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 3kjx_1_A DATA FIRST_RESID 8 DATA SEQUENCE PLTLRDVSEA SGVSEXTVSR VLRNRGDVSD ATRARVLAAA KELGYVPNKI DATA SEQUENCE AGALASNRVN LVAVIIPSLS NXVFPEVLTG INQVLEDTEL QPVVGVTDYL DATA SEQUENCE PEKEEKVLYE XLSWRPSGVI IAGLEHSEAA RAXLDAAGIP VVEIXDSDGK DATA SEQUENCE PVDAXVGISH RRAGREXAQA ILKAGYRRIG FXGTKXPLDY RARKRFEGFT DATA SEQUENCE EVLGKNGVEI EDREFYSGGS ALAKGREXTQ AXLERSPDLD FLYYSNDXIA DATA SEQUENCE AGGLLYLLEQ GIDIPGQIGL AGFNNVELLQ GLPRKLATXD ACRLEIGRKA DATA SEQUENCE AEIIAKRLED PEAEIETRIT LEPKISYGDT LKR 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.325 177.300 0.041 0.000 1.155 8 P CA 0.000 63.112 63.100 0.021 0.000 0.800 8 P CB 0.000 31.710 31.700 0.016 0.000 0.726 9 L N 1.956 123.207 121.223 0.046 0.000 4.689 9 L HA -0.115 4.226 4.340 0.001 0.000 0.584 9 L C -0.344 176.602 176.870 0.127 0.000 0.972 9 L CA 1.280 56.163 54.840 0.072 0.000 0.455 9 L CB 0.143 42.252 42.059 0.085 0.000 0.324 9 L HN 0.653 nan 8.230 nan 0.000 1.173 10 T N 1.161 115.764 114.554 0.082 0.000 2.618 10 T HA 0.347 4.698 4.350 0.001 0.000 0.286 10 T C 0.923 175.533 174.700 -0.151 0.000 1.027 10 T CA -0.413 61.733 62.100 0.076 0.000 1.063 10 T CB 0.731 69.633 68.868 0.057 0.000 1.440 10 T HN 0.512 nan 8.240 nan 0.000 0.505 11 L N 0.143 121.240 121.223 -0.210 0.000 2.013 11 L HA -0.058 4.283 4.340 0.001 0.000 0.212 11 L C 2.701 179.459 176.870 -0.188 0.000 1.073 11 L CA 1.563 56.218 54.840 -0.308 0.000 0.753 11 L CB -0.351 41.604 42.059 -0.173 0.000 0.890 11 L HN 0.639 nan 8.230 nan 0.000 0.432 12 R N -0.071 120.367 120.500 -0.105 0.000 2.395 12 R HA -0.157 4.183 4.340 0.001 0.000 0.202 12 R C 1.280 177.537 176.300 -0.072 0.000 1.088 12 R CA 1.031 57.088 56.100 -0.072 0.000 1.090 12 R CB -0.587 29.688 30.300 -0.042 0.000 0.876 12 R HN 0.366 nan 8.270 nan 0.000 0.477 13 D N -2.181 118.157 120.400 -0.102 0.000 2.469 13 D HA 0.048 4.689 4.640 0.001 0.000 0.240 13 D C 1.130 177.369 176.300 -0.100 0.000 1.087 13 D CA 0.418 54.370 54.000 -0.080 0.000 0.876 13 D CB 0.679 41.445 40.800 -0.056 0.000 1.160 13 D HN 0.119 nan 8.370 nan 0.000 0.497 14 V N 0.961 120.773 119.914 -0.170 0.000 2.759 14 V HA -0.133 3.988 4.120 0.001 0.000 0.256 14 V C 2.495 178.527 176.094 -0.105 0.000 1.080 14 V CA 1.522 63.724 62.300 -0.162 0.000 1.101 14 V CB -0.207 31.453 31.823 -0.271 0.000 0.698 14 V HN 0.116 nan 8.190 nan 0.000 0.477 15 S N 0.239 115.880 115.700 -0.098 0.000 2.345 15 S HA -0.211 4.260 4.470 0.001 0.000 0.220 15 S C 1.950 176.521 174.600 -0.048 0.000 1.031 15 S CA 1.630 59.790 58.200 -0.066 0.000 0.996 15 S CB -0.246 62.918 63.200 -0.061 0.000 0.882 15 S HN 0.706 nan 8.310 nan 0.000 0.445 16 E N 0.629 120.802 120.200 -0.044 0.000 2.209 16 E HA -0.127 4.224 4.350 0.001 0.000 0.196 16 E C 2.078 178.662 176.600 -0.027 0.000 0.993 16 E CA 1.033 57.414 56.400 -0.031 0.000 0.819 16 E CB -0.200 29.483 29.700 -0.028 0.000 0.745 16 E HN 0.646 nan 8.360 nan 0.000 0.477 17 A N 0.637 123.438 122.820 -0.032 0.000 1.884 17 A HA -0.025 4.296 4.320 0.001 0.000 0.212 17 A C 2.172 179.742 177.584 -0.024 0.000 1.265 17 A CA 0.825 52.848 52.037 -0.024 0.000 0.626 17 A CB -0.475 18.511 19.000 -0.023 0.000 0.943 17 A HN 0.176 nan 8.150 nan 0.000 0.466 18 S N -0.863 114.818 115.700 -0.031 0.000 2.419 18 S HA 0.086 4.556 4.470 0.001 0.000 0.235 18 S C 1.555 176.140 174.600 -0.025 0.000 1.019 18 S CA 1.845 60.028 58.200 -0.028 0.000 0.982 18 S CB -0.691 62.486 63.200 -0.038 0.000 0.789 18 S HN 1.955 nan 8.310 nan 0.000 0.490 19 G N -0.220 108.564 108.800 -0.027 0.000 2.166 19 G HA2 -0.239 3.722 3.960 0.001 0.000 0.260 19 G HA3 -0.239 3.722 3.960 0.001 0.000 0.260 19 G C 0.114 175.000 174.900 -0.023 0.000 0.986 19 G CA 0.498 45.585 45.100 -0.023 0.000 0.683 19 G HN 0.678 nan 8.290 nan 0.000 0.527 20 V N 1.039 120.937 119.914 -0.027 0.000 2.532 20 V HA 0.533 4.654 4.120 0.001 0.000 0.295 20 V C 1.979 178.056 176.094 -0.029 0.000 1.041 20 V CA 0.353 62.637 62.300 -0.026 0.000 0.926 20 V CB 1.413 33.220 31.823 -0.026 0.000 0.992 20 V HN 0.931 nan 8.190 nan 0.000 0.457 21 S N 2.805 118.491 115.700 -0.023 0.000 2.444 21 S HA -0.276 4.195 4.470 0.001 0.000 0.274 21 S C 0.535 175.118 174.600 -0.028 0.000 1.130 21 S CA 2.121 60.307 58.200 -0.023 0.000 1.243 21 S CB -0.316 62.873 63.200 -0.018 0.000 1.166 21 S HN 0.947 nan 8.310 nan 0.000 0.439 25 V N 2.141 122.037 119.914 -0.030 0.000 2.358 25 V HA -0.338 3.783 4.120 0.001 0.000 0.253 25 V C 2.586 178.669 176.094 -0.017 0.000 1.105 25 V CA 2.924 65.201 62.300 -0.038 0.000 1.105 25 V CB -1.662 30.114 31.823 -0.077 0.000 0.846 25 V HN 0.729 nan 8.190 nan 0.000 0.464 26 S N -0.863 114.829 115.700 -0.013 0.000 2.344 26 S HA -0.222 4.248 4.470 0.001 0.000 0.217 26 S C 2.078 176.683 174.600 0.008 0.000 1.033 26 S CA 1.529 59.732 58.200 0.005 0.000 1.017 26 S CB -0.349 62.853 63.200 0.003 0.000 0.941 26 S HN 0.492 nan 8.310 nan 0.000 0.430 27 R N 0.544 121.045 120.500 0.002 0.000 2.244 27 R HA -0.082 4.259 4.340 0.001 0.000 0.252 27 R C 1.978 178.281 176.300 0.005 0.000 1.177 27 R CA 1.175 57.276 56.100 0.003 0.000 1.004 27 R CB -1.100 29.200 30.300 -0.001 0.000 0.873 27 R HN 0.460 nan 8.270 nan 0.000 0.469 28 V N -0.473 119.445 119.914 0.006 0.000 2.581 28 V HA -0.094 4.027 4.120 0.001 0.000 0.240 28 V C 2.108 178.212 176.094 0.016 0.000 1.054 28 V CA 0.392 62.697 62.300 0.008 0.000 1.076 28 V CB -0.339 31.486 31.823 0.004 0.000 0.748 28 V HN 0.064 nan 8.190 nan 0.000 0.474 29 L N 1.323 122.561 121.223 0.025 0.000 2.129 29 L HA -0.135 4.206 4.340 0.001 0.000 0.212 29 L C 2.231 179.120 176.870 0.032 0.000 1.087 29 L CA 1.972 56.837 54.840 0.041 0.000 0.757 29 L CB -0.534 41.568 42.059 0.072 0.000 0.896 29 L HN 0.467 nan 8.230 nan 0.000 0.434 30 R N -1.258 119.256 120.500 0.024 0.000 2.633 30 R HA 0.211 4.552 4.340 0.001 0.000 0.348 30 R C -0.376 175.931 176.300 0.012 0.000 1.100 30 R CA -0.305 55.805 56.100 0.017 0.000 1.068 30 R CB -0.438 29.872 30.300 0.017 0.000 1.351 30 R HN 0.146 nan 8.270 nan 0.000 0.575 31 N N 1.871 120.577 118.700 0.011 0.000 2.629 31 N HA -0.224 4.517 4.740 0.001 0.000 0.278 31 N C -0.137 175.377 175.510 0.006 0.000 1.102 31 N CA 0.871 53.926 53.050 0.008 0.000 0.759 31 N CB -0.527 37.964 38.487 0.006 0.000 0.911 31 N HN 0.589 nan 8.380 nan 0.000 0.553 32 R N 0.098 120.601 120.500 0.006 0.000 1.966 32 R HA 0.226 4.566 4.340 0.001 0.000 0.191 32 R C 1.543 177.845 176.300 0.003 0.000 1.542 32 R CA 0.805 56.908 56.100 0.005 0.000 1.210 32 R CB -0.246 30.057 30.300 0.005 0.000 1.039 32 R HN 0.357 nan 8.270 nan 0.000 0.476 33 G N -0.210 108.592 108.800 0.002 0.000 2.624 33 G HA2 -0.089 3.871 3.960 0.001 0.000 0.217 33 G HA3 -0.089 3.871 3.960 0.001 0.000 0.217 33 G C -0.044 174.857 174.900 0.001 0.000 1.506 33 G CA 0.185 45.286 45.100 0.001 0.000 1.072 33 G HN 0.373 nan 8.290 nan 0.000 0.568 34 D N -1.589 118.812 120.400 0.001 0.000 2.297 34 D HA 0.008 4.648 4.640 0.001 0.000 0.233 34 D C 0.889 177.189 176.300 0.000 0.000 1.056 34 D CA 0.881 54.881 54.000 0.001 0.000 0.938 34 D CB -0.384 40.416 40.800 0.000 0.000 1.048 34 D HN 0.295 nan 8.370 nan 0.000 0.442 35 V N 1.268 121.182 119.914 -0.000 0.000 3.708 35 V HA -0.200 3.920 4.120 0.001 0.000 0.505 35 V C 0.492 176.586 176.094 -0.000 0.000 0.682 35 V CA 0.288 62.587 62.300 -0.001 0.000 2.034 35 V CB -1.957 29.865 31.823 -0.001 0.000 2.447 35 V HN 0.570 nan 8.190 nan 0.000 0.509 36 S N 3.465 119.165 115.700 -0.001 0.000 2.542 36 S HA -0.015 4.456 4.470 0.001 0.000 0.287 36 S C 0.913 175.513 174.600 -0.000 0.000 1.315 36 S CA 0.311 58.511 58.200 -0.001 0.000 1.037 36 S CB 0.465 63.664 63.200 -0.001 0.000 0.822 36 S HN 0.785 nan 8.310 nan 0.000 0.513 37 D N 1.611 122.011 120.400 0.000 0.000 2.411 37 D HA -0.041 4.599 4.640 0.001 0.000 0.226 37 D C 1.666 177.966 176.300 0.001 0.000 0.988 37 D CA 1.324 55.324 54.000 0.001 0.000 0.938 37 D CB -0.279 40.521 40.800 0.001 0.000 0.883 37 D HN 0.712 nan 8.370 nan 0.000 0.525 38 A N -0.139 122.680 122.820 -0.000 0.000 1.993 38 A HA 0.010 4.330 4.320 0.001 0.000 0.207 38 A C 2.253 179.836 177.584 -0.001 0.000 1.224 38 A CA 0.497 52.533 52.037 -0.000 0.000 0.749 38 A CB -0.083 18.917 19.000 -0.001 0.000 0.884 38 A HN 0.096 nan 8.150 nan 0.000 0.467 39 T N 0.190 114.743 114.554 -0.002 0.000 2.995 39 T HA -0.047 4.304 4.350 0.001 0.000 0.269 39 T C 2.012 176.711 174.700 -0.002 0.000 1.091 39 T CA 0.809 62.907 62.100 -0.003 0.000 1.128 39 T CB -0.124 68.741 68.868 -0.004 0.000 0.891 39 T HN 0.293 nan 8.240 nan 0.000 0.492 40 R N 2.077 122.577 120.500 0.000 0.000 2.070 40 R HA 0.149 4.490 4.340 0.001 0.000 0.227 40 R C 2.598 178.900 176.300 0.004 0.000 1.147 40 R CA 1.431 57.533 56.100 0.003 0.000 0.924 40 R CB -1.297 29.005 30.300 0.004 0.000 0.827 40 R HN 0.391 nan 8.270 nan 0.000 0.431 41 A N 1.561 124.383 122.820 0.004 0.000 2.263 41 A HA -0.082 4.238 4.320 0.001 0.000 0.205 41 A C 2.071 179.657 177.584 0.003 0.000 1.226 41 A CA 0.679 52.719 52.037 0.005 0.000 0.810 41 A CB -0.528 18.474 19.000 0.004 0.000 0.784 41 A HN 0.267 nan 8.150 nan 0.000 0.486 42 R N -0.477 120.024 120.500 0.001 0.000 2.064 42 R HA -0.032 4.309 4.340 0.001 0.000 0.221 42 R C 1.975 178.273 176.300 -0.003 0.000 1.136 42 R CA 1.634 57.733 56.100 -0.002 0.000 0.980 42 R CB -0.202 30.095 30.300 -0.004 0.000 0.876 42 R HN 0.446 nan 8.270 nan 0.000 0.437 43 V N -0.746 119.166 119.914 -0.004 0.000 2.535 43 V HA -0.027 4.094 4.120 0.001 0.000 0.246 43 V C 2.253 178.351 176.094 0.006 0.000 1.045 43 V CA 0.967 63.262 62.300 -0.008 0.000 1.058 43 V CB -0.702 31.112 31.823 -0.015 0.000 0.689 43 V HN 0.193 nan 8.190 nan 0.000 0.461 44 L N 1.305 122.537 121.223 0.015 0.000 2.012 44 L HA -0.113 4.227 4.340 0.001 0.000 0.210 44 L C 3.013 179.899 176.870 0.027 0.000 1.073 44 L CA 2.066 56.923 54.840 0.028 0.000 0.748 44 L CB -1.079 40.994 42.059 0.022 0.000 0.891 44 L HN 0.436 nan 8.230 nan 0.000 0.431 45 A N -0.278 122.552 122.820 0.016 0.000 2.066 45 A HA 0.047 4.368 4.320 0.001 0.000 0.218 45 A C 2.463 180.055 177.584 0.014 0.000 1.157 45 A CA 1.328 53.373 52.037 0.014 0.000 0.670 45 A CB -0.428 18.577 19.000 0.008 0.000 0.804 45 A HN 0.412 nan 8.150 nan 0.000 0.453 46 A N -0.333 122.493 122.820 0.010 0.000 1.930 46 A HA 0.340 4.661 4.320 0.001 