0.695 61.981 61.300 -0.024 0.000 1.451 51 I CB -0.342 37.656 38.000 -0.003 0.000 1.089 51 I HN 0.284 nan 8.210 nan 0.000 0.441 52 N N 1.131 119.819 118.700 -0.019 0.000 2.459 52 N HA -0.127 4.613 4.740 -0.001 0.000 0.181 52 N C 1.873 177.374 175.510 -0.015 0.000 1.046 52 N CA 0.341 53.383 53.050 -0.014 0.000 0.904 52 N CB 0.151 38.631 38.487 -0.012 0.000 0.964 52 N HN 0.345 nan 8.380 nan 0.000 0.444 53 R N -0.149 120.339 120.500 -0.020 0.000 2.127 53 R HA -0.075 4.265 4.340 -0.001 0.000 0.238 53 R C 1.795 178.085 176.300 -0.017 0.000 1.134 53 R CA 1.004 57.093 56.100 -0.019 0.000 0.975 53 R CB 0.039 30.325 30.300 -0.024 0.000 0.865 53 R HN 0.124 nan 8.270 nan 0.000 0.447 54 V N -0.182 119.721 119.914 -0.019 0.000 3.431 54 V HA -0.002 4.117 4.120 -0.001 0.000 0.253 54 V C 1.775 177.863 176.094 -0.009 0.000 1.184 54 V CA 0.692 62.983 62.300 -0.015 0.000 1.104 54 V CB 0.234 32.045 31.823 -0.019 0.000 0.799 54 V HN 0.212 nan 8.190 nan 0.000 0.462 55 M N -0.315 119.280 119.600 -0.009 0.000 2.388 55 M HA 0.167 4.647 4.480 -0.001 0.000 0.265 55 M C 0.744 177.043 176.300 -0.002 0.000 1.088 55 M CA 0.514 55.811 55.300 -0.004 0.000 1.134 55 M CB -0.821 31.777 32.600 -0.003 0.000 1.384 55 M HN 0.408 nan 8.290 nan 0.000 0.447 56 N N 1.543 120.241 118.700 -0.004 0.000 2.727 56 N HA -0.164 4.576 4.740 -0.001 0.000 0.249 56 N C -0.523 174.987 175.510 0.000 0.000 1.048 56 N CA 0.432 53.481 53.050 -0.002 0.000 0.714 56 N CB -1.915 36.571 38.487 -0.002 0.000 0.959 56 N HN 0.395 nan 8.380 nan 0.000 0.544 57 L N 0.886 122.109 121.223 0.001 0.000 2.452 57 L HA 0.257 4.597 4.340 -0.001 0.000 0.267 57 L C -1.204 175.667 176.870 0.003 0.000 1.188 57 L CA -1.111 53.731 54.840 0.003 0.000 0.821 57 L CB 0.076 42.137 42.059 0.004 0.000 1.102 57 L HN -0.066 nan 8.230 nan 0.000 0.470 58 P HA 0.075 nan 4.420 nan 0.000 0.271 58 P C -0.317 176.985 177.300 0.004 0.000 1.218 58 P CA -0.513 62.590 63.100 0.004 0.000 0.780 58 P CB 0.723 32.426 31.700 0.005 0.000 0.901 59 K N 1.642 122.044 120.400 0.003 0.000 2.160 59 K HA -0.156 4.164 4.320 -0.001 0.000 0.206 59 K C 1.213 177.816 176.600 0.005 0.000 1.047 59 K CA 1.623 57.912 56.287 0.003 0.000 0.930 59 K CB -0.882 31.620 32.500 0.003 0.000 0.720 59 K HN 0.433 nan 8.250 nan 0.000 0.450 60 D N 0.822 121.225 120.400 0.005 0.000 2.149 60 D HA -0.077 4.562 4.640 -0.001 0.000 0.201 60 D C 2.019 178.324 176.300 0.008 0.000 0.972 60 D CA 0.818 54.821 54.000 0.006 0.000 0.835 60 D CB 0.013 40.816 40.800 0.006 0.000 0.966 60 D HN 0.322 nan 8.370 nan 0.000 0.476 61 Q N -0.197 119.608 119.800 0.008 0.000 2.123 61 Q HA -0.052 4.288 4.340 -0.001 0.000 0.199 61 Q C 2.140 178.146 176.000 0.010 0.000 0.966 61 Q CA 0.387 56.196 55.803 0.011 0.000 0.845 61 Q CB -0.027 28.718 28.738 0.013 0.000 0.907 61 Q HN 0.186 nan 8.270 nan 0.000 0.439 62 L N 0.764 121.991 121.223 0.007 0.000 2.083 62 L HA -0.144 4.195 4.340 -0.001 0.000 0.209 62 L C 2.149 179.023 176.870 0.006 0.000 1.083 62 L CA 1.782 56.625 54.840 0.005 0.000 0.752 62 L CB -0.478 41.582 42.059 0.001 0.000 0.899 62 L HN 0.123 nan 8.230 nan 0.000 0.433 63 A N -0.572 122.252 122.820 0.007 0.000 1.930 63 A HA -0.122 4.197 4.320 -0.001 0.000 0.217 63 A C 2.231 179.822 177.584 0.012 0.000 1.175 63 A CA 1.806 53.848 52.037 0.010 0.000 0.627 63 A CB -0.737 18.269 19.000 0.010 0.000 0.815 63 A HN 0.475 nan 8.150 nan 0.000 0.443 64 I N -0.573 120.004 120.570 0.011 0.000 2.252 64 I HA -0.184 3.986 4.170 -0.001 0.000 0.245 64 I C 2.315 178.442 176.117 0.015 0.000 1.102 64 I CA 0.824 62.131 61.300 0.012 0.000 1.385 64 I CB -0.216 37.790 38.000 0.009 0.000 1.064 64 I HN 0.138 nan 8.210 nan 0.000 0.414 65 V N 0.276 120.199 119.914 0.015 0.000 2.287 65 V HA -0.298 3.822 4.120 -0.001 0.000 0.248 65 V C 2.532 178.635 176.094 0.014 0.000 1.053 65 V CA 2.273 64.583 62.300 0.017 0.000 1.027 65 V CB -0.608 31.221 31.823 0.011 0.000 0.646 65 V HN 0.397 nan 8.190 nan 0.000 0.447 66 S N -0.636 115.070 115.700 0.009 0.000 2.370 66 S HA -0.295 4.175 4.470 -0.001 0.000 0.226 66 S C 1.962 176.577 174.600 0.024 0.000 1.033 66 S CA 1.721 59.926 58.200 0.009 0.000 1.011 66 S CB -0.348 62.857 63.200 0.008 0.000 0.852 66 S HN 0.681 nan 8.310 nan 0.000 0.457 67 Q N 0.414 120.231 119.800 0.028 0.000 2.084 67 Q HA -0.034 4.305 4.340 -0.001 0.000 0.202 67 Q C 2.197 178.223 176.000 0.045 0.000 0.978 67 Q CA 1.246 57.073 55.803 0.040 0.000 0.844 67 Q CB -0.408 28.346 28.738 0.028 0.000 0.898 67 Q HN 0.504 nan 8.270 nan 0.000 0.426 68 I N 0.049 120.642 120.570 0.038 0.000 2.163 68 I HA -0.293 3.876 4.170 -0.001 0.000 0.243 68 I C 2.201 178.357 176.117 0.065 0.000 1.085 68 I CA 1.026 62.361 61.300 0.060 0.000 1.347 68 I CB -0.258 37.790 38.000 0.079 0.000 1.044 68 I HN 0.041 nan 8.210 nan 0.000 0.408 69 V N 0.451 120.388 119.914 0.037 0.000 2.427 69 V HA -0.277 3.843 4.120 -0.001 0.000 0.248 69 V C 2.448 178.575 176.094 0.055 0.000 1.051 69 V CA 2.064 64.369 62.300 0.008 0.000 1.048 69 V CB -0.646 31.151 31.823 -0.045 0.000 0.666 69 V HN 0.504 nan 8.190 nan 0.000 0.456 70 E N 0.125 120.373 120.200 0.080 0.000 2.072 70 E HA -0.200 4.149 4.350 -0.001 0.000 0.191 70 E C 2.243 178.970 176.600 0.212 0.000 0.985 70 E CA 1.226 57.713 56.400 0.144 0.000 0.801 70 E CB -0.106 29.668 29.700 0.125 0.000 0.750 70 E HN 0.563 nan 8.360 nan 0.000 0.452 71 L N 0.545 121.872 121.223 0.173 0.000 2.017 71 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 71 L C 2.598 179.573 176.870 0.175 0.000 1.073 71 L CA 0.920 55.857 54.840 0.161 0.000 0.745 71 L CB -0.317 41.748 42.059 0.010 0.000 0.894 71 L HN 0.268 nan 8.230 nan 0.000 0.432 72 L N -1.241 120.056 121.223 0.125 0.000 2.027 72 L HA -0.250 4.089 4.340 -0.001 0.000 0.206 72 L C 2.700 179.634 176.870 0.107 0.000 1.074 72 L CA 1.220 56.111 54.840 0.084 0.000 0.745 72 L CB -0.764 41.271 42.059 -0.040 0.000 0.898 72 L HN 0.331 nan 8.230 nan 0.000 0.433 73 H N 0.682 119.760 119.070 0.013 0.000 2.290 73 H HA -0.150 4.405 4.556 -0.001 0.000 0.298 73 H C 2.124 177.498 175.328 0.076 0.000 1.087 73 H CA 1.970 58.018 56.048 -0.001 0.000 1.291 73 H CB -0.046 29.698 29.762 -0.029 0.000 1.369 73 H HN 0.207 nan 8.280 nan 0.000 0.492 74 N N -0.241 118.457 118.700 -0.003 0.000 2.188 74 N HA -0.106 4.633 4.740 -0.001 0.000 0.184 74 N C 1.973 177.550 175.510 0.111 0.000 1.018 74 N CA 1.323 54.354 53.050 -0.031 0.000 0.858 74 N CB -0.140 38.367 38.487 0.034 0.000 0.989 74 N HN 0.317 nan 8.380 nan 0.000 0.426 75 S N 0.631 116.485 115.700 0.257 0.000 2.402 75 S HA -0.084 4.385 4.470 -0.001 0.000 0.229 75 S C 2.242 176.962 174.600 0.200 0.000 1.021 75 S CA 1.155 59.498 58.200 0.240 0.000 0.974 75 S CB -0.160 63.183 63.200 0.239 0.000 0.800 75 S HN 0.538 nan 8.310 nan 0.000 0.484 76 S N 2.038 117.844 115.700 0.176 0.000 2.402 76 S HA 0.057 4.527 4.470 -0.001 0.000 0.229 76 S C 1.785 176.402 174.600 0.029 0.000 1.021 76 S CA 0.627 58.893 58.200 0.109 0.000 0.974 76 S CB -0.635 62.573 63.200 0.012 0.000 0.800 76 S HN 0.423 nan 8.310 nan 0.000 0.484 77 L N 0.612 121.810 121.223 -0.042 0.000 2.093 77 L HA 0.013 4.353 4.340 -0.001 0.000 0.208 77 L C 2.617 179.508 176.870 0.034 0.000 1.085 77 L CA 1.017 55.833 54.840 -0.039 0.000 0.755 77 L CB -0.709 41.273 42.059 -0.128 0.000 0.904 77 L HN 0.321 nan 8.230 nan 0.000 0.435 78 L N -0.484 120.775 121.223 0.060 0.000 2.042 78 L HA -0.251 4.088 4.340 -0.001 0.000 0.210 78 L C 2.543 179.457 176.870 0.073 0.000 1.076 78 L CA 1.087 55.987 54.840 0.100 0.000 0.749 78 L CB -0.398 41.731 42.059 0.118 0.000 0.893 78 L HN 0.243 nan 8.230 nan 0.000 0.432 79 I N -0.252 120.351 120.570 0.055 0.000 2.286 79 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 79 I C 2.159 178.286 176.117 0.017 0.000 1.104 79 I CA 1.461 62.782 61.300 0.035 0.000 1.397 79 I CB -0.925 37.122 38.000 0.078 0.000 1.072 79 I HN 0.298 nan 8.210 nan 0.000 0.417 80 D N 1.148 121.565 120.400 0.028 0.000 2.117 80 D HA -0.217 4.422 4.640 -0.001 0.000 0.197 80 D C 1.690 178.003 176.300 0.022 0.000 0.987 80 D CA 1.355 55.368 54.000 0.022 0.000 0.829 80 D CB 0.162 40.980 40.800 0.029 0.000 0.961 80 D HN 0.169 nan 8.370 nan 0.000 0.460 81 D N -0.299 120.127 120.400 0.043 0.000 2.144 81 D HA -0.108 4.531 4.640 -0.001 0.000 0.199 81 D C 2.227 178.482 176.300 -0.076 0.000 0.984 81 D CA 0.551 54.599 54.000 0.080 0.000 0.834 81 D CB -0.170 40.747 40.800 0.195 0.000 0.955 81 D HN 0.379 nan 8.370 nan 0.000 