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 3fkd_1_C DATA FIRST_RESID 17 DATA SEQUENCE IVNFSTTVWT DGDXDHLEKH LVENLNCIRH YPEPDAGTLR QXLAKRNSVD DATA SEQUENCE NNAILVTNGP TAAFYQIAQA FRGSRSLIAI PSFAEYEDAC RXYEHEVCFY DATA SEQUENCE PSNEDIGEAD FSNXDFCWLC NPNNPDGRLL QRTEILRLLN DHPDTTFVLD DATA SEQUENCE QSYVSFTTEE VIRPADIKGR KNLVXVYSFS HAYGIPGLRI GYIVANKDFX DATA SEQUENCE KRVAAFSTPW AVNALAIEAA KFILIHPAQF TLPIRKWQRN TVDFITALNR DATA SEQUENCE LDGVEVHPSG TTFFLLRLKK GTAAELKKYX LEEYNXLIRD ASNFRGLDES DATA SEQUENCE YVRITTQRPA QNQLFIKALE TFLEKY 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 17 I HA 0.000 nan 4.170 nan 0.000 0.288 17 I C 0.000 176.172 176.117 0.091 0.000 1.063 17 I CA 0.000 61.356 61.300 0.094 0.000 1.566 17 I CB 0.000 38.041 38.000 0.068 0.000 1.214 18 V N 4.750 124.757 119.914 0.155 0.000 2.398 18 V HA 0.409 4.527 4.120 -0.003 0.000 0.286 18 V C 0.050 176.200 176.094 0.093 0.000 1.026 18 V CA -0.638 61.722 62.300 0.101 0.000 0.868 18 V CB 1.889 33.834 31.823 0.205 0.000 0.982 18 V HN 0.617 nan 8.190 nan 0.000 0.443 19 N N 3.386 122.017 118.700 -0.114 0.000 2.457 19 N HA 0.407 5.145 4.740 -0.003 0.000 0.250 19 N C -0.437 174.955 175.510 -0.197 0.000 0.982 19 N CA -0.435 52.589 53.050 -0.043 0.000 0.941 19 N CB 0.675 39.149 38.487 -0.021 0.000 1.120 19 N HN 0.524 nan 8.380 nan 0.000 0.505 20 F N 0.691 120.683 119.950 0.069 0.000 2.668 20 F HA 0.156 4.680 4.527 -0.004 0.000 0.301 20 F C 1.752 177.565 175.800 0.022 0.000 1.106 20 F CA -0.237 57.781 58.000 0.031 0.000 1.289 20 F CB 0.401 39.379 39.000 -0.036 0.000 1.006 20 F HN 0.499 nan 8.300 nan 0.000 0.535 21 S N -2.030 113.772 115.700 0.170 0.000 2.540 21 S HA 0.110 4.578 4.470 -0.003 0.000 0.222 21 S C 0.726 175.379 174.600 0.088 0.000 1.008 21 S CA 0.164 58.440 58.200 0.126 0.000 0.939 21 S CB -0.392 62.886 63.200 0.130 0.000 0.865 21 S HN 0.165 nan 8.310 nan 0.000 0.499 22 T N 0.283 114.894 114.554 0.094 0.000 2.918 22 T HA 0.550 4.898 4.350 -0.003 0.000 0.286 22 T C 0.560 175.349 174.700 0.148 0.000 1.026 22 T CA 0.031 62.194 62.100 0.106 0.000 1.031 22 T CB 1.603 70.536 68.868 0.108 0.000 1.046 22 T HN 0.175 nan 8.240 nan 0.000 0.479 23 T N -0.581 114.073 114.554 0.165 0.000 3.186 23 T HA 0.312 4.661 4.350 -0.003 0.000 0.257 23 T C 0.362 175.481 174.700 0.699 0.000 1.029 23 T CA -0.452 61.804 62.100 0.259 0.000 0.916 23 T CB -0.460 68.288 68.868 -0.199 0.000 1.041 23 T HN 0.481 nan 8.240 nan 0.000 0.562 24 V N 2.856 123.082 119.914 0.519 0.000 2.461 24 V HA 0.200 4.318 4.120 -0.003 0.000 0.275 24 V C 0.266 176.675 176.094 0.525 0.000 1.047 24 V CA -1.442 61.153 62.300 0.491 0.000 0.955 24 V CB 0.690 32.631 31.823 0.197 0.000 0.988 24 V HN 0.670 nan 8.190 nan 0.000 0.471 25 W N 5.135 126.681 121.300 0.409 0.000 2.655 25 W HA 0.070 4.729 4.660 -0.002 0.000 0.333 25 W C 0.402 176.882 176.519 -0.067 0.000 1.382 25 W CA -0.158 57.172 57.345 -0.025 0.000 1.398 25 W CB 0.962 30.296 29.460 -0.209 0.000 1.481 25 W HN 0.656 nan 8.180 nan 0.000 0.526 26 T N 3.761 117.760 114.554 -0.924 0.000 3.069 26 T HA -0.014 4.335 4.350 -0.003 0.000 0.252 26 T C 0.077 174.243 174.700 -0.890 0.000 1.053 26 T CA 0.531 62.229 62.100 -0.669 0.000 0.964 26 T CB -0.053 68.594 68.868 -0.368 0.000 1.005 26 T HN 0.336 nan 8.240 nan 0.000 0.532 27 D N 0.807 120.198 120.400 -1.682 0.000 2.593 27 D HA 0.324 4.963 4.640 -0.003 0.000 0.241 27 D C 0.621 176.572 176.300 -0.582 0.000 1.257 27 D CA -0.108 53.224 54.000 -1.113 0.000 0.828 27 D CB 0.353 40.477 40.800 -1.127 0.000 1.049 27 D HN 0.374 nan 8.370 nan 0.000 0.490 28 G N -0.137 108.435 108.800 -0.381 0.000 2.476 28 G HA2 0.545 4.503 3.960 -0.003 0.000 0.286 28 G HA3 0.545 4.503 3.960 -0.003 0.000 0.286 28 G C -0.202 174.701 174.900 0.005 0.000 1.177 28 G CA -0.045 45.096 45.100 0.068 0.000 0.870 28 G HN 0.028 nan 8.290 nan 0.000 0.528 32 H N 0.569 119.660 119.070 0.037 0.000 2.436 32 H HA 0.166 4.721 4.556 -0.003 0.000 0.294 32 H C 1.895 177.229 175.328 0.010 0.000 1.048 32 H CA 1.033 57.107 56.048 0.043 0.000 1.353 32 H CB 0.280 30.091 29.762 0.081 0.000 1.414 32 H HN 0.046 nan 8.280 nan 0.000 0.536 33 L N 1.055 122.442 121.223 0.272 0.000 2.017 33 L HA -0.143 4.195 4.340 -0.003 0.000 0.208 33 L C 1.819 178.670 176.870 -0.032 0.000 1.073 33 L CA 1.808 56.738 54.840 0.150 0.000 0.745 33 L CB -0.281 42.028 42.059 0.416 0.000 0.894 33 L HN 0.193 nan 8.230 nan 0.000 0.432 34 E N -0.389 119.816 120.200 0.009 0.000 2.106 34 E HA -0.228 4.120 4.350 -0.003 0.000 0.192 34 E C 2.300 178.849 176.600 -0.084 0.000 0.984 34 E CA 1.510 57.889 56.400 -0.034 0.000 0.806 34 E CB -0.218 29.470 29.700 -0.019 0.000 0.750 34 E HN 0.606 nan 8.360 nan 0.000 0.458 35 K N 0.678 121.013 120.400 -0.108 0.000 2.063 35 K HA -0.242 4.076 4.320 -0.003 0.000 0.208 35 K C 1.727 178.240 176.600 -0.145 0.000 1.048 35 K CA 2.064 58.277 56.287 -0.124 0.000 0.928 35 K CB -1.198 31.220 32.500 -0.137 0.000 0.713 35 K HN 0.320 nan 8.250 nan 0.000 0.442 36 H N 0.249 119.129 119.070 -0.317 0.000 2.353 36 H HA 0.104 4.658 4.556 -0.003 0.000 0.300 36 H C 2.044 177.211 175.328 -0.270 0.000 1.090 36 H CA 1.853 57.653 56.048 -0.413 0.000 1.327 36 H CB -0.077 29.098 29.762 -0.978 0.000 1.383 36 H HN 0.304 nan 8.280 nan 0.000 0.508 37 L N -0.524 120.593 121.223 -0.178 0.000 2.083 37 L HA -0.153 4.185 4.340 -0.003 0.000 0.209 37 L C 2.408 179.177 176.870 -0.168 0.000 1.083 37 L CA 0.922 55.671 54.840 -0.151 0.000 0.752 37 L CB -0.329 41.688 42.059 -0.069 0.000 0.899 37 L HN 0.233 nan 8.230 nan 0.000 0.433 38 V N -0.258 119.567 119.914 -0.149 0.000 2.453 38 V HA -0.218 3.900 4.120 -0.003 0.000 0.247 38 V C 2.244 178.252 176.094 -0.143 0.000 1.048 38 V CA 1.557 63.782 62.300 -0.124 0.000 1.049 38 V CB -0.465 31.299 31.823 -0.099 0.000 0.672 38 V HN 0.458 nan 8.190 nan 0.000 0.457 39 E N 0.415 120.502 120.200 -0.188 0.000 2.268 39 E HA -0.108 4.240 4.350 -0.003 0.000 0.195 39 E C 0.956 177.435 176.600 -0.201 0.000 0.995 39 E CA 0.859 57.148 56.400 -0.184 0.000 0.836 39 E CB -0.096 29.487 29.700 -0.196 0.000 0.763 39 E HN 0.643 nan 8.360 nan 0.000 0.491 40 N N 0.536 119.083 118.700 -0.256 0.000 2.416 40 N HA 0.046 4.784 4.740 -0.003 0.000 0.267 40 N C 0.599 176.026 175.510 -0.139 0.000 1.294 40 N CA -0.049 52.880 53.050 -0.202 0.000 0.891 40 N CB 0.741 39.063 38.487 -0.275 0.000 1.238 40 N HN 0.035 nan 8.380 nan 0.000 0.508 41 L N 1.179 122.327 121.223 -0.125 0.000 2.275 41 L HA 0.019 4.357 4.340 -0.003 0.000 0.215 41 L C 1.518 178.323 176.870 -0.108 0.000 1.119 41 L CA 1.368 56.144 54.840 -0.106 0.000 0.790 41 L CB -0.346 41.655 42.059 -0.097 0.000 0.919 41 L HN 0.097 nan 8.230 nan 0.000 0.443 42 N N -0.682 117.956 118.700 -0.103 0.000 2.364 42 N HA -0.186 4.553 4.740 -0.003 0.000 0.183 42 N C 2.122 177.529 175.510 -0.171 0.000 1.022 42 N CA 1.388 54.360 53.050 -0.131 0.000 0.883 42 N CB -0.866 37.574 38.487 -0.078 0.000 0.965 42 N HN 0.679 nan 8.380 nan 0.000 0.438 43 C N 0.974 120.223 119.300 -0.085 0.000 2.393 43 C HA -0.084 4.375 4.460 -0.003 0.000 0.292 43 C C 2.433 177.351 174.990 -0.119 0.000 1.347 43 C CA 0.081 59.073 59.018 -0.043 0.000 1.810 43 C CB -1.870 25.866 27.740 -0.007 0.000 1.899 43 C HN 0.562 nan 8.230 nan 0.000 0.532 44 I N -0.318 120.155 120.570 -0.162 0.000 2.928 44 I HA 0.033 4.202 4.170 -0.003 0.000 0.266 44 I C 2.436 178.398 176.117 -0.258 0.000 1.234 44 I CA 0.947 62.142 61.300 -0.175 0.000 1.483 44 I CB -0.579 37.337 38.000 -0.141 0.000 1.097 44 I HN 0.201 nan 8.210 nan 0.000 0.455 45 R N 0.075 120.343 120.500 -0.386 0.000 2.310 45 R HA 0.234 4.572 4.340 -0.003 0.000 0.202 45 R C -0.416 175.525 176.300 -0.599 0.000 0.933 45 R CA 0.220 56.017 56.100 -0.506 0.000 1.054 45 R CB -0.276 29.688 30.300 -0.560 0.000 0.985 45 R HN 0.547 nan 8.270 nan 0.000 0.489 46 H N -1.444 117.554 119.070 -0.120 0.000 2.717 46 H HA 0.215 4.770 4.556 -0.002 0.000 0.366 46 H C -0.982 174.255 175.328 -0.151 0.000 1.132 46 H CA -1.176 54.818 56.048 -0.089 0.000 1.180 46 H CB 0.972 30.731 29.762 -0.004 0.000 1.678 46 H HN -0.114 nan 8.280 nan 0.000 0.537 47 Y N 2.588 122.902 120.300 0.023 0.000 2.903 47 Y HA -0.055 4.494 4.550 -0.002 0.000 0.338 47 Y C -1.644 174.314 175.900 0.097 0.000 1.265 47 Y CA -0.628 57.435 58.100 -0.061 0.000 1.532 47 Y CB -0.060 38.285 38.460 -0.193 0.000 1.293 47 Y HN 0.488 nan 8.280 nan 0.000 0.609 48 P HA 0.082 nan 4.420 nan 0.000 0.276 48 P C -0.977 176.528 177.300 0.342 0.000 1.261 48 P CA -0.631 62.623 63.100 0.256 0.000 0.800 48 P CB 0.652 32.482 31.700 0.217 0.000 1.066 49 E N 1.312 121.643 120.200 0.218 0.000 2.708 49 E HA -0.091 4.258 4.350 -0.003 0.000 0.260 49 E C -1.451 175.263 176.600 0.190 0.000 0.937 49 E CA -0.701 55.805 56.400 0.177 0.000 0.953 49 E CB -0.151 29.608 29.700 0.098 0.000 0.915 49 E HN 0.344 nan 8.360 nan 0.000 0.487 50 P HA -0.083 nan 4.420 nan 0.000 0.242 50 P C 0.346 177.572 177.300 -0.124 0.000 1.197 50 P CA 0.932 63.912 63.100 -0.200 0.000 0.765 50 P CB 0.350 31.682 31.700 -0.614 0.000 0.936 51 D N -1.119 119.264 120.400 -0.029 0.000 2.489 51 D HA 0.152 4.790 4.640 -0.003 0.000 0.231 51 D C 0.787 177.097 176.300 0.017 0.000 1.114 51 D CA 0.256 54.242 54.000 -0.024 0.000 0.842 51 D CB -0.141 40.644 40.800 -0.025 0.000 1.133 51 D HN -0.119 nan 8.370 nan 0.000 0.506 52 A N 0.334 123.179 122.820 0.042 0.000 2.624 52 A HA -0.172 4.146 4.320 -0.003 0.000 0.302 52 A C 1.758 179.355 177.584 0.022 0.000 1.504 52 A CA 1.363 53.425 52.037 0.042 0.000 0.804 52 A CB -2.105 16.922 19.000 0.044 0.000 1.020 52 A HN 0.393 nan 8.150 nan 0.000 0.444 53 G N -1.302 107.510 108.800 0.019 0.000 2.422 53 G HA2 -0.095 3.864 3.960 -0.003 0.000 0.218 53 G HA3 -0.095 3.864 3.960 -0.003 0.000 0.218 53 G C 1.365 176.266 174.900 0.003 0.000 1.146 53 G CA 1.840 46.944 45.100 0.007 0.000 0.769 53 G HN 0.677 nan 8.290 nan 0.000 0.547 54 T N 0.872 115.432 114.554 0.010 0.000 2.851 54 T HA -0.045 4.303 4.350 -0.003 0.000 0.262 54 T C 2.230 176.925 174.700 -0.007 0.000 1.043 54 T CA 0.935 63.038 62.100 0.005 0.000 1.140 54 T CB -0.194 68.684 68.868 0.017 0.000 0.872 54 T HN 0.125 nan 8.240 nan 0.000 0.446 55 L N 1.792 123.010 121.223 -0.009 0.000 2.042 55 L HA -0.036 4.303 4.340 -0.003 0.000 0.210 55 L C 2.497 179.335 176.870 -0.054 0.000 1.076 55 L CA 1.782 56.603 54.840 -0.031 0.000 0.749 55 L CB -0.589 41.449 42.059 -0.035 0.000 0.893 55 L HN 0.080 nan 8.230 nan 0.000 0.432 56 R N -0.445 120.031 120.500 -0.041 0.000 2.096 56 R HA -0.203 4.135 4.340 -0.003 0.000 0.240 56 R C 1.471 177.731 176.300 -0.067 0.000 1.139 56 R CA 1.407 57.473 56.100 -0.056 0.000 0.952 56 R CB -0.300 29.988 30.300 -0.019 0.000 0.854 56 R HN 0.607 nan 8.270 nan 0.000 0.436 60 A N 1.030 123.772 122.820 -0.129 0.000 1.892 60 A HA -0.290 4.028 4.320 -0.003 0.000 0.218 60 A C 2.039 179.589 177.584 -0.057 0.000 1.188 60 A CA 2.706 54.695 52.037 -0.078 0.000 0.631 60 A CB -0.442 18.529 19.000 -0.048 0.000 0.822 60 A HN 0.418 nan 8.150 nan 0.000 0.447 61 K N -0.770 119.599 120.400 -0.052 0.000 2.057 61 K HA -0.157 4.161 4.320 -0.003 0.000 0.206 61 K C 2.218 178.795 176.600 -0.040 0.000 1.050 61 K CA 1.527 57.791 56.287 -0.038 0.000 0.935 61 K CB -0.160 32.320 32.500 -0.033 0.000 0.715 61 K HN 0.265 nan 8.250 nan 0.000 0.439 62 R N 0.933 121.402 120.500 -0.051 0.000 2.120 62 R HA -0.025 4.313 4.340 -0.003 0.000 0.234 62 R C 0.755 177.028 176.300 -0.045 0.000 1.123 62 R CA 2.029 58.102 56.100 -0.045 0.000 0.975 62 R CB -0.288 29.983 30.300 -0.049 0.000 0.866 62 R HN 0.397 nan 8.270 nan 0.000 0.446 63 N N -0.741 117.923 118.700 -0.061 0.000 2.280 63 N HA 0.052 4.790 4.740 -0.003 0.000 0.192 63 N C -0.673 174.818 175.510 -0.030 0.000 1.109 63 N CA 0.431 53.448 53.050 -0.056 0.000 0.855 63 N CB 0.731 39.165 38.487 -0.089 0.000 0.974 63 N HN 0.058 nan 8.380 nan 0.000 0.482 64 S N 0.300 115.984 115.700 -0.026 0.000 3.749 64 S HA -0.134 4.335 4.470 -0.003 0.000 0.348 64 S C -0.545 174.049 174.600 -0.009 0.000 1.045 64 S CA 0.091 58.282 58.200 -0.015 0.000 1.051 64 S CB -1.124 62.071 63.200 -0.009 0.000 0.898 64 S HN 0.151 nan 8.310 nan 0.000 0.472 65 V N 1.077 120.984 119.914 -0.012 0.000 3.130 65 V HA 0.472 4.590 4.120 -0.003 0.000 0.310 65 V C -0.083 176.009 176.094 -0.003 0.000 1.158 65 V CA -1.089 61.211 62.300 -0.001 0.000 1.029 65 V CB 2.011 33.840 31.823 0.008 0.000 1.057 65 V HN 0.403 nan 8.190 nan 0.000 0.436 66 D N 1.474 121.878 120.400 0.007 0.000 2.382 66 D HA 0.089 4.727 4.640 -0.003 0.000 0.240 66 D C 1.022 177.327 176.300 0.008 0.000 1.146 66 D CA 0.200 54.205 54.000 0.008 0.000 0.897 66 D CB 0.645 41.455 40.800 0.016 0.000 1.197 66 D HN 0.489 nan 8.370 nan 0.000 0.432 67 N N 1.128 119.830 118.700 0.003 0.000 2.104 67 N HA -0.163 4.576 4.740 -0.003 0.000 0.190 67 N C 0.918 176.438 175.510 0.017 0.000 1.024 67 N CA 0.788 53.839 53.050 0.002 0.000 0.853 67 N CB 0.038 38.524 38.487 -0.001 0.000 1.008 67 N HN 0.322 nan 8.380 nan 0.000 0.424 68 N N 0.894 119.608 118.700 0.023 0.000 2.417 68 N HA -0.127 4.612 4.740 -0.003 0.000 0.187 68 N C 0.927 176.473 175.510 0.060 0.000 1.027 68 N CA 0.716 53.789 53.050 0.037 0.000 0.891 68 N CB -0.215 38.294 38.487 0.037 0.000 0.956 68 N HN 0.245 nan 8.380 nan 0.000 0.442 69 A N -0.534 122.321 122.820 0.057 0.000 2.423 69 A HA 0.367 4.686 4.320 -0.003 0.000 0.246 69 A C 0.402 178.046 177.584 0.099 0.000 1.278 69 A CA -0.200 51.887 52.037 0.082 0.000 0.903 69 A CB 0.205 19.245 19.000 0.066 0.000 0.997 69 A HN 0.108 nan 8.150 nan 0.000 0.510 70 I N 0.070 120.688 120.570 0.081 0.000 2.608 70 I HA 0.441 4.610 4.170 -0.003 0.000 0.295 70 I C -1.366 174.815 176.117 0.106 0.000 1.049 70 I CA -1.010 60.347 61.300 0.095 0.000 1.063 70 I CB 2.467 40.464 38.000 -0.006 0.000 1.248 70 I HN 0.081 nan 8.210 nan 0.000 0.424 71 L N 7.696 129.017 121.223 0.163 0.000 2.446 71 L HA 0.522 4.860 4.340 -0.003 0.000 0.268 71 L C -0.903 176.087 176.870 0.200 0.000 0.975 71 L CA -0.495 54.436 54.840 0.152 0.000 0.848 71 L CB 1.625 43.779 42.059 0.157 0.000 1.225 71 L HN 0.267 nan 8.230 nan 0.000 0.410 72 V N 4.041 124.050 119.914 0.159 0.000 2.637 72 V HA 0.473 4.591 4.120 -0.003 0.000 0.296 72 V C 0.665 176.863 176.094 0.173 0.000 1.046 72 V CA 0.150 62.566 62.300 0.193 0.000 1.066 72 V CB 1.068 32.966 31.823 0.125 0.000 0.968 72 V HN 0.913 nan 8.190 nan 0.000 0.483 73 T N 2.733 117.404 114.554 0.195 0.000 2.901 73 T HA 0.283 4.631 4.350 -0.003 0.000 0.293 73 T C 0.127 174.911 174.700 0.141 0.000 1.084 73 T CA -0.632 61.560 62.100 0.153 0.000 1.008 73 T CB 1.307 70.260 68.868 0.142 0.000 1.170 73 T HN 0.686 nan 8.240 nan 0.000 0.509 74 N N 1.598 120.370 118.700 0.120 0.000 3.127 74 N HA 0.381 5.120 4.740 -0.003 0.000 0.317 74 N C 0.352 175.929 175.510 0.111 0.000 1.242 74 N CA 1.265 54.381 53.050 0.109 0.000 1.203 74 N CB -1.045 37.501 38.487 0.099 0.000 1.462 74 N HN 1.063 nan 8.380 nan 0.000 0.546 75 G N 1.464 110.340 108.800 0.126 0.000 2.699 75 G HA2 -0.177 3.782 3.960 -0.003 0.000 0.686 75 G HA3 -0.177 3.782 3.960 -0.003 0.000 0.686 75 G C -1.938 173.009 174.900 0.079 0.000 1.301 75 G CA -0.424 44.750 45.100 0.124 0.000 0.816 75 G HN 0.229 nan 8.290 nan 0.000 0.595 76 P HA -0.027 nan 4.420 nan 0.000 0.221 76 P C 1.709 178.813 177.300 -0.326 0.000 1.150 76 P CA 1.910 64.920 63.100 -0.150 0.000 0.800 76 P CB 0.046 31.701 31.700 -0.076 0.000 0.787 77 T N 0.543 115.136 114.554 0.065 0.000 2.701 77 T HA -0.064 4.284 4.350 -0.003 0.000 0.263 77 T C 2.094 176.983 174.700 0.316 0.000 1.040 77 T CA 1.710 64.003 62.100 0.322 0.000 1.147 77 T CB -0.961 68.186 68.868 0.464 0.000 0.865 77 T HN 0.040 nan 8.240 nan 0.000 0.426 78 A N 1.829 124.783 122.820 0.223 0.000 1.915 78 A HA -0.149 4.169 4.320 -0.003 0.000 0.220 78 A C 2.639 180.348 177.584 0.209 0.000 1.198 78 A CA 2.454 54.620 52.037 0.214 0.000 0.647 78 A CB -1.335 17.747 19.000 0.136 0.000 0.825 78 A HN 0.557 nan 8.150 nan 0.000 0.456 79 A N -1.338 121.517 122.820 0.059 0.000 1.940 79 A HA 0.001 4.319 4.320 -0.003 0.000 0.219 79 A C 1.924 179.590 177.584 0.136 0.000 1.176 79 A CA 1.766 53.819 52.037 0.027 0.000 0.631 79 A CB -0.741 18.194 19.000 -0.107 0.000 0.814 79 A HN 0.495 nan 8.150 nan 0.000 0.446 80 F N -1.594 118.542 119.950 0.311 0.000 2.113 80 F HA -0.082 4.443 4.527 -0.003 0.000 0.297 80 F C 2.213 178.132 175.800 0.197 0.000 1.103 80 F CA 0.908 59.105 58.000 0.330 0.000 1.248 80 F CB -1.406 37.790 39.000 0.326 0.000 0.999 80 F HN 0.257 nan 8.300 nan 0.000 0.475 81 Y N 0.224 120.739 120.300 0.359 0.000 2.165 81 Y HA -0.282 4.267 4.550 -0.003 0.000 0.286 81 Y C 2.736 178.682 175.900 0.078 0.000 1.155 81 Y CA 2.031 60.275 58.100 0.240 0.000 1.164 81 Y CB -0.857 37.739 38.460 0.227 0.000 0.978 81 Y HN 0.146 nan 8.280 nan 0.000 0.513 82 Q N 0.054 119.991 119.800 0.228 0.000 2.119 82 Q HA -0.159 4.179 4.340 -0.003 0.000 0.201 82 Q C 2.179 178.212 176.000 0.055 0.000 0.972 82 Q CA 1.387 57.235 55.803 0.075 0.000 0.847 82 Q CB -0.203 28.615 28.738 0.132 0.000 0.903 82 Q HN 0.536 nan 8.270 nan 0.000 0.433 83 I N 0.370 121.057 120.570 0.194 0.000 2.179 83 I HA -0.284 3.884 4.170 -0.003 0.000 0.242 83 I C 2.405 178.637 176.117 0.191 0.000 1.088 83 I CA 1.065 62.514 61.300 0.249 0.000 1.357 83 I CB -0.383 37.801 38.000 0.307 0.000 1.051 83 I HN 0.230 nan 8.210 nan 0.000 0.409 84 A N 0.069 122.993 122.820 0.174 0.000 1.908 84 A HA -0.319 3.999 4.320 -0.003 0.000 0.218 84 A C 2.304 179.835 177.584 -0.088 0.000 1.181 84 A CA 2.113 54.180 52.037 0.051 0.000 0.627 84 A CB -0.825 18.103 19.000 -0.120 0.000 0.818 84 A HN 0.570 nan 8.150 nan 0.000 0.445 85 Q N -0.476 118.921 119.800 -0.671 0.000 2.124 85 Q HA -0.085 4.253 4.340 -0.003 0.000 0.202 85 Q C 1.944 177.512 176.000 -0.720 0.000 0.977 85 Q CA 1.496 56.502 55.803 -1.328 0.000 0.850 85 Q CB -0.367 27.376 28.738 -1.658 0.000 0.901 85 Q HN 0.583 nan 8.270 nan 0.000 0.429 86 A N -0.522 122.076 122.820 -0.370 0.000 2.172 86 A HA -0.025 4.294 4.320 -0.003 0.000 0.216 86 A C 0.121 177.410 177.584 -0.491 0.000 1.154 86 A CA 0.547 52.425 52.037 -0.266 0.000 0.701 86 A CB -0.034 18.906 19.000 -0.100 0.000 0.789 86 A HN 0.426 nan 8.150 nan 0.000 0.465 87 F N -0.779 119.178 119.950 0.013 0.000 2.566 87 F HA 0.235 4.760 4.527 -0.003 0.000 0.352 87 F C 1.230 177.082 175.800 0.087 0.000 1.534 87 F CA -0.762 57.304 58.000 0.111 0.000 1.097 87 F CB 0.434 39.602 39.000 0.280 0.000 1.488 87 F HN 0.237 nan 8.300 nan 0.000 0.562 88 R N -0.720 119.887 120.500 0.178 0.000 2.200 88 R HA -0.054 4.285 4.340 -0.003 0.000 0.234 88 R C 1.967 178.317 176.300 0.083 0.000 1.127 88 R CA 1.473 57.700 56.100 0.210 0.000 0.989 88 R CB -0.687 29.725 30.300 0.187 0.000 0.869 88 R HN 0.505 nan 8.270 nan 0.000 0.459 89 G N 0.809 109.646 108.800 0.062 0.000 2.471 89 G HA2 -0.138 3.821 3.960 -0.003 0.000 0.219 89 G HA3 -0.138 3.821 3.960 -0.003 0.000 0.219 89 G C 0.267 175.137 174.900 -0.049 0.000 1.125 89 G CA 0.203 45.322 45.100 0.032 0.000 0.775 89 G HN 0.297 nan 8.290 nan 0.000 0.548 90 S N -0.741 114.825 115.700 -0.224 0.000 2.614 90 S HA 0.460 4.928 4.470 -0.003 0.000 0.265 90 S C 0.244 174.783 174.600 -0.101 0.000 1.303 90 S CA -0.514 57.603 58.200 -0.138 0.000 1.000 90 S CB 1.507 64.766 63.200 0.098 0.000 0.935 90 S HN 0.331 nan 8.310 nan 0.000 0.551 91 R N 0.993 121.523 120.500 0.050 0.000 2.255 91 R HA 0.431 4.769 4.340 -0.003 0.000 0.326 91 R C -1.071 175.335 176.300 0.176 0.000 0.986 91 R CA 0.008 56.152 56.100 0.074 0.000 0.847 91 R CB 0.798 31.114 30.300 0.026 0.000 1.111 91 R HN 0.516 nan 8.270 nan 0.000 0.452 92 S N 4.011 119.823 115.700 0.185 0.000 2.519 92 S HA 0.373 4.841 4.470 -0.003 0.000 0.309 92 S C -1.511 173.152 174.600 0.105 0.000 1.100 92 S CA -0.640 57.737 58.200 0.295 0.000 1.059 92 S CB 1.230 64.686 63.200 0.425 0.000 1.008 92 S HN 0.457 nan 8.310 nan 0.000 0.478 93 L N 6.104 127.421 121.223 0.156 0.000 2.265 93 L HA 0.631 4.969 4.340 -0.003 0.000 0.289 93 L C -1.221 175.740 176.870 0.152 0.000 1.033 93 L CA -0.065 54.802 54.840 0.045 0.000 0.814 93 L CB 0.297 42.336 42.059 -0.033 0.000 1.203 93 L HN 0.584 nan 8.230 nan 0.000 0.423 94 I N 5.492 126.103 120.570 0.070 0.000 2.382 94 I HA 0.493 4.662 4.170 -0.003 0.000 0.286 94 I C 0.285 176.581 176.117 0.298 0.000 1.002 94 I CA -0.858 60.554 61.300 0.186 0.000 1.135 94 I CB 1.726 39.794 38.000 0.113 0.000 1.288 94 I HN 0.737 nan 8.210 nan 0.000 0.448 95 A N 7.898 130.895 122.820 0.295 0.000 2.450 95 A HA 0.648 4.966 4.320 -0.003 0.000 0.255 95 A C -0.248 177.488 177.584 0.253 0.000 1.096 95 A CA 0.000 52.215 52.037 0.297 0.000 0.778 95 A CB 0.058 19.220 19.000 0.271 0.000 1.031 95 A HN 0.755 nan 8.150 nan 0.000 0.494 96 I N 0.238 120.915 120.570 0.179 0.000 2.828 96 I HA 0.729 4.897 4.170 -0.003 0.000 0.302 96 I C -2.694 173.406 176.117 -0.029 0.000 1.101 96 I CA -2.861 58.484 61.300 0.076 0.000 1.031 96 I CB 2.513 40.514 38.000 0.003 0.000 1.231 96 I HN 0.379 nan 8.210 nan 0.000 0.427 97 P HA 0.330 nan 4.420 nan 0.000 0.274 97 P C -0.823 176.470 177.300 -0.010 0.000 1.237 97 P CA -0.081 62.975 63.100 -0.072 0.000 0.793 97 P CB 1.364 32.926 31.700 -0.230 0.000 0.977 98 S N 0.047 115.836 115.700 0.148 0.000 2.615 98 S HA 0.362 4.830 4.470 -0.003 0.000 0.268 98 S C -0.715 174.067 174.600 0.303 0.000 1.146 98 S CA -0.869 