0.000 0.215 46 A C 2.351 179.944 177.584 0.014 0.000 1.176 46 A CA 1.483 53.522 52.037 0.004 0.000 0.632 46 A CB -0.651 18.343 19.000 -0.010 0.000 0.819 46 A HN 0.894 nan 8.150 nan 0.000 0.445 47 A N -0.414 122.425 122.820 0.032 0.000 2.016 47 A HA 0.013 4.333 4.320 0.001 0.000 0.217 47 A C 2.018 179.656 177.584 0.091 0.000 1.162 47 A CA 1.529 53.614 52.037 0.080 0.000 0.662 47 A CB -0.307 18.779 19.000 0.144 0.000 0.812 47 A HN 0.481 nan 8.150 nan 0.000 0.450 48 K N 0.030 120.464 120.400 0.057 0.000 2.211 48 K HA -0.094 4.226 4.320 0.001 0.000 0.203 48 K C 1.598 178.217 176.600 0.031 0.000 1.050 48 K CA 1.287 57.598 56.287 0.040 0.000 0.945 48 K CB -0.060 32.456 32.500 0.027 0.000 0.732 48 K HN 0.593 nan 8.250 nan 0.000 0.451 49 E N 0.124 120.341 120.200 0.028 0.000 2.216 49 E HA -0.085 4.266 4.350 0.001 0.000 0.192 49 E C 1.787 178.402 176.600 0.025 0.000 0.988 49 E CA 0.625 57.037 56.400 0.020 0.000 0.834 49 E CB 0.194 29.902 29.700 0.013 0.000 0.772 49 E HN 0.314 nan 8.360 nan 0.000 0.479 50 L N -0.819 120.427 121.223 0.038 0.000 2.307 50 L HA 0.136 4.477 4.340 0.001 0.000 0.211 50 L C 1.561 178.467 176.870 0.059 0.000 1.099 50 L CA 0.669 55.537 54.840 0.047 0.000 0.816 50 L CB 0.150 42.242 42.059 0.056 0.000 0.952 50 L HN 0.286 nan 8.230 nan 0.000 0.455 51 G N -0.952 107.888 108.800 0.066 0.000 2.144 51 G HA2 -0.337 3.624 3.960 0.001 0.000 0.218 51 G HA3 -0.337 3.624 3.960 0.001 0.000 0.218 51 G C 0.024 174.957 174.900 0.055 0.000 0.988 51 G CA -0.319 44.807 45.100 0.044 0.000 0.659 51 G HN 0.231 nan 8.290 nan 0.000 0.522 52 Y N 1.163 121.455 120.300 -0.013 0.000 2.442 52 Y HA 0.469 5.020 4.550 0.001 0.000 0.330 52 Y C 0.253 176.144 175.900 -0.016 0.000 1.129 52 Y CA -0.078 58.013 58.100 -0.015 0.000 1.365 52 Y CB 1.004 39.456 38.460 -0.013 0.000 1.233 52 Y HN 0.168 nan 8.280 nan 0.000 0.529 53 V N 8.911 128.429 119.914 -0.661 0.000 2.487 53 V HA 0.336 4.456 4.120 0.001 0.000 0.298 53 V C -2.053 173.656 176.094 -0.641 0.000 1.028 53 V CA -2.096 59.936 62.300 -0.446 0.000 0.860 53 V CB 1.365 33.027 31.823 -0.268 0.000 0.991 53 V HN 0.763 nan 8.190 nan 0.000 0.427 54 P HA 0.009 nan 4.420 nan 0.000 0.266 54 P C -0.271 176.937 177.300 -0.153 0.000 1.193 54 P CA -0.010 63.009 63.100 -0.136 0.000 0.770 54 P CB 0.327 32.024 31.700 -0.005 0.000 0.836 55 N N 2.985 121.635 118.700 -0.083 0.000 2.402 55 N HA -0.009 4.732 4.740 0.001 0.000 0.252 55 N C 0.539 176.021 175.510 -0.046 0.000 1.118 55 N CA 0.139 53.145 53.050 -0.073 0.000 0.945 55 N CB 0.230 38.698 38.487 -0.032 0.000 1.147 55 N HN 0.170 nan 8.380 nan 0.000 0.495 56 K N 3.476 123.841 120.400 -0.060 0.000 2.361 56 K HA 0.151 4.471 4.320 0.001 0.000 0.194 56 K C 1.394 177.971 176.600 -0.037 0.000 1.032 56 K CA -0.037 56.225 56.287 -0.042 0.000 1.048 56 K CB 0.255 32.727 32.500 -0.045 0.000 0.842 56 K HN 0.624 nan 8.250 nan 0.000 0.526 57 I N 0.626 121.166 120.570 -0.049 0.000 2.867 57 I HA 0.055 4.225 4.170 0.001 0.000 0.265 57 I C 0.277 176.379 176.117 -0.025 0.000 1.162 57 I CA 0.127 61.402 61.300 -0.042 0.000 1.471 57 I CB 0.117 38.074 38.000 -0.072 0.000 1.123 57 I HN -0.117 nan 8.210 nan 0.000 0.440 58 A N 1.689 124.494 122.820 -0.024 0.000 2.509 58 A HA 0.422 4.742 4.320 0.001 0.000 0.282 58 A C 0.451 178.032 177.584 -0.005 0.000 1.159 58 A CA 1.027 53.057 52.037 -0.012 0.000 0.863 58 A CB -1.461 17.534 19.000 -0.007 0.000 1.029 58 A HN 0.563 nan 8.150 nan 0.000 0.542 59 G N 0.104 108.903 108.800 -0.001 0.000 2.466 59 G HA2 0.689 4.649 3.960 0.001 0.000 0.291 59 G HA3 0.689 4.649 3.960 0.001 0.000 0.291 59 G C -0.220 174.683 174.900 0.004 0.000 1.460 59 G CA -0.059 45.042 45.100 0.002 0.000 0.791 59 G HN 1.468 nan 8.290 nan 0.000 0.505 60 A N -0.559 122.263 122.820 0.004 0.000 2.275 60 A HA 0.625 4.946 4.320 0.001 0.000 0.276 60 A C 1.213 178.799 177.584 0.004 0.000 1.232 60 A CA 0.313 52.352 52.037 0.003 0.000 0.814 60 A CB -0.256 18.745 19.000 0.002 0.000 1.145 60 A HN 0.930 nan 8.150 nan 0.000 0.508 61 L N -0.397 120.827 121.223 0.000 0.000 2.483 61 L HA 0.319 4.659 4.340 0.001 0.000 0.159 61 L C 1.896 178.764 176.870 -0.003 0.000 1.273 61 L CA 1.525 56.363 54.840 -0.004 0.000 2.526 61 L CB -1.237 40.816 42.059 -0.009 0.000 2.598 61 L HN 0.842 nan 8.230 nan 0.000 0.766 62 A N -1.129 121.686 122.820 -0.007 0.000 2.407 62 A HA 0.347 4.667 4.320 0.001 0.000 0.257 62 A C 1.150 178.733 177.584 -0.003 0.000 1.131 62 A CA 1.224 53.257 52.037 -0.006 0.000 0.803 62 A CB -0.345 18.649 19.000 -0.009 0.000 1.083 62 A HN 1.234 nan 8.150 nan 0.000 0.512 63 S N -1.383 114.316 115.700 -0.002 0.000 1.539 63 S HA -0.323 4.147 4.470 0.001 0.000 0.239 63 S C 0.232 174.833 174.600 0.001 0.000 0.755 63 S CA 1.560 59.759 58.200 -0.001 0.000 1.322 63 S CB -1.934 61.266 63.200 -0.001 0.000 1.628 63 S HN 2.190 nan 8.310 nan 0.000 0.515 64 N N 2.764 121.465 118.700 0.001 0.000 2.816 64 N HA 0.562 5.303 4.740 0.001 0.000 0.236 64 N C -0.470 175.043 175.510 0.005 0.000 1.076 64 N CA -0.582 52.469 53.050 0.003 0.000 0.902 64 N CB 0.738 39.227 38.487 0.002 0.000 1.149 64 N HN 0.653 nan 8.380 nan 0.000 0.506 65 R N 0.247 120.750 120.500 0.006 0.000 2.782 65 R HA 0.575 4.915 4.340 0.001 0.000 0.258 65 R C -0.087 176.220 176.300 0.011 0.000 1.055 65 R CA -1.129 54.977 56.100 0.011 0.000 1.065 65 R CB 1.119 31.426 30.300 0.011 0.000 1.172 65 R HN 0.243 nan 8.270 nan 0.000 0.510 66 V N -0.127 119.798 119.914 0.019 0.000 3.083 66 V HA 0.141 4.261 4.120 0.001 0.000 0.306 66 V C 0.759 176.861 176.094 0.013 0.000 1.077 66 V CA -0.888 61.419 62.300 0.011 0.000 1.073 66 V CB 1.194 33.024 31.823 0.012 0.000 1.081 66 V HN 0.928 nan 8.190 nan 0.000 0.474 67 N N 1.644 120.347 118.700 0.004 0.000 2.466 67 N HA 0.038 4.779 4.740 0.001 0.000 0.211 67 N C -0.148 175.370 175.510 0.013 0.000 1.256 67 N CA -0.010 53.044 53.050 0.006 0.000 0.840 67 N CB -0.081 38.405 38.487 -0.002 0.000 1.079 67 N HN 0.838 nan 8.380 nan 0.000 0.466 68 L N 0.460 121.699 121.223 0.027 0.000 2.276 68 L HA 0.341 4.681 4.340 0.001 0.000 0.286 68 L C -0.870 176.028 176.870 0.047 0.000 1.061 68 L CA -0.645 54.222 54.840 0.045 0.000 0.807 68 L CB 1.126 43.236 42.059 0.084 0.000 1.177 68 L HN -0.184 nan 8.230 nan 0.000 0.429 69 V N 5.580 125.518 119.914 0.040 0.000 2.334 69 V HA 0.437 4.557 4.120 0.001 0.000 0.281 69 V C 0.480 176.594 176.094 0.034 0.000 1.016 69 V CA -0.602 61.716 62.300 0.030 0.000 0.832 69 V CB 1.286 33.122 31.823 0.022 0.000 0.999 69 V HN 0.898 nan 8.190 nan 0.000 0.439 70 A N 5.381 128.215 122.820 0.024 0.000 2.404 70 A HA 0.591 4.912 4.320 0.001 0.000 0.273 70 A C -0.250 177.329 177.584 -0.009 0.000 1.144 70 A CA -0.153 51.890 52.037 0.011 0.000 0.806 70 A CB 0.310 19.297 19.000 -0.021 0.000 1.080 70 A HN 0.689 nan 8.150 nan 0.000 0.509 71 V N 5.546 125.456 119.914 -0.008 0.000 2.313 71 V HA 0.275 4.396 4.120 0.001 0.000 0.278 71 V C -0.227 175.830 176.094 -0.061 0.000 1.017 71 V CA -0.020 62.266 62.300 -0.024 0.000 0.823 71 V CB 0.683 32.503 31.823 -0.005 0.000 1.010 71 V HN 0.734 nan 8.190 nan 0.000 0.443 72 I N 7.198 127.715 120.570 -0.088 0.000 2.328 72 I HA 0.549 4.720 4.170 0.001 0.000 0.287 72 I C -0.166 175.832 176.117 -0.199 0.000 1.012 72 I CA -0.285 60.940 61.300 -0.126 0.000 1.195 72 I CB 0.993 38.926 38.000 -0.112 0.000 1.350 72 I HN 0.577 nan 8.210 nan 0.000 0.464 73 I N 4.674 125.068 120.570 -0.295 0.000 3.002 73 I HA 0.581 4.752 4.170 0.001 0.000 0.310 73 I C -2.217 173.582 176.117 -0.531 0.000 1.087 73 I CA -2.073 58.894 61.300 -0.554 0.000 1.017 73 I CB 2.193 39.672 38.000 -0.867 0.000 1.226 73 I HN 0.145 nan 8.210 nan 0.000 0.443 74 P HA -0.011 nan 4.420 nan 0.000 0.219 74 P C 0.475 177.431 177.300 -0.574 0.000 1.154 74 P CA 0.824 63.471 63.100 -0.755 0.000 0.826 74 P CB 0.503 31.391 31.700 -1.354 0.000 0.795 75 S N -1.696 113.763 115.700 -0.401 0.000 2.547 75 S HA 0.476 4.946 4.470 0.001 0.000 0.270 75 S C -0.298 174.344 174.600 0.070 0.000 1.150 75 S CA -0.658 57.495 58.200 -0.078 0.000 0.850 75 S CB 0.720 63.983 63.200 0.106 0.000 1.118 75 S HN -0.088 nan 8.310 nan 0.000 0.461 76 L N 2.534 123.802 121.223 0.075 0.000 2.966 76 L HA 0.281 4.622 4.340 0.001 0.000 0.262 76 L C 1.351 178.282 176.870 0.103 0.000 1.165 76 L CA 0.070 54.972 54.840 0.103 0.000 0.978 76 L CB 0.509 42.601 42.059 0.054 0.000 1.337 76 L HN 0.591 nan 8.230 nan 0.000 0.563 77 S N 0.151 115.915 115.700 0.107 0.000 2.496 77 S HA 0.025 4.496 4.470 0.001 0.000 0.224 77 S C 0.636 175.296 174.600 0.099 0.000 0.996 77 S CA 0.114 58.370 58.200 0.094 0.000 0.927 77 S CB -0.266 62.989 63.200 0.092 0.000 0.774 77 S HN 0.563 nan 8.310 nan 0.000 0.524 81 F N 1.538 121.510 119.950 0.038 0.000 2.293 81 F HA 0.050 4.578 4.527 0.001 0.000 0.300 81 F C -0.417 175.394 175.800 0.018 0.000 1.086 81 F CA 1.605 59.621 58.000 0.026 0.000 1.375 81 F CB -1.844 37.166 39.000 0.017 0.000 1.045 81 F HN 0.299 nan 8.300 nan 0.000 0.516 82 P HA -0.193 nan 4.420 nan 0.000 0.218 82 P C 1.454 178.792 177.300 0.063 0.000 1.148 82 P CA 1.453 64.610 63.100 0.094 0.000 0.822 82 P CB 0.091 31.829 31.700 0.062 0.000 0.784 83 E N -0.659 119.562 120.200 0.034 0.000 2.107 83 E HA -0.093 4.257 4.350 0.001 0.000 0.191 83 E C 1.804 178.422 176.600 0.030 0.000 0.982 83 E CA 0.754 57.162 56.400 0.013 0.000 0.809 83 E CB -1.000 28.686 29.700 -0.023 0.000 0.756 83 E HN -0.088 nan 8.360 nan 0.000 0.459 84 V N 0.737 120.683 119.914 0.054 0.000 2.295 84 V HA -0.218 3.903 4.120 0.001 0.000 0.246 84 V C 2.370 178.522 176.094 0.098 0.000 1.049 84 V CA 1.641 63.996 62.300 0.091 0.000 1.024 84 V CB -0.569 31.370 31.823 0.194 0.000 0.648 84 V HN 0.311 nan 8.190 nan 0.000 0.447 85 L N -0.043 121.247 121.223 0.112 0.000 2.131 85 L HA -0.133 4.207 4.340 0.001 0.000 0.210 85 L C 2.403 179.305 176.870 0.054 0.000 1.092 85 L CA 2.278 57.166 54.840 0.081 0.000 0.759 85 L CB -0.902 41.204 42.059 0.079 0.000 0.903 85 L HN 0.327 nan 8.230 nan 0.000 0.435 86 T N -0.721 113.861 114.554 0.047 0.000 2.788 86 T HA -0.089 4.261 4.350 0.001 0.000 0.268 86 T C 1.656 176.373 174.700 0.028 0.000 1.044 86 T CA 1.187 63.305 62.100 0.031 0.000 1.139 86 T CB -0.687 68.195 68.868 0.024 0.000 0.867 86 T HN 0.602 nan 8.240 nan 0.000 0.454 87 G N 1.232 110.051 108.800 0.031 0.000 2.404 87 G HA2 -0.102 3.859 3.960 0.001 