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 2boy_1_G DATA FIRST_RESID 1 DATA SEQUENCE MSTDRTGNIV GKMIAAINAV IKDEKVSYSE YKASTGWLIS VGEKNEWPLF DATA SEQUENCE LDVFFEHAIE SVAAESNRGS QSSIQGPYFI PGAPELSIPY TMPMRDDESG DATA SEQUENCE DTLIFRGEVV DQEGAPLADV LLDMWQADAA GEYSFINPTL PDYLFRGKIR DATA SEQUENCE TDENGRFTLR TIVPAPYEIP KNGPTGALLA AAGWHAWRPA HLHWIIAKEG DATA SEQUENCE YESLTTQLYF ENGQWTGSDV ANAVKPELLL SLDKIEAXXX PHFETSYKFT DATA SEQUENCE LGKV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 nan 55.300 nan 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 S N -0.601 115.093 115.700 -0.009 0.000 2.368 2 S HA 0.058 4.528 4.470 0.000 0.000 0.224 2 S C 1.962 176.555 174.600 -0.012 0.000 1.029 2 S CA 2.791 60.984 58.200 -0.011 0.000 0.988 2 S CB -0.466 62.727 63.200 -0.011 0.000 0.838 2 S HN 1.387 nan 8.310 nan 0.000 0.462 3 T N 1.227 115.775 114.554 -0.011 0.000 2.737 3 T HA -0.091 4.259 4.350 0.000 0.000 0.265 3 T C 1.457 176.150 174.700 -0.010 0.000 1.038 3 T CA 1.375 63.468 62.100 -0.011 0.000 1.144 3 T CB -0.543 68.320 68.868 -0.010 0.000 0.866 3 T HN 0.439 nan 8.240 nan 0.000 0.434 4 D N 0.527 120.922 120.400 -0.009 0.000 2.133 4 D HA -0.102 4.539 4.640 0.000 0.000 0.195 4 D C 2.248 178.543 176.300 -0.009 0.000 0.997 4 D CA 1.064 55.059 54.000 -0.008 0.000 0.840 4 D CB -0.271 40.526 40.800 -0.006 0.000 0.947 4 D HN 0.364 nan 8.370 nan 0.000 0.452 5 R N 0.146 120.641 120.500 -0.010 0.000 2.073 5 R HA -0.064 4.276 4.340 0.000 0.000 0.229 5 R C 2.101 178.392 176.300 -0.014 0.000 1.120 5 R CA 1.397 57.491 56.100 -0.011 0.000 0.967 5 R CB -0.186 30.108 30.300 -0.010 0.000 0.862 5 R HN 0.013 nan 8.270 nan 0.000 0.436 6 T N -0.159 114.386 114.554 -0.016 0.000 2.708 6 T HA -0.083 4.267 4.350 0.000 0.000 0.266 6 T C 1.675 176.363 174.700 -0.019 0.000 1.037 6 T CA 1.424 63.512 62.100 -0.021 0.000 1.146 6 T CB -0.556 68.299 68.868 -0.022 0.000 0.865 6 T HN 0.589 nan 8.240 nan 0.000 0.435 7 G N 1.349 110.140 108.800 -0.016 0.000 2.446 7 G HA2 -0.299 3.661 3.960 0.000 0.000 0.217 7 G HA3 -0.299 3.661 3.960 0.000 0.000 0.217 7 G C 1.455 176.348 174.900 -0.012 0.000 1.168 7 G CA 0.990 46.082 45.100 -0.013 0.000 0.771 7 G HN 0.570 nan 8.290 nan 0.000 0.551 8 N N 0.142 118.836 118.700 -0.011 0.000 2.043 8 N HA -0.118 4.622 4.740 0.000 0.000 0.193 8 N C 2.342 177.845 175.510 -0.010 0.000 1.037 8 N CA 1.386 54.431 53.050 -0.009 0.000 0.851 8 N CB -0.163 38.320 38.487 -0.007 0.000 1.027 8 N HN 0.385 nan 8.380 nan 0.000 0.422 9 I N 0.571 121.132 120.570 -0.014 0.000 2.163 9 I HA -0.215 3.955 4.170 0.000 0.000 0.240 9 I C 2.322 178.426 176.117 -0.022 0.000 1.081 9 I CA 0.745 62.034 61.300 -0.018 0.000 1.353 9 I CB -0.266 37.719 38.000 -0.024 0.000 1.054 9 I HN 0.006 nan 8.210 nan 0.000 0.407 10 V N 1.130 121.029 119.914 -0.025 0.000 2.358 10 V HA -0.186 3.934 4.120 0.000 0.000 0.246 10 V C 2.618 178.702 176.094 -0.017 0.000 1.047 10 V CA 2.086 64.370 62.300 -0.027 0.000 1.035 10 V CB -1.519 30.286 31.823 -0.031 0.000 0.658 10 V HN 0.583 nan 8.190 nan 0.000 0.452 11 G N -0.149 108.643 108.800 -0.012 0.000 2.446 11 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 11 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 11 G C 1.672 176.569 174.900 -0.004 0.000 1.168 11 G CA 0.890 45.986 45.100 -0.007 0.000 0.771 11 G HN 0.461 nan 8.290 nan 0.000 0.551 12 K N -0.467 119.930 120.400 -0.004 0.000 2.097 12 K HA 0.075 4.395 4.320 0.000 0.000 0.205 12 K C 2.671 179.274 176.600 0.004 0.000 1.050 12 K CA 0.996 57.283 56.287 0.000 