0.465 82 I N 1.079 121.503 120.570 -0.242 0.000 2.179 82 I HA -0.234 3.936 4.170 -0.001 0.000 0.242 82 I C 2.144 178.122 176.117 -0.231 0.000 1.088 82 I CA 1.136 62.127 61.300 -0.514 0.000 1.357 82 I CB -0.194 37.625 38.000 -0.302 0.000 1.051 82 I HN -0.051 nan 8.210 nan 0.000 0.409 83 E N 0.599 120.740 120.200 -0.099 0.000 2.267 83 E HA -0.248 4.101 4.350 -0.001 0.000 0.197 83 E C 0.584 177.173 176.600 -0.018 0.000 0.998 83 E CA 1.419 57.795 56.400 -0.039 0.000 0.830 83 E CB -0.137 29.561 29.700 -0.004 0.000 0.751 83 E HN 0.665 nan 8.360 nan 0.000 0.491 84 D N -1.343 119.051 120.400 -0.009 0.000 2.501 84 D HA -0.004 4.635 4.640 -0.001 0.000 0.224 84 D C -0.367 175.951 176.300 0.031 0.000 1.202 84 D CA -0.437 53.574 54.000 0.019 0.000 0.829 84 D CB -0.744 40.081 40.800 0.043 0.000 1.023 84 D HN 0.013 nan 8.370 nan 0.000 0.499 85 N N 0.259 118.965 118.700 0.011 0.000 2.699 85 N HA -0.257 4.482 4.740 -0.001 0.000 0.256 85 N C -0.513 175.097 175.510 0.166 0.000 0.993 85 N CA 0.167 53.275 53.050 0.097 0.000 0.759 85 N CB -0.741 37.796 38.487 0.084 0.000 0.906 85 N HN 0.471 nan 8.380 nan 0.000 0.541 86 A N 1.392 124.336 122.820 0.206 0.000 2.450 86 A HA 0.287 4.607 4.320 -0.001 0.000 0.255 86 A C -0.761 176.912 177.584 0.148 0.000 1.096 86 A CA -0.941 51.192 52.037 0.160 0.000 0.778 86 A CB 0.530 19.620 19.000 0.150 0.000 1.031 86 A HN 0.394 nan 8.150 nan 0.000 0.494 87 P HA 0.088 nan 4.420 nan 0.000 0.226 87 P C -0.080 177.225 177.300 0.008 0.000 1.161 87 P CA 0.797 63.891 63.100 -0.010 0.000 0.804 87 P CB 0.253 31.924 31.700 -0.049 0.000 0.829 88 L N -0.564 120.701 121.223 0.069 0.000 2.401 88 L HA 0.622 4.962 4.340 -0.001 0.000 0.266 88 L C -0.196 176.746 176.870 0.121 0.000 0.991 88 L CA -1.092 53.812 54.840 0.108 0.000 0.818 88 L CB 2.628 44.793 42.059 0.178 0.000 1.321 88 L HN -0.258 nan 8.230 nan 0.000 0.413 89 R N 2.021 122.587 120.500 0.109 0.000 2.515 89 R HA 0.479 4.818 4.340 -0.001 0.000 0.291 89 R C -0.539 175.802 176.300 0.068 0.000 1.046 89 R CA -0.646 55.510 56.100 0.093 0.000 0.914 89 R CB 0.944 31.300 30.300 0.094 0.000 1.191 89 R HN 0.549 nan 8.270 nan 0.000 0.435 90 R N 3.355 123.890 120.500 0.059 0.000 3.641 90 R HA -0.221 4.119 4.340 -0.001 0.000 0.286 90 R C 0.622 176.943 176.300 0.034 0.000 1.153 90 R CA 1.110 57.233 56.100 0.039 0.000 0.775 90 R CB -1.773 28.540 30.300 0.021 0.000 1.215 90 R HN 1.241 nan 8.270 nan 0.000 0.474 91 G N -0.850 107.982 108.800 0.053 0.000 2.176 91 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.253 91 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.253 91 G C -0.011 174.930 174.900 0.068 0.000 0.979 91 G CA 0.704 45.837 45.100 0.056 0.000 0.641 91 G HN 0.608 nan 8.290 nan 0.000 0.530 92 Q N -0.351 119.491 119.800 0.070 0.000 2.445 92 Q HA 0.745 5.084 4.340 -0.001 0.000 0.281 92 Q C -0.391 175.678 176.000 0.116 0.000 1.101 92 Q CA -0.714 55.141 55.803 0.087 0.000 0.833 92 Q CB 0.959 29.739 28.738 0.070 0.000 1.416 92 Q HN 0.053 nan 8.270 nan 0.000 0.451 93 T N 2.467 117.092 114.554 0.118 0.000 2.928 93 T HA 0.108 4.458 4.350 -0.001 0.000 0.305 93 T C 0.003 174.773 174.700 0.117 0.000 1.035 93 T CA 0.205 62.341 62.100 0.060 0.000 1.145 93 T CB 0.159 69.019 68.868 -0.014 0.000 0.963 93 T HN 0.670 nan 8.240 nan 0.000 0.545 94 T N 1.741 116.301 114.554 0.010 0.000 2.926 94 T HA 0.108 4.457 4.350 -0.001 0.000 0.307 94 T C 1.627 176.306 174.700 -0.034 0.000 1.059 94 T CA -0.770 61.353 62.100 0.039 0.000 1.122 94 T CB 0.697 69.554 68.868 -0.018 0.000 0.972 94 T HN 0.414 nan 8.240 nan 0.000 0.545 95 S N 1.647 117.444 115.700 0.161 0.000 2.374 95 S HA -0.218 4.251 4.470 -0.001 0.000 0.227 95 S C 1.799 176.487 174.600 0.146 0.000 1.037 95 S CA 1.953 60.262 58.200 0.181 0.000 1.024 95 S CB -0.777 62.642 63.200 0.365 0.000 0.861 95 S HN 1.077 nan 8.310 nan 0.000 0.456 96 H N 0.543 119.676 119.070 0.106 0.000 2.457 96 H HA 0.151 4.706 4.556 -0.001 0.000 0.294 96 H C 1.618 176.950 175.328 0.007 0.000 1.064 96 H CA 1.009 57.102 56.048 0.075 0.000 1.330 96 H CB -0.465 29.333 29.762 0.061 0.000 1.395 96 H HN 0.304 nan 8.280 nan 0.000 0.541 97 L N -0.126 120.800 121.223 -0.495 0.000 2.478 97 L HA 0.075 4.415 4.340 -0.001 0.000 0.223 97 L C 1.642 178.349 176.870 -0.272 0.000 1.140 97 L CA 0.455 55.087 54.840 -0.348 0.000 0.842 97 L CB -0.022 41.807 42.059 -0.383 0.000 0.953 97 L HN 0.393 nan 8.230 nan 0.000 0.452 98 I N -2.058 118.296 120.570 -0.360 0.000 2.947 98 I HA -0.066 4.104 4.170 -0.001 0.000 0.263 98 I C 1.434 177.133 176.117 -0.697 0.000 1.130 98 I CA 0.771 61.712 61.300 -0.598 0.000 1.448 98 I CB 0.158 37.583 38.000 -0.958 0.000 1.222 98 I HN 0.021 nan 8.210 nan 0.000 0.453 99 F N 1.113 121.010 119.950 -0.087 0.000 2.749 99 F HA 0.443 4.970 4.527 -0.001 0.000 0.300 99 F C 1.154 176.956 175.800 0.003 0.000 1.103 99 F CA 0.214 58.195 58.000 -0.032 0.000 1.342 99 F CB 0.179 39.172 39.000 -0.012 0.000 1.098 99 F HN 0.072 nan 8.300 nan 0.000 0.586 100 G N 0.200 109.060 108.800 0.100 0.000 2.675 100 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.686 100 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.686 100 G C 0.305 175.297 174.900 0.154 0.000 1.215 100 G CA -0.609 44.554 45.100 0.104 0.000 0.777 100 G HN -0.118 nan 8.290 nan 0.000 0.638 101 V N 2.286 122.280 119.914 0.133 0.000 2.343 101 V HA -0.098 4.021 4.120 -0.001 0.000 0.247 101 V C 0.601 176.742 176.094 0.078 0.000 1.051 101 V CA 2.864 65.228 62.300 0.106 0.000 1.036 101 V CB -1.056 30.800 31.823 0.055 0.000 0.654 101 V HN 0.652 nan 8.190 nan 0.000 0.451 102 P HA -0.123 nan 4.420 nan 0.000 0.214 102 P C 2.042 179.377 177.300 0.060 0.000 1.163 102 P CA 1.862 64.994 63.100 0.053 0.000 0.889 102 P CB -0.106 31.622 31.700 0.046 0.000 0.790 103 S N -1.277 114.473 115.700 0.083 0.000 2.382 103 S HA -0.117 4.353 4.470 -0.001 0.000 0.228 103 S C 1.867 176.516 174.600 0.083 0.000 1.027 103 S CA 1.774 60.023 58.200 0.083 0.000 0.991 103 S CB -1.307 61.965 63.200 0.121 0.000 0.823 103 S HN 0.287 nan 8.310 nan 0.000 0.469 104 T N 2.251 116.875 114.554 0.117 0.000 2.857 104 T HA 0.106 4.455 4.350 -0.001 0.000 0.266 104 T C 1.717 176.454 174.700 0.062 0.000 1.048 104 T CA 0.782 62.951 62.100 0.116 0.000 1.139 104 T CB -0.276 68.702 68.868 0.184 0.000 0.874 104 T HN 0.300 nan 8.240 nan 0.000 0.455 105 I N 1.733 122.328 120.570 0.042 0.000 2.142 105 I HA -0.200 3.970 4.170 -0.001 0.000 0.240 105 I C 2.764 178.876 176.117 -0.009 0.000 1.078 105 I CA 1.107 62.411 61.300 0.007 0.000 1.343 105 I CB -0.396 37.612 38.000 0.013 0.000 1.046 105 I HN 0.299 nan 8.210 nan 0.000 0.405 106 N N 0.477 119.185 118.700 0.013 0.000 2.069 106 N HA -0.190 4.549 4.740 -0.001 0.000 0.191 106 N C 1.756 177.283 175.510 0.029 0.000 1.031 106 N CA 2.255 55.313 53.050 0.013 0.000 0.852 106 N CB -0.012 38.478 38.487 0.004 0.000 1.018 106 N HN 0.278 nan 8.380 nan 0.000 0.423 107 T N 0.819 115.398 114.554 0.042 0.000 2.746 107 T HA -0.038 4.311 4.350 -0.001 0.000 0.267 107 T C 1.956 176.693 174.700 0.062 0.000 1.039 107 T CA 1.359 63.517 62.100 0.097 0.000 1.142 107 T CB -0.381 68.540 68.868 0.090 0.000 0.866 107 T HN 0.447 nan 8.240 nan 0.000 0.444 108 A N 1.945 124.746 122.820 -0.031 0.000 1.873 108 A HA -0.125 4.195 4.320 -0.001 0.000 0.215 108 A C 2.158 179.438 177.584 -0.506 0.000 1.186 108 A CA 1.724 53.655 52.037 -0.176 0.000 0.616 108 A CB -0.835 18.068 19.000 -0.161 0.000 0.823 108 A HN 0.603 nan 8.150 nan 0.000 0.442 109 N N -1.859 116.589 118.700 -0.420 0.000 2.166 109 N HA -0.201 4.538 4.740 -0.001 0.000 0.186 109 N C 1.755 177.227 175.510 -0.064 0.000 1.019 109 N CA 1.446 54.223 53.050 -0.454 0.000 0.856 109 N CB -0.293 38.147 38.487 -0.078 0.000 0.993 109 N HN 0.616 nan 8.380 nan 0.000 0.426 110 Y N 1.877 122.137 120.300 -0.067 0.000 2.128 110 Y HA -0.172 4.378 4.550 -0.001 0.000 0.284 110 Y C 2.167 178.069 175.900 0.003 0.000 1.154 110 Y CA 1.457 59.579 58.100 0.037 0.000 1.149 110 Y CB -0.258 38.183 38.460 -0.032 0.000 0.976 110 Y HN 0.015 nan 8.280 nan 0.000 0.505 111 M N -0.810 118.649 119.600 -0.235 0.000 2.213 111 M HA -0.242 4.237 4.480 -0.001 0.000 0.263 111 M C 2.103 178.330 176.300 -0.121 0.000 1.062 111 M CA 1.273 56.361 55.300 -0.354 0.000 1.105 111 M CB -1.694 30.661 32.600 -0.409 0.000 1.385 111 M HN 0.479 nan 8.290 nan 0.000 0.417 112 Y N -0.869 119.304 120.300 -0.212 0.000 2.165 112 Y HA -0.268 4.281 4.550 -0.001 0.000 