0.000 0.215 87 G HA3 -0.102 3.859 3.960 0.001 0.000 0.215 87 G C 1.530 176.448 174.900 0.030 0.000 1.174 87 G CA 0.367 45.483 45.100 0.028 0.000 0.780 87 G HN 0.476 nan 8.290 nan 0.000 0.537 88 I N 0.901 121.495 120.570 0.039 0.000 2.151 88 I HA -0.256 3.914 4.170 0.001 0.000 0.243 88 I C 2.606 178.740 176.117 0.028 0.000 1.080 88 I CA 1.399 62.721 61.300 0.036 0.000 1.339 88 I CB -0.410 37.616 38.000 0.043 0.000 1.039 88 I HN 0.246 nan 8.210 nan 0.000 0.409 89 N N 0.148 118.864 118.700 0.027 0.000 2.084 89 N HA -0.232 4.509 4.740 0.001 0.000 0.190 89 N C 1.848 177.368 175.510 0.017 0.000 1.030 89 N CA 1.126 54.188 53.050 0.020 0.000 0.849 89 N CB -0.094 38.405 38.487 0.020 0.000 1.012 89 N HN 0.406 nan 8.380 nan 0.000 0.423 90 Q N 0.423 120.233 119.800 0.016 0.000 2.096 90 Q HA -0.186 4.154 4.340 0.001 0.000 0.208 90 Q C 2.223 178.231 176.000 0.013 0.000 0.993 90 Q CA 1.571 57.382 55.803 0.013 0.000 0.862 90 Q CB -0.281 28.465 28.738 0.013 0.000 0.915 90 Q HN 0.259 nan 8.270 nan 0.000 0.416 91 V N 0.938 120.861 119.914 0.015 0.000 2.307 91 V HA -0.221 3.899 4.120 0.001 0.000 0.245 91 V C 2.085 178.187 176.094 0.013 0.000 1.045 91 V CA 1.556 63.864 62.300 0.014 0.000 1.024 91 V CB -0.417 31.416 31.823 0.017 0.000 0.651 91 V HN 0.334 nan 8.190 nan 0.000 0.449 92 L N -0.402 120.829 121.223 0.014 0.000 2.554 92 L HA 0.020 4.360 4.340 0.001 0.000 0.226 92 L C 2.404 179.280 176.870 0.010 0.000 1.137 92 L CA 0.390 55.237 54.840 0.012 0.000 0.863 92 L CB -0.494 41.574 42.059 0.014 0.000 0.985 92 L HN 0.287 nan 8.230 nan 0.000 0.451 93 E N 0.595 120.801 120.200 0.010 0.000 2.273 93 E HA -0.193 4.157 4.350 0.001 0.000 0.198 93 E C 0.100 176.704 176.600 0.006 0.000 1.002 93 E CA 0.913 57.318 56.400 0.008 0.000 0.828 93 E CB -0.341 29.364 29.700 0.008 0.000 0.747 93 E HN 0.482 nan 8.360 nan 0.000 0.491 94 D N 1.100 121.504 120.400 0.007 0.000 2.597 94 D HA -0.036 4.605 4.640 0.001 0.000 0.228 94 D C -0.299 176.004 176.300 0.005 0.000 1.120 94 D CA 0.288 54.291 54.000 0.006 0.000 1.083 94 D CB -0.459 40.344 40.800 0.006 0.000 1.116 94 D HN -0.164 nan 8.370 nan 0.000 0.487 95 T N 0.563 115.120 114.554 0.004 0.000 2.240 95 T HA -0.233 4.117 4.350 0.001 0.000 0.188 95 T C 0.765 175.466 174.700 0.002 0.000 1.092 95 T CA 1.037 63.138 62.100 0.002 0.000 1.595 95 T CB 0.047 68.915 68.868 0.000 0.000 1.014 95 T HN 0.495 nan 8.240 nan 0.000 0.439 96 E N 3.625 123.827 120.200 0.002 0.000 2.932 96 E HA 0.321 4.671 4.350 0.001 0.000 0.275 96 E C -0.510 176.092 176.600 0.003 0.000 1.151 96 E CA -0.040 56.361 56.400 0.003 0.000 1.978 96 E CB -0.071 29.632 29.700 0.004 0.000 2.499 96 E HN 0.658 nan 8.360 nan 0.000 1.028 97 L N 1.842 123.068 121.223 0.005 0.000 2.331 97 L HA 0.648 4.989 4.340 0.001 0.000 0.275 97 L C -0.531 176.344 176.870 0.007 0.000 1.022 97 L CA -1.012 53.832 54.840 0.007 0.000 0.812 97 L CB 1.642 43.707 42.059 0.010 0.000 1.257 97 L HN 0.062 nan 8.230 nan 0.000 0.435 98 Q N 3.402 123.207 119.800 0.008 0.000 2.394 98 Q HA 0.434 4.774 4.340 0.001 0.000 0.259 98 Q C -2.615 173.395 176.000 0.017 0.000 1.021 98 Q CA -1.941 53.867 55.803 0.008 0.000 0.805 98 Q CB 1.686 30.424 28.738 -0.001 0.000 1.226 98 Q HN 0.155 nan 8.270 nan 0.000 0.476 99 P HA 0.171 nan 4.420 nan 0.000 0.275 99 P C -1.244 176.072 177.300 0.027 0.000 1.227 99 P CA -0.335 62.779 63.100 0.024 0.000 0.781 99 P CB 0.950 32.664 31.700 0.023 0.000 0.906 100 V N 0.729 120.665 119.914 0.037 0.000 2.808 100 V HA 0.583 4.703 4.120 0.001 0.000 0.308 100 V C -0.554 175.564 176.094 0.039 0.000 1.099 100 V CA -1.011 61.316 62.300 0.045 0.000 0.920 100 V CB 1.931 33.798 31.823 0.074 0.000 1.014 100 V HN 0.163 nan 8.190 nan 0.000 0.425 101 V N 2.711 122.642 119.914 0.029 0.000 2.532 101 V HA 0.900 5.021 4.120 0.001 0.000 0.295 101 V C 0.876 176.973 176.094 0.005 0.000 1.041 101 V CA 0.358 62.661 62.300 0.005 0.000 0.926 101 V CB 1.582 33.403 31.823 -0.004 0.000 0.992 101 V HN 1.298 nan 8.190 nan 0.000 0.457 102 G N 2.595 111.378 108.800 -0.029 0.000 2.590 102 G HA2 0.613 4.574 3.960 0.001 0.000 0.310 102 G HA3 0.613 4.574 3.960 0.001 0.000 0.310 102 G C -1.328 173.523 174.900 -0.082 0.000 1.347 102 G CA -0.463 44.616 45.100 -0.035 0.000 0.963 102 G HN 0.530 nan 8.290 nan 0.000 0.494 103 V N 1.725 121.596 119.914 -0.072 0.000 2.435 103 V HA 0.432 4.553 4.120 0.001 0.000 0.290 103 V C 1.290 177.325 176.094 -0.099 0.000 1.030 103 V CA 0.158 62.394 62.300 -0.107 0.000 0.881 103 V CB 1.554 33.331 31.823 -0.077 0.000 0.983 103 V HN 0.997 nan 8.190 nan 0.000 0.445 104 T N -1.421 113.048 114.554 -0.141 0.000 3.022 104 T HA 0.068 4.418 4.350 0.001 0.000 0.250 104 T C 0.551 175.206 174.700 -0.076 0.000 1.060 104 T CA 0.475 62.513 62.100 -0.103 0.000 1.013 104 T CB -0.082 68.721 68.868 -0.109 0.000 0.982 104 T HN 0.654 nan 8.240 nan 0.000 0.508 105 D N 0.712 121.043 120.400 -0.115 0.000 2.945 105 D HA -0.234 4.407 4.640 0.001 0.000 0.225 105 D C -0.100 176.282 176.300 0.138 0.000 1.158 105 D CA 1.164 55.161 54.000 -0.005 0.000 0.805 105 D CB -1.993 38.833 40.800 0.044 0.000 1.098 105 D HN 0.643 nan 8.370 nan 0.000 0.426 106 Y N -3.662 116.644 120.300 0.011 0.000 4.929 106 Y HA -0.309 4.241 4.550 0.001 0.000 0.253 106 Y C 0.895 176.818 175.900 0.038 0.000 0.946 106 Y CA 0.691 58.811 58.100 0.034 0.000 1.905 106 Y CB -1.692 36.790 38.460 0.037 0.000 1.400 106 Y HN 0.311 nan 8.280 nan 0.000 0.531 107 L N 2.257 123.558 121.223 0.130 0.000 2.278 107 L HA 0.160 4.500 4.340 0.001 0.000 0.287 107 L C -1.158 175.752 176.870 0.065 0.000 1.072 107 L CA -1.771 53.121 54.840 0.088 0.000 0.819 107 L CB 0.838 42.927 42.059 0.050 0.000 1.176 107 L HN -0.235 nan 8.230 nan 0.000 0.435 108 P HA -0.228 nan 4.420 nan 0.000 0.216 108 P C 1.134 178.450 177.300 0.028 0.000 1.153 108 P CA 1.323 64.458 63.100 0.058 0.000 0.858 108 P CB 0.208 31.944 31.700 0.060 0.000 0.789 109 E N 0.244 120.454 120.200 0.017 0.000 2.085 109 E HA -0.229 4.122 4.350 0.001 0.000 0.194 109 E C 2.058 178.649 176.600 -0.015 0.000 0.994 109 E CA 1.131 57.529 56.400 -0.005 0.000 0.801 109 E CB -0.725 28.972 29.700 -0.006 0.000 0.743 109 E HN 0.218 nan 8.360 nan 0.000 0.453 110 K N 1.052 121.448 120.400 -0.007 0.000 2.228 110 K HA -0.144 4.176 4.320 0.001 0.000 0.202 110 K C 2.233 178.817 176.600 -0.027 0.000 1.051 110 K CA 0.996 57.272 56.287 -0.018 0.000 0.960 110 K CB 0.117 32.609 32.500 -0.012 0.000 0.743 110 K HN 0.194 nan 8.250 nan 0.000 0.458 111 E N 0.979 121.167 120.200 -0.019 0.000 2.110 111 E HA -0.255 4.096 4.350 0.001 0.000 0.193 111 E C 1.803 178.381 176.600 -0.037 0.000 0.988 111 E CA 1.235 57.617 56.400 -0.029 0.000 0.804 111 E CB 0.067 29.771 29.700 0.006 0.000 0.745 111 E HN 0.369 nan 8.360 nan 0.000 0.458 112 E N 0.488 120.672 120.200 -0.026 0.000 2.051 112 E HA -0.222 4.129 4.350 0.001 0.000 0.192 112 E C 2.207 178.788 176.600 -0.032 0.000 0.991 112 E CA 1.002 57.383 56.400 -0.032 0.000 0.799 112 E CB 0.001 29.680 29.700 -0.036 0.000 0.748 112 E HN 0.003 nan 8.360 nan 0.000 0.449 113 K N 0.665 121.038 120.400 -0.045 0.000 2.097 113 K HA -0.086 4.234 4.320 0.001 0.000 0.205 113 K C 2.008 178.599 176.600 -0.015 0.000 1.050 113 K CA 0.925 57.187 56.287 -0.043 0.000 0.938 113 K CB -0.112 32.357 32.500 -0.052 0.000 0.718 113 K HN 0.120 nan 8.250 nan 0.000 0.442 114 V N 1.641 121.527 119.914 -0.047 0.000 2.379 114 V HA -0.215 3.906 4.120 0.001 0.000 0.245 114 V C 2.420 178.430 176.094 -0.140 0.000 1.044 114 V CA 1.232 63.480 62.300 -0.088 0.000 1.036 114 V CB -0.376 31.399 31.823 -0.080 0.000 0.664 114 V HN 0.251 nan 8.190 nan 0.000 0.453 115 L N -0.522 120.638 121.223 -0.105 0.000 2.093 115 L HA -0.170 4.170 4.340 0.001 0.000 0.208 115 L C 2.274 179.060 176.870 -0.141 0.000 1.085 115 L CA 2.044 56.805 54.840 -0.132 0.000 0.755 115 L CB -0.884 41.108 42.059 -0.111 0.000 0.904 115 L HN 0.455 nan 8.230 nan 0.000 0.435 116 Y N 0.626 120.805 120.300 -0.202 0.000 2.097 116 Y HA -0.155 4.396 4.550 0.001 0.000 0.282 116 Y C 1.621 177.342 175.900 -0.298 0.000 1.152 116 Y CA 1.301 59.283 58.100 -0.198 0.000 1.136 116 Y CB -0.174 38.200 38.460 -0.144 0.000 0.975 116 Y HN 0.224 nan 8.280 nan 0.000 0.498 120 S N -0.497 114.928 115.700 -0.458 0.000 2.507 120 S HA -0.092 4.378 4.470 0.001 0.000 0.235 120 S C 1.092 175.671 174.600 -0.035 0.000 0.988 120 S CA 0.417 58.425 58.200 -0.319 0.000 0.944 120 S CB -0.324 62.628 63.200 -0.413 0.000 0.762 120 S HN 0.508 nan 8.310 nan 0.000 0.526 121 W N 1.709 122.946 121.300 -0.105 0.000 3.290 121 W HA 0.464 5.124 4.660 0.001 0.000 0.287 121 W C 0.195 176.676 176.519 -0.063 0.000 1.288 121 W CA -0.868 56.434 57.345 -0.072 0.000 1.725 121 W CB -0.676 28.748 29.460 -0.059 0.000 1.103 121 W HN 0.148 nan 8.180 nan 0.000 0.670 122 R N -0.862 119.697 120.500 0.098 0.000 3.152 122 R HA -0.169 4.172 4.340 0.001 0.000 0.252 122 R C -2.565 173.768 176.300 0.056 0.000 0.930 122 R CA 0.343 56.468 56.100 0.043 0.000 0.642 122 R CB -2.954 27.366 30.300 0.034 0.000 1.205 122 R HN 0.167 nan 8.270 nan 0.000 0.452 123 P HA 0.169 nan 4.420 nan 0.000 0.275 123 P C 0.334 177.648 177.300 0.022 0.000 1.266 123 P CA -0.367 62.764 63.100 0.052 0.000 0.793 123 P CB 0.707 32.436 31.700 0.048 0.000 1.074 124 S N -1.162 114.550 115.700 0.021 0.000 2.439 124 S HA 0.243 4.714 4.470 0.001 0.000 0.224 124 S C 1.053 175.656 174.600 0.005 0.000 1.029 124 S CA 0.874 59.081 58.200 0.011 0.000 0.946 124 S CB -0.223 62.985 63.200 0.012 0.000 0.797 124 S HN 0.836 nan 8.310 nan 0.000 0.504 125 G N 0.124 108.928 108.800 0.006 0.000 2.692 125 G HA2 0.575 4.536 3.960 0.001 0.000 0.291 125 G HA3 0.575 4.536 3.960 0.001 0.000 0.291 125 G C -1.936 172.960 174.900 -0.006 0.000 1.423 125 G CA -0.446 44.654 45.100 -0.000 0.000 0.843 125 G HN 0.062 nan 8.290 nan 0.000 0.486 126 V N 0.963 120.869 119.914 -0.014 0.000 2.577 126 V HA 0.494 4.615 4.120 0.001 0.000 0.303 126 V C -0.542 175.543 176.094 -0.016 0.000 1.042 126 V CA -0.510 61.775 62.300 -0.025 0.000 0.872 126 V CB 1.644 33.437 31.823 -0.050 0.000 0.998 126 V HN 0.640 nan 8.190 nan 0.000 0.423 127 I N 6.060 126.623 120.570 -0.012 0.000 2.382 127 I HA 0.558 4.728 4.170 0.001 0.000 0.285 127 I C -0.630 175.481 176.117 -0.010 0.000 1.007 127 I CA -0.324 60.979 61.300 0.004 0.000 1.142 127 I CB 1.654 