0.000 0.938 12 K CB -0.200 32.301 32.500 0.001 0.000 0.718 12 K HN 0.337 nan 8.250 nan 0.000 0.442 13 M N 0.373 119.973 119.600 -0.001 0.000 2.123 13 M HA -0.116 4.364 4.480 0.000 0.000 0.263 13 M C 2.179 178.486 176.300 0.012 0.000 1.069 13 M CA 1.468 56.769 55.300 0.002 0.000 1.133 13 M CB -0.277 32.311 32.600 -0.020 0.000 1.356 13 M HN 0.082 nan 8.290 nan 0.000 0.415 14 I N 0.261 120.836 120.570 0.007 0.000 2.179 14 I HA -0.275 3.895 4.170 0.000 0.000 0.242 14 I C 2.748 178.873 176.117 0.013 0.000 1.088 14 I CA 1.261 62.569 61.300 0.014 0.000 1.357 14 I CB -0.620 37.385 38.000 0.008 0.000 1.051 14 I HN 0.261 nan 8.210 nan 0.000 0.409 15 A N 0.899 123.724 122.820 0.008 0.000 1.883 15 A HA -0.250 4.070 4.320 0.000 0.000 0.217 15 A C 2.570 180.160 177.584 0.011 0.000 1.186 15 A CA 2.194 54.235 52.037 0.006 0.000 0.624 15 A CB -1.008 17.994 19.000 0.004 0.000 0.822 15 A HN 0.450 nan 8.150 nan 0.000 0.444 16 A N -0.237 122.593 122.820 0.017 0.000 1.883 16 A HA -0.145 4.175 4.320 0.000 0.000 0.217 16 A C 2.154 179.756 177.584 0.030 0.000 1.186 16 A CA 1.727 53.779 52.037 0.025 0.000 0.624 16 A CB -0.669 18.350 19.000 0.033 0.000 0.822 16 A HN 0.519 nan 8.150 nan 0.000 0.444 17 I N -0.218 120.373 120.570 0.036 0.000 2.179 17 I HA -0.290 3.881 4.170 0.000 0.000 0.242 17 I C 2.241 178.372 176.117 0.024 0.000 1.088 17 I CA 1.722 63.048 61.300 0.043 0.000 1.357 17 I CB -0.504 37.530 38.000 0.058 0.000 1.051 17 I HN 0.433 nan 8.210 nan 0.000 0.409 18 N N 0.534 119.242 118.700 0.012 0.000 2.166 18 N HA -0.148 4.592 4.740 0.000 0.000 0.186 18 N C 1.945 177.449 175.510 -0.010 0.000 1.019 18 N CA 1.030 54.076 53.050 -0.007 0.000 0.856 18 N CB -0.158 38.321 38.487 -0.014 0.000 0.993 18 N HN 0.341 nan 8.380 nan 0.000 0.426 19 A N 0.695 123.515 122.820 -0.000 0.000 1.902 19 A HA -0.104 4.216 4.320 0.000 0.000 0.217 19 A C 2.348 179.933 177.584 0.001 0.000 1.181 19 A CA 1.177 53.214 52.037 0.000 0.000 0.623 19 A CB -0.723 18.280 19.000 0.006 0.000 0.818 19 A HN 0.103 nan 8.150 nan 0.000 0.443 20 V N 0.134 120.054 119.914 0.009 0.000 2.343 20 V HA -0.265 3.855 4.120 0.000 0.000 0.247 20 V C 2.395 178.487 176.094 -0.002 0.000 1.051 20 V CA 1.929 64.235 62.300 0.010 0.000 1.036 20 V CB -0.737 31.100 31.823 0.024 0.000 0.654 20 V HN 0.568 nan 8.190 nan 0.000 0.451 21 I N -0.259 120.305 120.570 -0.010 0.000 2.208 21 I HA -0.277 3.893 4.170 0.000 0.000 0.245 21 I C 2.668 178.761 176.117 -0.039 0.000 1.097 21 I CA 1.781 63.063 61.300 -0.030 0.000 1.363 21 I CB -0.382 37.587 38.000 -0.051 0.000 1.051 21 I HN 0.263 nan 8.210 nan 0.000 0.413 22 K N 0.582 120.962 120.400 -0.034 0.000 2.025 22 K HA -0.248 4.072 4.320 0.000 0.000 0.207 22 K C 1.919 178.507 176.600 -0.021 0.000 1.049 22 K CA 1.822 58.089 56.287 -0.032 0.000 0.933 22 K CB -0.284 32.200 32.500 -0.027 0.000 0.714 22 K HN 0.342 nan 8.250 nan 0.000 0.438 23 D N 0.639 121.032 120.400 -0.012 0.000 2.097 23 D HA -0.170 4.470 4.640 0.000 0.000 0.195 23 D C 1.041 177.337 176.300 -0.007 0.000 0.989 23 D CA 1.089 55.085 54.000 -0.006 0.000 0.827 23 D CB 0.237 41.038 40.800 0.001 0.000 0.966 23 D HN 0.216 nan 8.370 nan 0.000 0.456 24 E N 0.368 120.563 120.200 -0.008 0.000 2.489 24 E HA -0.024 4.326 4.350 0.000 0.000 0.193 24 E C 0.173 176.764 176.600 -0.015 0.000 1.057 24 E CA 0.008 56.402 56.400 -0.009 0.000 0.866 24 E CB 0.343 30.038 29.700 -0.008 0.000 0.916 24 E HN 0.241 nan 8.360 nan 0.000 0.500 25 K N 0.279 120.666 120.400 -0.022 0.000 3.257 25 K HA -0.147 4.173 4.320 0.000 0.000 