0.286 112 Y C 2.241 177.932 175.900 -0.349 0.000 1.155 112 Y CA 0.828 58.757 58.100 -0.285 0.000 1.164 112 Y CB -0.549 37.620 38.460 -0.484 0.000 0.978 112 Y HN 0.082 nan 8.280 nan 0.000 0.513 113 F N -0.627 119.406 119.950 0.138 0.000 2.456 113 F HA -0.074 4.453 4.527 -0.001 0.000 0.298 113 F C 2.197 177.925 175.800 -0.121 0.000 1.104 113 F CA 0.438 58.450 58.000 0.019 0.000 1.435 113 F CB -0.112 38.900 39.000 0.020 0.000 1.078 113 F HN -0.119 nan 8.300 nan 0.000 0.546 114 R N 0.314 120.737 120.500 -0.128 0.000 2.115 114 R HA 0.035 4.375 4.340 -0.001 0.000 0.226 114 R C 2.323 178.541 176.300 -0.136 0.000 1.100 114 R CA 1.036 57.009 56.100 -0.212 0.000 0.980 114 R CB -0.946 29.102 30.300 -0.421 0.000 0.875 114 R HN 0.287 nan 8.270 nan 0.000 0.445 115 A N 1.362 124.127 122.820 -0.091 0.000 1.898 115 A HA -0.132 4.187 4.320 -0.001 0.000 0.216 115 A C 2.216 179.681 177.584 -0.199 0.000 1.181 115 A CA 1.274 53.288 52.037 -0.039 0.000 0.620 115 A CB -0.425 18.648 19.000 0.121 0.000 0.819 115 A HN 0.267 nan 8.150 nan 0.000 0.442 116 M N -0.741 118.658 119.600 -0.335 0.000 2.108 116 M HA -0.253 4.226 4.480 -0.001 0.000 0.261 116 M C 2.349 178.418 176.300 -0.385 0.000 1.066 116 M CA 2.346 57.169 55.300 -0.795 0.000 1.107 116 M CB -0.245 32.081 32.600 -0.457 0.000 1.356 116 M HN 0.609 nan 8.290 nan 0.000 0.406 117 Q N 0.433 120.130 119.800 -0.172 0.000 2.135 117 Q HA -0.180 4.159 4.340 -0.001 0.000 0.204 117 Q C 1.900 177.850 176.000 -0.084 0.000 0.981 117 Q CA 1.658 57.406 55.803 -0.091 0.000 0.856 117 Q CB -0.249 28.454 28.738 -0.058 0.000 0.902 117 Q HN 0.650 nan 8.270 nan 0.000 0.425 118 L N -0.179 120.985 121.223 -0.099 0.000 2.265 118 L HA -0.160 4.180 4.340 -0.001 0.000 0.215 118 L C 2.209 179.049 176.870 -0.049 0.000 1.117 118 L CA 0.388 55.191 54.840 -0.062 0.000 0.782 118 L CB -0.266 41.762 42.059 -0.050 0.000 0.914 118 L HN 0.151 nan 8.230 nan 0.000 0.441 119 V N -0.357 119.496 119.914 -0.102 0.000 2.594 119 V HA -0.240 3.880 4.120 -0.001 0.000 0.253 119 V C 2.534 178.704 176.094 0.126 0.000 1.069 119 V CA 1.939 64.211 62.300 -0.047 0.000 1.082 119 V CB -0.438 31.269 31.823 -0.194 0.000 0.680 119 V HN 0.652 nan 8.190 nan 0.000 0.469 120 S N -0.296 115.504 115.700 0.166 0.000 2.562 120 S HA -0.093 4.376 4.470 -0.001 0.000 0.221 120 S C 1.563 176.162 174.600 -0.001 0.000 0.975 120 S CA 0.469 58.754 58.200 0.141 0.000 0.918 120 S CB -0.252 62.902 63.200 -0.077 0.000 0.772 120 S HN 0.740 nan 8.310 nan 0.000 0.531 121 Q N 0.282 120.088 119.800 0.010 0.000 2.403 121 Q HA 0.336 4.675 4.340 -0.001 0.000 0.203 121 Q C 1.523 177.530 176.000 0.012 0.000 0.932 121 Q CA 0.080 55.879 55.803 -0.006 0.000 0.945 121 Q CB -0.172 28.559 28.738 -0.011 0.000 1.045 121 Q HN 0.525 nan 8.270 nan 0.000 0.511 122 L N -0.397 120.850 121.223 0.041 0.000 2.162 122 L HA 0.059 4.399 4.340 -0.001 0.000 0.205 122 L C 1.085 177.983 176.870 0.047 0.000 1.086 122 L CA 0.780 55.646 54.840 0.044 0.000 0.778 122 L CB 0.496 42.589 42.059 0.057 0.000 0.928 122 L HN 0.046 nan 8.230 nan 0.000 0.446 123 T N -2.702 111.891 114.554 0.065 0.000 2.885 123 T HA 0.223 4.573 4.350 -0.001 0.000 0.322 123 T C 0.517 175.230 174.700 0.021 0.000 1.387 123 T CA 0.005 62.137 62.100 0.052 0.000 1.041 123 T CB 1.528 70.445 68.868 0.081 0.000 1.287 123 T HN 0.133 nan 8.240 nan 0.000 0.491 124 T N 0.266 114.820 114.554 0.001 0.000 3.040 124 T HA 0.305 4.654 4.350 -0.001 0.000 0.252 124 T C 0.580 175.275 174.700 -0.007 0.000 1.064 124 T CA 0.050 62.130 62.100 -0.033 0.000 1.110 124 T CB -0.201 68.650 68.868 -0.029 0.000 0.921 124 T HN 0.525 nan 8.240 nan 0.000 0.480 125 K N 2.680 123.097 120.400 0.029 0.000 2.395 125 K HA 0.084 4.404 4.320 -0.001 0.000 0.283 125 K C 1.015 177.670 176.600 0.091 0.000 1.068 125 K CA -0.157 56.158 56.287 0.046 0.000 1.039 125 K CB 0.564 33.093 32.500 0.049 0.000 0.924 125 K HN 0.222 nan 8.250 nan 0.000 0.468 126 E N 3.493 123.738 120.200 0.075 0.000 2.160 126 E HA -0.176 4.173 4.350 -0.001 0.000 0.195 126 E C -0.915 175.780 176.600 0.157 0.000 0.991 126 E CA 1.312 57.787 56.400 0.126 0.000 0.810 126 E CB -0.794 28.946 29.700 0.067 0.000 0.742 126 E HN 0.605 nan 8.360 nan 0.000 0.466 127 P HA -0.126 nan 4.420 nan 0.000 0.215 127 P C 1.907 179.282 177.300 0.125 0.000 1.157 127 P CA 0.835 63.987 63.100 0.087 0.000 0.859 127 P CB -0.024 31.706 31.700 0.049 0.000 0.786 128 L N -0.948 120.342 121.223 0.111 0.000 2.056 128 L HA -0.135 4.204 4.340 -0.001 0.000 0.207 128 L C 2.783 179.726 176.870 0.121 0.000 1.078 128 L CA 1.626 56.525 54.840 0.098 0.000 0.749 128 L CB -1.891 40.217 42.059 0.082 0.000 0.901 128 L HN -0.160 nan 8.230 nan 0.000 0.433 129 Y N -0.268 120.063 120.300 0.050 0.000 2.114 129 Y HA -0.359 4.190 4.550 -0.001 0.000 0.282 129 Y C 2.819 178.756 175.900 0.061 0.000 1.165 129 Y CA 2.319 60.443 58.100 0.040 0.000 1.148 129 Y CB -0.738 37.742 38.460 0.034 0.000 0.972 129 Y HN 0.553 nan 8.280 nan 0.000 0.504 130 H N 0.126 119.153 119.070 -0.071 0.000 2.319 130 H HA -0.175 4.380 4.556 -0.001 0.000 0.297 130 H C 1.987 177.218 175.328 -0.161 0.000 1.097 130 H CA 2.368 58.329 56.048 -0.145 0.000 1.285 130 H CB -0.372 29.385 29.762 -0.008 0.000 1.368 130 H HN 0.328 nan 8.280 nan 0.000 0.495 131 N N 0.132 118.812 118.700 -0.033 0.000 2.120 131 N HA -0.126 4.613 4.740 -0.001 0.000 0.188 131 N C 2.128 177.556 175.510 -0.138 0.000 1.024 131 N CA 1.350 54.355 53.050 -0.075 0.000 0.852 131 N CB -0.360 38.133 38.487 0.010 0.000 1.003 131 N HN 0.392 nan 8.380 nan 0.000 0.424 132 L N 0.423 121.558 121.223 -0.147 0.000 2.056 132 L HA -0.078 4.262 4.340 -0.001 0.000 0.207 132 L C 2.048 178.810 176.870 -0.180 0.000 1.078 132 L CA 0.642 55.406 54.840 -0.128 0.000 0.749 132 L CB -0.301 41.704 42.059 -0.091 0.000 0.901 132 L HN 0.113 nan 8.230 nan 0.000 0.433 133 I N -0.282 120.057 120.570 -0.385 0.000 2.252 133 I HA -0.226 3.943 4.170 -0.001 0.000 0.245 133 I C 2.532 178.541 176.117 -0.180 0.000 1.102 133 I CA 1.591 62.682 61.300 -0.347 0.000 1.385 133 I CB -1.284 36.371 38.000 -0.575 0.000 1.064 133 I HN 0.269 nan 8.210 nan 0.000 0.414 134 T N 1.534 115.927 114.554 -0.269 0.000 2.746 134 T HA -0.114 4.235 4.350 -0.001 0.000 0.267 134 T C 2.080 176.726 174.700 -0.091 0.000 1.039 134 T CA 1.242 63.221 62.100 -0.201 0.000 1.142 134 T CB -0.212 68.483 68.868 -0.289 0.000 0.866 134 T HN 0.207 nan 8.240 nan 0.000 0.444 135 I N 0.235 120.762 120.570 -0.072 0.000 2.163 135 I HA -0.159 4.011 4.170 -0.001 0.000 0.243 135 I C 2.109 178.219 176.117 -0.011 0.000 1.085 135 I CA 1.449 62.727 61.300 -0.037 0.000 1.347 135 I CB -0.384 37.602 38.000 -0.023 0.000 1.044 135 I HN 0.177 nan 8.210 nan 0.000 0.408 136 F N 1.930 121.807 119.950 -0.122 0.000 2.095 136 F HA -0.307 4.220 4.527 -0.001 0.000 0.298 136 F C 2.393 178.127 175.800 -0.110 0.000 1.104 136 F CA 1.966 59.897 58.000 -0.114 0.000 1.232 136 F CB -0.355 38.575 39.000 -0.117 0.000 0.987 136 F HN 0.069 nan 8.300 nan 0.000 0.475 137 N N 0.690 119.453 118.700 0.106 0.000 2.120 137 N HA -0.185 4.555 4.740 -0.001 0.000 0.188 137 N C 1.728 177.190 175.510 -0.081 0.000 1.024 137 N CA 1.850 54.913 53.050 0.021 0.000 0.852 137 N CB -0.272 38.238 38.487 0.038 0.000 1.003 137 N HN 0.508 nan 8.380 nan 0.000 0.424 138 E N -0.054 120.100 120.200 -0.078 0.000 2.072 138 E HA -0.118 4.231 4.350 -0.001 0.000 0.191 138 E C 1.540 178.072 176.600 -0.113 0.000 0.985 138 E CA 0.818 57.170 56.400 -0.080 0.000 0.801 138 E CB 0.028 29.690 29.700 -0.064 0.000 0.750 138 E HN 0.362 nan 8.360 nan 0.000 0.452 139 E N 0.483 120.587 120.200 -0.159 0.000 2.208 139 E HA -0.089 4.260 4.350 -0.001 0.000 0.193 139 E C 2.115 178.570 176.600 -0.242 0.000 0.988 139 E CA 0.335 56.625 56.400 -0.185 0.000 0.828 139 E CB 0.018 29.605 29.700 -0.189 0.000 0.763 139 E HN 0.218 nan 8.360 nan 0.000 0.478 140 L N 0.625 121.644 121.223 -0.340 0.000 2.093 140 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 140 L C 2.356 179.191 176.870 -0.058 0.000 1.085 140 L CA 1.086 55.743 54.840 -0.304 0.000 0.755 140 L CB -0.741 41.051 42.059 -0.444 0.000 0.904 140 L HN 0.138 nan 8.230 nan 0.000 0.435 141 I N -0.017 120.500 120.570 -0.089 0.000 2.179 141 I HA -0.319 3.850 4.170 -0.001 0.000 0.242 141 I C 2.191 178.292 176.117 -0.028 0.000 1.088 141 I CA 1.009 62.286 61.300 -0.040 0.000 1.357 141 I CB -0.229 37.739 38.000 -0.054 0.000 1.051 141 I HN 0.331 nan 8.210 nan 0.000 