57.454 58.200 0.205 0.000 0.818 98 S CB 0.220 63.601 63.200 0.303 0.000 1.111 98 S HN 0.261 nan 8.310 nan 0.000 0.465 99 F N 2.355 122.257 119.950 -0.079 0.000 2.579 99 F HA 0.348 4.873 4.527 -0.003 0.000 0.397 99 F C 1.549 177.060 175.800 -0.482 0.000 1.027 99 F CA -0.079 57.733 58.000 -0.313 0.000 1.217 99 F CB 0.153 38.742 39.000 -0.685 0.000 0.986 99 F HN 0.917 nan 8.300 nan 0.000 0.551 100 A N 5.116 127.528 122.820 -0.679 0.000 2.019 100 A HA -0.133 4.185 4.320 -0.003 0.000 0.219 100 A C 1.976 179.144 177.584 -0.694 0.000 1.164 100 A CA 1.424 53.099 52.037 -0.603 0.000 0.644 100 A CB -0.472 18.205 19.000 -0.537 0.000 0.805 100 A HN 0.772 nan 8.150 nan 0.000 0.449 101 E N -0.465 119.077 120.200 -1.096 0.000 2.204 101 E HA -0.173 4.175 4.350 -0.003 0.000 0.194 101 E C 1.639 177.868 176.600 -0.618 0.000 0.989 101 E CA 0.999 56.954 56.400 -0.741 0.000 0.824 101 E CB -0.525 28.832 29.700 -0.572 0.000 0.756 101 E HN 0.793 nan 8.360 nan 0.000 0.477 102 Y N 1.521 121.463 120.300 -0.598 0.000 2.128 102 Y HA -0.173 4.376 4.550 -0.002 0.000 0.284 102 Y C 2.470 177.861 175.900 -0.847 0.000 1.154 102 Y CA 1.055 58.671 58.100 -0.805 0.000 1.149 102 Y CB -1.006 37.101 38.460 -0.589 0.000 0.976 102 Y HN 0.171 nan 8.280 nan 0.000 0.505 103 E N 0.281 120.250 120.200 -0.385 0.000 2.028 103 E HA -0.205 4.144 4.350 -0.003 0.000 0.191 103 E C 1.594 178.005 176.600 -0.314 0.000 0.988 103 E CA 1.416 57.642 56.400 -0.290 0.000 0.799 103 E CB -0.047 29.603 29.700 -0.083 0.000 0.755 103 E HN 0.378 nan 8.360 nan 0.000 0.447 104 D N 0.591 120.803 120.400 -0.313 0.000 2.133 104 D HA -0.200 4.438 4.640 -0.003 0.000 0.195 104 D C 1.862 177.997 176.300 -0.275 0.000 0.997 104 D CA 1.446 55.312 54.000 -0.224 0.000 0.840 104 D CB -0.465 40.262 40.800 -0.121 0.000 0.947 104 D HN 0.322 nan 8.370 nan 0.000 0.452 105 A N 0.566 123.011 122.820 -0.626 0.000 1.883 105 A HA -0.219 4.099 4.320 -0.003 0.000 0.217 105 A C 2.593 179.970 177.584 -0.345 0.000 1.186 105 A CA 1.589 53.226 52.037 -0.667 0.000 0.624 105 A CB -1.050 17.440 19.000 -0.849 0.000 0.822 105 A HN 0.373 nan 8.150 nan 0.000 0.444 106 C N -0.892 118.074 119.300 -0.557 0.000 2.440 106 C HA 0.054 4.512 4.460 -0.003 0.000 0.278 106 C C 1.873 176.699 174.990 -0.273 0.000 1.295 106 C CA -0.048 58.594 59.018 -0.626 0.000 1.738 106 C CB -1.194 26.170 27.740 -0.628 0.000 1.987 106 C HN 0.481 nan 8.230 nan 0.000 0.492 110 E N 0.812 121.103 120.200 0.151 0.000 2.269 110 E HA -0.249 4.099 4.350 -0.003 0.000 0.223 110 E C -0.250 176.493 176.600 0.238 0.000 1.244 110 E CA 0.752 57.242 56.400 0.149 0.000 0.713 110 E CB -0.974 28.787 29.700 0.101 0.000 1.178 110 E HN 0.624 nan 8.360 nan 0.000 0.370 111 H N 0.185 119.284 119.070 0.048 0.000 2.615 111 H HA 0.174 4.729 4.556 -0.002 0.000 0.363 111 H C 0.562 175.893 175.328 0.005 0.000 1.148 111 H CA -0.321 55.756 56.048 0.049 0.000 1.401 111 H CB 0.884 30.666 29.762 0.033 0.000 1.461 111 H HN 0.209 nan 8.280 nan 0.000 0.588 112 E N 2.075 122.332 120.200 0.095 0.000 2.152 112 E HA 0.215 4.563 4.350 -0.003 0.000 0.285 112 E C -1.224 175.366 176.600 -0.017 0.000 1.043 112 E CA -0.558 55.857 56.400 0.025 0.000 0.839 112 E CB 0.658 30.363 29.700 0.008 0.000 1.069 112 E HN 0.205 nan 8.360 nan 0.000 0.399 113 V N 5.568 125.418 119.914 -0.108 0.000 2.370 113 V HA 0.243 4.362 4.120 -0.003 0.000 0.279 113 V C -0.334 175.469 176.094 -0.485 0.000 1.029 113 V CA -0.774 61.353 62.300 -0.289 0.000 0.870 113 V CB 1.056 32.667 31.823 -0.353 0.000 0.984 113 V HN 0.850 nan 8.190 nan 0.000 0.451 114 C N 5.571 124.595 119.300 -0.460 0.000 2.382 114 C HA 0.723 5.182 4.460 -0.003 0.000 0.327 114 C C -0.133 174.548 174.990 -0.515 0.000 1.250 114 C CA -0.997 57.776 59.018 -0.408 0.000 1.707 114 C CB 0.429 28.068 27.740 -0.169 0.000 2.272 114 C HN 0.666 nan 8.230 nan 0.000 0.506 115 F N 1.124 121.102 119.950 0.046 0.000 2.450 115 F HA 0.641 5.167 4.527 -0.002 0.000 0.328 115 F C -0.153 175.730 175.800 0.137 0.000 1.068 115 F CA -0.691 57.349 58.000 0.067 0.000 1.007 115 F CB 0.754 39.770 39.000 0.027 0.000 1.251 115 F HN 0.591 nan 8.300 nan 0.000 0.492 116 Y N 1.226 121.642 120.300 0.194 0.000 2.376 116 Y HA 0.358 4.907 4.550 -0.003 0.000 0.321 116 Y C -2.938 173.010 175.900 0.080 0.000 1.189 116 Y CA -2.568 55.581 58.100 0.080 0.000 1.069 116 Y CB 1.883 40.346 38.460 0.005 0.000 1.292 116 Y HN 0.285 nan 8.280 nan 0.000 0.430 117 P HA 0.009 nan 4.420 nan 0.000 0.261 117 P C 0.429 177.642 177.300 -0.145 0.000 1.203 117 P CA 0.710 63.626 63.100 -0.308 0.000 0.767 117 P CB 0.865 32.339 31.700 -0.378 0.000 0.785 118 S N 2.045 117.743 115.700 -0.003 0.000 2.507 118 S HA -0.141 4.328 4.470 -0.003 0.000 0.235 118 S C 1.058 175.683 174.600 0.042 0.000 0.988 118 S CA 1.072 59.313 58.200 0.067 0.000 0.944 118 S CB -0.818 62.415 63.200 0.054 0.000 0.762 118 S HN 0.354 nan 8.310 nan 0.000 0.526 119 N N 0.819 119.519 118.700 -0.001 0.000 2.235 119 N HA 0.304 5.042 4.740 -0.003 0.000 0.209 119 N C -0.256 175.265 175.510 0.019 0.000 1.122 119 N CA -0.107 52.965 53.050 0.036 0.000 0.845 119 N CB 0.500 39.045 38.487 0.095 0.000 1.004 119 N HN 0.530 nan 8.380 nan 0.000 0.499 120 E N 0.193 120.380 120.200 -0.023 0.000 2.227 120 E HA 0.106 4.454 4.350 -0.003 0.000 0.268 120 E C -1.073 175.620 176.600 0.155 0.000 0.990 120 E CA -0.750 55.644 56.400 -0.011 0.000 0.856 120 E CB 0.886 30.449 29.700 -0.229 0.000 1.159 120 E HN 0.041 nan 8.360 nan 0.000 0.401 121 D N 2.639 123.156 120.400 0.196 0.000 2.346 121 D HA -0.031 4.608 4.640 -0.003 0.000 0.260 121 D C 0.817 177.316 176.300 0.331 0.000 1.252 121 D CA 0.068 54.197 54.000 0.216 0.000 0.895 121 D CB 0.521 41.407 40.800 0.142 0.000 1.097 121 D HN 0.411 nan 8.370 nan 0.000 0.489 122 I N 3.797 124.556 120.570 0.315 0.000 2.399 122 I HA -0.118 4.050 4.170 -0.003 0.000 0.254 122 I C 2.039 178.211 176.117 0.092 0.000 1.146 122 I CA 1.687 63.094 61.300 0.180 0.000 1.412 122 I CB -0.179 37.950 38.000 0.214 0.000 1.076 122 I HN 0.604 nan 8.210 nan 0.000 0.432 123 G N -0.424 108.472 108.800 0.160 0.000 2.471 123 G HA2 -0.152 3.807 3.960 -0.003 0.000 0.219 123 G HA3 -0.152 3.807 3.960 -0.003 0.000 0.219 123 G C 1.217 176.225 174.900 0.180 0.000 1.125 123 G CA 0.442 45.659 45.100 0.196 0.000 0.775 123 G HN 0.472 nan 8.290 nan 0.000 0.548 124 E N 0.461 120.722 120.200 0.102 0.000 2.451 124 E HA 0.354 4.702 4.350 -0.003 0.000 0.194 124 E C 0.894 177.466 176.600 -0.046 0.000 1.027 124 E CA -0.129 56.319 56.400 0.079 0.000 0.914 124 E CB 0.532 30.306 29.700 0.123 0.000 1.054 124 E HN 0.333 nan 8.360 nan 0.000 0.461 125 A N 1.304 123.902 122.820 -0.370 0.000 2.322 125 A HA 0.173 4.492 4.320 -0.003 0.000 0.269 125 A C -0.063 177.154 177.584 -0.611 0.000 1.094 125 A CA -0.499 51.086 52.037 -0.753 0.000 0.807 125 A CB 0.508 18.530 19.000 -1.631 0.000 1.047 125 A HN -0.090 nan 8.150 nan 0.000 0.487 126 D N 0.731 120.860 120.400 -0.451 0.000 2.338 126 D HA 0.294 4.933 4.640 -0.003 0.000 0.255 126 D C -0.233 175.800 176.300 -0.446 0.000 1.237 126 D CA 0.250 54.075 54.000 -0.291 0.000 0.883 126 D CB -0.190 40.529 40.800 -0.135 0.000 1.087 126 D HN 0.346 nan 8.370 nan 0.000 0.485 127 F N 1.349 121.197 119.950 -0.169 0.000 2.727 127 F HA 0.048 4.573 4.527 -0.003 0.000 0.302 127 F C 2.355 178.092 175.800 -0.105 0.000 1.097 127 F CA -0.309 57.547 58.000 -0.240 0.000 1.330 127 F CB 0.208 38.859 39.000 -0.583 0.000 1.084 127 F HN 0.270 nan 8.300 nan 0.000 0.578 128 S N 0.013 115.764 115.700 0.086 0.000 2.372 128 S HA -0.181 4.288 4.470 -0.003 0.000 0.227 128 S C 0.946 175.569 174.600 0.038 0.000 1.044 128 S CA 1.319 59.563 58.200 0.075 0.000 1.050 128 S CB -0.302 62.925 63.200 0.044 0.000 0.901 128 S HN 0.328 nan 8.310 nan 0.000 0.447 132 F N 1.222 121.087 119.950 -0.143 0.000 2.556 132 F HA 0.465 4.990 4.527 -0.002 0.000 0.314 132 F C -0.356 175.316 175.800 -0.213 0.000 1.106 132 F CA -0.979 56.876 58.000 -0.242 0.000 0.911 132 F CB 2.216 41.178 39.000 -0.063 0.000 1.190 132 F HN -0.093 nan 8.300 nan 0.000 0.448 133 C N 3.978 123.112 119.300 -0.278 0.000 2.340 133 C HA 0.626 5.085 4.460 -0.003 0.000 0.323 133 C C -1.259 173.665 174.990 -0.110 0.000 1.260 133 C CA -0.832 58.107 59.018 -0.132 0.000 1.464 133 C CB -0.666 26.873 27.740 -0.335 0.000 2.156 133 C HN 0.806 nan 8.230 nan 0.000 0.476 134 W N 7.230 128.488 121.300 -0.071 0.000 2.316 134 W HA 0.641 5.299 4.660 -0.002 0.000 0.308 134 W C -0.440 175.965 176.519 -0.190 0.000 1.106 134 W CA -0.733 56.485 57.345 -0.212 0.000 1.262 134 W CB 0.499 29.750 29.460 -0.349 0.000 1.233 134 W HN 0.307 nan 8.180 nan 0.000 0.447 135 L N 3.701 124.903 121.223 -0.035 0.000 2.354 135 L HA 0.549 4.887 4.340 -0.003 0.000 0.264 135 L C -0.561 176.282 176.870 -0.045 0.000 1.008 135 L CA -1.475 53.376 54.840 0.018 0.000 0.819 135 L CB 1.738 43.850 42.059 0.089 0.000 1.339 135 L HN 0.468 nan 8.230 nan 0.000 0.420 136 C N 3.104 122.449 119.300 0.074 0.000 2.397 136 C HA 0.809 5.267 4.460 -0.003 0.000 0.325 136 C C -0.766 174.283 174.990 0.099 0.000 1.201 136 C CA -0.530 58.563 59.018 0.125 0.000 1.377 136 C CB 0.199 28.120 27.740 0.301 0.000 2.038 136 C HN 0.986 nan 8.230 nan 0.000 0.457 137 N N 4.720 123.455 118.700 0.058 0.000 2.369 137 N HA 0.682 5.420 4.740 -0.003 0.000 0.287 137 N C -3.302 172.222 175.510 0.022 0.000 1.067 137 N CA -0.998 52.072 53.050 0.034 0.000 0.888 137 N CB 2.007 40.502 38.487 0.013 0.000 1.616 137 N HN 0.281 nan 8.380 nan 0.000 0.482 138 P HA 0.149 nan 4.420 nan 0.000 0.272 138 P C -0.931 176.356 177.300 -0.022 0.000 1.230 138 P CA -0.284 62.784 63.100 -0.053 0.000 0.788 138 P CB 0.504 32.104 31.700 -0.167 0.000 0.949 139 N N 1.517 120.200 118.700 -0.030 0.000 2.499 139 N HA 0.115 4.854 4.740 -0.003 0.000 0.281 139 N C -0.427 175.114 175.510 0.051 0.000 1.098 139 N CA -0.375 52.697 53.050 0.036 0.000 0.979 139 N CB 0.074 38.586 38.487 0.042 0.000 1.121 139 N HN 0.269 nan 8.380 nan 0.000 0.466 140 N N 3.401 122.135 118.700 0.057 0.000 2.422 140 N HA 0.384 5.122 4.740 -0.003 0.000 0.266 140 N C -2.251 173.170 175.510 -0.148 0.000 1.007 140 N CA -1.994 51.028 53.050 -0.048 0.000 0.941 140 N CB 1.518 39.905 38.487 -0.166 0.000 1.115 140 N HN 0.415 nan 8.380 nan 0.000 0.492 141 P HA 0.198 nan 4.420 nan 0.000 0.272 141 P C 0.211 177.468 177.300 -0.071 0.000 1.276 141 P CA 0.103 63.015 63.100 -0.315 0.000 0.871 141 P CB 0.766 32.025 31.700 -0.735 0.000 1.313 142 D N 1.066 121.365 120.400 -0.169 0.000 2.158 142 D HA -0.100 4.539 4.640 -0.003 0.000 0.197 142 D C 1.814 178.049 176.300 -0.108 0.000 0.995 142 D CA 2.291 56.175 54.000 -0.194 0.000 0.846 142 D CB -0.693 39.986 