0.270 25 K C -0.207 176.374 176.600 -0.031 0.000 0.984 25 K CA 0.247 56.517 56.287 -0.028 0.000 0.739 25 K CB -2.659 29.831 32.500 -0.017 0.000 1.351 25 K HN 0.012 nan 8.250 nan 0.000 0.463 26 V N 1.683 121.573 119.914 -0.040 0.000 2.617 26 V HA -0.041 4.079 4.120 0.000 0.000 0.304 26 V C 1.498 177.558 176.094 -0.056 0.000 1.040 26 V CA 0.543 62.821 62.300 -0.037 0.000 1.149 26 V CB 1.075 32.879 31.823 -0.031 0.000 0.914 26 V HN 0.605 nan 8.190 nan 0.000 0.487 27 S N 3.819 119.509 115.700 -0.016 0.000 2.693 27 S HA 0.383 4.853 4.470 0.000 0.000 0.276 27 S C 0.665 175.287 174.600 0.036 0.000 1.192 27 S CA -0.464 57.742 58.200 0.008 0.000 0.994 27 S CB 0.599 63.830 63.200 0.051 0.000 1.012 27 S HN 0.529 nan 8.310 nan 0.000 0.550 28 Y N 0.502 120.834 120.300 0.053 0.000 2.242 28 Y HA -0.100 4.450 4.550 0.000 0.000 0.291 28 Y C 3.138 179.119 175.900 0.134 0.000 1.137 28 Y CA 1.770 59.934 58.100 0.107 0.000 1.181 28 Y CB -0.234 38.266 38.460 0.068 0.000 0.989 28 Y HN 0.803 nan 8.280 nan 0.000 0.527 29 S N -0.044 115.801 115.700 0.242 0.000 2.402 29 S HA -0.197 4.273 4.470 0.000 0.000 0.229 29 S C 1.726 176.394 174.600 0.112 0.000 1.021 29 S CA 1.571 59.861 58.200 0.150 0.000 0.974 29 S CB -0.213 63.043 63.200 0.093 0.000 0.800 29 S HN 0.534 nan 8.310 nan 0.000 0.484 30 E N -0.846 119.414 120.200 0.100 0.000 2.152 30 E HA -0.100 4.250 4.350 0.000 0.000 0.192 30 E C 1.728 178.384 176.600 0.095 0.000 0.983 30 E CA 1.108 57.543 56.400 0.058 0.000 0.818 30 E CB -0.243 29.475 29.700 0.030 0.000 0.758 30 E HN 0.735 nan 8.360 nan 0.000 0.467 31 Y N 1.861 122.169 120.300 0.013 0.000 2.163 31 Y HA -0.245 4.305 4.550 0.000 0.000 0.288 31 Y C 2.330 178.269 175.900 0.064 0.000 1.136 31 Y CA 1.478 59.589 58.100 0.018 0.000 1.147 31 Y CB -0.154 38.291 38.460 -0.025 0.000 0.987 31 Y HN -0.249 nan 8.280 nan 0.000 0.509 32 K N 0.157 120.594 120.400 0.063 0.000 2.057 32 K HA -0.070 4.250 4.320 0.000 0.000 0.207 32 K C 2.487 179.062 176.600 -0.042 0.000 1.049 32 K CA 0.971 57.242 56.287 -0.027 0.000 0.931 32 K CB -1.325 31.217 32.500 0.069 0.000 0.714 32 K HN 0.585 nan 8.250 nan 0.000 0.440 33 A N 0.861 123.680 122.820 -0.000 0.000 1.933 33 A HA -0.143 4.177 4.320 0.000 0.000 0.218 33 A C 2.358 179.951 177.584 0.015 0.000 1.175 33 A CA 2.158 54.199 52.037 0.005 0.000 0.628 33 A CB -0.670 18.329 19.000 -0.003 0.000 0.814 33 A HN 0.409 nan 8.150 nan 0.000 0.444 34 S N -0.595 115.095 115.700 -0.017 0.000 2.387 34 S HA -0.100 4.370 4.470 0.000 0.000 0.226 34 S C 2.012 176.639 174.600 0.045 0.000 1.026 34 S CA 1.572 59.782 58.200 0.016 0.000 0.972 34 S CB -0.456 62.734 63.200 -0.016 0.000 0.814 34 S HN 0.686 nan 8.310 nan 0.000 0.477 35 T N 1.713 116.205 114.554 -0.103 0.000 2.708 35 T HA -0.065 4.285 4.350 0.000 0.000 0.266 35 T C 2.085 176.771 174.700 -0.023 0.000 1.037 35 T CA 1.425 63.454 62.100 -0.117 0.000 1.146 35 T CB -0.831 67.883 68.868 -0.257 0.000 0.865 35 T HN 0.549 nan 8.240 nan 0.000 0.435 36 G N -0.357 108.439 108.800 -0.007 0.000 2.418 36 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 36 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 36 G C 1.365 176.282 174.900 0.029 0.000 1.158 36 G CA 0.672 45.777 45.100 0.008 0.000 0.771 36 G HN 0.583 nan 8.290 nan 0.000 0.545 37 W N 1.076 122.312 121.300 -0.107 0.000 2.355 37 W HA 0.020 4.681 4.660 0.000 0.000 0.309 37 W C 2.342 178.759 176.519 -0.170 0.000 1.206 37 W CA 1.207 58.468 57.345 -0.141 0.000 1.284 37 W CB -0.274 29.093 29.460 -0.155 0.000 1.145 37 W HN 0.127 