0.409 142 N N 0.787 119.447 118.700 -0.067 0.000 2.120 142 N HA -0.135 4.605 4.740 -0.001 0.000 0.188 142 N C 1.941 177.398 175.510 -0.090 0.000 1.024 142 N CA 1.255 54.263 53.050 -0.071 0.000 0.852 142 N CB -0.451 37.992 38.487 -0.075 0.000 1.003 142 N HN 0.299 nan 8.380 nan 0.000 0.424 143 L N 0.031 121.176 121.223 -0.129 0.000 2.042 143 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 143 L C 1.969 178.696 176.870 -0.238 0.000 1.076 143 L CA 1.368 56.085 54.840 -0.206 0.000 0.749 143 L CB -0.419 41.456 42.059 -0.307 0.000 0.893 143 L HN 0.250 nan 8.230 nan 0.000 0.432 144 H N -1.137 117.850 119.070 -0.139 0.000 2.462 144 H HA -0.015 4.541 4.556 -0.001 0.000 0.292 144 H C 2.354 177.621 175.328 -0.102 0.000 1.049 144 H CA 0.863 56.848 56.048 -0.105 0.000 1.334 144 H CB 0.136 29.844 29.762 -0.091 0.000 1.404 144 H HN 0.153 nan 8.280 nan 0.000 0.544 145 R N -0.353 120.139 120.500 -0.013 0.000 2.075 145 R HA -0.051 4.288 4.340 -0.001 0.000 0.232 145 R C 2.524 178.749 176.300 -0.125 0.000 1.126 145 R CA 1.073 57.132 56.100 -0.068 0.000 0.963 145 R CB -0.394 29.866 30.300 -0.066 0.000 0.858 145 R HN 0.356 nan 8.270 nan 0.000 0.435 146 G N 0.724 109.448 108.800 -0.127 0.000 2.433 146 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.216 146 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.216 146 G C 1.393 176.182 174.900 -0.185 0.000 1.186 146 G CA 0.677 45.682 45.100 -0.158 0.000 0.779 146 G HN 0.237 nan 8.290 nan 0.000 0.543 147 Q N 0.699 120.404 119.800 -0.158 0.000 2.124 147 Q HA 0.060 4.400 4.340 -0.001 0.000 0.202 147 Q C 2.477 178.408 176.000 -0.116 0.000 0.977 147 Q CA 2.010 57.732 55.803 -0.135 0.000 0.850 147 Q CB -0.863 27.780 28.738 -0.158 0.000 0.901 147 Q HN 0.327 nan 8.270 nan 0.000 0.429 148 G N -0.115 108.620 108.800 -0.109 0.000 2.421 148 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.217 148 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.217 148 G C 1.199 175.993 174.900 -0.176 0.000 1.143 148 G CA 0.621 45.672 45.100 -0.082 0.000 0.784 148 G HN 0.353 nan 8.290 nan 0.000 0.541 149 L N 0.933 121.944 121.223 -0.354 0.000 2.072 149 L HA 0.065 4.405 4.340 -0.001 0.000 0.205 149 L C 2.290 178.647 176.870 -0.855 0.000 1.079 149 L CA 1.695 56.084 54.840 -0.753 0.000 0.752 149 L CB -0.657 40.830 42.059 -0.953 0.000 0.906 149 L HN 0.170 nan 8.230 nan 0.000 0.436 150 D N -0.537 119.564 120.400 -0.499 0.000 2.092 150 D HA -0.214 4.426 4.640 -0.001 0.000 0.193 150 D C 2.282 178.571 176.300 -0.019 0.000 0.994 150 D CA 1.506 55.394 54.000 -0.188 0.000 0.828 150 D CB -0.044 40.710 40.800 -0.077 0.000 0.963 150 D HN 0.350 nan 8.370 nan 0.000 0.450 151 I N -0.564 119.992 120.570 -0.024 0.000 2.226 151 I HA -0.264 3.906 4.170 -0.001 0.000 0.245 151 I C 2.075 178.265 176.117 0.122 0.000 1.100 151 I CA 0.880 62.214 61.300 0.057 0.000 1.374 151 I CB -0.347 37.684 38.000 0.051 0.000 1.057 151 I HN 0.122 nan 8.210 nan 0.000 0.413 152 Y N 1.061 121.338 120.300 -0.037 0.000 2.097 152 Y HA -0.304 4.246 4.550 -0.001 0.000 0.282 152 Y C 2.332 178.389 175.900 0.261 0.000 1.152 152 Y CA 1.853 59.980 58.100 0.046 0.000 1.136 152 Y CB -0.272 38.043 38.460 -0.243 0.000 0.975 152 Y HN 0.116 nan 8.280 nan 0.000 0.498 153 W N 0.516 122.006 121.300 0.318 0.000 2.342 153 W HA -0.169 4.490 4.660 -0.001 0.000 0.297 153 W C 2.672 179.271 176.519 0.133 0.000 1.213 153 W CA 1.554 59.038 57.345 0.233 0.000 1.251 153 W CB -1.213 28.361 29.460 0.191 0.000 1.136 153 W HN 0.164 nan 8.180 nan 0.000 0.526 154 R N 0.547 121.248 120.500 0.336 0.000 2.062 154 R HA -0.135 4.205 4.340 -0.001 0.000 0.231 154 R C 1.608 177.970 176.300 0.102 0.000 1.136 154 R CA 1.980 58.196 56.100 0.194 0.000 0.948 154 R CB -0.394 29.998 30.300 0.154 0.000 0.845 154 R HN -0.092 nan 8.270 nan 0.000 0.430 155 D N -0.534 119.911 120.400 0.075 0.000 2.234 155 D HA -0.086 4.554 4.640 -0.001 0.000 0.205 155 D C 1.040 177.204 176.300 -0.226 0.000 0.962 155 D CA 0.969 54.929 54.000 -0.067 0.000 0.855 155 D CB 0.037 40.785 40.800 -0.086 0.000 0.951 155 D HN 0.248 nan 8.370 nan 0.000 0.500 156 F N 0.119 119.935 119.950 -0.225 0.000 2.732 156 F HA 0.167 4.694 4.527 -0.001 0.000 0.303 156 F C 0.798 176.560 175.800 -0.063 0.000 1.110 156 F CA -0.746 57.116 58.000 -0.230 0.000 1.355 156 F CB 0.178 38.860 39.000 -0.530 0.000 1.081 156 F HN -0.138 nan 8.300 nan 0.000 0.565 157 L N 3.713 124.994 121.223 0.097 0.000 2.514 157 L HA 0.081 4.421 4.340 -0.001 0.000 0.280 157 L C -1.519 175.371 176.870 0.033 0.000 1.223 157 L CA -0.975 53.915 54.840 0.083 0.000 0.864 157 L CB 0.189 42.285 42.059 0.062 0.000 1.118 157 L HN -0.147 nan 8.230 nan 0.000 0.494 158 P HA 0.057 nan 4.420 nan 0.000 0.248 158 P C 0.380 177.732 177.300 0.087 0.000 1.708 158 P CA -0.095 63.037 63.100 0.054 0.000 1.062 158 P CB 0.369 32.088 31.700 0.032 0.000 1.562 159 E N 0.794 121.074 120.200 0.133 0.000 2.051 159 E HA -0.070 4.280 4.350 -0.001 0.000 0.192 159 E C 0.163 176.853 176.600 0.149 0.000 0.991 159 E CA 0.940 57.438 56.400 0.163 0.000 0.799 159 E CB 0.076 29.930 29.700 0.257 0.000 0.748 159 E HN 0.339 nan 8.360 nan 0.000 0.449 160 I N 2.099 122.771 120.570 0.171 0.000 2.439 160 I HA 0.227 4.396 4.170 -0.001 0.000 0.285 160 I C -0.613 175.479 176.117 -0.042 0.000 1.021 160 I CA -0.722 60.634 61.300 0.093 0.000 1.091 160 I CB 1.963 40.086 38.000 0.205 0.000 1.242 160 I HN -0.020 nan 8.210 nan 0.000 0.439 161 I N 8.382 128.896 120.570 -0.094 0.000 2.306 161 I HA 0.278 4.447 4.170 -0.001 0.000 0.288 161 I C -1.832 174.100 176.117 -0.308 0.000 1.036 161 I CA -2.097 59.108 61.300 -0.158 0.000 1.221 161 I CB 0.827 38.793 38.000 -0.057 0.000 1.385 161 I HN 0.272 nan 8.210 nan 0.000 0.472 162 P HA 0.097 nan 4.420 nan 0.000 0.269 162 P C 0.079 177.155 177.300 -0.373 0.000 1.209 162 P CA -0.007 62.658 63.100 -0.724 0.000 0.776 162 P CB 0.535 31.413 31.700 -1.370 0.000 0.876 163 T N -1.413 112.985 114.554 -0.260 0.000 2.824 163 T HA 0.081 4.431 4.350 -0.001 0.000 0.277 163 T C 1.341 175.971 174.700 -0.117 0.000 0.975 163 T CA -0.416 61.588 62.100 -0.161 0.000 0.966 163 T CB 0.703 69.518 68.868 -0.088 0.000 1.054 163 T HN 0.508 nan 8.240 nan 0.000 0.533 164 Q N -0.128 119.605 119.800 -0.112 0.000 2.096 164 Q HA -0.215 4.125 4.340 -0.001 0.000 0.204 164 Q C 2.161 178.234 176.000 0.122 0.000 0.982 164 Q CA 1.968 57.726 55.803 -0.075 0.000 0.850 164 Q CB -0.159 28.524 28.738 -0.092 0.000 0.901 164 Q HN 0.907 nan 8.270 nan 0.000 0.422 165 E N -0.289 119.977 120.200 0.109 0.000 2.106 165 E HA -0.184 4.166 4.350 -0.001 0.000 0.192 165 E C 1.992 178.700 176.600 0.180 0.000 0.984 165 E CA 1.025 57.520 56.400 0.158 0.000 0.806 165 E CB -0.036 29.733 29.700 0.115 0.000 0.750 165 E HN 0.445 nan 8.360 nan 0.000 0.458 166 M N -0.315 119.368 119.600 0.138 0.000 2.117 166 M HA -0.156 4.323 4.480 -0.001 0.000 0.262 166 M C 2.213 178.733 176.300 0.367 0.000 1.065 166 M CA 1.546 56.969 55.300 0.205 0.000 1.114 166 M CB -0.437 32.189 32.600 0.043 0.000 1.361 166 M HN 0.241 nan 8.290 nan 0.000 0.408 167 Y N 1.297 121.688 120.300 0.152 0.000 2.145 167 Y HA -0.230 4.320 4.550 -0.001 0.000 0.286 167 Y C 1.916 177.987 175.900 0.286 0.000 1.145 167 Y CA 1.657 59.920 58.100 0.272 0.000 1.148 167 Y CB -0.188 38.356 38.460 0.139 0.000 0.981 167 Y HN 0.067 nan 8.280 nan 0.000 0.507 168 L N 0.401 121.911 121.223 0.479 0.000 2.046 168 L HA -0.270 4.070 4.340 -0.001 0.000 0.208 168 L C 2.326 179.301 176.870 0.176 0.000 1.077 168 L CA 1.517 56.572 54.840 0.358 0.000 0.747 168 L CB -0.714 41.568 42.059 0.373 0.000 0.896 168 L HN 0.363 nan 8.230 nan 0.000 0.432 169 N N -0.251 118.552 118.700 0.172 0.000 2.166 169 N HA -0.203 4.537 4.740 -0.001 0.000 0.186 169 N C 1.912 177.458 175.510 0.060 0.000 1.019 169 N CA 1.343 54.459 53.050 0.111 0.000 0.856 169 N CB -0.104 38.455 38.487 0.120 0.000 0.993 169 N HN 0.307 nan 8.380 nan 0.000 0.426 170 M N 1.210 120.853 119.600 0.073 0.000 2.117 170 M HA -0.080 4.400 4.480 -0.001 0.000 0.262 170 M C 1.868 178.107 176.300 -0.102 0.000 1.065 170 M CA 1.193 56.469 55.300 -0.039 0.000 1.114 170 M CB -0.530 32.049 32.600 -0.035 0.000 1.361 170 M HN -0.137 nan 8.290 nan 0.000 0.408 171 V N 0.561 120.384 119.914 -0.150 0.000 2.515 171 V HA -0.269 3.851 4.120 -0.001 0.000 0.250 171 V C 2.560 178.635 176.094 -0.032 0.000 1.058 171 V CA 1.613 63.825 62.300 -0.146 0.000 1.064 171 V CB -0.570 31.093 31.823 -0.267 