40.800 -0.202 0.000 0.941 142 D HN 0.234 nan 8.370 nan 0.000 0.456 143 G N 0.409 109.127 108.800 -0.136 0.000 2.162 143 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.260 143 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.260 143 G C 0.493 175.298 174.900 -0.158 0.000 0.976 143 G CA 0.336 45.256 45.100 -0.301 0.000 0.655 143 G HN 0.366 nan 8.290 nan 0.000 0.533 144 R N 0.431 120.881 120.500 -0.082 0.000 2.537 144 R HA 0.219 4.558 4.340 -0.003 0.000 0.281 144 R C -0.355 175.924 176.300 -0.035 0.000 0.988 144 R CA 0.041 56.122 56.100 -0.031 0.000 1.077 144 R CB 0.158 30.458 30.300 -0.000 0.000 0.932 144 R HN 0.450 nan 8.270 nan 0.000 0.409 145 L N 6.678 127.884 121.223 -0.027 0.000 2.349 145 L HA 0.329 4.668 4.340 -0.003 0.000 0.278 145 L C -1.410 175.455 176.870 -0.008 0.000 0.996 145 L CA -0.885 53.938 54.840 -0.027 0.000 0.825 145 L CB 1.497 43.529 42.059 -0.045 0.000 1.243 145 L HN 0.424 nan 8.230 nan 0.000 0.412 146 L N 4.427 125.649 121.223 -0.002 0.000 2.312 146 L HA 0.405 4.743 4.340 -0.003 0.000 0.281 146 L C 0.643 177.505 176.870 -0.013 0.000 1.070 146 L CA -0.083 54.757 54.840 0.000 0.000 0.805 146 L CB 1.179 43.240 42.059 0.003 0.000 1.174 146 L HN 0.592 nan 8.230 nan 0.000 0.434 147 Q N 2.300 122.091 119.800 -0.015 0.000 2.392 147 Q HA 0.059 4.398 4.340 -0.003 0.000 0.262 147 Q C 1.145 177.126 176.000 -0.032 0.000 1.003 147 Q CA 0.082 55.873 55.803 -0.021 0.000 0.888 147 Q CB 0.887 29.614 28.738 -0.018 0.000 1.260 147 Q HN 0.477 nan 8.270 nan 0.000 0.435 148 R N 1.143 121.624 120.500 -0.031 0.000 2.080 148 R HA -0.191 4.148 4.340 -0.003 0.000 0.236 148 R C 1.925 178.193 176.300 -0.054 0.000 1.137 148 R CA 2.354 58.430 56.100 -0.040 0.000 0.943 148 R CB -0.344 29.939 30.300 -0.028 0.000 0.846 148 R HN 0.858 nan 8.270 nan 0.000 0.431 149 T N -1.759 112.768 114.554 -0.045 0.000 2.833 149 T HA -0.163 4.186 4.350 -0.003 0.000 0.269 149 T C 1.704 176.366 174.700 -0.064 0.000 1.054 149 T CA 1.512 63.581 62.100 -0.052 0.000 1.135 149 T CB -0.190 68.655 68.868 -0.039 0.000 0.869 149 T HN 0.419 nan 8.240 nan 0.000 0.466 150 E N 1.115 121.282 120.200 -0.056 0.000 2.150 150 E HA 0.025 4.374 4.350 -0.003 0.000 0.193 150 E C 1.980 178.516 176.600 -0.106 0.000 0.985 150 E CA 0.853 57.217 56.400 -0.059 0.000 0.814 150 E CB -0.570 29.112 29.700 -0.029 0.000 0.752 150 E HN 0.685 nan 8.360 nan 0.000 0.466 151 I N 0.159 120.653 120.570 -0.126 0.000 2.252 151 I HA -0.235 3.933 4.170 -0.003 0.000 0.245 151 I C 2.083 178.034 176.117 -0.276 0.000 1.102 151 I CA 0.778 61.950 61.300 -0.213 0.000 1.385 151 I CB -0.182 37.714 38.000 -0.172 0.000 1.064 151 I HN 0.175 nan 8.210 nan 0.000 0.414 152 L N 0.433 121.544 121.223 -0.188 0.000 2.131 152 L HA -0.190 4.149 4.340 -0.003 0.000 0.210 152 L C 2.712 179.473 176.870 -0.181 0.000 1.092 152 L CA 1.184 55.919 54.840 -0.176 0.000 0.759 152 L CB -0.562 41.428 42.059 -0.114 0.000 0.903 152 L HN 0.251 nan 8.230 nan 0.000 0.435 153 R N 0.591 120.995 120.500 -0.159 0.000 2.115 153 R HA -0.120 4.218 4.340 -0.003 0.000 0.230 153 R C 2.198 178.386 176.300 -0.187 0.000 1.111 153 R CA 1.102 57.118 56.100 -0.141 0.000 0.976 153 R CB -0.172 30.072 30.300 -0.092 0.000 0.870 153 R HN 0.290 nan 8.270 nan 0.000 0.445 154 L N 0.398 121.459 121.223 -0.270 0.000 1.994 154 L HA -0.186 4.152 4.340 -0.003 0.000 0.208 154 L C 2.269 178.822 176.870 -0.528 0.000 1.071 154 L CA 0.771 55.364 54.840 -0.411 0.000 0.745 154 L CB -0.561 41.068 42.059 -0.715 0.000 0.892 154 L HN 0.235 nan 8.230 nan 0.000 0.431 155 L N 0.146 120.992 121.223 -0.628 0.000 2.021 155 L HA -0.284 4.055 4.340 -0.003 0.000 0.215 155 L C 2.158 178.920 176.870 -0.181 0.000 1.074 155 L CA 2.100 56.710 54.840 -0.383 0.000 0.760 155 L CB -1.681 40.206 42.059 -0.286 0.000 0.889 155 L HN 0.413 nan 8.230 nan 0.000 0.433 156 N N -0.824 117.765 118.700 -0.184 0.000 2.216 156 N HA -0.139 4.599 4.740 -0.003 0.000 0.183 156 N C 1.131 176.541 175.510 -0.168 0.000 1.017 156 N CA 0.894 53.859 53.050 -0.142 0.000 0.861 156 N CB 0.031 38.442 38.487 -0.127 0.000 0.986 156 N HN 0.331 nan 8.380 nan 0.000 0.428 157 D N -0.316 119.933 120.400 -0.251 0.000 2.323 157 D HA -0.012 4.627 4.640 -0.003 0.000 0.209 157 D C -0.139 175.779 176.300 -0.636 0.000 0.973 157 D CA 1.046 54.782 54.000 -0.441 0.000 0.874 157 D CB 0.078 40.541 40.800 -0.562 0.000 0.930 157 D HN 0.423 nan 8.370 nan 0.000 0.521 158 H N -1.208 117.815 119.070 -0.079 0.000 2.379 158 H HA 0.223 4.777 4.556 -0.003 0.000 0.229 158 H C -1.826 173.489 175.328 -0.021 0.000 1.423 158 H CA -1.370 54.648 56.048 -0.050 0.000 1.375 158 H CB 1.268 30.962 29.762 -0.113 0.000 1.592 158 H HN -0.080 nan 8.280 nan 0.000 0.507 159 P HA -0.164 nan 4.420 nan 0.000 0.218 159 P C 0.649 177.936 177.300 -0.021 0.000 1.146 159 P CA 1.200 64.299 63.100 -0.003 0.000 0.813 159 P CB 0.446 32.132 31.700 -0.024 0.000 0.778 160 D N -1.999 118.390 120.400 -0.018 0.000 2.339 160 D HA 0.035 4.673 4.640 -0.003 0.000 0.217 160 D C 0.104 176.320 176.300 -0.140 0.000 1.050 160 D CA 0.684 54.647 54.000 -0.062 0.000 0.856 160 D CB -0.200 40.583 40.800 -0.030 0.000 0.922 160 D HN 0.119 nan 8.370 nan 0.000 0.518 161 T N 0.132 114.593 114.554 -0.156 0.000 2.758 161 T HA 0.272 4.621 4.350 -0.003 0.000 0.285 161 T C 0.128 174.554 174.700 -0.455 0.000 0.981 161 T CA -0.579 61.298 62.100 -0.370 0.000 0.965 161 T CB 1.797 70.363 68.868 -0.503 0.000 0.927 161 T HN -0.111 nan 8.240 nan 0.000 0.448 162 T N 3.063 117.254 114.554 -0.604 0.000 2.780 162 T HA 0.496 4.844 4.350 -0.003 0.000 0.294 162 T C -0.497 173.889 174.700 -0.524 0.000 0.949 162 T CA -0.620 61.178 62.100 -0.503 0.000 1.074 162 T CB -0.336 68.222 68.868 -0.517 0.000 0.910 162 T HN 0.359 nan 8.240 nan 0.000 0.501 163 F N 4.632 124.404 119.950 -0.297 0.000 2.375 163 F HA 0.384 4.909 4.527 -0.003 0.000 0.362 163 F C 0.397 176.005 175.800 -0.319 0.000 1.129 163 F CA -0.878 56.963 58.000 -0.266 0.000 1.154 163 F CB 1.024 39.891 39.000 -0.223 0.000 1.205 163 F HN 0.279 nan 8.300 nan 0.000 0.513 164 V N 5.996 125.709 119.914 -0.335 0.000 2.387 164 V HA 0.087 4.206 4.120 -0.003 0.000 0.260 164 V C 0.179 176.122 176.094 -0.253 0.000 1.054 164 V CA -0.386 61.657 62.300 -0.428 0.000 0.967 164 V CB 0.848 32.080 31.823 -0.984 0.000 1.036 164 V HN 0.582 nan 8.190 nan 0.000 0.481 165 L N 4.561 125.697 121.223 -0.146 0.000 2.262 165 L HA 0.430 4.769 4.340 -0.003 0.000 0.288 165 L C 0.050 176.864 176.870 -0.093 0.000 1.035 165 L CA -0.431 54.346 54.840 -0.104 0.000 0.820 165 L CB 1.240 43.242 42.059 -0.094 0.000 1.204 165 L HN 0.614 nan 8.230 nan 0.000 0.424 166 D N 4.083 124.450 120.400 -0.056 0.000 2.339 166 D HA 0.034 4.673 4.640 -0.003 0.000 0.256 166 D C 0.333 176.570 176.300 -0.105 0.000 1.214 166 D CA 0.112 54.146 54.000 0.057 0.000 0.877 166 D CB 1.158 42.094 40.800 0.226 0.000 1.111 166 D HN 0.444 nan 8.370 nan 0.000 0.478 167 Q N 2.371 121.982 119.800 -0.314 0.000 2.220 167 Q HA 0.080 4.418 4.340 -0.003 0.000 0.205 167 Q C 1.470 177.180 176.000 -0.483 0.000 0.865 167 Q CA -0.071 55.421 55.803 -0.518 0.000 0.960 167 Q CB 0.467 28.487 28.738 -1.198 0.000 1.097 167 Q HN 0.428 nan 8.270 nan 0.000 0.493 168 S N 0.271 115.679 115.700 -0.488 0.000 2.380 168 S HA -0.164 4.304 4.470 -0.003 0.000 0.229 168 S C 0.698 174.741 174.600 -0.929 0.000 1.043 168 S CA 1.469 59.197 58.200 -0.787 0.000 1.038 168 S CB -0.098 62.302 63.200 -1.333 0.000 0.872 168 S HN 0.489 nan 8.310 nan 0.000 0.456 169 Y N -0.605 119.415 120.300 -0.466 0.000 2.681 169 Y HA 0.416 4.964 4.550 -0.003 0.000 0.267 169 Y C 1.461 177.210 175.900 -0.251 0.000 1.166 169 Y CA -0.700 57.004 58.100 -0.660 0.000 1.209 169 Y CB -0.331 37.770 38.460 -0.598 0.000 1.161 169 Y HN -0.013 nan 8.280 nan 0.000 0.534 170 V N -0.346 119.530 119.914 -0.064 0.000 2.453 170 V HA -0.287 3.831 4.120 -0.003 0.000 0.252 170 V C 1.766 177.937 176.094 0.129 0.000 1.068 170 V CA 2.540 64.854 62.300 0.024 0.000 1.070 170 V CB -0.177 31.649 31.823 0.005 0.000 0.664 170 V HN 0.449 nan 8.190 nan 0.000 0.461 171 S N -0.633 115.204 115.700 0.229 0.000 2.593 171 S HA 0.166 4.634 4.470 -0.003 0.000 0.217 171 S C 0.912 175.778 174.600 0.444 0.000 0.966 171 S CA 0.014 58.392 58.200 0.297 0.000 0.914 171 S CB -0.117 63.240 63.200 0.262 0.000 0.776 171 S HN 0.609 nan 8.310 nan 0.000 0.523 172 F N 2.013 122.012 119.950 0.081 0.000 2.664 172 F HA 0.362 4.887 4.527 -0.003 0.000 0.301 172 F C 1.130 176.896 175.800 -0.058 0.000 1.126 172 F CA -0.473 57.551 58.000 0.041 0.000 1.373 172 F CB -0.597 38.439 39.000 0.059 0.000 1.042 172 F HN 0.004 nan 8.300 nan 0.000 0.535 173 T N -2.050 112.593 114.554 0.148 0.000 2.883 173 T HA 0.345 4.693 4.350 -0.003 0.000 0.296 173 T C 0.533 175.255 174.700 0.037 0.000 1.117 173 T CA -0.195 61.933 62.100 0.047 0.000 1.006 173 T CB 2.015 70.894 68.868 0.018 0.000 1.191 173 T HN -0.118 nan 8.240 nan 0.000 0.508 174 T N 1.177 115.738 114.554 0.011 0.000 3.040 174 T HA 0.326 4.674 4.350 -0.003 0.000 0.266 174 T C 0.102 174.806 174.700 0.006 0.000 1.005 174 T CA -0.078 62.028 62.100 0.009 0.000 0.906 174 T CB 0.004 68.871 68.868 -0.001 0.000 1.082 174 T HN 0.529 nan 8.240 nan 0.000 0.531 175 E N 2.017 122.219 120.200 0.003 0.000 2.371 175 E HA 0.253 4.601 4.350 -0.003 0.000 0.257 175 E C -0.114 176.489 176.600 0.005 0.000 1.134 175 E CA -0.165 56.234 56.400 -0.002 0.000 0.919 175 E CB 0.607 30.301 29.700 -0.010 0.000 1.025 175 E HN 0.387 nan 8.360 nan 0.000 0.438 176 E N 0.551 120.752 120.200 0.001 0.000 2.373 176 E HA 0.248 4.597 4.350 -0.003 0.000 0.267 176 E C -0.492 176.111 176.600 0.004 0.000 1.032 176 E CA -0.398 56.004 56.400 0.004 0.000 0.889 176 E CB 0.876 30.575 29.700 -0.001 0.000 0.984 176 E HN 0.322 nan 8.360 nan 0.000 0.425 177 V N 0.108 120.030 119.914 0.014 0.000 2.919 177 V HA 0.423 4.541 4.120 -0.003 0.000 0.316 177 V C 0.221 176.322 176.094 0.012 0.000 1.077 177 V CA -1.234 61.074 62.300 0.014 0.000 0.977 177 V CB 1.372 33.215 31.823 0.034 0.000 1.039 177 V HN 0.485 nan 8.190 nan 0.000 0.441 178 I N 3.455 124.024 120.570 -0.000 0.000 2.752 178 I HA 0.293 4.462 4.170 -0.003 0.000 0.287 178 I C 0.712 176.862 176.117 0.055 0.000 1.188 178 I CA 0.553 61.854 61.300 0.002 0.000 1.427 178 I CB 0.247 38.230 38.000 -0.028 0.000 1.365 178 I HN 0.929 nan 8.210 nan 0.000 0.585 179 R N 5.739 126.281 120.500 0.070 0.000 2.869 179 R HA 0.498 4.837 4.340 -0.003 0.000 0.263 179 R C -2.489 173.884 176.300 0.122 0.000 1.066 179 R CA -1.651 54.527 56.100 0.130 0.000 0.960 179 R CB -0.087 30.267 30.300 0.089 0.000 1.221 179 R HN 0.103 nan 8.270 nan 0.000 0.474 180 P HA -0.196 