nan 8.180 nan 0.000 0.502 38 L N 0.117 121.371 121.223 0.051 0.000 2.083 38 L HA -0.239 4.101 4.340 0.000 0.000 0.209 38 L C 2.421 179.201 176.870 -0.149 0.000 1.083 38 L CA 1.384 56.169 54.840 -0.092 0.000 0.752 38 L CB -0.782 41.390 42.059 0.189 0.000 0.899 38 L HN 0.016 nan 8.230 nan 0.000 0.433 39 I N -0.460 120.059 120.570 -0.084 0.000 2.208 39 I HA -0.334 3.836 4.170 0.000 0.000 0.245 39 I C 2.775 178.793 176.117 -0.165 0.000 1.097 39 I CA 1.660 62.919 61.300 -0.069 0.000 1.363 39 I CB -0.330 37.645 38.000 -0.042 0.000 1.051 39 I HN 0.377 nan 8.210 nan 0.000 0.413 40 S N 0.317 115.850 115.700 -0.279 0.000 2.399 40 S HA -0.126 4.344 4.470 0.000 0.000 0.231 40 S C 1.990 176.297 174.600 -0.487 0.000 1.022 40 S CA 1.190 59.185 58.200 -0.342 0.000 0.983 40 S CB -0.905 62.085 63.200 -0.351 0.000 0.803 40 S HN 0.250 nan 8.310 nan 0.000 0.480 41 V N 2.307 121.751 119.914 -0.782 0.000 2.287 41 V HA -0.070 4.050 4.120 0.000 0.000 0.248 41 V C 2.952 178.663 176.094 -0.638 0.000 1.053 41 V CA 1.956 63.670 62.300 -0.976 0.000 1.027 41 V CB -1.700 29.092 31.823 -1.718 0.000 0.646 41 V HN 0.666 nan 8.190 nan 0.000 0.447 42 G N -0.808 107.818 108.800 -0.290 0.000 2.403 42 G HA2 -0.182 3.778 3.960 0.000 0.000 0.216 42 G HA3 -0.182 3.778 3.960 0.000 0.000 0.216 42 G C 1.455 176.350 174.900 -0.009 0.000 1.154 42 G CA 0.622 45.774 45.100 0.085 0.000 0.784 42 G HN 0.564 nan 8.290 nan 0.000 0.538 43 E N 0.264 120.420 120.200 -0.073 0.000 2.204 43 E HA -0.043 4.308 4.350 0.000 0.000 0.195 43 E C 1.686 178.239 176.600 -0.078 0.000 0.990 43 E CA 0.590 56.951 56.400 -0.064 0.000 0.821 43 E CB 0.037 29.692 29.700 -0.074 0.000 0.750 43 E HN 0.296 nan 8.360 nan 0.000 0.477 44 K N 0.688 121.010 120.400 -0.130 0.000 2.410 44 K HA 0.093 4.413 4.320 0.000 0.000 0.200 44 K C -0.168 176.382 176.600 -0.083 0.000 1.023 44 K CA -0.100 56.120 56.287 -0.110 0.000 1.149 44 K CB 0.311 32.724 32.500 -0.145 0.000 0.859 44 K HN 0.088 nan 8.250 nan 0.000 0.514 45 N N 2.262 120.926 118.700 -0.059 0.000 2.714 45 N HA -0.188 4.552 4.740 0.000 0.000 0.252 45 N C -0.278 175.227 175.510 -0.008 0.000 1.014 45 N CA 0.760 53.810 53.050 -0.001 0.000 0.735 45 N CB -0.724 37.776 38.487 0.021 0.000 0.924 45 N HN 0.482 nan 8.380 nan 0.000 0.540 46 E N -1.703 118.426 120.200 -0.119 0.000 2.501 46 E HA 0.033 4.383 4.350 0.000 0.000 0.200 46 E C 0.936 177.491 176.600 -0.076 0.000 1.016 46 E CA -0.370 55.968 56.400 -0.104 0.000 0.921 46 E CB 0.103 29.695 29.700 -0.179 0.000 1.034 46 E HN 0.444 nan 8.360 nan 0.000 0.468 47 W N 1.417 122.767 121.300 0.083 0.000 2.333 47 W HA -0.117 4.543 4.660 0.000 0.000 0.316 47 W C -0.755 175.869 176.519 0.175 0.000 1.215 47 W CA 1.092 58.529 57.345 0.154 0.000 1.278 47 W CB -1.277 28.241 29.460 0.097 0.000 1.154 47 W HN 0.199 nan 8.180 nan 0.000 0.486 48 P HA -0.214 nan 4.420 nan 0.000 0.215 48 P C 1.707 179.095 177.300 0.146 0.000 1.153 48 P CA 1.415 64.636 63.100 0.200 0.000 0.853 48 P CB -0.294 31.483 31.700 0.128 0.000 0.788 49 L N -1.231 120.066 121.223 0.124 0.000 1.994 49 L HA -0.149 4.191 4.340 0.000 0.000 0.208 49 L C 2.259 179.219 176.870 0.150 0.000 1.071 49 L CA 1.872 56.756 54.840 0.074 0.000 0.745 49 L CB -1.496 40.617 42.059 0.091 0.000 0.892 49 L HN -0.124 nan 8.230 nan 0.000 0.431 50 F N -0.323 119.697 119.950 0.116 0.000 2.134 50 F HA -0.189 4.338 4.527 0.000 0.000 0.299 50 F C 1.983 178.026 175.800 0.405 0.000 1.097 50 F CA 1.846 60.001 58.000 0.258 0.000 1.264 50 F CB -0.437 38.675 39.000 0.187 0.000 1.001 50 