39.666 38.000 0.020 0.000 1.289 127 I HN 0.512 nan 8.210 nan 0.000 0.453 128 I N 5.135 125.704 120.570 -0.002 0.000 2.689 128 I HA 0.663 4.834 4.170 0.001 0.000 0.299 128 I C -0.134 176.015 176.117 0.052 0.000 1.059 128 I CA -0.582 60.711 61.300 -0.013 0.000 1.055 128 I CB 1.917 39.877 38.000 -0.065 0.000 1.243 128 I HN 0.623 nan 8.210 nan 0.000 0.425 129 A N 5.110 127.947 122.820 0.029 0.000 2.366 129 A HA 0.691 5.011 4.320 0.001 0.000 0.272 129 A C 0.412 178.086 177.584 0.150 0.000 1.135 129 A CA 0.621 52.713 52.037 0.091 0.000 0.804 129 A CB -0.193 18.789 19.000 -0.030 0.000 1.064 129 A HN 1.552 nan 8.150 nan 0.000 0.499 130 G N 0.054 108.951 108.800 0.161 0.000 2.795 130 G HA2 -0.064 3.897 3.960 0.001 0.000 0.664 130 G HA3 -0.064 3.897 3.960 0.001 0.000 0.664 130 G C -0.003 174.895 174.900 -0.003 0.000 1.381 130 G CA -0.106 45.045 45.100 0.084 0.000 0.853 130 G HN 1.214 nan 8.290 nan 0.000 0.545 131 L N -0.225 120.905 121.223 -0.155 0.000 2.858 131 L HA 0.346 4.686 4.340 0.001 0.000 0.251 131 L C 0.514 177.055 176.870 -0.547 0.000 1.149 131 L CA 0.077 54.781 54.840 -0.226 0.000 0.955 131 L CB 0.416 42.431 42.059 -0.072 0.000 1.289 131 L HN 0.448 nan 8.230 nan 0.000 0.542 132 E N 0.559 120.325 120.200 -0.722 0.000 2.156 132 E HA 0.476 4.826 4.350 0.001 0.000 0.279 132 E C -0.756 175.315 176.600 -0.883 0.000 0.965 132 E CA -0.194 55.756 56.400 -0.750 0.000 0.789 132 E CB 0.903 30.027 29.700 -0.961 0.000 1.098 132 E HN 0.033 nan 8.360 nan 0.000 0.397 133 H N -0.500 118.477 119.070 -0.154 0.000 3.008 133 H HA 0.380 4.936 4.556 0.001 0.000 0.354 133 H C -0.304 174.977 175.328 -0.079 0.000 1.252 133 H CA -0.898 55.092 56.048 -0.096 0.000 1.117 133 H CB 1.206 30.929 29.762 -0.066 0.000 1.857 133 H HN 0.553 nan 8.280 nan 0.000 0.547 134 S N -0.537 115.212 115.700 0.082 0.000 2.608 134 S HA -0.005 4.466 4.470 0.001 0.000 0.261 134 S C 1.298 175.916 174.600 0.031 0.000 1.314 134 S CA -0.172 58.046 58.200 0.030 0.000 0.992 134 S CB 1.533 64.743 63.200 0.017 0.000 0.935 134 S HN 0.833 nan 8.310 nan 0.000 0.564 135 E N 1.126 121.332 120.200 0.011 0.000 2.085 135 E HA -0.165 4.185 4.350 0.001 0.000 0.194 135 E C 2.109 178.712 176.600 0.005 0.000 0.994 135 E CA 1.329 57.734 56.400 0.007 0.000 0.801 135 E CB -0.668 29.032 29.700 -0.000 0.000 0.743 135 E HN 0.819 nan 8.360 nan 0.000 0.453 136 A N 0.856 123.674 122.820 -0.003 0.000 1.930 136 A HA -0.053 4.267 4.320 0.001 0.000 0.217 136 A C 2.370 179.950 177.584 -0.007 0.000 1.175 136 A CA 1.723 53.755 52.037 -0.008 0.000 0.627 136 A CB -0.743 18.242 19.000 -0.025 0.000 0.815 136 A HN 0.424 nan 8.150 nan 0.000 0.443 137 A N -0.276 122.540 122.820 -0.007 0.000 1.897 137 A HA -0.106 4.215 4.320 0.001 0.000 0.215 137 A C 2.227 179.776 177.584 -0.059 0.000 1.181 137 A CA 1.606 53.622 52.037 -0.034 0.000 0.620 137 A CB -0.462 18.521 19.000 -0.028 0.000 0.821 137 A HN 0.556 nan 8.150 nan 0.000 0.443 138 R N -0.019 120.478 120.500 -0.004 0.000 2.081 138 R HA 0.025 4.366 4.340 0.001 0.000 0.235 138 R C 1.356 177.648 176.300 -0.013 0.000 1.131 138 R CA 0.961 57.065 56.100 0.007 0.000 0.960 138 R CB -0.503 29.833 30.300 0.060 0.000 0.856 138 R HN 0.482 nan 8.270 nan 0.000 0.436 142 D N 1.267 121.648 120.400 -0.032 0.000 2.162 142 D HA 0.082 4.723 4.640 0.001 0.000 0.203 142 D C 1.819 178.109 176.300 -0.017 0.000 0.967 142 D CA 1.490 55.480 54.000 -0.017 0.000 0.840 142 D CB 0.414 41.210 40.800 -0.008 0.000 0.972 142 D HN 0.330 nan 8.370 nan 0.000 0.482 143 A N 0.132 122.940 122.820 -0.020 0.000 2.251 143 A HA 0.439 4.760 4.320 0.001 0.000 0.209 143 A C 1.000 178.569 177.584 -0.025 0.000 1.187 143 A CA 0.203 52.229 52.037 -0.018 0.000 0.823 143 A CB -0.103 18.888 19.000 -0.015 0.000 0.846 143 A HN 0.140 nan 8.150 nan 0.000 0.486 144 A N 0.017 122.818 122.820 -0.032 0.000 2.409 144 A HA 0.498 4.818 4.320 0.001 0.000 0.267 144 A C 1.160 178.729 177.584 -0.026 0.000 1.127 144 A CA 0.171 52.186 52.037 -0.037 0.000 0.795 144 A CB 0.123 19.094 19.000 -0.047 0.000 1.061 144 A HN 0.697 nan 8.150 nan 0.000 0.502 145 G N 2.168 110.955 108.800 -0.023 0.000 3.332 145 G HA2 0.397 4.358 3.960 0.001 0.000 0.242 145 G HA3 0.397 4.358 3.960 0.001 0.000 0.242 145 G C 0.367 175.259 174.900 -0.013 0.000 1.276 145 G CA 0.418 45.509 45.100 -0.015 0.000 0.988 145 G HN 0.899 nan 8.290 nan 0.000 0.517 146 I N -3.775 116.786 120.570 -0.016 0.000 3.002 146 I HA 0.643 4.814 4.170 0.001 0.000 0.310 146 I C -2.471 173.639 176.117 -0.012 0.000 1.087 146 I CA -3.266 58.027 61.300 -0.012 0.000 1.017 146 I CB 2.174 40.165 38.000 -0.014 0.000 1.226 146 I HN -0.259 nan 8.210 nan 0.000 0.443 147 P HA 0.167 nan 4.420 nan 0.000 0.271 147 P C -0.827 176.469 177.300 -0.007 0.000 1.216 147 P CA -0.052 63.046 63.100 -0.003 0.000 0.776 147 P CB 1.590 33.291 31.700 0.002 0.000 0.881 148 V N 3.740 123.650 119.914 -0.006 0.000 2.531 148 V HA 0.246 4.366 4.120 0.001 0.000 0.301 148 V C 0.003 176.100 176.094 0.006 0.000 1.034 148 V CA -0.662 61.632 62.300 -0.010 0.000 0.865 148 V CB 2.325 34.134 31.823 -0.023 0.000 0.995 148 V HN 0.271 nan 8.190 nan 0.000 0.424 149 V N 4.249 124.170 119.914 0.012 0.000 2.376 149 V HA 0.399 4.520 4.120 0.001 0.000 0.287 149 V C -0.026 176.095 176.094 0.045 0.000 1.015 149 V CA -0.706 61.612 62.300 0.030 0.000 0.834 149 V CB 1.475 33.317 31.823 0.033 0.000 1.001 149 V HN 0.897 nan 8.190 nan 0.000 0.428 150 E N 5.042 125.280 120.200 0.064 0.000 2.194 150 E HA 0.510 4.860 4.350 0.001 0.000 0.284 150 E C -0.233 176.431 176.600 0.107 0.000 1.035 150 E CA -0.187 56.272 56.400 0.098 0.000 0.836 150 E CB 1.501 31.279 29.700 0.129 0.000 1.070 150 E HN 0.754 nan 8.360 nan 0.000 0.401 154 S N 1.916 117.691 115.700 0.125 0.000 2.711 154 S HA 0.271 4.742 4.470 0.001 0.000 0.247 154 S C -0.324 174.318 174.600 0.071 0.000 1.079 154 S CA -0.622 57.626 58.200 0.079 0.000 1.050 154 S CB 0.164 63.397 63.200 0.054 0.000 0.885 154 S HN 0.323 nan 8.310 nan 0.000 0.498 155 D N 1.739 122.195 120.400 0.093 0.000 3.139 155 D HA 0.551 5.191 4.640 0.001 0.000 0.268 155 D C 0.493 176.825 176.300 0.054 0.000 1.322 155 D CA 0.305 54.351 54.000 0.076 0.000 0.940 155 D CB 0.618 41.480 40.800 0.103 0.000 1.050 155 D HN 0.682 nan 8.370 nan 0.000 0.503 156 G N -0.109 108.714 108.800 0.040 0.000 2.364 156 G HA2 0.168 4.129 3.960 0.001 0.000 0.286 156 G HA3 0.168 4.129 3.960 0.001 0.000 0.286 156 G C -1.354 173.558 174.900 0.020 0.000 1.241 156 G CA -0.754 44.359 45.100 0.021 0.000 0.887 156 G HN 0.039 nan 8.290 nan 0.000 0.484 157 K N 2.013 122.421 120.400 0.012 0.000 2.367 157 K HA 0.520 4.840 4.320 0.001 0.000 0.263 157 K C -2.192 174.424 176.600 0.026 0.000 1.000 157 K CA -1.622 54.675 56.287 0.017 0.000 0.891 157 K CB 1.585 34.092 32.500 0.012 0.000 1.117 157 K HN 0.353 nan 8.250 nan 0.000 0.443 158 P HA 0.017 nan 4.420 nan 0.000 0.274 158 P C 0.690 178.015 177.300 0.040 0.000 1.231 158 P CA -0.486 62.641 63.100 0.046 0.000 0.790 158 P CB 1.499 33.226 31.700 0.044 0.000 0.951 159 V N 0.865 120.808 119.914 0.048 0.000 2.270 159 V HA -0.141 3.979 4.120 0.001 0.000 0.245 159 V C 1.706 177.813 176.094 0.021 0.000 1.043 159 V CA 2.624 64.943 62.300 0.032 0.000 1.014 159 V CB -0.726 31.112 31.823 0.025 0.000 0.645 159 V HN 0.742 nan 8.190 nan 0.000 0.447 160 D N -1.867 118.546 120.400 0.021 0.000 2.973 160 D HA 0.336 4.976 4.640 0.001 0.000 0.187 160 D C 0.653 176.966 176.300 0.021 0.000 1.467 160 D CA 0.667 54.676 54.000 0.016 0.000 1.515 160 D CB 0.315 41.120 40.800 0.008 0.000 1.182 160 D HN 0.293 nan 8.370 nan 0.000 0.213 164 G N 3.551 112.392 108.800 0.068 0.000 2.494 164 G HA2 0.868 4.828 3.960 0.001 0.000 0.308 164 G HA3 0.868 4.828 3.960 0.001 0.000 0.308 164 G C -1.765 173.157 174.900 0.036 0.000 1.263 164 G CA 0.102 45.248 45.100 0.077 0.000 0.840 164 G HN 1.447 nan 8.290 nan 0.000 0.479 165 I N -2.221 118.346 120.570 -0.005 0.000 3.108 165 I HA 0.856 5.026 4.170 0.001 0.000 0.312 165 I C -0.113 175.929 176.117 -0.126 0.000 1.095 165 I CA -1.192 60.068 61.300 -0.066 0.000 1.000 165 I CB 2.255 40.203 38.000 -0.086 0.000 1.229 165 I HN 0.458 nan 8.210 nan 0.000 0.454 166 S N 1.235 116.881 115.700 -0.090 0.000 2.411 166 S HA 0.354 4.825 4.470 0.001 0.000 0.294 166 S C 0.713 175.254 174.600 -0.098 0.000 1.115 166 S CA -0.339 57.832 58.200 -0.048 0.000 1.071 166 S CB -0.223 62.979 63.200 0.003 0.000 0.967 166 S HN 0.693 nan 8.310 nan 0.000 0.488 167 H N 3.909 123.008 119.070 0.048 0.000 2.495 167 H HA 0.012 4.568 4.556 0.001 0.000 0.287 167 H C 2.100 177.428 175.328 -0.000 0.000 1.033 167 H CA 0.904 56.950 56.048 -0.003 0.000 1.307 167 H CB 0.253 30.006 29.762 -0.016 0.000 1.401 167 H HN 0.494 nan 8.280 nan 0.000 0.555 168 R N 1.276 121.843 120.500 0.113 0.000 2.073 168 R HA -0.086 4.255 4.340 0.001 0.000 0.234 168 R C 2.553 178.882 176.300 0.049 0.000 1.134 168 R CA 1.319 57.461 56.100 0.070 0.000 0.952 168 R CB -0.180 30.151 30.300 0.051 0.000 0.850 168 R HN 0.188 nan 8.270 nan 0.000 0.433 169 R N -0.238 120.285 120.500 0.037 0.000 2.070 169 R HA -0.125 4.215 4.340 0.001 0.000 0.233 169 R C 2.036 178.365 176.300 0.048 0.000 1.137 169 R CA 1.703 57.821 56.100 0.031 0.000 0.945 169 R CB -0.505 29.809 30.300 0.022 0.000 0.845 169 R HN 0.284 nan 8.270 nan 0.000 0.430 170 A N 0.398 123.248 122.820 0.051 0.000 1.903 170 A HA -0.188 4.132 4.320 0.001 0.000 0.219 170 A C 2.400 180.054 177.584 0.117 0.000 1.191 170 A CA 2.151 54.243 52.037 0.091 0.000 0.638 170 A CB -1.549 17.476 19.000 0.042 0.000 0.823 170 A HN 0.647 nan 8.150 nan 0.000 0.451 171 G N -1.077 107.793 108.800 0.116 0.000 2.404 171 G HA2 -0.202 3.759 3.960 0.001 0.000 0.215 171 G HA3 -0.202 3.759 3.960 0.001 0.000 0.215 171 G C 1.762 176.754 174.900 0.154 0.000 1.174 171 G CA 0.900 46.112 45.100 0.186 0.000 0.780 171 G HN 0.582 nan 8.290 nan 0.000 0.537 172 R N 0.230 120.767 120.500 0.062 0.000 2.080 172 R HA -0.001 4.339 4.340 0.001 0.000 0.236 172 R C 1.166 177.463 176.300 -0.006 0.000 1.137 172 R CA 0.823 56.922 56.100 -0.003 0.000 0.943 172 R CB -0.295 29.998 30.300 -0.012 0.000 0.846 172 R HN 0.272 nan 8.270 nan 0.000 0.431 176 Q N 0.211 119.933 119.800 -0.131 0.000 2.079 176 Q HA -0.033 4.308 4.340 0.001 0.000 0.200 176 Q C 2.309 178.289 176.000 -0.033 0.000 0.974 176 Q CA 1.726 57.481 