nan 4.420 nan 0.000 0.215 180 P C 1.240 178.573 177.300 0.055 0.000 1.157 180 P CA 2.346 65.506 63.100 0.099 0.000 0.874 180 P CB -0.120 31.593 31.700 0.022 0.000 0.790 181 A N -0.319 122.520 122.820 0.032 0.000 2.131 181 A HA -0.207 4.111 4.320 -0.003 0.000 0.220 181 A C 1.758 179.349 177.584 0.012 0.000 1.158 181 A CA 1.682 53.729 52.037 0.017 0.000 0.665 181 A CB -1.308 17.698 19.000 0.009 0.000 0.795 181 A HN 0.126 nan 8.150 nan 0.000 0.460 182 D N 0.227 120.636 120.400 0.015 0.000 2.350 182 D HA -0.114 4.524 4.640 -0.003 0.000 0.216 182 D C 1.807 178.099 176.300 -0.012 0.000 0.968 182 D CA 1.209 55.207 54.000 -0.004 0.000 0.894 182 D CB -0.317 40.477 40.800 -0.010 0.000 0.909 182 D HN 0.818 nan 8.370 nan 0.000 0.520 183 I N -1.280 119.291 120.570 0.001 0.000 2.454 183 I HA -0.120 4.048 4.170 -0.003 0.000 0.254 183 I C 0.362 176.474 176.117 -0.008 0.000 1.156 183 I CA 0.509 61.804 61.300 -0.007 0.000 1.433 183 I CB -0.421 37.584 38.000 0.009 0.000 1.082 183 I HN -0.277 nan 8.210 nan 0.000 0.432 184 K N 2.806 123.204 120.400 -0.003 0.000 2.453 184 K HA 0.215 4.534 4.320 -0.003 0.000 0.280 184 K C 1.045 177.638 176.600 -0.011 0.000 1.045 184 K CA 0.757 57.042 56.287 -0.004 0.000 1.059 184 K CB 0.119 32.618 32.500 -0.002 0.000 0.901 184 K HN 0.552 nan 8.250 nan 0.000 0.475 185 G N 2.737 111.532 108.800 -0.009 0.000 2.143 185 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.248 185 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.248 185 G C -0.284 174.603 174.900 -0.021 0.000 0.991 185 G CA 0.469 45.561 45.100 -0.014 0.000 0.689 185 G HN 0.690 nan 8.290 nan 0.000 0.522 186 R N -2.108 118.378 120.500 -0.023 0.000 2.774 186 R HA 0.828 5.166 4.340 -0.003 0.000 0.272 186 R C 0.110 176.393 176.300 -0.029 0.000 1.000 186 R CA -0.843 55.237 56.100 -0.032 0.000 0.906 186 R CB 1.146 31.416 30.300 -0.050 0.000 1.227 186 R HN 0.043 nan 8.270 nan 0.000 0.468 187 K N 0.221 120.601 120.400 -0.032 0.000 2.440 187 K HA 0.093 4.411 4.320 -0.003 0.000 0.207 187 K C 0.217 176.772 176.600 -0.074 0.000 1.112 187 K CA 0.446 56.718 56.287 -0.025 0.000 1.036 187 K CB 0.529 33.031 32.500 0.004 0.000 0.935 187 K HN 0.700 nan 8.250 nan 0.000 0.564 188 N N 0.785 119.435 118.700 -0.083 0.000 2.238 188 N HA 0.035 4.773 4.740 -0.003 0.000 0.222 188 N C -0.583 174.866 175.510 -0.100 0.000 1.133 188 N CA -0.229 52.756 53.050 -0.108 0.000 0.854 188 N CB 0.291 38.755 38.487 -0.038 0.000 1.041 188 N HN 0.137 nan 8.380 nan 0.000 0.510 189 L N 1.152 122.293 121.223 -0.137 0.000 2.287 189 L HA 0.539 4.877 4.340 -0.003 0.000 0.287 189 L C -0.947 175.788 176.870 -0.225 0.000 1.022 189 L CA -0.549 54.210 54.840 -0.136 0.000 0.814 189 L CB 1.590 43.592 42.059 -0.095 0.000 1.217 189 L HN -0.190 nan 8.230 nan 0.000 0.420 193 Y N 1.690 121.699 120.300 -0.485 0.000 2.457 193 Y HA 0.763 5.311 4.550 -0.003 0.000 0.333 193 Y C 0.659 176.292 175.900 -0.445 0.000 1.119 193 Y CA -0.248 57.470 58.100 -0.637 0.000 1.143 193 Y CB 2.217 39.921 38.460 -1.260 0.000 1.230 193 Y HN 0.595 nan 8.280 nan 0.000 0.469 194 S N 1.308 116.906 115.700 -0.170 0.000 2.521 194 S HA 0.438 4.907 4.470 -0.003 0.000 0.295 194 S C -0.396 174.202 174.600 -0.003 0.000 1.098 194 S CA -0.548 57.643 58.200 -0.015 0.000 0.999 194 S CB 0.390 63.631 63.200 0.069 0.000 1.034 194 S HN 0.582 nan 8.310 nan 0.000 0.483 195 F N 1.959 122.048 119.950 0.232 0.000 2.746 195 F HA 0.175 4.700 4.527 -0.003 0.000 0.297 195 F C 2.357 178.313 175.800 0.260 0.000 1.113 195 F CA 0.025 58.246 58.000 0.367 0.000 1.367 195 F CB 0.249 39.411 39.000 0.270 0.000 1.111 195 F HN 0.499 nan 8.300 nan 0.000 0.590 196 S N -0.888 114.935 115.700 0.206 0.000 2.368 196 S HA -0.144 4.324 4.470 -0.003 0.000 0.224 196 S C 1.690 176.239 174.600 -0.085 0.000 1.029 196 S CA 1.226 59.407 58.200 -0.031 0.000 0.988 196 S CB -0.323 62.665 63.200 -0.353 0.000 0.838 196 S HN 0.456 nan 8.310 nan 0.000 0.462 197 H N 0.595 119.735 119.070 0.117 0.000 2.355 197 H HA 0.325 4.879 4.556 -0.003 0.000 0.312 197 H C 2.525 178.099 175.328 0.410 0.000 1.051 197 H CA 1.004 57.179 56.048 0.211 0.000 1.389 197 H CB -0.614 29.098 29.762 -0.084 0.000 1.455 197 H HN 0.427 nan 8.280 nan 0.000 0.575 198 A N 0.858 123.858 122.820 0.299 0.000 2.015 198 A HA -0.133 4.186 4.320 -0.003 0.000 0.219 198 A C 1.124 178.689 177.584 -0.031 0.000 1.163 198 A CA 1.232 53.346 52.037 0.129 0.000 0.646 198 A CB -0.571 18.235 19.000 -0.324 0.000 0.806 198 A HN 0.378 nan 8.150 nan 0.000 0.448 199 Y N -1.731 118.815 120.300 0.410 0.000 2.481 199 Y HA 0.423 4.971 4.550 -0.003 0.000 0.247 199 Y C 1.619 177.688 175.900 0.281 0.000 1.151 199 Y CA -0.412 57.911 58.100 0.371 0.000 1.238 199 Y CB -0.071 38.545 38.460 0.260 0.000 1.179 199 Y HN 0.351 nan 8.280 nan 0.000 0.524 200 G N 2.004 110.990 108.800 0.310 0.000 2.147 200 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.244 200 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.244 200 G C 0.267 175.247 174.900 0.134 0.000 1.005 200 G CA 0.532 45.724 45.100 0.154 0.000 0.713 200 G HN 0.602 nan 8.290 nan 0.000 0.515 201 I N -2.971 117.701 120.570 0.170 0.000 3.064 201 I HA 0.368 4.537 4.170 -0.003 0.000 0.340 201 I C -0.904 175.269 176.117 0.092 0.000 1.405 201 I CA -2.053 59.324 61.300 0.129 0.000 0.912 201 I CB 0.928 39.019 38.000 0.151 0.000 1.993 201 I HN -0.084 nan 8.210 nan 0.000 0.547 202 P HA -0.065 nan 4.420 nan 0.000 0.225 202 P C 1.559 178.878 177.300 0.031 0.000 1.148 202 P CA 1.401 64.504 63.100 0.005 0.000 0.779 202 P CB 0.191 31.869 31.700 -0.037 0.000 0.780 203 G N -0.089 108.732 108.800 0.034 0.000 2.484 203 G HA2 -0.131 3.828 3.960 -0.003 0.000 0.218 203 G HA3 -0.131 3.828 3.960 -0.003 0.000 0.218 203 G C 1.369 176.289 174.900 0.032 0.000 1.130 203 G CA 0.085 45.203 45.100 0.030 0.000 0.784 203 G HN 0.142 nan 8.290 nan 0.000 0.543 204 L N 0.040 121.287 121.223 0.041 0.000 2.313 204 L HA 0.224 4.562 4.340 -0.003 0.000 0.214 204 L C 0.882 177.779 176.870 0.045 0.000 1.119 204 L CA 0.296 55.156 54.840 0.034 0.000 0.809 204 L CB -0.545 41.532 42.059 0.029 0.000 0.933 204 L HN 0.243 nan 8.230 nan 0.000 0.449 205 R N 0.323 120.862 120.500 0.065 0.000 2.873 205 R HA -0.173 4.165 4.340 -0.003 0.000 0.281 205 R C -0.498 175.860 176.300 0.098 0.000 0.933 205 R CA 0.341 56.491 56.100 0.082 0.000 0.712 205 R CB -2.499 27.843 30.300 0.071 0.000 1.780 205 R HN 0.182 nan 8.270 nan 0.000 0.488 206 I N -0.008 120.647 120.570 0.142 0.000 2.571 206 I HA 0.716 4.885 4.170 -0.003 0.000 0.289 206 I C 0.238 176.576 176.117 0.367 0.000 1.115 206 I CA 0.062 61.472 61.300 0.183 0.000 1.045 206 I CB 2.045 40.064 38.000 0.032 0.000 1.238 206 I HN 0.521 nan 8.210 nan 0.000 0.424 207 G N 6.340 115.345 108.800 0.341 0.000 2.870 207 G HA2 0.751 4.709 3.960 -0.003 0.000 0.299 207 G HA3 0.751 4.709 3.960 -0.003 0.000 0.299 207 G C -2.057 173.098 174.900 0.426 0.000 1.324 207 G CA -0.487 44.825 45.100 0.353 0.000 0.808 207 G HN 0.693 nan 8.290 nan 0.000 0.535 208 Y N -2.172 118.260 120.300 0.220 0.000 2.641 208 Y HA 0.753 5.301 4.550 -0.003 0.000 0.333 208 Y C -1.423 174.585 175.900 0.181 0.000 1.174 208 Y CA -1.548 56.666 58.100 0.189 0.000 1.057 208 Y CB 0.930 39.510 38.460 0.201 0.000 1.322 208 Y HN 0.519 nan 8.280 nan 0.000 0.457 209 I N 2.899 123.677 120.570 0.347 0.000 2.412 209 I HA 0.576 4.744 4.170 -0.003 0.000 0.296 209 I C -0.863 175.459 176.117 0.341 0.000 0.987 209 I CA -1.227 60.234 61.300 0.268 0.000 1.180 209 I CB 1.856 39.998 38.000 0.237 0.000 1.340 209 I HN 0.512 nan 8.210 nan 0.000 0.455 210 V N 5.558 125.650 119.914 0.298 0.000 2.417 210 V HA 0.892 5.011 4.120 -0.003 0.000 0.291 210 V C -0.017 176.164 176.094 0.144 0.000 1.024 210 V CA -0.387 62.060 62.300 0.244 0.000 0.861 210 V CB 1.196 33.180 31.823 0.269 0.000 0.985 210 V HN 0.874 nan 8.190 nan 0.000 0.436 211 A N 3.264 126.164 122.820 0.133 0.000 2.612 211 A HA 0.842 5.161 4.320 -0.003 0.000 0.293 211 A C -0.230 177.420 177.584 0.109 0.000 1.075 211 A CA -0.089 51.998 52.037 0.082 0.000 0.680 211 A CB 0.878 19.992 19.000 0.190 0.000 1.279 211 A HN 1.095 nan 8.150 nan 0.000 0.411 212 N N 0.154 118.901 118.700 0.079 0.000 2.415 212 N HA 0.313 5.051 4.740 -0.003 0.000 0.248 212 N C 0.936 176.540 175.510 0.157 0.000 1.271 212 N CA 0.588 53.694 53.050 0.095 0.000 0.913 212 N CB -0.083 38.442 38.487 0.064 0.000 1.129 212 N HN 0.937 nan 8.380 nan 0.000 0.444 213 K N -0.764 119.706 120.400 0.118 0.000 2.057 213 K HA -0.136 4.183 4.320 -0.003 0.000 0.206 213 K C 0.569 177.250 176.600 0.134 0.000 1.050 213 K CA 1.627 57.984 56.287 0.117 0.000 0.935 213 K CB -0.030 32.514 32.500 0.074 0.000 0.715 213 K HN 0.532 nan 8.250 nan 0.000 0.439 214 D N 0.857 121.337 120.400 0.134 0.000 2.133 214 D HA -0.154 4.484 4.640 -0.003 0.000 0.192 214 D C 0.751 177.178 176.300 0.212 0.000 1.001 214 D CA 0.922 55.008 54.000 0.144 0.000 0.844 214 D CB -0.387 40.494 40.800 0.135 0.000 0.944 214 D HN 0.171 nan 8.370 nan 0.000 0.447 218 R N 1.277 121.729 120.500 -0.080 0.000 2.091 218 R HA -0.045 4.294 4.340 -0.003 0.000 0.238 218 R C 1.983 178.197 176.300 -0.143 0.000 1.136 218 R CA 1.935 57.916 56.100 -0.198 0.000 0.959 218 R CB -0.428 29.659 30.300 -0.355 0.000 0.856 218 R HN 0.160 nan 8.270 nan 0.000 0.437 219 V N -0.369 119.500 119.914 -0.075 0.000 2.719 219 V HA 0.066 4.184 4.120 -0.003 0.000 0.252 219 V C 1.834 177.988 176.094 0.100 0.000 1.065 219 V CA 1.705 64.045 62.300 0.067 0.000 1.086 219 V CB -0.229 31.660 31.823 0.111 0.000 0.700 219 V HN 0.361 nan 8.190 nan 0.000 0.467 220 A N 0.553 123.392 122.820 0.033 0.000 2.019 220 A HA 0.079 4.397 4.320 -0.003 0.000 0.219 220 A C 2.426 179.967 177.584 -0.070 0.000 1.164 220 A CA 1.752 53.793 52.037 0.006 0.000 0.644 220 A CB -0.999 17.999 19.000 -0.003 0.000 0.805 220 A HN 1.103 nan 8.150 nan 0.000 0.449 221 A N -1.969 120.748 122.820 -0.171 0.000 2.225 221 A HA 0.121 4.440 4.320 -0.003 0.000 0.215 221 A C 1.155 178.369 177.584 -0.617 0.000 1.164 221 A CA 1.078 52.865 52.037 -0.416 0.000 0.710 221 A CB -0.603 18.051 19.000 -0.577 0.000 0.780 221 A HN 0.505 nan 8.150 nan 0.000 0.473 222 F N -0.970 118.948 119.950 -0.054 0.000 2.772 222 F HA 0.248 4.773 4.527 -0.003 0.000 0.316 222 F C 0.769 176.559 175.800 -0.017 0.000 1.114 222 F CA -0.448 57.529 58.000 -0.038 0.000 1.191 222 F CB 0.177 39.144 39.000 -0.054 0.000 1.065 222 F HN -0.125 nan 8.300 nan 0.000 0.534 223 S N 1.050 116.806 115.700 0.094 0.000 2.549 223 S HA 0.329 4.797 4.470 -0.003 0.000 0.283 223 S C 0.544 175.158 174.600 0.024 0.000 1.320 223 S CA -0.172 58.065 58.200 0.062 0.000 1.058 223 S CB 0.535 63.750 63.200 