0.000 0.675 171 V HN 0.548 nan 8.190 nan 0.000 0.461 172 M N -0.493 119.104 119.600 -0.005 0.000 2.374 172 M HA -0.142 4.337 4.480 -0.001 0.000 0.264 172 M C 1.788 178.087 176.300 -0.001 0.000 1.067 172 M CA 1.455 56.763 55.300 0.013 0.000 1.103 172 M CB -0.099 32.516 32.600 0.024 0.000 1.402 172 M HN 0.370 nan 8.290 nan 0.000 0.444 173 N N 0.010 118.693 118.700 -0.028 0.000 2.333 173 N HA -0.061 4.678 4.740 -0.001 0.000 0.183 173 N C 1.447 176.918 175.510 -0.066 0.000 1.030 173 N CA 0.889 53.908 53.050 -0.051 0.000 0.867 173 N CB -0.250 38.196 38.487 -0.069 0.000 1.027 173 N HN 0.284 nan 8.380 nan 0.000 0.435 174 K N 0.229 120.584 120.400 -0.074 0.000 2.032 174 K HA -0.060 4.259 4.320 -0.001 0.000 0.209 174 K C 1.085 177.665 176.600 -0.033 0.000 1.048 174 K CA 1.633 57.873 56.287 -0.079 0.000 0.927 174 K CB 0.064 32.516 32.500 -0.080 0.000 0.712 174 K HN 0.119 nan 8.250 nan 0.000 0.441 175 T N -1.315 113.254 114.554 0.026 0.000 3.056 175 T HA 0.082 4.431 4.350 -0.001 0.000 0.241 175 T C 1.670 176.493 174.700 0.204 0.000 1.006 175 T CA 0.526 62.695 62.100 0.116 0.000 1.115 175 T CB 0.184 69.158 68.868 0.177 0.000 0.939 175 T HN 0.407 nan 8.240 nan 0.000 0.462 176 G N 1.137 110.030 108.800 0.154 0.000 2.470 176 G HA2 0.001 3.961 3.960 -0.001 0.000 0.220 176 G HA3 0.001 3.961 3.960 -0.001 0.000 0.220 176 G C 1.637 176.610 174.900 0.121 0.000 1.121 176 G CA 0.903 46.110 45.100 0.178 0.000 0.766 176 G HN 0.538 nan 8.290 nan 0.000 0.553 177 G N 0.915 109.727 108.800 0.020 0.000 2.440 177 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.218 177 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.218 177 G C 1.665 176.508 174.900 -0.096 0.000 1.154 177 G CA 1.096 46.164 45.100 -0.053 0.000 0.767 177 G HN 0.422 nan 8.290 nan 0.000 0.552 178 L N -0.780 120.352 121.223 -0.152 0.000 2.179 178 L HA 0.351 4.690 4.340 -0.001 0.000 0.208 178 L C 2.357 179.072 176.870 -0.258 0.000 1.096 178 L CA 0.922 55.612 54.840 -0.251 0.000 0.779 178 L CB -0.520 41.341 42.059 -0.329 0.000 0.922 178 L HN 0.153 nan 8.230 nan 0.000 0.443 179 F N 0.082 119.978 119.950 -0.091 0.000 2.134 179 F HA -0.124 4.402 4.527 -0.001 0.000 0.299 179 F C 2.658 178.418 175.800 -0.068 0.000 1.097 179 F CA 1.452 59.402 58.000 -0.083 0.000 1.264 179 F CB -0.517 38.428 39.000 -0.092 0.000 1.001 179 F HN 0.009 nan 8.300 nan 0.000 0.479 180 R N -0.351 120.214 120.500 0.108 0.000 2.075 180 R HA -0.134 4.206 4.340 -0.001 0.000 0.232 180 R C 2.152 178.450 176.300 -0.004 0.000 1.126 180 R CA 1.133 57.257 56.100 0.039 0.000 0.963 180 R CB -0.827 29.477 30.300 0.008 0.000 0.858 180 R HN 0.233 nan 8.270 nan 0.000 0.435 181 L N 0.967 122.161 121.223 -0.047 0.000 2.012 181 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 181 L C 1.882 178.732 176.870 -0.033 0.000 1.073 181 L CA 2.045 56.844 54.840 -0.068 0.000 0.748 181 L CB -0.955 41.020 42.059 -0.139 0.000 0.891 181 L HN 0.075 nan 8.230 nan 0.000 0.431 182 T N 0.094 114.626 114.554 -0.036 0.000 2.635 182 T HA -0.258 4.092 4.350 -0.001 0.000 0.267 182 T C 1.842 176.548 174.700 0.010 0.000 1.040 182 T CA 2.119 64.210 62.100 -0.015 0.000 1.156 182 T CB -0.595 68.259 68.868 -0.023 0.000 0.863 182 T HN 0.375 nan 8.240 nan 0.000 0.430 183 L N 0.768 122.009 121.223 0.030 0.000 2.093 183 L HA 0.025 4.365 4.340 -0.001 0.000 0.208 183 L C 2.545 179.423 176.870 0.013 0.000 1.085 183 L CA 1.576 56.435 54.840 0.032 0.000 0.755 183 L CB -0.308 41.783 42.059 0.054 0.000 0.904 183 L HN 0.074 nan 8.230 nan 0.000 0.435 184 R N -0.753 119.751 120.500 0.005 0.000 2.081 184 R HA -0.119 4.221 4.340 -0.001 0.000 0.235 184 R C 2.249 178.549 176.300 0.000 0.000 1.131 184 R CA 1.709 57.807 56.100 -0.003 0.000 0.960 184 R CB -0.570 29.723 30.300 -0.011 0.000 0.856 184 R HN 0.375 nan 8.270 nan 0.000 0.436 185 L N 0.228 121.454 121.223 0.005 0.000 2.017 185 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 185 L C 2.599 179.475 176.870 0.010 0.000 1.073 185 L CA 1.486 56.333 54.840 0.011 0.000 0.745 185 L CB -0.379 41.694 42.059 0.023 0.000 0.894 185 L HN 0.240 nan 8.230 nan 0.000 0.432 186 M N -0.777 118.829 119.600 0.009 0.000 2.117 186 M HA -0.216 4.263 4.480 -0.001 0.000 0.262 186 M C 2.147 178.450 176.300 0.005 0.000 1.065 186 M CA 1.727 57.031 55.300 0.007 0.000 1.114 186 M CB -0.434 32.171 32.600 0.007 0.000 1.361 186 M HN 0.216 nan 8.290 nan 0.000 0.408 187 E N 0.411 120.613 120.200 0.002 0.000 2.110 187 E HA -0.149 4.200 4.350 -0.001 0.000 0.193 187 E C 2.122 178.724 176.600 0.003 0.000 0.988 187 E CA 1.198 57.597 56.400 -0.002 0.000 0.804 187 E CB -0.155 29.540 29.700 -0.009 0.000 0.745 187 E HN 0.512 nan 8.360 nan 0.000 0.458 188 A N 0.981 123.803 122.820 0.004 0.000 1.933 188 A HA -0.136 4.183 4.320 -0.001 0.000 0.218 188 A C 2.105 179.697 177.584 0.013 0.000 1.175 188 A CA 1.061 53.103 52.037 0.008 0.000 0.628 188 A CB -0.417 18.586 19.000 0.006 0.000 0.814 188 A HN 0.138 nan 8.150 nan 0.000 0.444 189 L N -0.564 120.667 121.223 0.013 0.000 2.446 189 L HA 0.054 4.393 4.340 -0.001 0.000 0.219 189 L C 1.407 178.285 176.870 0.013 0.000 1.116 189 L CA 0.067 54.917 54.840 0.016 0.000 0.844 189 L CB -0.162 41.907 42.059 0.017 0.000 0.970 189 L HN 0.319 nan 8.230 nan 0.000 0.457 190 S N 1.059 116.764 115.700 0.009 0.000 2.552 190 S HA 0.050 4.520 4.470 -0.001 0.000 0.289 190 S C -1.092 173.513 174.600 0.009 0.000 1.304 190 S CA -1.010 57.194 58.200 0.007 0.000 1.063 190 S CB 0.633 63.835 63.200 0.005 0.000 0.848 190 S HN 0.096 nan 8.310 nan 0.000 0.499 191 P HA 0.162 nan 4.420 nan 0.000 0.257 191 P C -0.067 177.238 177.300 0.007 0.000 1.241 191 P CA -0.076 63.029 63.100 0.008 0.000 0.816 191 P CB 0.209 31.914 31.700 0.007 0.000 1.150 198 S N 4.097 119.563 115.700 -0.390 0.000 2.549 198 S HA 0.401 4.870 4.470 -0.001 0.000 0.297 198 S C 0.748 175.093 174.600 -0.425 0.000 1.115 198 S CA -0.757 57.260 58.200 -0.305 0.000 1.059 198 S CB 1.172 64.296 63.200 -0.127 0.000 1.046 198 S HN 0.617 nan 8.310 nan 0.000 0.506 199 L N 4.319 125.412 121.223 -0.217 0.000 2.611 199 L HA 0.171 4.511 4.340 -0.001 0.000 0.229 199 L C 1.604 178.508 176.870 0.056 0.000 1.137 199 L CA -0.014 54.782 54.840 -0.072 0.000 0.901 199 L CB -0.068 41.991 42.059 -0.001 0.000 1.098 199 L HN 0.547 nan 8.230 nan 0.000 0.456 200 V N 1.004 120.917 119.914 -0.003 0.000 2.295 200 V HA -0.159 3.960 4.120 -0.001 0.000 0.246 200 V C -0.122 175.984 176.094 0.020 0.000 1.049 200 V CA 1.978 64.287 62.300 0.014 0.000 1.024 200 V CB -1.102 30.719 31.823 -0.004 0.000 0.648 200 V HN 0.358 nan 8.190 nan 0.000 0.447 201 P HA -0.193 nan 4.420 nan 0.000 0.215 201 P C 1.740 179.062 177.300 0.037 0.000 1.153 201 P CA 1.483 64.604 63.100 0.035 0.000 0.853 201 P CB -0.138 31.596 31.700 0.055 0.000 0.788 202 F N -0.029 119.903 119.950 -0.030 0.000 2.095 202 F HA -0.186 4.341 4.527 -0.001 0.000 0.298 202 F C 1.926 177.695 175.800 -0.052 0.000 1.104 202 F CA 1.359 59.340 58.000 -0.031 0.000 1.232 202 F CB -0.938 38.047 39.000 -0.025 0.000 0.987 202 F HN -0.236 nan 8.300 nan 0.000 0.475 203 I N 1.037 121.459 120.570 -0.246 0.000 2.493 203 I HA -0.252 3.917 4.170 -0.001 0.000 0.254 203 I C 1.987 177.926 176.117 -0.297 0.000 1.160 203 I CA 1.398 62.495 61.300 -0.339 0.000 1.445 203 I CB -0.968 37.019 38.000 -0.022 0.000 1.086 203 I HN 0.232 nan 8.210 nan 0.000 0.433 204 N N -0.426 118.173 118.700 -0.168 0.000 2.142 204 N HA -0.197 4.543 4.740 -0.001 0.000 0.186 204 N C 1.732 177.149 175.510 -0.154 0.000 1.023 204 N CA 0.996 53.983 53.050 -0.105 0.000 0.852 204 N CB -0.125 38.335 38.487 -0.045 0.000 0.998 204 N HN 0.193 nan 8.380 nan 0.000 0.424 205 L N 0.905 122.003 121.223 -0.210 0.000 2.156 205 L HA 0.015 4.355 4.340 -0.001 0.000 0.208 205 L C 1.858 178.554 176.870 -0.289 0.000 1.095 205 L CA 1.055 55.777 54.840 -0.197 0.000 0.770 205 L CB -0.555 41.402 42.059 -0.169 0.000 0.914 205 L HN 0.184 nan 8.230 nan 0.000 0.439 206 L N -0.399 120.518 121.223 -0.509 0.000 2.046 206 L HA -0.013 4.326 4.340 -0.001 0.000 0.208 206 L C 2.279 178.877 176.870 -0.452 0.000 1.077 206 L CA 2.124 56.634 54.840 -0.550 0.000 0.747 206 L CB -1.361 40.200 42.059 -0.831 0.000 0.896 206 L HN 0.259 nan 8.230 nan 0.000 0.432 207 G N -0.288 108.245 108.800 -0.445 0.000 2.418 207 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.217 207 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.217 207 G C 1.624 176.509 174.900 -0.025 