55.803 -0.080 0.000 0.840 176 Q CB -0.205 28.508 28.738 -0.040 0.000 0.898 176 Q HN 0.765 nan 8.270 nan 0.000 0.430 177 A N 0.549 123.377 122.820 0.014 0.000 1.972 177 A HA -0.158 4.162 4.320 0.001 0.000 0.219 177 A C 1.945 179.569 177.584 0.068 0.000 1.169 177 A CA 1.068 53.168 52.037 0.105 0.000 0.635 177 A CB -0.502 18.632 19.000 0.222 0.000 0.810 177 A HN 0.318 nan 8.150 nan 0.000 0.446 178 I N -0.664 119.876 120.570 -0.050 0.000 2.353 178 I HA -0.190 3.980 4.170 0.001 0.000 0.248 178 I C 2.289 178.404 176.117 -0.004 0.000 1.119 178 I CA 0.795 62.023 61.300 -0.120 0.000 1.417 178 I CB -0.201 37.502 38.000 -0.495 0.000 1.078 178 I HN 0.276 nan 8.210 nan 0.000 0.421 179 L N 0.539 121.716 121.223 -0.077 0.000 2.056 179 L HA -0.202 4.138 4.340 0.001 0.000 0.207 179 L C 2.632 179.475 176.870 -0.045 0.000 1.078 179 L CA 1.310 56.110 54.840 -0.066 0.000 0.749 179 L CB -0.526 41.472 42.059 -0.102 0.000 0.901 179 L HN 0.197 nan 8.230 nan 0.000 0.433 180 K N 0.623 121.004 120.400 -0.032 0.000 2.026 180 K HA -0.200 4.120 4.320 0.001 0.000 0.208 180 K C 2.074 178.648 176.600 -0.044 0.000 1.048 180 K CA 1.464 57.733 56.287 -0.028 0.000 0.929 180 K CB -0.122 32.375 32.500 -0.006 0.000 0.713 180 K HN 0.261 nan 8.250 nan 0.000 0.439 181 A N 0.116 122.924 122.820 -0.020 0.000 2.076 181 A HA -0.018 4.302 4.320 0.001 0.000 0.220 181 A C 1.472 178.900 177.584 -0.260 0.000 1.160 181 A CA 1.713 53.703 52.037 -0.078 0.000 0.653 181 A CB -0.600 18.452 19.000 0.087 0.000 0.801 181 A HN 0.670 nan 8.150 nan 0.000 0.455 182 G N -3.442 105.230 108.800 -0.214 0.000 2.143 182 G HA2 -0.198 3.763 3.960 0.001 0.000 0.175 182 G HA3 -0.198 3.763 3.960 0.001 0.000 0.175 182 G C -0.107 174.641 174.900 -0.253 0.000 1.004 182 G CA -0.057 44.902 45.100 -0.234 0.000 0.671 182 G HN 0.428 nan 8.290 nan 0.000 0.512 183 Y N 0.926 121.216 120.300 -0.015 0.000 2.309 183 Y HA 0.750 5.300 4.550 0.000 0.000 0.327 183 Y C 1.162 177.065 175.900 0.005 0.000 1.172 183 Y CA -0.352 57.763 58.100 0.025 0.000 1.280 183 Y CB 0.764 39.243 38.460 0.032 0.000 1.234 183 Y HN 0.050 nan 8.280 nan 0.000 0.512 184 R N 1.040 121.664 120.500 0.207 0.000 2.808 184 R HA 0.486 4.826 4.340 0.001 0.000 0.272 184 R C -0.744 175.650 176.300 0.157 0.000 0.995 184 R CA -1.401 54.772 56.100 0.122 0.000 0.917 184 R CB 1.954 32.298 30.300 0.073 0.000 1.217 184 R HN 0.757 nan 8.270 nan 0.000 0.471 185 R N 0.806 121.377 120.500 0.120 0.000 3.076 185 R HA -0.185 4.155 4.340 0.001 0.000 0.261 185 R C 0.389 176.796 176.300 0.178 0.000 0.930 185 R CA 0.077 56.254 56.100 0.128 0.000 0.649 185 R CB -1.967 28.403 30.300 0.117 0.000 1.350 185 R HN 0.443 nan 8.270 nan 0.000 0.453 186 I N 0.826 121.513 120.570 0.195 0.000 2.402 186 I HA 0.141 4.312 4.170 0.001 0.000 0.221 186 I C 1.517 177.792 176.117 0.262 0.000 1.059 186 I CA 2.175 63.645 61.300 0.284 0.000 1.371 186 I CB -0.244 37.959 38.000 0.338 0.000 1.182 186 I HN 0.730 nan 8.210 nan 0.000 0.403 187 G N -0.135 108.834 108.800 0.281 0.000 3.069 187 G HA2 0.000 3.961 3.960 0.001 0.000 0.686 187 G HA3 0.000 3.961 3.960 0.001 0.000 0.686 187 G C -0.969 174.065 174.900 0.223 0.000 1.161 187 G CA -0.474 44.737 45.100 0.185 0.000 0.804 187 G HN 0.358 nan 8.290 nan 0.000 0.608 191 T N -1.538 112.996 114.554 -0.033 0.000 2.883 191 T HA 0.816 5.166 4.350 0.001 0.000 0.284 191 T C 0.170 174.834 174.700 -0.060 0.000 1.041 191 T CA -0.247 61.874 62.100 0.034 0.000 1.007 191 T CB 1.962 70.882 68.868 0.087 0.000 1.220 191 T HN 1.498 nan 8.240 nan 0.000 0.552 195 L N 0.294 121.365 121.223 -0.254 0.000 2.093 195 L HA -0.000 4.340 4.340 0.001 0.000 0.208 195 L C 0.982 177.754 176.870 -0.163 0.000 1.085 195 L CA 1.312 56.045 54.840 -0.178 0.000 0.755 195 L CB -0.246 41.750 42.059 -0.105 0.000 0.904 195 L HN 0.116 nan 8.230 nan 0.000 0.435 196 D N -0.879 119.345 120.400 -0.294 0.000 2.374 196 D HA -0.033 4.608 4.640 0.001 0.000 0.240 196 D C 0.744 176.977 176.300 -0.112 0.000 1.229 196 D CA 0.004 53.902 54.000 -0.171 0.000 0.895 196 D CB 0.629 41.242 40.800 -0.312 0.000 1.046 196 D HN 0.052 nan 8.370 nan 0.000 0.498 197 Y N 2.720 123.013 120.300 -0.012 0.000 2.274 197 Y HA -0.111 4.440 4.550 0.001 0.000 0.290 197 Y C 2.361 178.217 175.900 -0.074 0.000 1.145 197 Y CA 1.041 59.121 58.100 -0.034 0.000 1.203 197 Y CB 0.111 38.556 38.460 -0.024 0.000 0.984 197 Y HN 0.364 nan 8.280 nan 0.000 0.533 198 R N -0.593 119.904 120.500 -0.006 0.000 2.073 198 R HA -0.076 4.265 4.340 0.001 0.000 0.229 198 R C 2.529 178.678 176.300 -0.252 0.000 1.120 198 R CA 0.999 56.911 56.100 -0.314 0.000 0.967 198 R CB -0.552 29.326 30.300 -0.704 0.000 0.862 198 R HN 0.275 nan 8.270 nan 0.000 0.436 199 A N 1.305 124.047 122.820 -0.131 0.000 1.933 199 A HA -0.172 4.149 4.320 0.001 0.000 0.218 199 A C 2.078 179.684 177.584 0.038 0.000 1.175 199 A CA 1.229 53.240 52.037 -0.043 0.000 0.628 199 A CB -0.336 18.661 19.000 -0.005 0.000 0.814 199 A HN 0.199 nan 8.150 nan 0.000 0.444 200 R N -0.315 120.180 120.500 -0.008 0.000 2.081 200 R HA -0.093 4.247 4.340 0.001 0.000 0.235 200 R C 2.202 178.551 176.300 0.081 0.000 1.131 200 R CA 1.671 57.785 56.100 0.023 0.000 0.960 200 R CB -0.226 30.008 30.300 -0.111 0.000 0.856 200 R HN 0.513 nan 8.270 nan 0.000 0.436 201 K N 0.132 120.563 120.400 0.051 0.000 2.025 201 K HA -0.102 4.219 4.320 0.001 0.000 0.207 201 K C 2.155 178.807 176.600 0.087 0.000 1.049 201 K CA 1.175 57.507 56.287 0.075 0.000 0.933 201 K CB -0.075 32.486 32.500 0.101 0.000 0.714 201 K HN 0.122 nan 8.250 nan 0.000 0.438 202 R N -0.024 120.527 120.500 0.086 0.000 2.091 202 R HA -0.159 4.182 4.340 0.001 0.000 0.238 202 R C 2.250 178.646 176.300 0.160 0.000 1.136 202 R CA 1.504 57.665 56.100 0.101 0.000 0.959 202 R CB -0.428 29.875 30.300 0.005 0.000 0.856 202 R HN 0.195 nan 8.270 nan 0.000 0.437 203 F N 2.292 122.225 119.950 -0.029 0.000 2.234 203 F HA -0.110 4.417 4.527 0.001 0.000 0.299 203 F C 1.776 177.555 175.800 -0.035 0.000 1.087 203 F CA 1.386 59.285 58.000 -0.168 0.000 1.340 203 F CB 0.007 38.770 39.000 -0.396 0.000 1.031 203 F HN -0.018 nan 8.300 nan 0.000 0.500 204 E N -0.346 119.775 120.200 -0.131 0.000 2.107 204 E HA -0.076 4.274 4.350 0.001 0.000 0.191 204 E C 2.531 179.046 176.600 -0.142 0.000 0.982 204 E CA 0.827 57.114 56.400 -0.187 0.000 0.809 204 E CB -0.657 29.012 29.700 -0.051 0.000 0.756 204 E HN 0.533 nan 8.360 nan 0.000 0.459 205 G N 1.177 109.953 108.800 -0.041 0.000 2.421 205 G HA2 -0.274 3.687 3.960 0.001 0.000 0.216 205 G HA3 -0.274 3.687 3.960 0.001 0.000 0.216 205 G C 1.337 176.221 174.900 -0.027 0.000 1.171 205 G CA 0.379 45.471 45.100 -0.014 0.000 0.775 205 G HN 0.166 nan 8.290 nan 0.000 0.543 206 F N 2.140 121.979 119.950 -0.185 0.000 2.043 206 F HA -0.137 4.390 4.527 0.001 0.000 0.297 206 F C 2.991 178.621 175.800 -0.284 0.000 1.121 206 F CA 2.216 60.083 58.000 -0.221 0.000 1.199 206 F CB -0.705 38.193 39.000 -0.170 0.000 0.968 206 F HN 0.121 nan 8.300 nan 0.000 0.478 207 T N -0.001 114.359 114.554 -0.323 0.000 2.720 207 T HA -0.226 4.124 4.350 0.001 0.000 0.268 207 T C 1.766 176.304 174.700 -0.271 0.000 1.037 207 T CA 1.821 63.684 62.100 -0.395 0.000 1.144 207 T CB -0.383 68.149 68.868 -0.560 0.000 0.864 207 T HN 0.390 nan 8.240 nan 0.000 0.444 208 E N 0.257 120.329 120.200 -0.213 0.000 2.058 208 E HA -0.106 4.245 4.350 0.001 0.000 0.194 208 E C 2.377 178.885 176.600 -0.154 0.000 0.997 208 E CA 1.107 57.417 56.400 -0.150 0.000 0.801 208 E CB -0.242 29.393 29.700 -0.107 0.000 0.746 208 E HN 0.246 nan 8.360 nan 0.000 0.450 209 V N 1.490 121.293 119.914 -0.185 0.000 2.358 209 V HA -0.241 3.880 4.120 0.001 0.000 0.246 209 V C 2.309 178.274 176.094 -0.215 0.000 1.047 209 V CA 1.384 63.573 62.300 -0.186 0.000 1.035 209 V CB -0.423 31.281 31.823 -0.200 0.000 0.658 209 V HN 0.265 nan 8.190 nan 0.000 0.452 210 L N 0.284 121.326 121.223 -0.303 0.000 2.012 210 L HA -0.115 4.225 4.340 0.001 0.000 0.210 210 L C 2.667 179.436 176.870 -0.168 0.000 1.073 210 L CA 1.920 56.596 54.840 -0.273 0.000 0.748 210 L CB -1.269 40.580 42.059 -0.350 0.000 0.891 210 L HN 0.476 nan 8.230 nan 0.000 0.431 211 G N 0.010 108.719 108.800 -0.151 0.000 2.421 211 G HA2 -0.293 3.667 3.960 0.001 0.000 0.216 211 G HA3 -0.293 3.667 3.960 0.001 0.000 0.216 211 G C 1.654 176.504 174.900 -0.085 0.000 1.171 211 G CA 0.759 45.799 45.100 -0.100 0.000 0.775 211 G HN 0.295 nan 8.290 nan 0.000 0.543 212 K N 0.725 121.069 120.400 -0.093 0.000 2.113 212 K HA -0.138 4.182 4.320 0.001 0.000 0.208 212 K C 1.150 177.708 176.600 -0.069 0.000 1.047 212 K CA 1.370 57.612 56.287 -0.075 0.000 0.928 212 K CB -0.225 32.227 32.500 -0.080 0.000 0.716 212 K HN 0.235 nan 8.250 nan 0.000 0.446 213 N N 0.075 118.725 118.700 -0.083 0.000 2.295 213 N HA 0.043 4.784 4.740 0.001 0.000 0.221 213 N C 0.330 175.803 175.510 -0.061 0.000 1.129 213 N CA 0.793 53.800 53.050 -0.071 0.000 0.836 213 N CB 0.895 39.331 38.487 -0.085 0.000 1.040 213 N HN 0.478 nan 8.380 nan 0.000 0.494 214 G N 0.324 109.090 108.800 -0.056 0.000 2.168 214 G HA2 -0.267 3.694 3.960 0.001 0.000 0.257 214 G HA3 -0.267 3.694 3.960 0.001 0.000 0.257 214 G C -0.016 174.859 174.900 -0.041 0.000 0.997 214 G CA 0.273 45.348 45.100 -0.043 0.000 0.708 214 G HN 0.213 nan 8.290 nan 0.000 0.520 215 V N 0.173 120.053 119.914 -0.058 0.000 2.483 215 V HA 0.584 4.704 4.120 0.001 0.000 0.295 215 V C 0.171 176.237 176.094 -0.047 0.000 1.035 215 V CA -0.692 61.578 62.300 -0.050 0.000 0.896 215 V CB 1.826 33.607 31.823 -0.070 0.000 0.986 215 V HN 0.371 nan 8.190 nan 0.000 0.447 216 E N 3.785 123.977 120.200 -0.013 0.000 2.176 216 E HA 0.481 4.832 4.350 0.001 0.000 0.267 216 E C -0.789 175.838 176.600 0.045 0.000 0.893 216 E CA -0.708 55.697 56.400 0.008 0.000 0.761 216 E CB 2.526 32.238 29.700 0.021 0.000 1.133 216 E HN 0.539 nan 8.360 nan 0.000 0.409 217 I N 2.817 123.433 120.570 0.076 0.000 2.821 217 I HA -0.154 4.017 4.170 0.001 0.000 0.294 217 I C 1.712 177.910 176.117 0.135 0.000 1.210 217 I CA 0.784 62.176 61.300 0.153 0.000 1.430 217 I CB 0.326 38.484 38.000 0.263 0.000 1.356 217 I HN 0.773 nan 8.210 nan 0.000 0.563 218 E N 3.605 123.882 120.200 0.129 0.000 2.152 218 E HA -0.126 4.224 4.350 0.001 0.000 0.192 218 E C 0.081 176.735 176.600 0.090 0.000 0.983 218 E CA 0.834 57.293 56.400 0.098 