0.025 0.000 0.882 223 S HN 0.356 nan 8.310 nan 0.000 0.498 224 T N 1.111 115.684 114.554 0.032 0.000 2.888 224 T HA 0.663 5.012 4.350 -0.003 0.000 0.284 224 T C -2.977 171.687 174.700 -0.060 0.000 1.017 224 T CA -2.250 59.850 62.100 -0.000 0.000 1.022 224 T CB 1.054 69.956 68.868 0.057 0.000 1.013 224 T HN 0.259 nan 8.240 nan 0.000 0.465 225 P HA 0.162 nan 4.420 nan 0.000 0.275 225 P C 0.077 177.286 177.300 -0.152 0.000 1.228 225 P CA -0.112 62.713 63.100 -0.459 0.000 0.786 225 P CB 0.054 31.102 31.700 -1.087 0.000 0.927 226 W N -0.273 121.077 121.300 0.084 0.000 4.849 226 W HA -0.211 4.447 4.660 -0.003 0.000 0.358 226 W C 0.769 177.340 176.519 0.087 0.000 1.331 226 W CA 0.289 57.700 57.345 0.110 0.000 0.844 226 W CB -2.620 26.949 29.460 0.183 0.000 2.434 226 W HN 0.532 nan 8.180 nan 0.000 1.458 227 A N -0.566 122.377 122.820 0.206 0.000 2.119 227 A HA 0.267 4.585 4.320 -0.003 0.000 0.216 227 A C 0.898 178.564 177.584 0.138 0.000 1.152 227 A CA 1.157 53.289 52.037 0.157 0.000 0.708 227 A CB 0.218 19.286 19.000 0.114 0.000 0.805 227 A HN 0.067 nan 8.150 nan 0.000 0.460 228 V N 3.087 123.085 119.914 0.141 0.000 2.334 228 V HA 0.160 4.278 4.120 -0.003 0.000 0.281 228 V C -0.132 176.028 176.094 0.109 0.000 1.016 228 V CA -1.217 61.148 62.300 0.110 0.000 0.832 228 V CB 0.981 32.861 31.823 0.094 0.000 0.999 228 V HN 0.663 nan 8.190 nan 0.000 0.439 229 N N 4.424 123.171 118.700 0.077 0.000 2.444 229 N HA 0.181 4.920 4.740 -0.003 0.000 0.255 229 N C 1.196 176.728 175.510 0.036 0.000 1.255 229 N CA 0.206 53.288 53.050 0.053 0.000 0.933 229 N CB 1.983 40.484 38.487 0.024 0.000 1.143 229 N HN 0.543 nan 8.380 nan 0.000 0.453 230 A N 2.107 124.940 122.820 0.021 0.000 1.908 230 A HA -0.141 4.178 4.320 -0.003 0.000 0.218 230 A C 2.402 179.988 177.584 0.002 0.000 1.181 230 A CA 1.101 53.150 52.037 0.019 0.000 0.627 230 A CB -0.724 18.276 19.000 -0.000 0.000 0.818 230 A HN 0.713 nan 8.150 nan 0.000 0.445 231 L N -0.962 120.252 121.223 -0.015 0.000 2.056 231 L HA -0.164 4.174 4.340 -0.003 0.000 0.207 231 L C 3.119 179.976 176.870 -0.022 0.000 1.078 231 L CA 0.962 55.789 54.840 -0.020 0.000 0.749 231 L CB -0.523 41.518 42.059 -0.029 0.000 0.901 231 L HN 0.440 nan 8.230 nan 0.000 0.433 232 A N 0.393 123.198 122.820 -0.025 0.000 1.908 232 A HA -0.216 4.102 4.320 -0.003 0.000 0.218 232 A C 2.215 179.735 177.584 -0.107 0.000 1.181 232 A CA 1.664 53.667 52.037 -0.056 0.000 0.627 232 A CB -0.723 18.260 19.000 -0.028 0.000 0.818 232 A HN 0.359 nan 8.150 nan 0.000 0.445 233 I N -0.823 119.712 120.570 -0.059 0.000 2.163 233 I HA -0.261 3.908 4.170 -0.003 0.000 0.243 233 I C 2.611 178.699 176.117 -0.049 0.000 1.085 233 I CA 1.843 63.106 61.300 -0.062 0.000 1.347 233 I CB -0.356 37.644 38.000 -0.001 0.000 1.044 233 I HN 0.334 nan 8.210 nan 0.000 0.408 234 E N 1.287 121.488 120.200 0.003 0.000 2.085 234 E HA -0.211 4.138 4.350 -0.003 0.000 0.194 234 E C 2.102 178.752 176.600 0.084 0.000 0.994 234 E CA 1.783 58.228 56.400 0.076 0.000 0.801 234 E CB -0.246 29.502 29.700 0.080 0.000 0.743 234 E HN 0.438 nan 8.360 nan 0.000 0.453 235 A N 0.705 123.527 122.820 0.003 0.000 1.877 235 A HA -0.062 4.256 4.320 -0.003 0.000 0.216 235 A C 2.444 179.933 177.584 -0.158 0.000 1.186 235 A CA 2.334 54.353 52.037 -0.030 0.000 0.620 235 A CB -1.093 17.869 19.000 -0.064 0.000 0.822 235 A HN 0.361 nan 8.150 nan 0.000 0.443 236 A N -0.204 122.408 122.820 -0.346 0.000 1.851 236 A HA -0.201 4.117 4.320 -0.003 0.000 0.216 236 A C 2.097 179.533 177.584 -0.247 0.000 1.195 236 A CA 1.999 53.668 52.037 -0.613 0.000 0.622 236 A CB -0.612 17.826 19.000 -0.937 0.000 0.831 236 A HN 0.522 nan 8.150 nan 0.000 0.444 237 K N -1.664 118.663 120.400 -0.122 0.000 2.077 237 K HA -0.228 4.091 4.320 -0.003 0.000 0.213 237 K C 1.783 178.398 176.600 0.025 0.000 1.051 237 K CA 2.027 58.303 56.287 -0.018 0.000 0.929 237 K CB -0.400 32.125 32.500 0.042 0.000 0.715 237 K HN 0.550 nan 8.250 nan 0.000 0.451 238 F N 1.194 121.065 119.950 -0.130 0.000 2.186 238 F HA -0.118 4.407 4.527 -0.003 0.000 0.299 238 F C 1.857 177.659 175.800 0.002 0.000 1.090 238 F CA 1.068 58.993 58.000 -0.125 0.000 1.307 238 F CB 0.037 38.817 39.000 -0.368 0.000 1.019 238 F HN -0.070 nan 8.300 nan 0.000 0.489 239 I N 0.180 120.611 120.570 -0.233 0.000 2.226 239 I HA -0.342 3.826 4.170 -0.003 0.000 0.245 239 I C 2.250 178.249 176.117 -0.196 0.000 1.100 239 I CA 1.280 62.257 61.300 -0.539 0.000 1.374 239 I CB -0.586 36.914 38.000 -0.834 0.000 1.057 239 I HN 0.170 nan 8.210 nan 0.000 0.413 240 L N 0.361 121.524 121.223 -0.100 0.000 2.191 240 L HA -0.195 4.143 4.340 -0.003 0.000 0.212 240 L C 2.480 179.305 176.870 -0.073 0.000 1.103 240 L CA 1.305 56.120 54.840 -0.040 0.000 0.769 240 L CB -0.385 41.665 42.059 -0.015 0.000 0.908 240 L HN 0.391 nan 8.230 nan 0.000 0.438 241 I N -1.787 118.704 120.570 -0.132 0.000 3.228 241 I HA -0.105 4.064 4.170 -0.003 0.000 0.279 241 I C 0.696 176.512 176.117 -0.502 0.000 1.221 241 I CA 0.631 61.759 61.300 -0.287 0.000 1.458 241 I CB 0.102 37.916 38.000 -0.310 0.000 1.105 241 I HN 0.269 nan 8.210 nan 0.000 0.445 242 H N 2.420 121.362 119.070 -0.214 0.000 2.412 242 H HA 0.302 4.856 4.556 -0.003 0.000 0.239 242 H C -1.840 173.522 175.328 0.056 0.000 1.388 242 H CA -1.528 54.427 56.048 -0.154 0.000 1.148 242 H CB 0.175 29.712 29.762 -0.375 0.000 1.637 242 H HN 0.337 nan 8.280 nan 0.000 0.542 243 P HA -0.200 nan 4.420 nan 0.000 0.215 243 P C 1.662 179.030 177.300 0.115 0.000 1.153 243 P CA 1.267 64.451 63.100 0.140 0.000 0.853 243 P CB 0.377 32.116 31.700 0.066 0.000 0.788 244 A N 0.694 123.539 122.820 0.041 0.000 1.852 244 A HA -0.305 4.014 4.320 -0.003 0.000 0.217 244 A C 2.517 180.089 177.584 -0.021 0.000 1.215 244 A CA 2.567 54.607 52.037 0.005 0.000 0.641 244 A CB -1.932 17.053 19.000 -0.024 0.000 0.838 244 A HN 0.195 nan 8.150 nan 0.000 0.450 245 Q N -2.135 117.603 119.800 -0.103 0.000 2.268 245 Q HA -0.188 4.150 4.340 -0.003 0.000 0.210 245 Q C 0.547 176.281 176.000 -0.445 0.000 0.988 245 Q CA 1.751 57.350 55.803 -0.340 0.000 0.883 245 Q CB -0.120 28.276 28.738 -0.570 0.000 0.911 245 Q HN 0.699 nan 8.270 nan 0.000 0.430 246 F N -1.018 119.004 119.950 0.119 0.000 2.698 246 F HA 0.221 4.746 4.527 -0.003 0.000 0.304 246 F C -0.014 175.944 175.800 0.263 0.000 1.108 246 F CA -0.250 57.888 58.000 0.230 0.000 1.263 246 F CB 0.834 39.963 39.000 0.214 0.000 1.013 246 F HN -0.293 nan 8.300 nan 0.000 0.532 247 T N 2.815 117.516 114.554 0.245 0.000 2.779 247 T HA 0.211 4.559 4.350 -0.003 0.000 0.296 247 T C 0.134 174.866 174.700 0.053 0.000 0.938 247 T CA -0.133 62.059 62.100 0.153 0.000 1.119 247 T CB 0.692 69.608 68.868 0.080 0.000 0.891 247 T HN 0.082 nan 8.240 nan 0.000 0.526 248 L N 6.590 127.783 121.223 -0.050 0.000 2.410 248 L HA 0.262 4.600 4.340 -0.003 0.000 0.273 248 L C -1.586 175.082 176.870 -0.336 0.000 1.152 248 L CA -1.800 52.818 54.840 -0.370 0.000 0.855 248 L CB 0.824 42.570 42.059 -0.521 0.000 1.129 248 L HN 0.441 nan 8.230 nan 0.000 0.463 249 P HA 0.060 nan 4.420 nan 0.000 0.231 249 P C 0.531 177.679 177.300 -0.254 0.000 1.811 249 P CA -0.174 62.770 63.100 -0.261 0.000 1.051 249 P CB 0.337 31.918 31.700 -0.200 0.000 1.951 250 I N 1.888 122.354 120.570 -0.173 0.000 2.439 250 I HA -0.119 4.049 4.170 -0.003 0.000 0.251 250 I C 2.135 178.251 176.117 -0.001 0.000 1.139 250 I CA 1.261 62.517 61.300 -0.073 0.000 1.438 250 I CB -0.155 37.816 38.000 -0.049 0.000 1.085 250 I HN -0.029 nan 8.210 nan 0.000 0.427 251 R N 0.767 121.259 120.500 -0.014 0.000 2.073 251 R HA -0.214 4.125 4.340 -0.003 0.000 0.234 251 R C 2.154 178.477 176.300 0.037 0.000 1.134 251 R CA 1.992 58.097 56.100 0.008 0.000 0.952 251 R CB -0.353 29.948 30.300 0.001 0.000 0.850 251 R HN 0.430 nan 8.270 nan 0.000 0.433 252 K N -0.703 119.720 120.400 0.037 0.000 2.217 252 K HA -0.162 4.156 4.320 -0.003 0.000 0.202 252 K C 1.695 178.396 176.600 0.169 0.000 1.051 252 K CA 1.041 57.373 56.287 0.074 0.000 0.952 252 K CB -0.491 32.039 32.500 0.050 0.000 0.736 252 K HN 0.166 nan 8.250 nan 0.000 0.453 253 W N 2.904 124.158 121.300 -0.077 0.000 2.379 253 W HA -0.126 4.532 4.660 -0.003 0.000 0.307 253 W C 2.025 178.552 176.519 0.014 0.000 1.200 253 W CA 2.092 59.414 57.345 -0.039 0.000 1.297 253 W CB -0.525 28.836 29.460 -0.164 0.000 1.140 253 W HN 0.520 nan 8.180 nan 0.000 0.507 254 Q N 0.104 119.975 119.800 0.117 0.000 2.096 254 Q HA -0.150 4.188 4.340 -0.003 0.000 0.197 254 Q C 2.222 178.244 176.000 0.037 0.000 0.964 254 Q CA 1.544 57.344 55.803 -0.006 0.000 0.838 254 Q CB -1.117 27.590 28.738 -0.052 0.000 0.906 254 Q HN 0.362 nan 8.270 nan 0.000 0.444 255 R N 0.998 121.533 120.500 0.058 0.000 2.103 255 R HA -0.166 4.172 4.340 -0.003 0.000 0.242 255 R C 1.477 177.833 176.300 0.092 0.000 1.142 255 R CA 1.889 58.024 56.100 0.058 0.000 0.960 255 R CB -0.493 29.838 30.300 0.051 0.000 0.858 255 R HN 0.220 nan 8.270 nan 0.000 0.439 256 N N 0.185 118.970 118.700 0.143 0.000 2.223 256 N HA -0.135 4.603 4.740 -0.003 0.000 0.185 256 N C 1.823 177.467 175.510 0.224 0.000 1.016 256 N CA 1.994 55.153 53.050 0.181 0.000 0.863 256 N CB -0.392 38.236 38.487 0.236 0.000 0.983 256 N HN 0.570 nan 8.380 nan 0.000 0.429 257 T N -1.346 113.330 114.554 0.203 0.000 2.985 257 T HA 0.039 4.387 4.350 -0.003 0.000 0.266 257 T C 1.992 176.759 174.700 0.111 0.000 1.076 257 T CA 0.636 62.880 62.100 0.240 0.000 1.135 257 T CB -0.338 68.613 68.868 0.139 0.000 0.890 257 T HN -0.122 nan 8.240 nan 0.000 0.480 258 V N 2.380 122.322 119.914 0.047 0.000 2.261 258 V HA -0.137 3.981 4.120 -0.003 0.000 0.246 258 V C 2.614 178.727 176.094 0.032 0.000 1.047 258 V CA 2.267 64.564 62.300 -0.005 0.000 1.015 258 V CB -0.712 31.103 31.823 -0.013 0.000 0.642 258 V HN 0.489 nan 8.190 nan 0.000 0.446 259 D N -0.451 120.001 120.400 0.086 0.000 2.190 259 D HA -0.198 4.440 4.640 -0.003 0.000 0.200 259 D C 1.859 178.281 176.300 0.203 0.000 0.992 259 D CA 1.275 55.345 54.000 0.116 0.000 0.854 259 D CB -0.313 40.560 40.800 0.121 0.000 0.936 259 D HN 0.422 nan 8.370 nan 0.000 0.462 260 F N 1.900 121.874 119.950 0.039 0.000 2.098 260 F HA -0.053 4.472 4.527 -0.003 0.000 0.294 260 F C 2.182 177.971 175.800 -0.018 0.000 1.107 260 F CA 0.696 58.739 58.000 0.071 0.000 1.234 260 F CB -0.578 38.524 39.000 0.170 0.000 1.002 260 F HN -0.087 nan 8.300 nan 0.000 0.472 261 I N -1.135 119.321 120.570 -0.190 0.000 2.394 261 I HA -0.175 3.993 4.170 -0.003 0.000 0.251 261 I C 2.403 178.409 176.117 -0.185 0.000 1.136 261 I CA 1.678 62.736 61.300 -0.403 0.000 1.425 261 I CB -1.964 35.628 38.000 -0.680 0.000 1.079 261 I HN 0.262 nan 8.210 nan 