F HN 0.078 nan 8.300 nan 0.000 0.479 51 L N -0.104 121.262 121.223 0.240 0.000 2.093 51 L HA -0.179 4.162 4.340 0.000 0.000 0.208 51 L C 2.054 179.011 176.870 0.146 0.000 1.085 51 L CA 1.381 56.379 54.840 0.263 0.000 0.755 51 L CB -0.801 41.477 42.059 0.365 0.000 0.904 51 L HN 0.043 nan 8.230 nan 0.000 0.435 52 D N -0.547 119.897 120.400 0.074 0.000 2.183 52 D HA -0.111 4.529 4.640 0.000 0.000 0.203 52 D C 2.330 178.579 176.300 -0.086 0.000 0.969 52 D CA 0.797 54.804 54.000 0.012 0.000 0.842 52 D CB -0.020 40.774 40.800 -0.011 0.000 0.957 52 D HN 0.044 nan 8.370 nan 0.000 0.484 53 V N 0.142 119.934 119.914 -0.204 0.000 2.261 53 V HA -0.214 3.906 4.120 0.000 0.000 0.246 53 V C 1.814 177.554 176.094 -0.590 0.000 1.047 53 V CA 1.471 63.490 62.300 -0.468 0.000 1.015 53 V CB -0.381 31.014 31.823 -0.714 0.000 0.642 53 V HN 0.105 nan 8.190 nan 0.000 0.446 54 F N -2.086 117.641 119.950 -0.371 0.000 2.714 54 F HA 0.285 4.812 4.527 0.000 0.000 0.294 54 F C 1.620 176.928 175.800 -0.820 0.000 1.120 54 F CA 0.457 58.061 58.000 -0.661 0.000 1.398 54 F CB 0.004 38.344 39.000 -1.101 0.000 1.120 54 F HN 0.092 nan 8.300 nan 0.000 0.589 55 F N -1.555 118.404 119.950 0.016 0.000 2.747 55 F HA 0.176 4.703 4.527 0.000 0.000 0.305 55 F C 2.071 177.757 175.800 -0.190 0.000 1.065 55 F CA -0.088 57.841 58.000 -0.118 0.000 1.230 55 F CB -0.309 38.654 39.000 -0.063 0.000 1.027 55 F HN -0.203 nan 8.300 nan 0.000 0.607 56 E N 0.951 121.187 120.200 0.059 0.000 2.160 56 E HA -0.250 4.100 4.350 0.000 0.000 0.195 56 E C 2.226 178.820 176.600 -0.010 0.000 0.991 56 E CA 1.618 58.040 56.400 0.037 0.000 0.810 56 E CB -0.228 29.508 29.700 0.059 0.000 0.742 56 E HN 0.606 nan 8.360 nan 0.000 0.466 57 H N -0.642 118.434 119.070 0.010 0.000 2.387 57 H HA -0.064 4.492 4.556 0.000 0.000 0.299 57 H C 1.782 177.122 175.328 0.021 0.000 1.099 57 H CA 1.366 57.413 56.048 -0.001 0.000 1.315 57 H CB -0.344 29.391 29.762 -0.045 0.000 1.380 57 H HN 0.195 nan 8.280 nan 0.000 0.513 58 A N 2.355 124.812 122.820 -0.605 0.000 1.898 58 A HA -0.031 4.289 4.320 0.000 0.000 0.216 58 A C 2.656 180.189 177.584 -0.086 0.000 1.181 58 A CA 1.182 53.055 52.037 -0.274 0.000 0.620 58 A CB -0.431 18.404 19.000 -0.275 0.000 0.819 58 A HN 0.320 nan 8.150 nan 0.000 0.442 59 I N 0.127 120.660 120.570 -0.062 0.000 2.163 59 I HA -0.203 3.967 4.170 0.000 0.000 0.243 59 I C 2.529 178.650 176.117 0.007 0.000 1.085 59 I CA 1.618 62.911 61.300 -0.012 0.000 1.347 59 I CB -1.258 36.745 38.000 0.005 0.000 1.044 59 I HN 0.431 nan 8.210 nan 0.000 0.408 60 E N 0.715 120.926 120.200 0.018 0.000 2.077 60 E HA -0.216 4.135 4.350 0.000 0.000 0.193 60 E C 2.339 178.966 176.600 0.044 0.000 0.989 60 E CA 1.583 58.009 56.400 0.043 0.000 0.800 60 E CB 0.019 29.758 29.700 0.065 0.000 0.746 60 E HN 0.326 nan 8.360 nan 0.000 0.452 61 S N 0.092 115.818 115.700 0.043 0.000 2.370 61 S HA -0.149 4.321 4.470 0.000 0.000 0.226 61 S C 2.227 176.847 174.600 0.033 0.000 1.033 61 S CA 1.704 59.932 58.200 0.046 0.000 1.011 61 S CB -0.510 62.725 63.200 0.057 0.000 0.852 61 S HN 0.294 nan 8.310 nan 0.000 0.457 62 V N 1.452 121.380 119.914 0.023 0.000 2.343 62 V HA 0.010 4.130 4.120 0.000 0.000 0.247 62 V C 2.444 178.552 176.094 0.023 0.000 1.051 62 V CA 2.127 64.438 62.300 0.019 0.000 1.036 62 V CB -1.526 30.304 31.823 0.012 0.000 0.654 62 V HN 0.532 nan 8.190 nan 0.000 0.451 63 A N 0.557 123.392 122.820 0.025 0.000 1.902 63 A HA 0.033 4.353 4.320 0.000 0.000 0.217 63 A C 2.513 180.118 177.584 0.035 0.000 1.181 63 A CA 