0.000 0.818 218 E CB 0.443 30.197 29.700 0.089 0.000 0.758 218 E HN 0.621 nan 8.360 nan 0.000 0.467 219 D N -1.305 119.156 120.400 0.101 0.000 2.654 219 D HA 0.212 4.853 4.640 0.001 0.000 0.231 219 D C -1.550 174.782 176.300 0.055 0.000 1.239 219 D CA -0.587 53.451 54.000 0.063 0.000 0.790 219 D CB 1.238 42.052 40.800 0.023 0.000 1.480 219 D HN 0.117 nan 8.370 nan 0.000 0.442 220 R N 0.749 121.244 120.500 -0.009 0.000 2.626 220 R HA 0.731 5.071 4.340 0.001 0.000 0.274 220 R C -1.276 174.821 176.300 -0.337 0.000 1.031 220 R CA -1.015 54.986 56.100 -0.164 0.000 0.898 220 R CB 1.954 32.207 30.300 -0.079 0.000 1.222 220 R HN 0.171 nan 8.270 nan 0.000 0.455 221 E N 2.458 122.303 120.200 -0.591 0.000 2.241 221 E HA 0.441 4.792 4.350 0.001 0.000 0.263 221 E C -1.896 174.297 176.600 -0.679 0.000 0.882 221 E CA -0.600 55.520 56.400 -0.466 0.000 0.769 221 E CB 1.211 30.728 29.700 -0.306 0.000 1.185 221 E HN 0.459 nan 8.360 nan 0.000 0.415 222 F N 3.886 123.804 119.950 -0.054 0.000 2.467 222 F HA 0.402 4.929 4.527 0.001 0.000 0.336 222 F C -0.854 174.963 175.800 0.027 0.000 1.123 222 F CA -0.914 57.056 58.000 -0.050 0.000 0.964 222 F CB 1.217 40.169 39.000 -0.079 0.000 1.136 222 F HN 0.397 nan 8.300 nan 0.000 0.447 223 Y N 1.889 122.208 120.300 0.031 0.000 2.352 223 Y HA 0.341 4.892 4.550 0.001 0.000 0.339 223 Y C 1.062 176.952 175.900 -0.017 0.000 0.992 223 Y CA -1.272 56.821 58.100 -0.012 0.000 1.100 223 Y CB 2.067 40.495 38.460 -0.053 0.000 1.192 223 Y HN 0.622 nan 8.280 nan 0.000 0.458 224 S N 2.265 117.657 115.700 -0.512 0.000 2.496 224 S HA 0.216 4.686 4.470 0.001 0.000 0.224 224 S C 0.924 175.158 174.600 -0.610 0.000 0.996 224 S CA 0.321 58.251 58.200 -0.450 0.000 0.927 224 S CB -0.451 62.564 63.200 -0.308 0.000 0.774 224 S HN 0.828 nan 8.310 nan 0.000 0.524 225 G N 0.511 108.553 108.800 -1.262 0.000 2.510 225 G HA2 0.550 4.511 3.960 0.001 0.000 0.280 225 G HA3 0.550 4.511 3.960 0.001 0.000 0.280 225 G C 0.273 175.053 174.900 -0.201 0.000 1.386 225 G CA -0.455 44.212 45.100 -0.722 0.000 1.047 225 G HN 0.532 nan 8.290 nan 0.000 0.527 226 G N -1.027 107.808 108.800 0.057 0.000 2.539 226 G HA2 0.392 4.352 3.960 0.001 0.000 0.258 226 G HA3 0.392 4.352 3.960 0.001 0.000 0.258 226 G C 0.438 175.443 174.900 0.175 0.000 1.202 226 G CA 0.388 45.558 45.100 0.117 0.000 0.851 226 G HN 0.717 nan 8.290 nan 0.000 0.556 227 S N -0.680 115.088 115.700 0.114 0.000 2.579 227 S HA 0.612 5.082 4.470 0.001 0.000 0.275 227 S C 0.275 174.908 174.600 0.055 0.000 1.345 227 S CA 0.544 58.791 58.200 0.078 0.000 1.031 227 S CB 0.550 63.786 63.200 0.059 0.000 0.892 227 S HN 1.928 nan 8.310 nan 0.000 0.529 228 A N 2.849 125.676 122.820 0.011 0.000 2.581 228 A HA 0.450 4.770 4.320 0.001 0.000 0.294 228 A C 0.008 177.565 177.584 -0.045 0.000 1.035 228 A CA -0.579 51.452 52.037 -0.009 0.000 0.684 228 A CB 0.015 19.014 19.000 -0.001 0.000 1.282 228 A HN 0.855 nan 8.150 nan 0.000 0.417 229 L N 1.498 122.692 121.223 -0.047 0.000 2.017 229 L HA 0.013 4.353 4.340 0.001 0.000 0.208 229 L C 2.699 179.525 176.870 -0.072 0.000 1.073 229 L CA 3.419 58.221 54.840 -0.064 0.000 0.745 229 L CB -0.664 41.364 42.059 -0.051 0.000 0.894 229 L HN 1.133 nan 8.230 nan 0.000 0.432 230 A N -0.891 121.890 122.820 -0.065 0.000 1.908 230 A HA -0.285 4.036 4.320 0.001 0.000 0.218 230 A C 2.344 179.857 177.584 -0.117 0.000 1.181 230 A CA 2.036 54.026 52.037 -0.078 0.000 0.627 230 A CB -0.616 18.343 19.000 -0.067 0.000 0.818 230 A HN 0.361 nan 8.150 nan 0.000 0.445 231 K N -0.138 120.181 120.400 -0.136 0.000 2.147 231 K HA -0.062 4.259 4.320 0.001 0.000 0.205 231 K C 1.832 178.331 176.600 -0.167 0.000 1.049 231 K CA 1.466 57.631 56.287 -0.204 0.000 0.936 231 K CB -0.791 31.573 32.500 -0.227 0.000 0.722 231 K HN 0.385 nan 8.250 nan 0.000 0.446 232 G N 0.020 108.748 108.800 -0.119 0.000 2.403 232 G HA2 -0.242 3.719 3.960 0.001 0.000 0.216 232 G HA3 -0.242 3.719 3.960 0.001 0.000 0.216 232 G C 1.597 176.443 174.900 -0.090 0.000 1.154 232 G CA 0.661 45.710 45.100 -0.084 0.000 0.784 232 G HN 0.335 nan 8.290 nan 0.000 0.538 233 R N 0.689 121.120 120.500 -0.114 0.000 2.066 233 R HA 0.037 4.378 4.340 0.001 0.000 0.232 233 R C 1.473 177.605 176.300 -0.280 0.000 1.131 233 R CA 0.759 56.771 56.100 -0.146 0.000 0.955 233 R CB -0.298 29.956 30.300 -0.077 0.000 0.851 233 R HN 0.462 nan 8.270 nan 0.000 0.432 237 Q N 2.823 122.310 119.800 -0.522 0.000 2.119 237 Q HA 0.365 4.705 4.340 0.001 0.000 0.201 237 Q C 1.253 177.106 176.000 -0.244 0.000 0.972 237 Q CA 1.524 56.966 55.803 -0.602 0.000 0.847 237 Q CB -0.395 27.731 28.738 -1.021 0.000 0.903 237 Q HN 0.620 nan 8.270 nan 0.000 0.433 241 E N 1.217 121.420 120.200 0.005 0.000 2.152 241 E HA -0.149 4.202 4.350 0.001 0.000 0.192 241 E C 2.006 178.608 176.600 0.004 0.000 0.983 241 E CA 1.014 57.420 56.400 0.010 0.000 0.818 241 E CB 0.382 30.081 29.700 -0.002 0.000 0.758 241 E HN 0.254 nan 8.360 nan 0.000 0.467 242 R N -0.403 120.093 120.500 -0.007 0.000 2.093 242 R HA 0.063 4.404 4.340 0.001 0.000 0.224 242 R C 0.051 176.355 176.300 0.007 0.000 1.101 242 R CA 1.076 57.173 56.100 -0.004 0.000 0.979 242 R CB 0.404 30.694 30.300 -0.016 0.000 0.877 242 R HN -0.102 nan 8.270 nan 0.000 0.441 243 S N 0.658 116.364 115.700 0.010 0.000 2.312 243 S HA 0.196 4.666 4.470 0.001 0.000 0.173 243 S C -2.193 172.424 174.600 0.029 0.000 1.488 243 S CA -1.006 57.207 58.200 0.022 0.000 1.239 243 S CB 1.909 65.123 63.200 0.025 0.000 1.215 243 S HN 0.170 nan 8.310 nan 0.000 0.438 244 P HA -0.081 nan 4.420 nan 0.000 0.222 244 P C 0.114 177.440 177.300 0.045 0.000 1.147 244 P CA 1.061 64.184 63.100 0.037 0.000 0.790 244 P CB 0.178 31.898 31.700 0.033 0.000 0.780 245 D N -0.300 120.129 120.400 0.047 0.000 2.358 245 D HA 0.162 4.803 4.640 0.001 0.000 0.224 245 D C 0.763 177.108 176.300 0.075 0.000 1.123 245 D CA -0.081 53.953 54.000 0.057 0.000 0.833 245 D CB 0.141 40.972 40.800 0.052 0.000 0.946 245 D HN 0.255 nan 8.370 nan 0.000 0.505 246 L N 1.451 122.719 121.223 0.075 0.000 2.456 246 L HA 0.015 4.356 4.340 0.001 0.000 0.272 246 L C 1.409 178.355 176.870 0.126 0.000 1.189 246 L CA 0.025 54.924 54.840 0.098 0.000 0.846 246 L CB 0.582 42.685 42.059 0.074 0.000 1.111 246 L HN -0.072 nan 8.230 nan 0.000 0.475 247 D N 0.326 120.843 120.400 0.195 0.000 2.441 247 D HA 0.090 4.730 4.640 0.001 0.000 0.210 247 D C -0.244 176.233 176.300 0.294 0.000 1.102 247 D CA 0.036 54.203 54.000 0.277 0.000 0.840 247 D CB 0.324 41.347 40.800 0.373 0.000 0.990 247 D HN 0.201 nan 8.370 nan 0.000 0.505 248 F N 0.390 120.357 119.950 0.029 0.000 2.615 248 F HA 0.471 4.998 4.527 0.000 0.000 0.312 248 F C -1.919 173.866 175.800 -0.024 0.000 1.119 248 F CA -0.984 56.937 58.000 -0.133 0.000 0.979 248 F CB 1.720 40.513 39.000 -0.344 0.000 1.266 248 F HN -0.255 nan 8.300 nan 0.000 0.444 249 L N 6.347 127.234 121.223 -0.561 0.000 2.343 249 L HA 0.382 4.723 4.340 0.001 0.000 0.278 249 L C -1.591 175.158 176.870 -0.202 0.000 0.996 249 L CA -1.020 53.638 54.840 -0.302 0.000 0.831 249 L CB 1.625 43.495 42.059 -0.315 0.000 1.232 249 L HN 0.527 nan 8.230 nan 0.000 0.413 250 Y N 3.729 123.944 120.300 -0.142 0.000 2.331 250 Y HA 0.492 5.042 4.550 0.000 0.000 0.338 250 Y C -1.086 174.563 175.900 -0.419 0.000 0.976 250 Y CA -1.026 57.053 58.100 -0.035 0.000 1.137 250 Y CB 0.782 39.223 38.460 -0.031 0.000 1.172 250 Y HN 0.317 nan 8.280 nan 0.000 0.478 251 Y N 2.720 122.654 120.300 -0.610 0.000 2.420 251 Y HA 0.217 4.768 4.550 0.001 0.000 0.334 251 Y C 1.544 176.965 175.900 -0.799 0.000 1.094 251 Y CA -0.100 57.568 58.100 -0.721 0.000 1.126 251 Y CB 1.853 40.079 38.460 -0.391 0.000 1.217 251 Y HN 0.657 nan 8.280 nan 0.000 0.462 252 S N 0.415 115.794 115.700 -0.535 0.000 2.474 252 S HA -0.084 4.386 4.470 0.001 0.000 0.235 252 S C 0.059 174.644 174.600 -0.025 0.000 0.997 252 S CA 1.109 59.170 58.200 -0.230 0.000 0.949 252 S CB -0.752 62.387 63.200 -0.102 0.000 0.766 252 S HN 0.845 nan 8.310 nan 0.000 0.517 253 N N -0.737 117.959 118.700 -0.006 0.000 2.710 253 N HA 0.367 5.107 4.740 0.001 0.000 0.257 253 N C -1.937 173.566 175.510 -0.011 0.000 1.327 253 N CA -0.801 52.295 53.050 0.075 0.000 0.861 253 N CB 0.398 38.931 38.487 0.077 0.000 1.532 253 N HN -0.206 nan 8.380 nan 0.000 0.499 257 A N 2.091 124.487 122.820 -0.707 0.000 1.902 257 A HA 0.221 4.542 4.320 0.001 0.000 0.217 257 A C 2.513 179.689 177.584 -0.679 0.000 1.181 257 A CA 2.597 53.856 52.037 -1.298 0.000 0.623 257 A CB -0.759 17.782 19.000 -0.765 0.000 0.818 257 A HN 0.676 nan 8.150 nan 0.000 0.443 258 A N -0.412 122.185 122.820 -0.372 0.000 1.908 258 A HA 0.084 4.405 4.320 0.001 0.000 0.218 258 A C 2.411 179.882 177.584 -0.188 0.000 1.181 258 A CA 2.002 53.906 52.037 -0.222 0.000 0.627 258 A CB -1.397 17.515 19.000 -0.146 0.000 0.818 258 A HN 0.737 nan 8.150 nan 0.000 0.445 259 G N -0.699 107.984 108.800 -0.195 0.000 2.418 259 G HA2 0.029 3.990 3.960 0.001 0.000 0.217 259 G HA3 0.029 3.990 3.960 0.001 0.000 0.217 259 G C 1.510 176.358 174.900 -0.087 0.000 1.158 259 G CA 1.241 46.268 45.100 -0.121 0.000 0.771 259 G HN 0.715 nan 8.290 nan 0.000 0.545 260 G N 0.700 109.399 108.800 -0.167 0.000 2.408 260 G HA2 -0.093 3.868 3.960 0.001 0.000 0.217 260 G HA3 -0.093 3.868 3.960 0.001 0.000 0.217 260 G C 1.731 176.632 174.900 0.002 0.000 1.150 260 G CA 0.986 46.068 45.100 -0.031 0.000 0.776 260 G HN 0.414 nan 8.290 nan 0.000 0.542 261 L N 0.663 121.818 121.223 -0.114 0.000 1.989 261 L HA 0.019 4.359 4.340 0.001 0.000 0.211 261 L C 2.708 179.560 176.870 -0.030 0.000 1.071 261 L CA 1.556 56.352 54.840 -0.073 0.000 0.749 261 L CB -0.497 41.499 42.059 -0.106 0.000 0.890 261 L HN 0.204 nan 8.230 nan 0.000 0.431 262 L N -1.644 119.562 121.223 -0.028 0.000 2.127 262 L HA -0.248 4.093 4.340 0.001 0.000 0.211 262 L C 2.530 179.409 176.870 0.014 0.000 1.089 262 L CA 1.582 56.414 54.840 -0.013 0.000 0.757 262 L CB -0.902 41.149 42.059 -0.013 0.000 0.899 262 L HN 0.418 nan 8.230 nan 0.000 0.434 263 Y N 0.561 120.829 120.300 -0.053 0.000 2.184 263 Y HA -0.205 4.346 4.550 0.001 0.000 0.290 263 Y C 2.303 178.185 175.900 -0.030 0.000 1.129 263 Y CA 1.241 59.318 58.100 -0.039 0.000 1.144 263 Y CB -0.109 38.328 38.460 -0.038 0.000 0.995 263 Y HN -0.082 nan 8.280 nan 0.000 0.513 264 L N 0.314 121.500 