0.000 1.158 207 G CA 1.137 46.101 45.100 -0.226 0.000 0.771 207 G HN 0.478 nan 8.290 nan 0.000 0.545 208 I N 0.483 121.028 120.570 -0.041 0.000 2.179 208 I HA -0.139 4.030 4.170 -0.001 0.000 0.242 208 I C 2.655 178.784 176.117 0.020 0.000 1.088 208 I CA 0.856 62.175 61.300 0.032 0.000 1.357 208 I CB -0.179 37.849 38.000 0.047 0.000 1.051 208 I HN 0.136 nan 8.210 nan 0.000 0.409 209 I N -0.549 119.992 120.570 -0.048 0.000 2.226 209 I HA -0.345 3.825 4.170 -0.001 0.000 0.245 209 I C 2.534 178.618 176.117 -0.055 0.000 1.100 209 I CA 1.563 62.819 61.300 -0.074 0.000 1.374 209 I CB -0.452 37.482 38.000 -0.109 0.000 1.057 209 I HN 0.179 nan 8.210 nan 0.000 0.413 210 Y N 1.293 121.486 120.300 -0.178 0.000 2.165 210 Y HA -0.361 4.189 4.550 -0.001 0.000 0.286 210 Y C 2.735 178.600 175.900 -0.058 0.000 1.155 210 Y CA 2.133 60.128 58.100 -0.174 0.000 1.164 210 Y CB -0.150 38.180 38.460 -0.216 0.000 0.978 210 Y HN 0.157 nan 8.280 nan 0.000 0.513 211 Q N 0.307 120.192 119.800 0.142 0.000 2.083 211 Q HA -0.098 4.242 4.340 -0.001 0.000 0.198 211 Q C 2.057 178.124 176.000 0.113 0.000 0.969 211 Q CA 1.962 57.850 55.803 0.141 0.000 0.838 211 Q CB -0.458 28.386 28.738 0.176 0.000 0.900 211 Q HN 0.632 nan 8.270 nan 0.000 0.436 212 I N 0.109 120.720 120.570 0.069 0.000 2.226 212 I HA -0.269 3.900 4.170 -0.001 0.000 0.245 212 I C 2.548 178.649 176.117 -0.027 0.000 1.100 212 I CA 1.397 62.687 61.300 -0.017 0.000 1.374 212 I CB -0.371 37.441 38.000 -0.313 0.000 1.057 212 I HN 0.234 nan 8.210 nan 0.000 0.413 213 R N 1.114 121.560 120.500 -0.091 0.000 2.091 213 R HA -0.254 4.086 4.340 -0.001 0.000 0.238 213 R C 2.115 178.387 176.300 -0.047 0.000 1.136 213 R CA 2.146 58.187 56.100 -0.099 0.000 0.959 213 R CB -0.485 29.688 30.300 -0.213 0.000 0.856 213 R HN 0.379 nan 8.270 nan 0.000 0.437 214 D N 0.155 120.492 120.400 -0.104 0.000 2.144 214 D HA -0.173 4.466 4.640 -0.001 0.000 0.199 214 D C 0.849 177.171 176.300 0.037 0.000 0.984 214 D CA 1.375 55.337 54.000 -0.065 0.000 0.834 214 D CB -0.077 40.687 40.800 -0.060 0.000 0.955 214 D HN 0.265 nan 8.370 nan 0.000 0.465 215 D N -0.573 119.886 120.400 0.098 0.000 2.117 215 D HA -0.161 4.478 4.640 -0.001 0.000 0.197 215 D C 1.790 178.157 176.300 0.112 0.000 0.987 215 D CA 0.656 54.736 54.000 0.134 0.000 0.829 215 D CB -0.647 40.278 40.800 0.208 0.000 0.961 215 D HN 0.355 nan 8.370 nan 0.000 0.460 216 Y N 1.289 121.590 120.300 0.001 0.000 2.114 216 Y HA -0.149 4.401 4.550 -0.001 0.000 0.284 216 Y C 2.169 178.052 175.900 -0.029 0.000 1.143 216 Y CA 1.388 59.478 58.100 -0.017 0.000 1.135 216 Y CB -0.407 38.026 38.460 -0.044 0.000 0.980 216 Y HN -0.088 nan 8.280 nan 0.000 0.499 217 L N 0.306 121.545 121.223 0.027 0.000 2.046 217 L HA -0.269 4.071 4.340 -0.001 0.000 0.208 217 L C 2.523 179.338 176.870 -0.092 0.000 1.077 217 L CA 1.596 56.400 54.840 -0.059 0.000 0.747 217 L CB -0.877 41.172 42.059 -0.015 0.000 0.896 217 L HN 0.365 nan 8.230 nan 0.000 0.432 218 N N 0.708 119.382 118.700 -0.043 0.000 2.184 218 N HA -0.166 4.574 4.740 -0.001 0.000 0.190 218 N C 0.853 176.331 175.510 -0.053 0.000 1.011 218 N CA 0.941 53.977 53.050 -0.023 0.000 0.867 218 N CB 0.053 38.553 38.487 0.022 0.000 0.993 218 N HN 0.214 nan 8.380 nan 0.000 0.433 231 A N 1.689 124.617 122.820 0.181 0.000 2.704 231 A HA -0.271 4.049 4.320 -0.001 0.000 0.299 231 A C 1.164 178.807 177.584 0.099 0.000 1.507 231 A CA 1.171 53.263 52.037 0.093 0.000 0.776 231 A CB -1.579 17.453 19.000 0.053 0.000 1.027 231 A HN 0.485 nan 8.150 nan 0.000 0.475 232 E N -0.047 120.236 120.200 0.139 0.000 2.267 232 E HA -0.199 4.150 4.350 -0.001 0.000 0.197 232 E C 1.147 177.791 176.600 0.073 0.000 0.998 232 E CA 1.380 57.840 56.400 0.100 0.000 0.830 232 E CB -0.155 29.621 29.700 0.127 0.000 0.751 232 E HN 0.815 nan 8.360 nan 0.000 0.491 233 D N 0.266 120.710 120.400 0.074 0.000 2.263 233 D HA -0.093 4.547 4.640 -0.001 0.000 0.208 233 D C 1.942 178.275 176.300 0.055 0.000 0.971 233 D CA 0.477 54.519 54.000 0.070 0.000 0.867 233 D CB -0.112 40.733 40.800 0.075 0.000 0.929 233 D HN 0.266 nan 8.370 nan 0.000 0.492 234 I N 0.343 120.939 120.570 0.043 0.000 2.233 234 I HA -0.200 3.970 4.170 -0.001 0.000 0.243 234 I C 2.163 178.293 176.117 0.023 0.000 1.093 234 I CA 0.953 62.270 61.300 0.028 0.000 1.380 234 I CB -0.241 37.771 38.000 0.021 0.000 1.067 234 I HN -0.068 nan 8.210 nan 0.000 0.413 235 T N 0.250 114.817 114.554 0.022 0.000 2.803 235 T HA -0.190 4.159 4.350 -0.001 0.000 0.269 235 T C 1.529 176.238 174.700 0.016 0.000 1.052 235 T CA 1.309 63.415 62.100 0.010 0.000 1.136 235 T CB -0.275 68.594 68.868 0.001 0.000 0.864 235 T HN 0.403 nan 8.240 nan 0.000 0.467 236 E N 0.064 120.282 120.200 0.030 0.000 2.481 236 E HA 0.243 4.593 4.350 -0.001 0.000 0.195 236 E C 1.439 178.062 176.600 0.038 0.000 1.047 236 E CA 0.128 56.550 56.400 0.036 0.000 0.867 236 E CB 0.013 29.744 29.700 0.051 0.000 0.858 236 E HN 0.483 nan 8.360 nan 0.000 0.513 237 G N 2.466 111.286 108.800 0.034 0.000 2.198 237 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.260 237 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.260 237 G C -0.082 174.855 174.900 0.061 0.000 1.025 237 G CA 0.172 45.294 45.100 0.035 0.000 0.769 237 G HN 0.148 nan 8.290 nan 0.000 0.507 238 K N -0.235 120.211 120.400 0.076 0.000 2.401 238 K HA 0.262 4.582 4.320 -0.001 0.000 0.278 238 K C 0.599 177.273 176.600 0.124 0.000 1.018 238 K CA -0.413 55.943 56.287 0.114 0.000 0.981 238 K CB 0.766 33.339 32.500 0.122 0.000 0.933 238 K HN 0.011 nan 8.250 nan 0.000 0.477 239 L N 3.813 125.145 121.223 0.181 0.000 2.466 239 L HA 0.051 4.390 4.340 -0.001 0.000 0.248 239 L C 0.691 177.714 176.870 0.256 0.000 1.240 239 L CA 0.378 55.324 54.840 0.178 0.000 1.180 239 L CB -1.166 41.028 42.059 0.226 0.000 1.413 239 L HN 0.656 nan 8.230 nan 0.000 0.406 240 S N -0.526 115.285 115.700 0.185 0.000 2.624 240 S HA 0.154 4.623 4.470 -0.001 0.000 0.263 240 S C 1.258 175.890 174.600 0.053 0.000 1.287 240 S CA -0.444 57.895 58.200 0.232 0.000 0.990 240 S CB 0.808 64.104 63.200 0.159 0.000 0.950 240 S HN 0.364 nan 8.310 nan 0.000 0.561 241 F N 2.464 122.271 119.950 -0.239 0.000 2.091 241 F HA 0.046 4.573 4.527 -0.001 0.000 0.299 241 F C -1.081 174.560 175.800 -0.266 0.000 1.103 241 F CA 1.520 59.152 58.000 -0.614 0.000 1.228 241 F CB -1.439 37.236 39.000 -0.541 0.000 0.984 241 F HN 0.473 nan 8.300 nan 0.000 0.477 242 P HA -0.180 nan 4.420 nan 0.000 0.217 242 P C 2.035 179.285 177.300 -0.084 0.000 1.150 242 P CA 1.415 64.518 63.100 0.005 0.000 0.832 242 P CB -0.065 31.681 31.700 0.076 0.000 0.787 243 I N -1.146 119.377 120.570 -0.079 0.000 2.252 243 I HA -0.139 4.031 4.170 -0.001 0.000 0.245 243 I C 2.210 178.237 176.117 -0.151 0.000 1.102 243 I CA 1.397 62.646 61.300 -0.085 0.000 1.385 243 I CB -1.264 36.713 38.000 -0.039 0.000 1.064 243 I HN -0.135 nan 8.210 nan 0.000 0.414 244 V N 0.757 120.536 119.914 -0.226 0.000 2.407 244 V HA -0.291 3.829 4.120 -0.001 0.000 0.248 244 V C 2.617 178.496 176.094 -0.358 0.000 1.055 244 V CA 1.934 64.056 62.300 -0.296 0.000 1.049 244 V CB -0.988 30.601 31.823 -0.390 0.000 0.662 244 V HN 0.502 nan 8.190 nan 0.000 0.455 245 H N 0.691 119.444 119.070 -0.528 0.000 2.326 245 H HA -0.117 4.439 4.556 -0.001 0.000 0.301 245 H C 2.254 177.404 175.328 -0.295 0.000 1.081 245 H CA 1.927 57.648 56.048 -0.544 0.000 1.334 245 H CB 0.028 29.350 29.762 -0.733 0.000 1.385 245 H HN 0.372 nan 8.280 nan 0.000 0.504 246 A N 1.465 124.174 122.820 -0.185 0.000 1.908 246 A HA -0.108 4.212 4.320 -0.001 0.000 0.218 246 A C 2.888 180.429 177.584 -0.071 0.000 1.181 246 A CA 1.382 53.357 52.037 -0.103 0.000 0.627 246 A CB -0.859 18.112 19.000 -0.048 0.000 0.818 246 A HN 0.438 nan 8.150 nan 0.000 0.445 247 L N -0.388 120.767 121.223 -0.113 0.000 2.056 247 L HA -0.170 4.170 4.340 -0.001 0.000 0.207 247 L C 2.305 179.191 176.870 0.026 0.000 1.078 247 L CA 1.197 56.008 54.840 -0.049 0.000 0.749 247 L CB -0.600 41.387 42.059 -0.119 0.000 0.901 247 L HN 0.425 nan 8.230 nan 0.000 0.433 248 N N -0.274 118.352 118.700 -0.124 0.000 2.270 248 N HA -0.177 4.562 4.740 -0.001 0.000 0.181 248 N C 1.812 177.213 175.510 -0.181 0.000 1.016 248 N CA 1.171 54.126 53.050 -0.158 0.000 0.870 248 N CB -0.164 38.187 38.487 -0.228 0.000 0.979 248 N HN 0.200 nan 8.380 nan 0.000 0.431 249 F N 2.650 122.359 119.950 -0.401 0.000 2.075 249 F HA -0.214 4.312 4.527 -0.001 