0.000 0.425 262 T N 1.097 115.601 114.554 -0.083 0.000 2.708 262 T HA -0.134 4.214 4.350 -0.003 0.000 0.266 262 T C 2.134 176.826 174.700 -0.014 0.000 1.037 262 T CA 1.711 63.783 62.100 -0.047 0.000 1.146 262 T CB -0.472 68.384 68.868 -0.019 0.000 0.865 262 T HN 0.431 nan 8.240 nan 0.000 0.435 263 A N 0.977 123.821 122.820 0.040 0.000 1.972 263 A HA 0.135 4.453 4.320 -0.003 0.000 0.219 263 A C 2.361 179.975 177.584 0.050 0.000 1.169 263 A CA 1.414 53.494 52.037 0.071 0.000 0.635 263 A CB -0.862 18.224 19.000 0.143 0.000 0.810 263 A HN 0.496 nan 8.150 nan 0.000 0.446 264 L N 0.249 121.471 121.223 -0.001 0.000 2.109 264 L HA -0.062 4.277 4.340 -0.003 0.000 0.207 264 L C 1.796 178.640 176.870 -0.044 0.000 1.086 264 L CA 1.532 56.352 54.840 -0.034 0.000 0.760 264 L CB -0.938 41.024 42.059 -0.163 0.000 0.910 264 L HN 0.327 nan 8.230 nan 0.000 0.437 265 N N -0.328 118.329 118.700 -0.071 0.000 2.364 265 N HA -0.123 4.615 4.740 -0.003 0.000 0.183 265 N C 1.724 177.214 175.510 -0.033 0.000 1.022 265 N CA 0.635 53.650 53.050 -0.059 0.000 0.883 265 N CB -0.076 38.365 38.487 -0.077 0.000 0.965 265 N HN 0.390 nan 8.380 nan 0.000 0.438 266 R N -0.111 120.379 120.500 -0.018 0.000 2.189 266 R HA 0.012 4.351 4.340 -0.003 0.000 0.218 266 R C 0.075 176.372 176.300 -0.005 0.000 1.074 266 R CA 0.098 56.193 56.100 -0.008 0.000 0.991 266 R CB -0.287 30.015 30.300 0.004 0.000 0.883 266 R HN 0.069 nan 8.270 nan 0.000 0.457 267 L N 2.669 123.891 121.223 -0.001 0.000 2.499 267 L HA -0.031 4.308 4.340 -0.003 0.000 0.273 267 L C -0.062 176.801 176.870 -0.011 0.000 1.195 267 L CA 0.583 55.422 54.840 -0.002 0.000 0.882 267 L CB 0.122 42.184 42.059 0.005 0.000 1.133 267 L HN -0.072 nan 8.230 nan 0.000 0.483 268 D N 2.957 123.348 120.400 -0.014 0.000 2.339 268 D HA 0.455 5.094 4.640 -0.003 0.000 0.256 268 D C 1.050 177.337 176.300 -0.022 0.000 1.214 268 D CA 0.994 54.983 54.000 -0.020 0.000 0.877 268 D CB 1.189 41.976 40.800 -0.022 0.000 1.111 268 D HN 0.745 nan 8.370 nan 0.000 0.478 269 G N 1.165 109.952 108.800 -0.022 0.000 2.184 269 G HA2 -0.134 3.824 3.960 -0.003 0.000 0.206 269 G HA3 -0.134 3.824 3.960 -0.003 0.000 0.206 269 G C -0.002 174.892 174.900 -0.010 0.000 0.995 269 G CA 0.087 45.175 45.100 -0.020 0.000 0.651 269 G HN 0.773 nan 8.290 nan 0.000 0.511 270 V N -2.703 117.204 119.914 -0.012 0.000 2.733 270 V HA 0.860 4.979 4.120 -0.003 0.000 0.306 270 V C -0.698 175.382 176.094 -0.024 0.000 1.084 270 V CA -1.307 60.984 62.300 -0.014 0.000 0.905 270 V CB 1.933 33.760 31.823 0.005 0.000 1.010 270 V HN 0.239 nan 8.190 nan 0.000 0.424 271 E N 2.797 122.979 120.200 -0.030 0.000 2.171 271 E HA 0.603 4.951 4.350 -0.003 0.000 0.271 271 E C -1.239 175.358 176.600 -0.005 0.000 0.916 271 E CA -0.928 55.455 56.400 -0.029 0.000 0.774 271 E CB 2.894 32.576 29.700 -0.031 0.000 1.128 271 E HN 0.630 nan 8.360 nan 0.000 0.403 272 V N 3.877 123.769 119.914 -0.037 0.000 2.368 272 V HA -0.011 4.107 4.120 -0.003 0.000 0.266 272 V C 0.345 176.442 176.094 0.006 0.000 1.045 272 V CA -0.460 61.823 62.300 -0.028 0.000 0.899 272 V CB 0.430 32.120 31.823 -0.221 0.000 1.006 272 V HN 0.632 nan 8.190 nan 0.000 0.470 273 H N 7.542 126.629 119.070 0.030 0.000 3.145 273 H HA 0.089 4.644 4.556 -0.003 0.000 0.288 273 H C -2.242 173.067 175.328 -0.031 0.000 0.969 273 H CA -1.419 54.645 56.048 0.027 0.000 1.444 273 H CB 0.954 30.769 29.762 0.088 0.000 1.500 273 H HN 0.422 nan 8.280 nan 0.000 0.552 274 P HA -0.078 nan 4.420 nan 0.000 0.264 274 P C -0.587 176.760 177.300 0.078 0.000 1.179 274 P CA 0.435 63.493 63.100 -0.070 0.000 0.763 274 P CB 0.605 32.221 31.700 -0.140 0.000 0.806 275 S N 0.894 116.585 115.700 -0.015 0.000 2.651 275 S HA 0.668 5.137 4.470 -0.003 0.000 0.279 275 S C 0.626 175.165 174.600 -0.103 0.000 1.148 275 S CA -0.213 57.966 58.200 -0.034 0.000 0.837 275 S CB 1.535 64.710 63.200 -0.041 0.000 1.138 275 S HN 0.399 nan 8.310 nan 0.000 0.478 276 G N -0.139 108.576 108.800 -0.141 0.000 3.337 276 G HA2 0.453 4.411 3.960 -0.003 0.000 0.246 276 G HA3 0.453 4.411 3.960 -0.003 0.000 0.246 276 G C 0.244 175.030 174.900 -0.191 0.000 1.131 276 G CA 0.496 45.514 45.100 -0.136 0.000 0.773 276 G HN 0.924 nan 8.290 nan 0.000 0.544 277 T N -1.755 112.626 114.554 -0.288 0.000 2.645 277 T HA 0.380 4.728 4.350 -0.003 0.000 0.300 277 T C 1.299 175.737 174.700 -0.436 0.000 1.210 277 T CA 0.585 62.454 62.100 -0.385 0.000 1.034 277 T CB 0.925 69.455 68.868 -0.564 0.000 1.537 277 T HN 0.026 nan 8.240 nan 0.000 0.492 278 T N 0.455 114.653 114.554 -0.593 0.000 3.169 278 T HA 0.369 4.717 4.350 -0.003 0.000 0.250 278 T C 0.222 174.728 174.700 -0.324 0.000 1.111 278 T CA -0.243 61.438 62.100 -0.698 0.000 1.010 278 T CB -0.999 66.781 68.868 -1.814 0.000 0.984 278 T HN 0.462 nan 8.240 nan 0.000 0.537 279 F N 0.560 120.408 119.950 -0.171 0.000 2.611 279 F HA 0.862 5.388 4.527 -0.002 0.000 0.324 279 F C -1.161 174.621 175.800 -0.030 0.000 1.061 279 F CA -2.881 55.013 58.000 -0.177 0.000 0.954 279 F CB 1.177 40.063 39.000 -0.190 0.000 1.301 279 F HN 0.056 nan 8.300 nan 0.000 0.482 280 F N -1.053 118.988 119.950 0.152 0.000 2.741 280 F HA 0.688 5.213 4.527 -0.002 0.000 0.311 280 F C -2.110 173.720 175.800 0.049 0.000 1.149 280 F CA -1.850 56.170 58.000 0.034 0.000 0.930 280 F CB 1.015 39.987 39.000 -0.048 0.000 1.312 280 F HN 0.577 nan 8.300 nan 0.000 0.450 281 L N 2.996 124.369 121.223 0.250 0.000 2.349 281 L HA 0.571 4.909 4.340 -0.003 0.000 0.275 281 L C -0.442 176.656 176.870 0.379 0.000 1.115 281 L CA -0.945 54.029 54.840 0.223 0.000 0.820 281 L CB 1.212 43.353 42.059 0.136 0.000 1.135 281 L HN 0.670 nan 8.230 nan 0.000 0.445 282 L N 2.244 123.642 121.223 0.291 0.000 2.342 282 L HA 0.698 5.037 4.340 -0.003 0.000 0.271 282 L C -0.612 176.318 176.870 0.100 0.000 1.008 282 L CA -0.582 54.387 54.840 0.216 0.000 0.818 282 L CB 1.675 43.856 42.059 0.204 0.000 1.296 282 L HN 0.541 nan 8.230 nan 0.000 0.427 283 R N 2.975 123.467 120.500 -0.014 0.000 2.637 283 R HA 0.658 4.996 4.340 -0.003 0.000 0.291 283 R C -1.501 174.715 176.300 -0.141 0.000 0.963 283 R CA -0.875 55.085 56.100 -0.232 0.000 0.901 283 R CB 1.363 31.424 30.300 -0.398 0.000 1.160 283 R HN 0.711 nan 8.270 nan 0.000 0.457 284 L N 4.719 125.850 121.223 -0.154 0.000 2.275 284 L HA 0.265 4.604 4.340 -0.003 0.000 0.288 284 L C 1.118 177.943 176.870 -0.075 0.000 1.046 284 L CA 0.123 54.925 54.840 -0.062 0.000 0.805 284 L CB 1.642 43.696 42.059 -0.009 0.000 1.193 284 L HN 0.775 nan 8.230 nan 0.000 0.426 285 K N 1.863 122.236 120.400 -0.045 0.000 2.057 285 K HA -0.049 4.269 4.320 -0.003 0.000 0.206 285 K C 0.698 177.279 176.600 -0.030 0.000 1.050 285 K CA 1.154 57.414 56.287 -0.044 0.000 0.935 285 K CB 0.315 32.794 32.500 -0.036 0.000 0.715 285 K HN 0.334 nan 8.250 nan 0.000 0.439 286 K N 0.001 120.394 120.400 -0.012 0.000 2.376 286 K HA 0.289 4.607 4.320 -0.003 0.000 0.257 286 K C -0.285 176.337 176.600 0.036 0.000 0.939 286 K CA 0.241 56.525 56.287 -0.005 0.000 0.809 286 K CB 1.653 34.136 32.500 -0.029 0.000 1.121 286 K HN 0.278 nan 8.250 nan 0.000 0.425 287 G N 1.649 110.471 108.800 0.037 0.000 2.482 287 G HA2 -0.192 3.767 3.960 -0.003 0.000 0.214 287 G HA3 -0.192 3.767 3.960 -0.003 0.000 0.214 287 G C -1.051 173.893 174.900 0.073 0.000 1.271 287 G CA -0.412 44.737 45.100 0.082 0.000 0.944 287 G HN 0.622 nan 8.290 nan 0.000 0.568 288 T N -0.042 114.574 114.554 0.102 0.000 2.912 288 T HA 0.682 5.031 4.350 -0.003 0.000 0.299 288 T C 1.263 175.967 174.700 0.006 0.000 1.052 288 T CA 0.697 62.827 62.100 0.050 0.000 0.996 288 T CB 1.559 70.462 68.868 0.057 0.000 1.070 288 T HN 1.801 nan 8.240 nan 0.000 0.465 289 A N 2.304 125.124 122.820 0.000 0.000 1.902 289 A HA 0.147 4.466 4.320 -0.003 0.000 0.217 289 A C 2.426 180.001 177.584 -0.015 0.000 1.181 289 A CA 2.036 54.065 52.037 -0.014 0.000 0.623 289 A CB -0.920 18.103 19.000 0.038 0.000 0.818 289 A HN 0.945 nan 8.150 nan 0.000 0.443 290 A N -0.156 122.672 122.820 0.014 0.000 1.902 290 A HA -0.186 4.132 4.320 -0.003 0.000 0.217 290 A C 1.908 179.507 177.584 0.024 0.000 1.181 290 A CA 1.790 53.841 52.037 0.023 0.000 0.623 290 A CB -0.538 18.482 19.000 0.032 0.000 0.818 290 A HN 0.632 nan 8.150 nan 0.000 0.443 291 E N -0.802 119.418 120.200 0.033 0.000 2.031 291 E HA -0.184 4.165 4.350 -0.003 0.000 0.193 291 E C 1.947 178.538 176.600 -0.016 0.000 0.994 291 E CA 1.302 57.748 56.400 0.077 0.000 0.800 291 E CB -0.265 29.537 29.700 0.170 0.000 0.752 291 E HN 0.490 nan 8.360 nan 0.000 0.447 292 L N 1.587 122.648 121.223 -0.269 0.000 2.131 292 L HA -0.154 4.184 4.340 -0.003 0.000 0.210 292 L C 2.071 178.803 176.870 -0.229 0.000 1.092 292 L CA 1.809 56.270 54.840 -0.633 0.000 0.759 292 L CB -0.259 41.296 42.059 -0.840 0.000 0.903 292 L HN -0.068 nan 8.230 nan 0.000 0.435 293 K N -0.178 120.168 120.400 -0.090 0.000 2.025 293 K HA -0.271 4.048 4.320 -0.003 0.000 0.207 293 K C 2.303 178.940 176.600 0.060 0.000 1.049 293 K CA 1.799 58.090 56.287 0.006 0.000 0.933 293 K CB -0.134 32.382 32.500 0.027 0.000 0.714 293 K HN 0.329 nan 8.250 nan 0.000 0.438 294 K N -0.162 120.280 120.400 0.070 0.000 2.063 294 K HA -0.199 4.120 4.320 -0.003 0.000 0.208 294 K C 1.024 177.707 176.600 0.138 0.000 1.048 294 K CA 1.107 57.450 56.287 0.094 0.000 0.928 294 K CB -0.332 32.223 32.500 0.092 0.000 0.713 294 K HN 0.209 nan 8.250 nan 0.000 0.442 298 E N 0.619 120.850 120.200 0.052 0.000 2.000 298 E HA -0.234 4.115 4.350 -0.003 0.000 0.199 298 E C 0.966 177.529 176.600 -0.061 0.000 1.011 298 E CA 1.968 58.365 56.400 -0.006 0.000 0.836 298 E CB -0.164 29.521 29.700 -0.026 0.000 0.778 298 E HN 0.482 nan 8.360 nan 0.000 0.462 299 E N -1.201 118.903 120.200 -0.160 0.000 2.526 299 E HA -0.084 4.264 4.350 -0.003 0.000 0.198 299 E C 0.075 176.471 176.600 -0.340 0.000 1.091 299 E CA 0.473 56.677 56.400 -0.327 0.000 0.880 299 E CB 0.262 29.572 29.700 -0.650 0.000 0.873 299 E HN 0.303 nan 8.360 nan 0.000 0.527 300 Y N -1.413 118.851 120.300 -0.060 0.000 2.730 300 Y HA 0.102 4.652 4.550 -0.001 0.000 0.298 300 Y C 0.268 176.208 175.900 0.066 0.000 0.948 300 Y CA -0.364 57.748 58.100 0.020 0.000 1.127 300 Y CB 0.487 38.989 38.460 0.069 0.000 1.437 300 Y HN -0.124 nan 8.280 nan 0.000 0.589 304 I N 1.075 121.782 120.570 0.229 0.000 2.957 304 I HA 0.621 4.789 4.170 -0.003 0.000 0.310 304 I C -0.422 175.776 176.117 0.135 0.000 1.063 304 I CA -1.094 60.329 61.300 0.205 0.000 1.033 304 I CB 1.761 39.875 38.000 0.190 0.000 1.230 304 I HN 0.764 nan 8.210 nan 0.000 0.447 305 R N 2.933 123.502 120.500 0.114 0.000 2.205 305 R HA 0.218 4.556 4.340 -0.003 0.000 0.342 305 R C -0.683 175.679 