121.223 -0.061 0.000 2.012 264 L HA -0.265 4.075 4.340 0.001 0.000 0.210 264 L C 2.491 179.263 176.870 -0.163 0.000 1.073 264 L CA 1.716 56.479 54.840 -0.128 0.000 0.748 264 L CB -1.377 40.682 42.059 -0.001 0.000 0.891 264 L HN 0.323 nan 8.230 nan 0.000 0.431 265 L N -1.096 120.064 121.223 -0.105 0.000 2.042 265 L HA -0.251 4.089 4.340 0.001 0.000 0.210 265 L C 2.544 179.343 176.870 -0.118 0.000 1.076 265 L CA 1.382 56.169 54.840 -0.088 0.000 0.749 265 L CB -0.525 41.500 42.059 -0.057 0.000 0.893 265 L HN 0.387 nan 8.230 nan 0.000 0.432 266 E N -0.309 119.799 120.200 -0.154 0.000 2.118 266 E HA -0.235 4.116 4.350 0.001 0.000 0.195 266 E C 1.943 178.419 176.600 -0.208 0.000 0.992 266 E CA 0.903 57.208 56.400 -0.160 0.000 0.804 266 E CB 0.191 29.795 29.700 -0.159 0.000 0.741 266 E HN 0.392 nan 8.360 nan 0.000 0.458 267 Q N -0.868 118.736 119.800 -0.326 0.000 2.482 267 Q HA 0.018 4.359 4.340 0.001 0.000 0.209 267 Q C 1.065 176.970 176.000 -0.160 0.000 0.961 267 Q CA 0.839 56.467 55.803 -0.291 0.000 0.945 267 Q CB 0.702 29.180 28.738 -0.433 0.000 1.012 267 Q HN 0.465 nan 8.270 nan 0.000 0.515 268 G N 1.363 110.088 108.800 -0.126 0.000 2.168 268 G HA2 -0.290 3.671 3.960 0.001 0.000 0.257 268 G HA3 -0.290 3.671 3.960 0.001 0.000 0.257 268 G C 0.240 175.106 174.900 -0.058 0.000 0.997 268 G CA 0.141 45.196 45.100 -0.075 0.000 0.708 268 G HN 0.379 nan 8.290 nan 0.000 0.520 269 I N 0.884 121.413 120.570 -0.069 0.000 2.529 269 I HA 0.123 4.294 4.170 0.001 0.000 0.284 269 I C 0.561 176.669 176.117 -0.015 0.000 1.082 269 I CA -0.431 60.847 61.300 -0.036 0.000 1.406 269 I CB 0.733 38.711 38.000 -0.036 0.000 1.405 269 I HN 0.053 nan 8.210 nan 0.000 0.548 270 D N 7.645 128.048 120.400 0.005 0.000 2.358 270 D HA 0.136 4.777 4.640 0.001 0.000 0.258 270 D C -0.679 175.643 176.300 0.037 0.000 1.223 270 D CA -0.046 53.966 54.000 0.020 0.000 0.886 270 D CB 0.645 41.462 40.800 0.028 0.000 1.120 270 D HN 0.122 nan 8.370 nan 0.000 0.482 271 I N 6.969 127.560 120.570 0.034 0.000 2.362 271 I HA 0.199 4.370 4.170 0.001 0.000 0.289 271 I C -1.531 174.629 176.117 0.071 0.000 0.994 271 I CA -2.376 58.953 61.300 0.049 0.000 1.158 271 I CB 1.418 39.431 38.000 0.022 0.000 1.315 271 I HN 0.293 nan 8.210 nan 0.000 0.451 272 P HA 0.113 nan 4.420 nan 0.000 0.262 272 P C 1.268 178.683 177.300 0.192 0.000 1.304 272 P CA 0.167 63.377 63.100 0.183 0.000 0.859 272 P CB 0.693 32.562 31.700 0.283 0.000 1.310 273 G N 1.539 110.411 108.800 0.119 0.000 2.599 273 G HA2 -0.329 3.632 3.960 0.001 0.000 0.219 273 G HA3 -0.329 3.632 3.960 0.001 0.000 0.219 273 G C 1.570 176.536 174.900 0.111 0.000 1.193 273 G CA 1.081 46.237 45.100 0.095 0.000 0.778 273 G HN 0.403 nan 8.290 nan 0.000 0.589 274 Q N -0.830 119.032 119.800 0.104 0.000 2.287 274 Q HA 0.278 4.619 4.340 0.001 0.000 0.201 274 Q C 0.318 176.407 176.000 0.149 0.000 0.946 274 Q CA 0.237 56.103 55.803 0.106 0.000 0.868 274 Q CB 0.251 29.029 28.738 0.066 0.000 0.967 274 Q HN 0.460 nan 8.270 nan 0.000 0.516 275 I N 0.857 121.502 120.570 0.125 0.000 2.533 275 I HA 0.437 4.607 4.170 0.001 0.000 0.290 275 I C -0.160 175.969 176.117 0.020 0.000 1.056 275 I CA -1.062 60.290 61.300 0.087 0.000 1.057 275 I CB 2.117 40.125 38.000 0.014 0.000 1.240 275 I HN 0.072 nan 8.210 nan 0.000 0.423 276 G N 5.574 114.308 108.800 -0.110 0.000 2.437 276 G HA2 0.789 4.750 3.960 0.001 0.000 0.319 276 G HA3 0.789 4.750 3.960 0.001 0.000 0.319 276 G C -1.105 173.156 174.900 -1.065 0.000 1.158 276 G CA -0.316 44.588 45.100 -0.326 0.000 0.899 276 G HN 0.318 nan 8.290 nan 0.000 0.502 277 L N -0.084 120.725 121.223 -0.691 0.000 2.424 277 L HA 0.849 5.189 4.340 0.001 0.000 0.258 277 L C 0.036 176.881 176.870 -0.042 0.000 0.995 277 L CA -0.661 53.868 54.840 -0.517 0.000 0.821 277 L CB 2.253 44.222 42.059 -0.151 0.000 1.383 277 L HN 0.900 nan 8.230 nan 0.000 0.410 278 A N 0.024 122.963 122.820 0.199 0.000 2.566 278 A HA 0.901 5.222 4.320 0.001 0.000 0.297 278 A C -0.639 177.180 177.584 0.391 0.000 1.059 278 A CA 0.154 52.427 52.037 0.393 0.000 0.691 278 A CB 1.522 20.899 19.000 0.629 0.000 1.282 278 A HN 0.859 nan 8.150 nan 0.000 0.401 279 G N -0.457 108.497 108.800 0.257 0.000 3.257 279 G HA2 0.793 4.754 3.960 0.001 0.000 0.205 279 G HA3 0.793 4.754 3.960 0.001 0.000 0.205 279 G C -1.369 173.699 174.900 0.279 0.000 1.234 279 G CA -0.560 44.637 45.100 0.163 0.000 0.918 279 G HN 1.498 nan 8.290 nan 0.000 0.602 280 F N -0.508 119.456 119.950 0.024 0.000 2.665 280 F HA 0.478 5.006 4.527 0.001 0.000 0.308 280 F C 0.281 176.096 175.800 0.024 0.000 1.112 280 F CA -0.581 57.453 58.000 0.057 0.000 0.972 280 F CB 1.846 40.896 39.000 0.083 0.000 1.295 280 F HN 0.491 nan 8.300 nan 0.000 0.440 281 N N 2.063 120.163 118.700 -1.000 0.000 2.937 281 N HA -0.219 4.522 4.740 0.001 0.000 0.164 281 N C -0.194 175.084 175.510 -0.387 0.000 1.540 281 N CA 0.962 53.583 53.050 -0.716 0.000 2.026 281 N CB -0.941 37.350 38.487 -0.327 0.000 1.162 281 N HN 0.825 nan 8.380 nan 0.000 0.781 282 N N 0.727 119.275 118.700 -0.254 0.000 2.714 282 N HA -0.172 4.569 4.740 0.001 0.000 0.253 282 N C -0.269 175.167 175.510 -0.122 0.000 1.024 282 N CA 0.944 53.904 53.050 -0.151 0.000 0.726 282 N CB -1.193 37.212 38.487 -0.138 0.000 0.908 282 N HN 0.508 nan 8.380 nan 0.000 0.542 283 V N -1.992 117.856 119.914 -0.110 0.000 3.051 283 V HA 0.228 4.348 4.120 0.001 0.000 0.306 283 V C 1.725 177.783 176.094 -0.061 0.000 1.083 283 V CA 0.112 62.361 62.300 -0.084 0.000 1.104 283 V CB 1.582 33.361 31.823 -0.073 0.000 1.027 283 V HN 0.392 nan 8.190 nan 0.000 0.483 284 E N 1.235 121.407 120.200 -0.048 0.000 2.085 284 E HA -0.240 4.110 4.350 0.001 0.000 0.194 284 E C 1.786 178.367 176.600 -0.032 0.000 0.994 284 E CA 2.131 58.510 56.400 -0.035 0.000 0.801 284 E CB -0.087 29.597 29.700 -0.027 0.000 0.743 284 E HN 0.866 nan 8.360 nan 0.000 0.453 285 L N 0.596 121.799 121.223 -0.034 0.000 2.211 285 L HA -0.237 4.104 4.340 0.001 0.000 0.216 285 L C 2.364 179.212 176.870 -0.037 0.000 1.092 285 L CA 0.976 55.796 54.840 -0.034 0.000 0.767 285 L CB -0.216 41.821 42.059 -0.037 0.000 0.894 285 L HN 0.150 nan 8.230 nan 0.000 0.437 286 L N -0.387 120.811 121.223 -0.042 0.000 2.191 286 L HA -0.193 4.147 4.340 0.001 0.000 0.212 286 L C 2.530 179.383 176.870 -0.028 0.000 1.103 286 L CA 1.471 56.287 54.840 -0.040 0.000 0.769 286 L CB -0.735 41.299 42.059 -0.043 0.000 0.908 286 L HN 0.411 nan 8.230 nan 0.000 0.438 287 Q N -1.117 118.669 119.800 -0.024 0.000 2.369 287 Q HA 0.052 4.393 4.340 0.001 0.000 0.206 287 Q C 1.841 177.832 176.000 -0.014 0.000 0.963 287 Q CA 1.126 56.919 55.803 -0.016 0.000 0.894 287 Q CB -0.294 28.435 28.738 -0.014 0.000 0.965 287 Q HN 0.505 nan 8.270 nan 0.000 0.475 288 G N -0.279 108.510 108.800 -0.018 0.000 3.337 288 G HA2 0.311 4.271 3.960 0.001 0.000 0.246 288 G HA3 0.311 4.271 3.960 0.001 0.000 0.246 288 G C 0.289 175.178 174.900 -0.019 0.000 1.131 288 G CA -0.209 44.881 45.100 -0.017 0.000 0.773 288 G HN 0.082 nan 8.290 nan 0.000 0.544 289 L N 0.695 121.905 121.223 -0.022 0.000 2.360 289 L HA 0.330 4.670 4.340 0.001 0.000 0.271 289 L C -0.726 176.133 176.870 -0.018 0.000 1.057 289 L CA -1.974 52.851 54.840 -0.025 0.000 0.803 289 L CB 1.772 43.810 42.059 -0.035 0.000 1.207 289 L HN -0.095 nan 8.230 nan 0.000 0.445 290 P HA -0.068 nan 4.420 nan 0.000 0.225 290 P C -0.002 177.293 177.300 -0.009 0.000 1.148 290 P CA 1.116 64.208 63.100 -0.013 0.000 0.779 290 P CB 0.329 32.019 31.700 -0.017 0.000 0.780 291 R N -0.141 120.353 120.500 -0.010 0.000 2.725 291 R HA 0.387 4.727 4.340 0.001 0.000 0.277 291 R C -0.194 176.106 176.300 0.001 0.000 0.987 291 R CA -0.837 55.263 56.100 -0.001 0.000 0.901 291 R CB 1.563 31.862 30.300 -0.002 0.000 1.207 291 R HN -0.035 nan 8.270 nan 0.000 0.463 292 K N 2.195 122.605 120.400 0.017 0.000 2.273 292 K HA 0.316 4.636 4.320 0.001 0.000 0.287 292 K C 0.054 176.674 176.600 0.034 0.000 1.089 292 K CA -0.299 56.002 56.287 0.022 0.000 0.909 292 K CB 0.737 33.258 32.500 0.035 0.000 1.123 292 K HN 0.307 nan 8.250 nan 0.000 0.473 293 L N 2.973 124.204 121.223 0.013 0.000 2.455 293 L HA 0.067 4.407 4.340 0.001 0.000 0.272 293 L C 0.516 177.418 176.870 0.054 0.000 1.174 293 L CA -0.213 54.638 54.840 0.018 0.000 0.869 293 L CB 0.723 42.765 42.059 -0.028 0.000 1.130 293 L HN 0.693 nan 8.230 nan 0.000 0.474 294 A N 3.526 126.408 122.820 0.103 0.000 2.462 294 A HA 0.500 4.820 4.320 0.001 0.000 0.243 294 A C 0.157 177.811 177.584 0.118 0.000 1.076 294 A CA 0.293 52.410 52.037 0.133 0.000 0.773 294 A CB 0.718 19.855 19.000 0.229 0.000 1.010 294 A HN 0.726 nan 8.150 nan 0.000 0.493 298 A N 1.594 124.194 122.820 -0.366 0.000 2.235 298 A HA 0.189 4.509 4.320 0.001 0.000 0.208 298 A C 1.317 178.847 177.584 -0.090 0.000 1.172 298 A CA 0.712 52.598 52.037 -0.252 0.000 0.786 298 A CB -0.597 18.215 19.000 -0.314 0.000 0.804 298 A HN 0.934 nan 8.150 nan 0.000 0.479 299 C N -0.903 118.342 119.300 -0.091 0.000 4.365 299 C HA -0.223 4.237 4.460 0.001 0.000 0.299 299 C C 1.969 176.937 174.990 -0.037 0.000 1.409 299 C CA 0.814 59.805 59.018 -0.046 0.000 2.007 299 C CB -3.064 24.666 27.740 -0.017 0.000 1.264 299 C HN 0.866 nan 8.230 nan 0.000 0.777 300 R N -0.034 120.426 120.500 -0.066 0.000 2.083 300 R HA -0.084 4.256 4.340 0.001 0.000 0.237 300 R C 1.978 178.265 176.300 -0.021 0.000 1.137 300 R CA 1.861 57.924 56.100 -0.062 0.000 0.951 300 R CB -0.343 29.888 30.300 -0.115 0.000 0.851 300 R HN 0.532 nan 8.270 nan 0.000 0.434 301 L N 1.683 122.893 121.223 -0.022 0.000 2.017 301 L HA -0.126 4.214 4.340 0.001 0.000 0.208 301 L C 1.812 178.687 176.870 0.008 0.000 1.073 301 L CA 1.902 56.740 54.840 -0.003 0.000 0.745 301 L CB -0.368 41.686 42.059 -0.008 0.000 0.894 301 L HN 0.066 nan 8.230 nan 0.000 0.432 302 E N -0.061 120.142 120.200 0.004 0.000 2.077 302 E HA -0.195 4.156 4.350 0.001 0.000 0.193 302 E C 2.221 178.834 176.600 0.022 0.000 0.989 302 E CA 1.805 58.211 56.400 0.011 0.000 0.800 302 E CB -0.425 29.279 29.700 0.007 0.000 0.746 302 E HN 0.548 nan 8.360 nan 0.000 0.452 303 I N 0.448 121.034 120.570 0.027 0.000 2.208 303 I HA -0.229 3.942 4.170 0.001 0.000 0.245 303 I C 2.294 178.444 176.117 0.055 0.000 1.097 303 I CA 1.391 62.718 61.300 0.046 0.000 1.363 303 I CB -0.584 37.451 38.000 0.059 0.000 