2.324 54.378 52.037 0.029 0.000 0.623 63 A CB -1.223 17.796 19.000 0.031 0.000 0.818 63 A HN 1.159 nan 8.150 nan 0.000 0.443 64 A N -0.208 122.636 122.820 0.041 0.000 2.125 64 A HA -0.116 4.204 4.320 0.000 0.000 0.219 64 A C 1.748 179.356 177.584 0.040 0.000 1.156 64 A CA 1.448 53.513 52.037 0.046 0.000 0.671 64 A CB -0.498 18.534 19.000 0.053 0.000 0.794 64 A HN 0.672 nan 8.150 nan 0.000 0.459 65 E N -0.043 120.176 120.200 0.033 0.000 2.204 65 E HA -0.097 4.253 4.350 0.000 0.000 0.195 65 E C 1.336 177.952 176.600 0.027 0.000 0.990 65 E CA 1.299 57.716 56.400 0.028 0.000 0.821 65 E CB -0.072 29.641 29.700 0.023 0.000 0.750 65 E HN 0.526 nan 8.360 nan 0.000 0.477 66 S N 0.403 116.120 115.700 0.028 0.000 2.597 66 S HA 0.076 4.546 4.470 0.000 0.000 0.224 66 S C 0.045 174.666 174.600 0.034 0.000 0.955 66 S CA -0.331 57.886 58.200 0.027 0.000 0.933 66 S CB -0.164 63.050 63.200 0.023 0.000 0.788 66 S HN 0.239 nan 8.310 nan 0.000 0.488 67 N N 1.856 120.580 118.700 0.041 0.000 2.357 67 N HA 0.025 4.765 4.740 0.000 0.000 0.257 67 N C 0.815 176.355 175.510 0.050 0.000 1.250 67 N CA 0.213 53.293 53.050 0.051 0.000 0.862 67 N CB 0.434 38.955 38.487 0.057 0.000 1.066 67 N HN 0.274 nan 8.380 nan 0.000 0.468 68 R N 1.381 121.916 120.500 0.058 0.000 2.397 68 R HA 0.160 4.500 4.340 0.000 0.000 0.241 68 R C 0.794 177.139 176.300 0.074 0.000 0.914 68 R CA -0.302 55.834 56.100 0.059 0.000 1.071 68 R CB 0.863 31.198 30.300 0.058 0.000 1.116 68 R HN 0.521 nan 8.270 nan 0.000 0.524 69 G N 0.267 109.116 108.800 0.082 0.000 3.257 69 G HA2 0.264 4.224 3.960 0.000 0.000 0.205 69 G HA3 0.264 4.224 3.960 0.000 0.000 0.205 69 G C -0.373 174.580 174.900 0.088 0.000 1.234 69 G CA -0.382 44.773 45.100 0.092 0.000 0.918 69 G HN 0.131 nan 8.290 nan 0.000 0.602 70 S N -0.920 114.846 115.700 0.110 0.000 2.641 70 S HA 0.403 4.873 4.470 0.000 0.000 0.261 70 S C 0.281 174.963 174.600 0.138 0.000 1.257 70 S CA -0.252 58.016 58.200 0.114 0.000 0.983 70 S CB 0.993 64.270 63.200 0.128 0.000 0.990 70 S HN 0.623 nan 8.310 nan 0.000 0.572 71 Q N 1.111 120.997 119.800 0.142 0.000 2.330 71 Q HA 0.337 4.678 4.340 0.000 0.000 0.279 71 Q C 0.000 176.084 176.000 0.140 0.000 1.024 71 Q CA 0.240 56.118 55.803 0.125 0.000 0.900 71 Q CB 0.479 29.287 28.738 0.116 0.000 1.221 71 Q HN 0.853 nan 8.270 nan 0.000 0.396 72 S N 1.620 117.389 115.700 0.115 0.000 2.767 72 S HA 0.899 5.369 4.470 0.000 0.000 0.300 72 S C -0.383 174.281 174.600 0.107 0.000 1.123 72 S CA -0.484 57.785 58.200 0.115 0.000 0.992 72 S CB 1.844 65.103 63.200 0.099 0.000 1.138 72 S HN 0.599 nan 8.310 nan 0.000 0.550 73 S N -0.806 114.957 115.700 0.105 0.000 2.636 73 S HA 0.467 4.937 4.470 0.000 0.000 0.268 73 S C -0.818 173.844 174.600 0.103 0.000 1.159 73 S CA -0.883 57.379 58.200 0.104 0.000 0.815 73 S CB 0.450 63.718 63.200 0.113 0.000 1.130 73 S HN 1.191 nan 8.310 nan 0.000 0.471 74 I N 1.329 121.961 120.570 0.104 0.000 2.892 74 I HA 0.251 4.421 4.170 0.000 0.000 0.287 74 I C 1.305 177.522 176.117 0.166 0.000 1.205 74 I CA -0.013 61.355 61.300 0.114 0.000 1.409 74 I CB 0.459 38.519 38.000 0.099 0.000 1.367 74 I HN 0.918 nan 8.210 nan 0.000 0.597 75 Q N 4.149 124.055 119.800 0.178 0.000 2.123 75 Q HA 0.157 4.498 4.340 0.000 0.000 0.199 75 Q C 1.056 177.245 176.000 0.316 0.000 0.966 75 Q CA 1.043 57.014 55.803 0.279 0.000 0.845 75 Q CB -0.104 28.745 28.738 0.185 0.000 0.907 75 Q HN 1.125 nan 8.270 nan 0.000 0.439 76 G N 0.363 109.269 108.800 0.176 0.000 2.855 76 G HA2 -0.206 3.754 3.960 0.000 0.000 0.352 