0.000 0.297 249 F C 2.664 178.355 175.800 -0.182 0.000 1.113 249 F CA 1.995 59.771 58.000 -0.373 0.000 1.218 249 F CB -0.858 37.831 39.000 -0.519 0.000 0.984 249 F HN 0.035 nan 8.300 nan 0.000 0.472 250 T N -1.363 113.165 114.554 -0.044 0.000 2.746 250 T HA -0.258 4.092 4.350 -0.001 0.000 0.267 250 T C 2.100 176.705 174.700 -0.159 0.000 1.039 250 T CA 1.624 63.685 62.100 -0.064 0.000 1.142 250 T CB -0.693 68.261 68.868 0.144 0.000 0.866 250 T HN 0.381 nan 8.240 nan 0.000 0.444 251 K N 0.990 121.302 120.400 -0.146 0.000 2.009 251 K HA -0.159 4.161 4.320 -0.001 0.000 0.210 251 K C 2.460 178.911 176.600 -0.247 0.000 1.049 251 K CA 1.924 58.041 56.287 -0.284 0.000 0.929 251 K CB -0.722 31.616 32.500 -0.270 0.000 0.714 251 K HN 0.353 nan 8.250 nan 0.000 0.440 252 T N 1.583 115.987 114.554 -0.250 0.000 2.699 252 T HA -0.091 4.258 4.350 -0.001 0.000 0.268 252 T C 1.413 175.955 174.700 -0.263 0.000 1.036 252 T CA 1.365 63.321 62.100 -0.241 0.000 1.147 252 T CB -0.027 68.693 68.868 -0.248 0.000 0.862 252 T HN 0.190 nan 8.240 nan 0.000 0.446 253 K N 0.495 120.677 120.400 -0.363 0.000 2.458 253 K HA 0.249 4.569 4.320 -0.001 0.000 0.194 253 K C 1.545 178.019 176.600 -0.209 0.000 1.024 253 K CA 0.456 56.550 56.287 -0.322 0.000 1.108 253 K CB -0.245 31.966 32.500 -0.481 0.000 0.846 253 K HN 0.486 nan 8.250 nan 0.000 0.518 254 G N 2.013 110.701 108.800 -0.187 0.000 2.155 254 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.257 254 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.257 254 G C -0.057 174.780 174.900 -0.106 0.000 0.983 254 G CA 0.133 45.151 45.100 -0.137 0.000 0.676 254 G HN 0.489 nan 8.290 nan 0.000 0.528 255 Q N 0.804 120.541 119.800 -0.106 0.000 3.184 255 Q HA 0.302 4.641 4.340 -0.001 0.000 0.288 255 Q C 1.728 177.728 176.000 -0.001 0.000 1.412 255 Q CA 0.360 56.138 55.803 -0.041 0.000 0.991 255 Q CB -0.108 28.619 28.738 -0.017 0.000 1.688 255 Q HN 0.447 nan 8.270 nan 0.000 0.554 256 T N 0.614 115.156 114.554 -0.021 0.000 2.624 256 T HA -0.231 4.118 4.350 -0.001 0.000 0.268 256 T C 1.494 176.229 174.700 0.060 0.000 1.041 256 T CA 1.392 63.494 62.100 0.003 0.000 1.159 256 T CB 0.051 68.907 68.868 -0.019 0.000 0.863 256 T HN 0.488 nan 8.240 nan 0.000 0.434 257 E N 0.930 121.154 120.200 0.039 0.000 2.051 257 E HA -0.139 4.210 4.350 -0.001 0.000 0.192 257 E C 2.584 179.216 176.600 0.053 0.000 0.991 257 E CA 0.970 57.394 56.400 0.040 0.000 0.799 257 E CB -0.230 29.486 29.700 0.027 0.000 0.748 257 E HN 0.503 nan 8.360 nan 0.000 0.449 258 Q N -0.158 119.680 119.800 0.063 0.000 2.079 258 Q HA -0.162 4.178 4.340 -0.001 0.000 0.200 258 Q C 2.124 178.164 176.000 0.066 0.000 0.974 258 Q CA 1.264 57.105 55.803 0.064 0.000 0.840 258 Q CB -0.468 28.320 28.738 0.083 0.000 0.898 258 Q HN 0.467 nan 8.270 nan 0.000 0.430 259 H N 1.365 120.432 119.070 -0.006 0.000 2.290 259 H HA -0.106 4.450 4.556 -0.001 0.000 0.298 259 H C 1.612 176.930 175.328 -0.017 0.000 1.087 259 H CA 2.144 58.181 56.048 -0.019 0.000 1.291 259 H CB 0.151 29.891 29.762 -0.038 0.000 1.369 259 H HN 0.174 nan 8.280 nan 0.000 0.492 260 N N 0.118 118.873 118.700 0.091 0.000 2.244 260 N HA -0.126 4.614 4.740 -0.001 0.000 0.183 260 N C 1.873 177.368 175.510 -0.025 0.000 1.016 260 N CA 1.218 54.284 53.050 0.028 0.000 0.866 260 N CB -0.283 38.244 38.487 0.067 0.000 0.980 260 N HN 0.474 nan 8.380 nan 0.000 0.430 261 E N 1.066 121.259 120.200 -0.012 0.000 2.047 261 E HA 0.018 4.368 4.350 -0.001 0.000 0.191 261 E C 1.896 178.473 176.600 -0.039 0.000 0.987 261 E CA 0.737 57.129 56.400 -0.015 0.000 0.799 261 E CB -0.343 29.360 29.700 0.004 0.000 0.752 261 E HN 0.320 nan 8.360 nan 0.000 0.449 262 I N 0.244 120.775 120.570 -0.064 0.000 2.151 262 I HA -0.316 3.853 4.170 -0.001 0.000 0.243 262 I C 2.369 178.426 176.117 -0.101 0.000 1.080 262 I CA 1.090 62.340 61.300 -0.084 0.000 1.339 262 I CB -0.299 37.629 38.000 -0.121 0.000 1.039 262 I HN 0.156 nan 8.210 nan 0.000 0.409 263 L N -0.062 121.073 121.223 -0.148 0.000 2.046 263 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 263 L C 2.788 179.621 176.870 -0.061 0.000 1.077 263 L CA 1.405 56.174 54.840 -0.120 0.000 0.747 263 L CB -0.559 41.413 42.059 -0.145 0.000 0.896 263 L HN 0.169 nan 8.230 nan 0.000 0.432 264 R N -0.005 120.467 120.500 -0.046 0.000 2.091 264 R HA -0.152 4.188 4.340 -0.001 0.000 0.238 264 R C 2.265 178.551 176.300 -0.023 0.000 1.136 264 R CA 1.412 57.496 56.100 -0.026 0.000 0.959 264 R CB -0.380 29.910 30.300 -0.016 0.000 0.856 264 R HN 0.342 nan 8.270 nan 0.000 0.437 265 I N 0.730 121.286 120.570 -0.024 0.000 2.202 265 I HA -0.288 3.882 4.170 -0.001 0.000 0.242 265 I C 2.224 178.331 176.117 -0.016 0.000 1.091 265 I CA 1.236 62.526 61.300 -0.017 0.000 1.368 265 I CB -0.239 37.752 38.000 -0.015 0.000 1.058 265 I HN 0.154 nan 8.210 nan 0.000 0.410 266 L N 0.223 121.433 121.223 -0.023 0.000 2.042 266 L HA -0.228 4.111 4.340 -0.001 0.000 0.210 266 L C 2.403 179.266 176.870 -0.011 0.000 1.076 266 L CA 1.372 56.204 54.840 -0.014 0.000 0.749 266 L CB -0.442 41.605 42.059 -0.020 0.000 0.893 266 L HN 0.288 nan 8.230 nan 0.000 0.432 267 L N -0.763 120.450 121.223 -0.017 0.000 2.465 267 L HA -0.149 4.191 4.340 -0.001 0.000 0.224 267 L C 2.266 179.126 176.870 -0.017 0.000 1.145 267 L CA 0.444 55.274 54.840 -0.018 0.000 0.834 267 L CB -0.270 41.777 42.059 -0.020 0.000 0.944 267 L HN 0.298 nan 8.230 nan 0.000 0.451 268 L N -0.665 120.549 121.223 -0.015 0.000 2.217 268 L HA -0.046 4.294 4.340 -0.001 0.000 0.211 268 L C 0.872 177.734 176.870 -0.013 0.000 1.107 268 L CA 0.232 55.063 54.840 -0.014 0.000 0.783 268 L CB -0.236 41.816 42.059 -0.012 0.000 0.919 268 L HN 0.253 nan 8.230 nan 0.000 0.442 269 R N 0.372 120.866 120.500 -0.010 0.000 3.333 269 R HA -0.161 4.178 4.340 -0.001 0.000 0.256 269 R C 0.356 176.650 176.300 -0.011 0.000 1.010 269 R CA 0.731 56.827 56.100 -0.008 0.000 0.680 269 R CB -2.567 27.726 30.300 -0.011 0.000 1.102 269 R HN 0.278 nan 8.270 nan 0.000 0.440 270 T N -1.311 113.237 114.554 -0.010 0.000 2.904 270 T HA 0.295 4.644 4.350 -0.001 0.000 0.290 270 T C 0.987 175.678 174.700 -0.016 0.000 1.018 270 T CA -0.031 62.061 62.100 -0.013 0.000 1.075 270 T CB 1.201 70.063 68.868 -0.009 0.000 0.986 270 T HN 0.237 nan 8.240 nan 0.000 0.523 271 S N 2.361 118.046 115.700 -0.024 0.000 2.593 271 S HA 0.166 4.635 4.470 -0.001 0.000 0.236 271 S C 0.025 174.607 174.600 -0.030 0.000 0.991 271 S CA -0.468 57.709 58.200 -0.037 0.000 0.963 271 S CB 0.066 63.233 63.200 -0.055 0.000 0.865 271 S HN 0.763 nan 8.310 nan 0.000 0.488 272 D N 2.723 123.113 120.400 -0.017 0.000 2.338 272 D HA 0.045 4.684 4.640 -0.001 0.000 0.255 272 D C 1.119 177.419 176.300 -0.000 0.000 1.237 272 D CA 0.093 54.087 54.000 -0.009 0.000 0.883 272 D CB 0.929 41.725 40.800 -0.006 0.000 1.087 272 D HN 0.361 nan 8.370 nan 0.000 0.485 273 K N 3.068 123.471 120.400 0.004 0.000 2.097 273 K HA -0.151 4.168 4.320 -0.001 0.000 0.206 273 K C 0.945 177.556 176.600 0.019 0.000 1.049 273 K CA 0.911 57.209 56.287 0.019 0.000 0.933 273 K CB 0.193 32.710 32.500 0.029 0.000 0.717 273 K HN 0.231 nan 8.250 nan 0.000 0.442 274 D N 1.298 121.706 120.400 0.014 0.000 2.144 274 D HA -0.110 4.530 4.640 -0.001 0.000 0.199 274 D C 2.038 178.346 176.300 0.013 0.000 0.984 274 D CA 1.192 55.201 54.000 0.014 0.000 0.834 274 D CB -0.079 40.727 40.800 0.010 0.000 0.955 274 D HN 0.320 nan 8.370 nan 0.000 0.465 275 I N 0.809 121.385 120.570 0.009 0.000 2.500 275 I HA -0.165 4.005 4.170 -0.001 0.000 0.252 275 I C 2.307 178.430 176.117 0.010 0.000 1.142 275 I CA 0.701 62.006 61.300 0.008 0.000 1.451 275 I CB -0.012 37.990 38.000 0.002 0.000 1.093 275 I HN -0.100 nan 8.210 nan 0.000 0.430 276 K N 0.899 121.306 120.400 0.011 0.000 2.057 276 K HA -0.125 4.195 4.320 -0.001 0.000 0.207 276 K C 2.116 178.725 176.600 0.016 0.000 1.049 276 K CA 1.254 57.550 56.287 0.014 0.000 0.931 276 K CB -0.197 32.315 32.500 0.021 0.000 0.714 276 K HN 0.295 nan 8.250 nan 0.000 0.440 277 L N 1.230 122.466 121.223 0.021 0.000 2.083 277 L HA -0.181 4.159 4.340 -0.001 0.000 0.209 277 L C 2.651 179.541 176.870 0.032 0.000 1.083 277 L CA 1.193 56.049 54.840 0.027 0.000 0.752 277 L CB -0.382 41.696 42.059 0.031 0.000 0.899 277 L HN 0.200 nan 8.230 nan 0.000 0.433 278 K N 0.401 120.818 120.400 0.028 0.000 2.057 278 K HA -0.239 4.080 4.320 -0.001 0.000 0.207 278 K C 2.159 178.776 176.600 0.028 0.000 1.049 278 K CA 