1.051 303 I HN 0.215 nan 8.210 nan 0.000 0.413 304 G N 0.492 109.325 108.800 0.054 0.000 2.404 304 G HA2 -0.202 3.759 3.960 0.001 0.000 0.215 304 G HA3 -0.202 3.759 3.960 0.001 0.000 0.215 304 G C 1.804 176.731 174.900 0.044 0.000 1.174 304 G CA 0.334 45.470 45.100 0.060 0.000 0.780 304 G HN 0.272 nan 8.290 nan 0.000 0.537 305 R N 0.098 120.618 120.500 0.033 0.000 2.073 305 R HA -0.001 4.340 4.340 0.001 0.000 0.234 305 R C 2.607 178.924 176.300 0.027 0.000 1.134 305 R CA 1.477 57.593 56.100 0.027 0.000 0.952 305 R CB -0.237 30.075 30.300 0.020 0.000 0.850 305 R HN 0.226 nan 8.270 nan 0.000 0.433 306 K N 0.139 120.556 120.400 0.028 0.000 2.147 306 K HA -0.072 4.249 4.320 0.001 0.000 0.205 306 K C 1.988 178.607 176.600 0.031 0.000 1.049 306 K CA 1.243 57.547 56.287 0.028 0.000 0.936 306 K CB -0.017 32.500 32.500 0.028 0.000 0.722 306 K HN 0.175 nan 8.250 nan 0.000 0.446 307 A N 0.651 123.494 122.820 0.039 0.000 1.898 307 A HA -0.070 4.251 4.320 0.001 0.000 0.216 307 A C 2.237 179.840 177.584 0.032 0.000 1.181 307 A CA 1.756 53.818 52.037 0.040 0.000 0.620 307 A CB -0.634 18.398 19.000 0.053 0.000 0.819 307 A HN 0.353 nan 8.150 nan 0.000 0.442 308 A N -0.737 122.102 122.820 0.031 0.000 2.066 308 A HA -0.040 4.281 4.320 0.001 0.000 0.218 308 A C 1.886 179.482 177.584 0.021 0.000 1.157 308 A CA 1.482 53.534 52.037 0.025 0.000 0.670 308 A CB -0.359 18.656 19.000 0.026 0.000 0.804 308 A HN 0.638 nan 8.150 nan 0.000 0.453 309 E N -0.404 119.809 120.200 0.021 0.000 2.047 309 E HA -0.153 4.197 4.350 0.001 0.000 0.191 309 E C 1.623 178.233 176.600 0.017 0.000 0.987 309 E CA 1.151 57.561 56.400 0.018 0.000 0.799 309 E CB -0.168 29.543 29.700 0.018 0.000 0.752 309 E HN 0.542 nan 8.360 nan 0.000 0.449 310 I N 1.110 121.691 120.570 0.019 0.000 2.058 310 I HA -0.319 3.852 4.170 0.001 0.000 0.235 310 I C 2.243 178.368 176.117 0.015 0.000 1.053 310 I CA 1.330 62.640 61.300 0.017 0.000 1.313 310 I CB -0.446 37.566 38.000 0.020 0.000 1.039 310 I HN 0.203 nan 8.210 nan 0.000 0.396 311 I N 0.357 120.936 120.570 0.015 0.000 2.229 311 I HA -0.405 3.766 4.170 0.001 0.000 0.250 311 I C 2.547 178.671 176.117 0.011 0.000 1.096 311 I CA 1.540 62.847 61.300 0.012 0.000 1.358 311 I CB -0.745 37.263 38.000 0.013 0.000 1.047 311 I HN 0.304 nan 8.210 nan 0.000 0.422 312 A N 1.023 123.850 122.820 0.012 0.000 1.855 312 A HA -0.203 4.118 4.320 0.001 0.000 0.215 312 A C 2.356 179.946 177.584 0.009 0.000 1.191 312 A CA 1.609 53.652 52.037 0.011 0.000 0.613 312 A CB -0.404 18.603 19.000 0.012 0.000 0.829 312 A HN 0.340 nan 8.150 nan 0.000 0.442 313 K N -0.847 119.559 120.400 0.010 0.000 2.002 313 K HA -0.108 4.212 4.320 0.001 0.000 0.209 313 K C 2.244 178.849 176.600 0.008 0.000 1.048 313 K CA 1.145 57.438 56.287 0.009 0.000 0.930 313 K CB -0.267 32.239 32.500 0.010 0.000 0.714 313 K HN 0.173 nan 8.250 nan 0.000 0.438 314 R N 0.841 121.346 120.500 0.008 0.000 2.140 314 R HA -0.165 4.175 4.340 0.001 0.000 0.250 314 R C 2.171 178.474 176.300 0.006 0.000 1.150 314 R CA 1.361 57.465 56.100 0.007 0.000 0.966 314 R CB -0.754 29.550 30.300 0.007 0.000 0.869 314 R HN 0.161 nan 8.270 nan 0.000 0.445 315 L N 0.618 121.844 121.223 0.006 0.000 2.341 315 L HA -0.008 4.332 4.340 0.001 0.000 0.214 315 L C 2.110 178.983 176.870 0.005 0.000 1.115 315 L CA 1.298 56.141 54.840 0.005 0.000 0.820 315 L CB -0.346 41.716 42.059 0.006 0.000 0.944 315 L HN 0.167 nan 8.230 nan 0.000 0.452 316 E N -0.909 119.294 120.200 0.006 0.000 2.014 316 E HA -0.098 4.253 4.350 0.001 0.000 0.190 316 E C 0.396 176.999 176.600 0.005 0.000 0.980 316 E CA 0.734 57.137 56.400 0.005 0.000 0.807 316 E CB 0.197 29.901 29.700 0.006 0.000 0.770 316 E HN 0.180 nan 8.360 nan 0.000 0.451 317 D N -0.163 120.240 120.400 0.005 0.000 2.472 317 D HA 0.122 4.762 4.640 0.001 0.000 0.234 317 D C -2.110 174.192 176.300 0.005 0.000 1.088 317 D CA -2.308 51.694 54.000 0.005 0.000 0.882 317 D CB 1.408 42.211 40.800 0.005 0.000 1.037 317 D HN -0.217 nan 8.370 nan 0.000 0.520 318 P HA -0.145 nan 4.420 nan 0.000 0.216 318 P C 0.631 177.934 177.300 0.004 0.000 1.154 318 P CA 1.017 64.119 63.100 0.003 0.000 0.865 318 P CB 0.365 32.067 31.700 0.003 0.000 0.789 319 E N -0.909 119.294 120.200 0.004 0.000 2.438 319 E HA 0.088 4.438 4.350 0.001 0.000 0.192 319 E C 1.666 178.269 176.600 0.005 0.000 1.110 319 E CA 0.264 56.667 56.400 0.004 0.000 0.893 319 E CB -0.750 28.952 29.700 0.004 0.000 0.990 319 E HN 0.104 nan 8.360 nan 0.000 0.490 320 A N 1.850 124.673 122.820 0.005 0.000 1.900 320 A HA -0.333 3.987 4.320 0.001 0.000 0.250 320 A C 0.934 178.522 177.584 0.006 0.000 2.132 320 A CA 2.167 54.208 52.037 0.006 0.000 0.861 320 A CB -0.581 18.423 19.000 0.007 0.000 0.830 320 A HN 0.373 nan 8.150 nan 0.000 0.499 321 E N -2.905 117.299 120.200 0.007 0.000 2.346 321 E HA -0.090 4.261 4.350 0.001 0.000 0.200 321 E C -0.761 175.843 176.600 0.008 0.000 1.331 321 E CA 0.878 57.282 56.400 0.007 0.000 0.668 321 E CB -1.526 28.177 29.700 0.006 0.000 1.157 321 E HN 0.921 nan 8.360 nan 0.000 0.393 322 I N -0.138 120.437 120.570 0.009 0.000 3.279 322 I HA 0.373 4.544 4.170 0.001 0.000 0.315 322 I C -0.497 175.627 176.117 0.011 0.000 1.187 322 I CA -0.841 60.465 61.300 0.010 0.000 0.953 322 I CB 1.711 39.717 38.000 0.010 0.000 1.279 322 I HN 0.219 nan 8.210 nan 0.000 0.465 323 E N 0.548 120.756 120.200 0.012 0.000 2.414 323 E HA 0.121 4.471 4.350 0.001 0.000 0.263 323 E C -0.083 176.527 176.600 0.016 0.000 1.000 323 E CA 0.877 57.286 56.400 0.014 0.000 0.914 323 E CB 0.616 30.324 29.700 0.014 0.000 0.948 323 E HN 0.726 nan 8.360 nan 0.000 0.444 324 T N 1.663 116.228 114.554 0.017 0.000 2.987 324 T HA 0.179 4.530 4.350 0.001 0.000 0.248 324 T C 0.671 175.385 174.700 0.024 0.000 0.997 324 T CA -0.335 61.776 62.100 0.019 0.000 1.013 324 T CB 0.234 69.113 68.868 0.018 0.000 1.077 324 T HN 0.346 nan 8.240 nan 0.000 0.483 325 R N 1.198 121.712 120.500 0.023 0.000 2.278 325 R HA 0.567 4.908 4.340 0.001 0.000 0.322 325 R C -1.446 174.869 176.300 0.026 0.000 1.058 325 R CA -0.518 55.598 56.100 0.027 0.000 0.991 325 R CB 0.504 30.819 30.300 0.026 0.000 1.140 325 R HN 0.243 nan 8.270 nan 0.000 0.518 326 I N 1.568 122.155 120.570 0.030 0.000 2.336 326 I HA 0.183 4.354 4.170 0.001 0.000 0.292 326 I C 0.277 176.412 176.117 0.030 0.000 0.991 326 I CA 0.023 61.339 61.300 0.027 0.000 1.227 326 I CB 2.134 40.150 38.000 0.027 0.000 1.366 326 I HN 0.339 nan 8.210 nan 0.000 0.466 327 T N 7.171 121.740 114.554 0.025 0.000 2.791 327 T HA 0.594 4.944 4.350 0.001 0.000 0.288 327 T C -0.109 174.602 174.700 0.018 0.000 0.999 327 T CA -0.478 61.636 62.100 0.023 0.000 0.952 327 T CB 0.469 69.350 68.868 0.021 0.000 0.938 327 T HN 0.233 nan 8.240 nan 0.000 0.444 328 L N 3.122 124.355 121.223 0.016 0.000 2.360 328 L HA 0.530 4.870 4.340 0.001 0.000 0.271 328 L C 0.424 177.300 176.870 0.009 0.000 1.057 328 L CA -0.712 54.136 54.840 0.013 0.000 0.803 328 L CB 1.079 43.145 42.059 0.013 0.000 1.207 328 L HN 0.618 nan 8.230 nan 0.000 0.445 329 E N 2.903 123.110 120.200 0.011 0.000 2.437 329 E HA 0.286 4.637 4.350 0.001 0.000 0.238 329 E C -2.350 174.260 176.600 0.016 0.000 0.969 329 E CA -1.522 54.887 56.400 0.014 0.000 0.759 329 E CB 0.950 30.660 29.700 0.016 0.000 1.283 329 E HN 0.403 nan 8.360 nan 0.000 0.416 330 P HA 0.210 nan 4.420 nan 0.000 0.276 330 P C -0.587 176.723 177.300 0.017 0.000 1.252 330 P CA -0.496 62.611 63.100 0.012 0.000 0.802 330 P CB 1.447 33.149 31.700 0.003 0.000 1.035 331 K N 0.326 120.730 120.400 0.007 0.000 2.166 331 K HA 0.499 4.820 4.320 0.001 0.000 0.245 331 K C 0.119 176.698 176.600 -0.035 0.000 0.967 331 K CA -0.987 55.301 56.287 0.002 0.000 0.863 331 K CB 1.229 33.739 32.500 0.018 0.000 1.107 331 K HN 0.382 nan 8.250 nan 0.000 0.436 332 I N 1.828 122.339 120.570 -0.098 0.000 2.452 332 I HA -0.012 4.158 4.170 0.001 0.000 0.287 332 I C -0.047 175.904 176.117 -0.276 0.000 1.079 332 I CA 0.175 61.336 61.300 -0.232 0.000 1.387 332 I CB 0.965 38.673 38.000 -0.486 0.000 1.404 332 I HN 0.439 nan 8.210 nan 0.000 0.522 333 S N 6.133 121.740 115.700 -0.155 0.000 2.400 333 S HA 0.161 4.632 4.470 0.001 0.000 0.295 333 S C 0.629 175.193 174.600 -0.060 0.000 1.113 333 S CA -0.478 57.688 58.200 -0.056 0.000 1.064 333 S CB 0.236 63.428 63.200 -0.015 0.000 0.990 333 S HN 0.399 nan 8.310 nan 0.000 0.502 334 Y N 3.220 123.565 120.300 0.075 0.000 2.293 334 Y HA 0.048 4.598 4.550 0.000 0.000 0.291 334 Y C 2.057 178.012 175.900 0.092 0.000 1.137 334 Y CA 0.905 59.061 58.100 0.093 0.000 1.202 334 Y CB -0.693 37.817 38.460 0.083 0.000 0.990 334 Y HN 0.963 nan 8.280 nan 0.000 0.537 335 G N 0.882 109.807 108.800 0.209 0.000 2.591 335 G HA2 -0.384 3.577 3.960 0.001 0.000 0.278 335 G HA3 -0.384 3.577 3.960 0.001 0.000 0.278 335 G C -0.047 174.943 174.900 0.150 0.000 1.293 335 G CA 0.554 45.739 45.100 0.141 0.000 0.930 335 G HN 0.499 nan 8.290 nan 0.000 0.562 336 D N -1.835 118.633 120.400 0.114 0.000 2.501 336 D HA 0.308 4.949 4.640 0.001 0.000 0.226 336 D C 1.417 177.788 176.300 0.119 0.000 1.198 336 D CA 0.921 54.985 54.000 0.107 0.000 0.830 336 D CB 0.052 40.894 40.800 0.071 0.000 1.014 336 D HN 0.830 nan 8.370 nan 0.000 0.496 337 T N -2.938 111.703 114.554 0.146 0.000 3.132 337 T HA 0.296 4.647 4.350 0.001 0.000 0.274 337 T C 0.886 175.731 174.700 0.243 0.000 1.011 337 T CA -0.401 61.785 62.100 0.143 0.000 0.899 337 T CB -0.006 68.906 68.868 0.073 0.000 1.089 337 T HN 0.233 nan 8.240 nan 0.000 0.543 338 L N -0.560 120.862 121.223 0.331 0.000 2.678 338 L HA 0.567 4.908 4.340 0.001 0.000 0.187 338 L C -0.128 177.011 176.870 0.449 0.000 1.073 338 L CA -0.455 54.685 54.840 0.499 0.000 0.883 338 L CB 0.533 42.905 42.059 0.522 0.000 1.501 338 L HN -0.089 nan 8.230 nan 0.000 0.488 339 K N 1.812 122.384 120.400 0.287 0.000 2.401 339 K HA 0.205 4.525 4.320 0.001 0.000 0.278 339 K C -0.585 176.085 176.600 0.115 0.000 1.018 339 K CA 0.038 56.407 56.287 0.137 0.000 0.981 339 K CB 0.985 33.479 32.500 -0.011 0.000 0.933 339 K HN 0.214 nan 8.250 nan 0.000 0.477 340 R N 0.000 120.536 120.500 0.059 0.000 2.786 340 R HA 0.000 4.340 4.340 0.001 0.000 0.208 340 R CA 0.000 56.121 56.100 0.035 0.000 0.921 340 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 340 R HN 0.000 nan 8.270 nan 0.000 0.535