76 G HA3 -0.206 3.754 3.960 0.000 0.000 0.352 76 G C -2.222 172.677 174.900 -0.002 0.000 1.415 76 G CA -0.157 44.989 45.100 0.076 0.000 0.871 76 G HN 0.321 nan 8.290 nan 0.000 0.543 77 P HA 0.216 nan 4.420 nan 0.000 0.267 77 P C 0.202 177.464 177.300 -0.064 0.000 1.289 77 P CA 0.678 63.674 63.100 -0.174 0.000 0.866 77 P CB 0.234 31.772 31.700 -0.269 0.000 1.309 78 Y N -1.234 119.008 120.300 -0.095 0.000 2.555 78 Y HA 0.306 4.857 4.550 0.000 0.000 0.259 78 Y C 0.722 176.380 175.900 -0.403 0.000 1.179 78 Y CA -2.415 55.528 58.100 -0.262 0.000 1.230 78 Y CB -0.955 37.160 38.460 -0.574 0.000 1.146 78 Y HN -0.160 nan 8.280 nan 0.000 0.526 79 F N 2.390 122.020 119.950 -0.533 0.000 2.572 79 F HA 0.308 4.835 4.527 0.000 0.000 0.370 79 F C -0.121 175.286 175.800 -0.654 0.000 1.103 79 F CA -0.578 56.736 58.000 -1.144 0.000 1.286 79 F CB 0.421 38.782 39.000 -1.066 0.000 1.105 79 F HN -0.185 nan 8.300 nan 0.000 0.583 80 I N 8.185 127.836 120.570 -1.533 0.000 2.418 80 I HA 0.259 4.429 4.170 0.000 0.000 0.287 80 I C -2.203 172.993 176.117 -1.535 0.000 1.008 80 I CA -2.110 58.452 61.300 -1.230 0.000 1.104 80 I CB 1.569 38.995 38.000 -0.958 0.000 1.264 80 I HN 0.426 nan 8.210 nan 0.000 0.438 81 P HA 0.181 nan 4.420 nan 0.000 0.272 81 P C 0.625 177.735 177.300 -0.317 0.000 1.230 81 P CA 0.324 63.092 63.100 -0.553 0.000 0.788 81 P CB 1.043 32.619 31.700 -0.205 0.000 0.949 82 G N -0.005 108.703 108.800 -0.155 0.000 2.136 82 G HA2 -0.099 3.861 3.960 0.000 0.000 0.242 82 G HA3 -0.099 3.861 3.960 0.000 0.000 0.242 82 G C 0.419 175.255 174.900 -0.108 0.000 0.989 82 G CA 0.036 45.085 45.100 -0.086 0.000 0.682 82 G HN 0.861 nan 8.290 nan 0.000 0.522 83 A N 0.409 123.169 122.820 -0.100 0.000 2.466 83 A HA 0.598 4.918 4.320 0.000 0.000 0.238 83 A C -1.240 176.207 177.584 -0.227 0.000 1.074 83 A CA -0.270 51.706 52.037 -0.102 0.000 0.774 83 A CB 0.074 19.079 19.000 0.007 0.000 1.015 83 A HN 0.237 nan 8.150 nan 0.000 0.498 84 P HA 0.118 nan 4.420 nan 0.000 0.268 84 P C -0.609 176.612 177.300 -0.131 0.000 1.204 84 P CA 0.006 62.954 63.100 -0.254 0.000 0.768 84 P CB 0.321 31.874 31.700 -0.244 0.000 0.842 85 E N 3.503 123.644 120.200 -0.099 0.000 2.406 85 E HA 0.047 4.397 4.350 0.000 0.000 0.258 85 E C 0.137 176.725 176.600 -0.020 0.000 1.043 85 E CA 0.019 56.385 56.400 -0.056 0.000 0.929 85 E CB 0.122 29.806 29.700 -0.027 0.000 0.969 85 E HN 0.407 nan 8.360 nan 0.000 0.462 86 L N 1.952 123.169 121.223 -0.010 0.000 2.468 86 L HA 0.256 4.596 4.340 0.000 0.000 0.254 86 L C 0.643 177.677 176.870 0.272 0.000 1.171 86 L CA -0.514 54.382 54.840 0.093 0.000 0.809 86 L CB 0.802 42.904 42.059 0.072 0.000 1.155 86 L HN 0.547 nan 8.230 nan 0.000 0.473 87 S N 0.046 115.906 115.700 0.267 0.000 2.566 87 S HA 0.581 5.051 4.470 0.000 0.000 0.298 87 S C -0.442 174.170 174.600 0.020 0.000 1.083 87 S CA -0.949 57.356 58.200 0.176 0.000 0.978 87 S CB 1.858 65.101 63.200 0.071 0.000 1.073 87 S HN 0.275 nan 8.310 nan 0.000 0.491 88 I N 2.898 123.325 120.570 -0.239 0.000 2.683 88 I HA 0.168 4.338 4.170 0.000 0.000 0.286 88 I C -1.751 174.290 176.117 -0.127 0.000 1.175 88 I CA -1.367 59.720 61.300 -0.355 0.000 1.429 88 I CB -0.877 36.929 38.000 -0.323 0.000 1.371 88 I HN 0.548 nan 8.210 nan 0.000 0.569 89 P HA 0.220 nan 4.420 nan 0.000 0.287 89 P C -0.988 176.329 177.300 0.029 0.000 1.281 89 P CA -0.384 62.671 63.100 -0.075 0.000 0.781 89 P CB 0.323 32.020 31.700 -0.003 0.000 0.903 90 Y N 1.177 121.536 120.300 0.099 0.000 2.632 90 Y HA 0.195 4.745 4.550 0.000 