1.470 57.776 56.287 0.032 0.000 0.931 278 K CB -0.059 32.454 32.500 0.022 0.000 0.714 278 K HN 0.108 nan 8.250 nan 0.000 0.440 279 L N 1.393 122.625 121.223 0.014 0.000 2.072 279 L HA -0.029 4.311 4.340 -0.001 0.000 0.205 279 L C 1.898 178.765 176.870 -0.003 0.000 1.079 279 L CA 1.403 56.245 54.840 0.004 0.000 0.752 279 L CB -0.290 41.766 42.059 -0.005 0.000 0.906 279 L HN 0.193 nan 8.230 nan 0.000 0.436 280 I N -0.509 120.057 120.570 -0.006 0.000 2.423 280 I HA -0.312 3.858 4.170 -0.001 0.000 0.254 280 I C 2.351 178.448 176.117 -0.033 0.000 1.151 280 I CA 1.175 62.458 61.300 -0.029 0.000 1.421 280 I CB -0.269 37.714 38.000 -0.028 0.000 1.079 280 I HN 0.471 nan 8.210 nan 0.000 0.431 281 Q N 0.103 119.921 119.800 0.030 0.000 2.212 281 Q HA -0.046 4.294 4.340 -0.001 0.000 0.199 281 Q C 2.394 178.449 176.000 0.090 0.000 0.950 281 Q CA 1.046 56.917 55.803 0.113 0.000 0.863 281 Q CB 0.160 29.023 28.738 0.209 0.000 0.944 281 Q HN 0.551 nan 8.270 nan 0.000 0.465 282 I N 0.508 121.108 120.570 0.050 0.000 2.226 282 I HA -0.267 3.903 4.170 -0.001 0.000 0.245 282 I C 1.815 177.922 176.117 -0.016 0.000 1.100 282 I CA 0.754 62.079 61.300 0.040 0.000 1.374 282 I CB -0.076 37.940 38.000 0.026 0.000 1.057 282 I HN 0.188 nan 8.210 nan 0.000 0.413 283 L N 0.338 121.528 121.223 -0.056 0.000 2.093 283 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 283 L C 2.374 179.139 176.870 -0.174 0.000 1.085 283 L CA 1.702 56.487 54.840 -0.093 0.000 0.755 283 L CB -1.018 40.993 42.059 -0.080 0.000 0.904 283 L HN 0.242 nan 8.230 nan 0.000 0.435 284 E N -1.417 118.615 120.200 -0.280 0.000 2.033 284 E HA -0.139 4.211 4.350 -0.001 0.000 0.189 284 E C 1.988 178.151 176.600 -0.727 0.000 0.979 284 E CA 1.110 57.158 56.400 -0.586 0.000 0.802 284 E CB 0.015 29.176 29.700 -0.899 0.000 0.763 284 E HN 0.370 nan 8.360 nan 0.000 0.449 285 F N -0.079 119.863 119.950 -0.014 0.000 2.582 285 F HA 0.059 4.586 4.527 -0.001 0.000 0.290 285 F C 2.055 177.851 175.800 -0.008 0.000 1.115 285 F CA 0.376 58.371 58.000 -0.008 0.000 1.445 285 F CB 0.088 39.088 39.000 -0.000 0.000 1.126 285 F HN 0.013 nan 8.300 nan 0.000 0.574 286 D N -0.010 120.451 120.400 0.102 0.000 2.201 286 D HA -0.090 4.550 4.640 -0.001 0.000 0.209 286 D C 1.893 178.197 176.300 0.007 0.000 0.961 286 D CA 1.932 55.984 54.000 0.086 0.000 0.861 286 D CB 0.212 41.072 40.800 0.100 0.000 0.997 286 D HN 0.324 nan 8.370 nan 0.000 0.486 287 T N -2.732 111.756 114.554 -0.111 0.000 2.990 287 T HA 0.116 4.465 4.350 -0.001 0.000 0.250 287 T C 0.871 175.295 174.700 -0.460 0.000 1.041 287 T CA 0.203 62.057 62.100 -0.411 0.000 1.010 287 T CB -0.159 68.560 68.868 -0.248 0.000 1.003 287 T HN 0.245 nan 8.240 nan 0.000 0.499 288 N N 0.402 118.955 118.700 -0.246 0.000 2.740 288 N HA -0.203 4.536 4.740 -0.001 0.000 0.248 288 N C 0.440 175.831 175.510 -0.198 0.000 1.062 288 N CA 0.328 53.258 53.050 -0.201 0.000 0.704 288 N CB -0.888 37.498 38.487 -0.167 0.000 0.968 288 N HN 0.395 nan 8.380 nan 0.000 0.547 289 S N -0.279 115.320 115.700 -0.169 0.000 2.436 289 S HA 0.036 4.506 4.470 -0.001 0.000 0.228 289 S C 1.842 176.430 174.600 -0.020 0.000 1.014 289 S CA 0.345 58.453 58.200 -0.152 0.000 0.950 289 S CB 0.216 63.401 63.200 -0.025 0.000 0.784 289 S HN 0.339 nan 8.310 nan 0.000 0.504 290 L N 1.027 122.247 121.223 -0.005 0.000 2.056 290 L HA -0.066 4.273 4.340 -0.001 0.000 0.207 290 L C 2.762 179.745 176.870 0.188 0.000 1.078 290 L CA 1.244 56.165 54.840 0.135 0.000 0.749 290 L CB -0.629 41.428 42.059 -0.002 0.000 0.901 290 L HN 0.326 nan 8.230 nan 0.000 0.433 291 A N -0.884 121.961 122.820 0.041 0.000 1.929 291 A HA -0.251 4.069 4.320 -0.001 0.000 0.216 291 A C 2.174 179.751 177.584 -0.012 0.000 1.176 291 A CA 1.077 53.119 52.037 0.008 0.000 0.628 291 A CB -0.768 18.219 19.000 -0.021 0.000 0.816 291 A HN 0.456 nan 8.150 nan 0.000 0.444 292 Y N 1.390 121.587 120.300 -0.172 0.000 2.181 292 Y HA -0.201 4.349 4.550 -0.001 0.000 0.288 292 Y C 2.571 178.443 175.900 -0.045 0.000 1.146 292 Y CA 2.365 60.338 58.100 -0.211 0.000 1.164 292 Y CB -0.621 37.448 38.460 -0.652 0.000 0.982 292 Y HN 0.305 nan 8.280 nan 0.000 0.515 293 T N 0.734 115.386 114.554 0.164 0.000 2.708 293 T HA -0.228 4.121 4.350 -0.001 0.000 0.266 293 T C 1.889 176.500 174.700 -0.147 0.000 1.037 293 T CA 1.825 64.023 62.100 0.163 0.000 1.146 293 T CB -0.312 68.738 68.868 0.303 0.000 0.865 293 T HN 0.301 nan 8.240 nan 0.000 0.435 294 K N 1.123 121.353 120.400 -0.283 0.000 2.057 294 K HA -0.151 4.168 4.320 -0.001 0.000 0.207 294 K C 2.347 178.786 176.600 -0.268 0.000 1.049 294 K CA 1.316 57.333 56.287 -0.451 0.000 0.931 294 K CB -0.204 32.054 32.500 -0.402 0.000 0.714 294 K HN 0.232 nan 8.250 nan 0.000 0.440 295 N N 0.050 118.630 118.700 -0.201 0.000 2.270 295 N HA -0.163 4.577 4.740 -0.001 0.000 0.181 295 N C 1.805 177.198 175.510 -0.197 0.000 1.016 295 N CA 0.852 53.790 53.050 -0.186 0.000 0.870 295 N CB -0.106 38.274 38.487 -0.178 0.000 0.979 295 N HN 0.182 nan 8.380 nan 0.000 0.431 296 F N 1.680 121.397 119.950 -0.390 0.000 2.146 296 F HA 0.015 4.542 4.527 -0.001 0.000 0.298 296 F C 2.252 177.873 175.800 -0.298 0.000 1.096 296 F CA 0.936 58.723 58.000 -0.355 0.000 1.275 296 F CB -0.164 38.626 39.000 -0.350 0.000 1.008 296 F HN -0.042 nan 8.300 nan 0.000 0.480 297 I N 0.459 120.952 120.570 -0.128 0.000 2.163 297 I HA -0.398 3.772 4.170 -0.001 0.000 0.243 297 I C 1.986 177.980 176.117 -0.205 0.000 1.085 297 I CA 2.071 63.256 61.300 -0.191 0.000 1.347 297 I CB -0.778 37.079 38.000 -0.240 0.000 1.044 297 I HN 0.231 nan 8.210 nan 0.000 0.408 298 N N 0.100 118.681 118.700 -0.199 0.000 2.166 298 N HA -0.232 4.507 4.740 -0.001 0.000 0.186 298 N C 1.881 177.283 175.510 -0.179 0.000 1.019 298 N CA 0.964 53.914 53.050 -0.167 0.000 0.856 298 N CB -0.101 38.297 38.487 -0.148 0.000 0.993 298 N HN 0.448 nan 8.380 nan 0.000 0.426 299 Q N 0.645 120.300 119.800 -0.241 0.000 2.124 299 Q HA -0.089 4.251 4.340 -0.001 0.000 0.202 299 Q C 2.132 177.973 176.000 -0.265 0.000 0.977 299 Q CA 0.949 56.593 55.803 -0.265 0.000 0.850 299 Q CB -0.022 28.496 28.738 -0.368 0.000 0.901 299 Q HN 0.437 nan 8.270 nan 0.000 0.429 300 L N -0.423 120.612 121.223 -0.314 0.000 2.056 300 L HA -0.163 4.177 4.340 -0.001 0.000 0.207 300 L C 2.330 179.116 176.870 -0.139 0.000 1.078 300 L CA 0.707 55.406 54.840 -0.236 0.000 0.749 300 L CB -0.543 41.379 42.059 -0.229 0.000 0.901 300 L HN 0.084 nan 8.230 nan 0.000 0.433 301 V N 0.230 120.069 119.914 -0.126 0.000 2.407 301 V HA -0.256 3.864 4.120 -0.001 0.000 0.248 301 V C 2.217 178.280 176.094 -0.052 0.000 1.055 301 V CA 1.723 63.980 62.300 -0.072 0.000 1.049 301 V CB -0.660 31.121 31.823 -0.071 0.000 0.662 301 V HN 0.487 nan 8.190 nan 0.000 0.455 302 N N -0.437 118.218 118.700 -0.076 0.000 2.270 302 N HA -0.054 4.685 4.740 -0.001 0.000 0.181 302 N C 1.794 177.275 175.510 -0.047 0.000 1.016 302 N CA 1.175 54.191 53.050 -0.058 0.000 0.870 302 N CB -0.281 38.164 38.487 -0.071 0.000 0.979 302 N HN 0.425 nan 8.380 nan 0.000 0.431 303 M N 0.135 119.697 119.600 -0.063 0.000 2.144 303 M HA -0.156 4.323 4.480 -0.001 0.000 0.260 303 M C 1.709 178.007 176.300 -0.002 0.000 1.067 303 M CA 1.413 56.687 55.300 -0.044 0.000 1.095 303 M CB -0.162 32.399 32.600 -0.064 0.000 1.365 303 M HN 0.090 nan 8.290 nan 0.000 0.406 304 I N -0.635 119.947 120.570 0.020 0.000 2.206 304 I HA -0.245 3.924 4.170 -0.001 0.000 0.239 304 I C 2.320 178.463 176.117 0.044 0.000 1.078 304 I CA 1.105 62.451 61.300 0.077 0.000 1.367 304 I CB -0.364 37.733 38.000 0.161 0.000 1.078 304 I HN 0.136 nan 8.210 nan 0.000 0.413 305 K N 0.877 121.293 120.400 0.027 0.000 2.015 305 K HA -0.170 4.149 4.320 -0.001 0.000 0.216 305 K C 0.374 176.971 176.600 -0.005 0.000 1.052 305 K CA 1.482 57.773 56.287 0.007 0.000 0.937 305 K CB -0.355 32.142 32.500 -0.004 0.000 0.719 305 K HN 0.247 nan 8.250 nan 0.000 0.446 306 N N 2.082 120.776 118.700 -0.011 0.000 3.050 306 N HA 0.035 4.774 4.740 -0.001 0.000 0.289 306 N C -0.976 174.527 175.510 -0.011 0.000 1.209 306 N CA 0.360 53.401 53.050 -0.016 0.000 1.154 306 N CB 0.357 38.830 38.487 -0.023 0.000 1.444 306 N HN 0.259 nan 8.380 nan 0.000 0.529 307 D N 0.000 120.395 120.400 -0.009 0.000 6.856 307 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 307 D CA 0.000 53.995 54.000 -0.007 0.000 0.868 307 D CB 0.000 40.804 40.800 0.007 0.000 0.688 307 D HN 0.000 nan 8.370 nan 0.000 0.683