176.300 0.103 0.000 1.058 305 R CA -0.194 55.967 56.100 0.102 0.000 0.904 305 R CB -0.623 29.738 30.300 0.101 0.000 1.089 305 R HN 0.673 nan 8.270 nan 0.000 0.471 306 D N 3.248 123.701 120.400 0.089 0.000 2.412 306 D HA 0.017 4.655 4.640 -0.003 0.000 0.257 306 D C -0.164 176.213 176.300 0.128 0.000 1.217 306 D CA 0.292 54.345 54.000 0.088 0.000 0.897 306 D CB 1.024 41.858 40.800 0.057 0.000 1.132 306 D HN 0.608 nan 8.370 nan 0.000 0.493 307 A N 3.187 126.118 122.820 0.185 0.000 2.460 307 A HA 0.365 4.684 4.320 -0.003 0.000 0.258 307 A C 2.017 179.765 177.584 0.274 0.000 1.300 307 A CA 0.526 52.755 52.037 0.318 0.000 0.913 307 A CB -0.452 18.730 19.000 0.303 0.000 1.031 307 A HN 0.624 nan 8.150 nan 0.000 0.512 308 S N 1.977 117.771 115.700 0.156 0.000 2.400 308 S HA -0.230 4.238 4.470 -0.003 0.000 0.232 308 S C 1.638 176.266 174.600 0.046 0.000 1.025 308 S CA 1.752 60.016 58.200 0.107 0.000 0.993 308 S CB -0.544 62.696 63.200 0.067 0.000 0.808 308 S HN 0.740 nan 8.310 nan 0.000 0.478 309 N N 0.362 119.047 118.700 -0.025 0.000 2.521 309 N HA 0.083 4.821 4.740 -0.003 0.000 0.188 309 N C -0.547 174.809 175.510 -0.256 0.000 1.146 309 N CA -0.167 52.791 53.050 -0.153 0.000 0.893 309 N CB -0.737 37.626 38.487 -0.207 0.000 0.975 309 N HN 0.374 nan 8.380 nan 0.000 0.451 310 F N 1.453 121.348 119.950 -0.092 0.000 2.472 310 F HA 0.252 4.778 4.527 -0.003 0.000 0.364 310 F C 1.196 176.901 175.800 -0.157 0.000 1.090 310 F CA -1.011 56.911 58.000 -0.129 0.000 1.188 310 F CB 0.549 39.468 39.000 -0.135 0.000 1.105 310 F HN -0.189 nan 8.300 nan 0.000 0.536 311 R N 2.349 122.823 120.500 -0.043 0.000 2.584 311 R HA 0.197 4.535 4.340 -0.003 0.000 0.315 311 R C 1.016 177.242 176.300 -0.123 0.000 0.863 311 R CA 1.235 57.239 56.100 -0.161 0.000 1.139 311 R CB -0.629 29.473 30.300 -0.330 0.000 0.880 311 R HN 0.939 nan 8.270 nan 0.000 0.413 312 G N 2.822 111.545 108.800 -0.129 0.000 2.179 312 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.220 312 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.220 312 G C -0.316 174.500 174.900 -0.141 0.000 0.990 312 G CA -0.037 44.985 45.100 -0.131 0.000 0.646 312 G HN 0.484 nan 8.290 nan 0.000 0.517 313 L N 1.289 122.453 121.223 -0.099 0.000 2.401 313 L HA 0.587 4.925 4.340 -0.003 0.000 0.266 313 L C -0.169 176.754 176.870 0.090 0.000 0.991 313 L CA -1.122 53.650 54.840 -0.114 0.000 0.818 313 L CB 1.868 43.776 42.059 -0.250 0.000 1.321 313 L HN 0.293 nan 8.230 nan 0.000 0.413 314 D N -0.886 119.672 120.400 0.264 0.000 2.529 314 D HA 0.042 4.680 4.640 -0.003 0.000 0.273 314 D C 0.415 176.830 176.300 0.191 0.000 1.197 314 D CA -0.526 53.587 54.000 0.188 0.000 1.070 314 D CB 0.728 41.619 40.800 0.151 0.000 1.134 314 D HN 0.266 nan 8.370 nan 0.000 0.590 315 E N -1.549 118.714 120.200 0.104 0.000 2.438 315 E HA 0.013 4.361 4.350 -0.003 0.000 0.192 315 E C 1.028 177.660 176.600 0.053 0.000 1.110 315 E CA 0.559 57.006 56.400 0.079 0.000 0.893 315 E CB -1.054 28.675 29.700 0.048 0.000 0.990 315 E HN 0.471 nan 8.360 nan 0.000 0.490 316 S N -1.581 114.137 115.700 0.030 0.000 2.539 316 S HA 0.256 4.724 4.470 -0.003 0.000 0.221 316 S C 0.084 174.569 174.600 -0.193 0.000 0.987 316 S CA -0.541 57.601 58.200 -0.097 0.000 0.929 316 S CB -0.203 62.892 63.200 -0.176 0.000 0.832 316 S HN 0.388 nan 8.310 nan 0.000 0.492 317 Y N 1.872 122.187 120.300 0.026 0.000 2.360 317 Y HA 0.616 5.165 4.550 -0.003 0.000 0.337 317 Y C 0.114 176.033 175.900 0.031 0.000 1.039 317 Y CA -0.909 57.207 58.100 0.026 0.000 1.109 317 Y CB 1.905 40.376 38.460 0.017 0.000 1.201 317 Y HN 0.177 nan 8.280 nan 0.000 0.458 318 V N 1.485 121.511 119.914 0.187 0.000 2.914 318 V HA 0.676 4.795 4.120 -0.003 0.000 0.314 318 V C -0.933 175.218 176.094 0.095 0.000 1.084 318 V CA -1.283 61.093 62.300 0.127 0.000 0.963 318 V CB 2.034 33.901 31.823 0.073 0.000 1.025 318 V HN 0.841 nan 8.190 nan 0.000 0.432 319 R N 2.303 122.832 120.500 0.048 0.000 2.407 319 R HA 0.819 5.158 4.340 -0.003 0.000 0.303 319 R C -1.565 174.665 176.300 -0.117 0.000 0.981 319 R CA -0.704 55.370 56.100 -0.043 0.000 0.905 319 R CB 1.486 31.758 30.300 -0.047 0.000 1.099 319 R HN 0.880 nan 8.270 nan 0.000 0.459 320 I N 2.139 122.498 120.570 -0.352 0.000 2.569 320 I HA 0.209 4.377 4.170 -0.003 0.000 0.290 320 I C -0.659 175.150 176.117 -0.514 0.000 1.088 320 I CA -0.432 60.607 61.300 -0.434 0.000 1.047 320 I CB 2.713 40.331 38.000 -0.636 0.000 1.237 320 I HN 0.549 nan 8.210 nan 0.000 0.421 321 T N 3.267 117.787 114.554 -0.057 0.000 2.771 321 T HA 0.287 4.636 4.350 -0.003 0.000 0.281 321 T C 0.119 175.012 174.700 0.322 0.000 0.982 321 T CA -0.477 61.709 62.100 0.143 0.000 0.978 321 T CB 1.064 70.093 68.868 0.268 0.000 0.930 321 T HN 0.697 nan 8.240 nan 0.000 0.447 322 T N 3.378 118.194 114.554 0.436 0.000 2.930 322 T HA 0.228 4.576 4.350 -0.003 0.000 0.306 322 T C 0.311 175.296 174.700 0.475 0.000 1.045 322 T CA -0.337 62.103 62.100 0.567 0.000 1.134 322 T CB 0.620 69.882 68.868 0.657 0.000 0.961 322 T HN 0.360 nan 8.240 nan 0.000 0.545 323 Q N 2.565 122.452 119.800 0.144 0.000 3.058 323 Q HA 0.476 4.814 4.340 -0.003 0.000 0.200 323 Q C 0.183 176.178 176.000 -0.009 0.000 1.157 323 Q CA -0.562 55.214 55.803 -0.044 0.000 0.438 323 Q CB 0.199 28.676 28.738 -0.435 0.000 5.373 323 Q HN 0.683 nan 8.270 nan 0.000 0.311 324 R N 0.700 121.152 120.500 -0.080 0.000 2.500 324 R HA 0.192 4.530 4.340 -0.003 0.000 0.275 324 R C -1.572 174.711 176.300 -0.029 0.000 1.051 324 R CA -1.358 54.723 56.100 -0.033 0.000 1.088 324 R CB 0.023 30.297 30.300 -0.044 0.000 1.063 324 R HN 0.232 nan 8.270 nan 0.000 0.511 325 P HA -0.337 nan 4.420 nan 0.000 0.218 325 P C 0.629 177.931 177.300 0.004 0.000 1.165 325 P CA 2.282 65.383 63.100 0.002 0.000 0.922 325 P CB 0.096 31.814 31.700 0.030 0.000 0.794 326 A N -0.805 122.027 122.820 0.020 0.000 1.883 326 A HA -0.304 4.015 4.320 -0.003 0.000 0.217 326 A C 2.266 179.889 177.584 0.066 0.000 1.186 326 A CA 2.105 54.167 52.037 0.042 0.000 0.624 326 A CB -1.506 17.518 19.000 0.040 0.000 0.822 326 A HN 0.235 nan 8.150 nan 0.000 0.444 327 Q N -0.289 119.547 119.800 0.059 0.000 2.135 327 Q HA -0.177 4.161 4.340 -0.003 0.000 0.204 327 Q C 1.877 178.017 176.000 0.233 0.000 0.981 327 Q CA 1.533 57.425 55.803 0.148 0.000 0.856 327 Q CB -0.209 28.553 28.738 0.040 0.000 0.902 327 Q HN 0.671 nan 8.270 nan 0.000 0.425 328 N N 0.644 119.343 118.700 -0.000 0.000 2.106 328 N HA -0.159 4.579 4.740 -0.003 0.000 0.188 328 N C 1.693 177.220 175.510 0.028 0.000 1.029 328 N CA 1.216 54.089 53.050 -0.295 0.000 0.848 328 N CB -0.293 37.710 38.487 -0.807 0.000 1.007 328 N HN 0.317 nan 8.380 nan 0.000 0.423 329 Q N 0.213 120.048 119.800 0.059 0.000 2.112 329 Q HA -0.131 4.207 4.340 -0.003 0.000 0.206 329 Q C 1.812 177.893 176.000 0.135 0.000 0.987 329 Q CA 1.085 56.955 55.803 0.112 0.000 0.858 329 Q CB -0.194 28.594 28.738 0.084 0.000 0.905 329 Q HN 0.177 nan 8.270 nan 0.000 0.420 330 L N -0.351 120.960 121.223 0.147 0.000 2.291 330 L HA -0.027 4.312 4.340 -0.003 0.000 0.214 330 L C 1.712 178.637 176.870 0.092 0.000 1.120 330 L CA 1.301 56.222 54.840 0.135 0.000 0.799 330 L CB -0.495 41.663 42.059 0.165 0.000 0.925 330 L HN 0.153 nan 8.230 nan 0.000 0.446 331 F N -0.197 119.758 119.950 0.009 0.000 2.113 331 F HA -0.163 4.362 4.527 -0.002 0.000 0.297 331 F C 2.241 178.012 175.800 -0.049 0.000 1.103 331 F CA 1.601 59.538 58.000 -0.106 0.000 1.248 331 F CB -0.108 38.789 39.000 -0.172 0.000 0.999 331 F HN 0.031 nan 8.300 nan 0.000 0.475 332 I N 0.488 121.214 120.570 0.261 0.000 2.264 332 I HA -0.330 3.839 4.170 -0.003 0.000 0.248 332 I C 2.489 178.596 176.117 -0.016 0.000 1.111 332 I CA 1.621 63.014 61.300 0.155 0.000 1.382 332 I CB -0.460 37.674 38.000 0.225 0.000 1.060 332 I HN 0.114 nan 8.210 nan 0.000 0.418 333 K N 0.975 121.363 120.400 -0.021 0.000 2.057 333 K HA -0.145 4.173 4.320 -0.003 0.000 0.206 333 K C 2.157 178.660 176.600 -0.162 0.000 1.050 333 K CA 1.406 57.673 56.287 -0.034 0.000 0.935 333 K CB -0.094 32.425 32.500 0.031 0.000 0.715 333 K HN 0.293 nan 8.250 nan 0.000 0.439 334 A N 1.005 123.565 122.820 -0.433 0.000 1.968 334 A HA -0.079 4.240 4.320 -0.003 0.000 0.217 334 A C 1.957 179.222 177.584 -0.531 0.000 1.169 334 A CA 0.967 52.453 52.037 -0.918 0.000 0.638 334 A CB -0.384 17.701 19.000 -1.526 0.000 0.812 334 A HN 0.391 nan 8.150 nan 0.000 0.446 335 L N -0.109 120.813 121.223 -0.503 0.000 2.095 335 L HA -0.000 4.338 4.340 -0.003 0.000 0.204 335 L C 2.099 178.888 176.870 -0.136 0.000 1.080 335 L CA 2.377 56.990 54.840 -0.377 0.000 0.759 335 L CB -0.581 41.218 42.059 -0.432 0.000 0.914 335 L HN 0.528 nan 8.230 nan 0.000 0.439 336 E N -0.861 119.277 120.200 -0.104 0.000 2.171 336 E HA -0.234 4.114 4.350 -0.003 0.000 0.197 336 E C 1.575 178.163 176.600 -0.020 0.000 0.997 336 E CA 1.866 58.244 56.400 -0.037 0.000 0.810 336 E CB 0.006 29.699 29.700 -0.011 0.000 0.738 336 E HN 0.650 nan 8.360 nan 0.000 0.467 337 T N 0.095 114.656 114.554 0.010 0.000 3.023 337 T HA -0.068 4.280 4.350 -0.003 0.000 0.266 337 T C 1.294 176.015 174.700 0.034 0.000 1.093 337 T CA 0.592 62.746 62.100 0.090 0.000 1.129 337 T CB -0.270 68.764 68.868 0.278 0.000 0.899 337 T HN 0.250 nan 8.240 nan 0.000 0.491 338 F N 1.958 121.727 119.950 -0.302 0.000 2.163 338 F HA 0.079 4.603 4.527 -0.004 0.000 0.297 338 F C 1.673 177.306 175.800 -0.279 0.000 1.094 338 F CA 0.699 58.347 58.000 -0.587 0.000 1.290 338 F CB -0.439 38.007 39.000 -0.923 0.000 1.017 338 F HN -0.054 nan 8.300 nan 0.000 0.483 339 L N 1.074 122.065 121.223 -0.387 0.000 2.046 339 L HA -0.157 4.181 4.340 -0.003 0.000 0.208 339 L C 2.341 179.029 176.870 -0.304 0.000 1.077 339 L CA 1.682 56.291 54.840 -0.385 0.000 0.747 339 L CB -1.466 40.523 42.059 -0.115 0.000 0.896 339 L HN 0.245 nan 8.230 nan 0.000 0.432 340 E N -0.342 119.748 120.200 -0.184 0.000 2.160 340 E HA -0.178 4.170 4.350 -0.003 0.000 0.195 340 E C 0.514 177.033 176.600 -0.136 0.000 0.991 340 E CA 0.906 57.235 56.400 -0.118 0.000 0.810 340 E CB 0.013 29.683 29.700 -0.050 0.000 0.742 340 E HN 0.391 nan 8.360 nan 0.000 0.466 341 K N 0.006 120.292 120.400 -0.190 0.000 2.559 341 K HA 0.288 4.606 4.320 -0.003 0.000 0.236 341 K C -0.393 176.061 176.600 -0.243 0.000 1.185 341 K CA -0.045 56.157 56.287 -0.143 0.000 1.157 341 K CB 0.135 32.623 32.500 -0.020 0.000 1.782 341 K HN 0.150 nan 8.250 nan 0.000 0.419 342 Y N 0.000 120.162 120.300 -0.230 0.000 2.660 342 Y HA 0.000 4.548 4.550 -0.003 0.000 0.201 342 Y CA 0.000 57.966 58.100 -0.224 0.000 1.940 342 Y CB 0.000 38.229 38.460 -0.385 0.000 1.050 342 Y HN 0.000 nan 8.280 nan 0.000 0.758