0.000 0.329 90 Y C 1.141 177.096 175.900 0.092 0.000 1.174 90 Y CA 0.667 58.821 58.100 0.090 0.000 1.469 90 Y CB 0.081 38.613 38.460 0.120 0.000 1.242 90 Y HN 0.264 nan 8.280 nan 0.000 0.540 91 T N 5.338 120.028 114.554 0.227 0.000 3.011 91 T HA 0.280 4.630 4.350 0.000 0.000 0.303 91 T C -0.150 174.591 174.700 0.069 0.000 0.997 91 T CA -0.979 61.199 62.100 0.130 0.000 1.007 91 T CB 0.695 69.609 68.868 0.076 0.000 1.017 91 T HN 0.298 nan 8.240 nan 0.000 0.443 92 M N 3.470 123.103 119.600 0.055 0.000 2.250 92 M HA 0.179 4.659 4.480 0.000 0.000 0.337 92 M C -2.274 173.939 176.300 -0.145 0.000 1.161 92 M CA -2.567 52.724 55.300 -0.015 0.000 1.088 92 M CB -0.681 31.959 32.600 0.068 0.000 1.639 92 M HN 0.205 nan 8.290 nan 0.000 0.447 93 P HA 0.175 nan 4.420 nan 0.000 0.262 93 P C -0.782 176.243 177.300 -0.459 0.000 1.199 93 P CA 0.616 63.588 63.100 -0.214 0.000 0.763 93 P CB 0.326 31.958 31.700 -0.114 0.000 0.790 94 M N 2.553 121.938 119.600 -0.358 0.000 2.531 94 M HA 0.417 4.897 4.480 0.000 0.000 0.286 94 M C 0.098 176.281 176.300 -0.194 0.000 1.232 94 M CA -1.013 54.041 55.300 -0.411 0.000 0.877 94 M CB 2.662 35.051 32.600 -0.353 0.000 1.726 94 M HN 0.077 nan 8.290 nan 0.000 0.463 95 R N 0.459 120.876 120.500 -0.137 0.000 2.637 95 R HA 0.115 4.455 4.340 0.000 0.000 0.269 95 R C 0.745 177.019 176.300 -0.042 0.000 1.089 95 R CA 0.063 56.122 56.100 -0.069 0.000 1.177 95 R CB 0.195 30.471 30.300 -0.038 0.000 1.091 95 R HN 0.784 nan 8.270 nan 0.000 0.540 96 D N -0.450 119.933 120.400 -0.028 0.000 2.182 96 D HA -0.199 4.441 4.640 0.000 0.000 0.201 96 D C 0.232 176.531 176.300 -0.003 0.000 0.986 96 D CA 1.306 55.297 54.000 -0.015 0.000 0.847 96 D CB -0.050 40.743 40.800 -0.012 0.000 0.942 96 D HN 0.641 nan 8.370 nan 0.000 0.467 97 D N -0.332 120.069 120.400 0.001 0.000 2.525 97 D HA 0.090 4.730 4.640 0.000 0.000 0.229 97 D C -0.256 176.060 176.300 0.027 0.000 1.202 97 D CA -0.562 53.445 54.000 0.013 0.000 0.828 97 D CB -0.507 40.299 40.800 0.011 0.000 1.008 97 D HN 0.126 nan 8.370 nan 0.000 0.493 98 E N 0.637 120.855 120.200 0.031 0.000 2.493 98 E HA 0.074 4.424 4.350 0.000 0.000 0.255 98 E C -0.327 176.324 176.600 0.084 0.000 0.999 98 E CA 0.110 56.550 56.400 0.068 0.000 0.934 98 E CB 0.425 30.171 29.700 0.076 0.000 0.940 98 E HN 0.030 nan 8.360 nan 0.000 0.473 99 S N 2.250 118.001 115.700 0.085 0.000 2.593 99 S HA 0.689 5.159 4.470 0.000 0.000 0.269 99 S C 0.167 174.819 174.600 0.086 0.000 1.334 99 S CA 0.155 58.398 58.200 0.072 0.000 1.015 99 S CB 1.060 64.293 63.200 0.055 0.000 0.912 99 S HN 0.880 nan 8.310 nan 0.000 0.541 100 G N 1.567 110.410 108.800 0.072 0.000 2.440 100 G HA2 0.038 3.998 3.960 0.000 0.000 0.684 100 G HA3 0.038 3.998 3.960 0.000 0.000 0.684 100 G C -2.078 172.879 174.900 0.096 0.000 1.309 100 G CA -1.058 44.083 45.100 0.068 0.000 0.931 100 G HN 0.568 nan 8.290 nan 0.000 0.612 101 D N 0.914 121.383 120.400 0.114 0.000 2.308 101 D HA 0.498 5.138 4.640 0.000 0.000 0.251 101 D C 0.878 177.303 176.300 0.209 0.000 1.127 101 D CA 0.305 54.422 54.000 0.194 0.000 0.876 101 D CB 1.175 42.184 40.800 0.349 0.000 1.176 101 D HN 0.421 nan 8.370 nan 0.000 0.446 102 T N 2.098 116.774 114.554 0.204 0.000 2.902 102 T HA 0.189 4.540 4.350 0.000 0.000 0.301 102 T C 0.124 174.988 174.700 0.273 0.000 1.012 102 T CA -0.065 62.149 62.100 0.190 0.000 1.151 102 T CB 0.229 69.165 68.868 0.113 0.000 0.946 102 T HN 0.137 nan 8.240 nan 0.000 0.542 103 L N 5.495 126.863 121.223 0.242 0.000 2.362 103 L HA 0.573 4.913 4.340 0.000 0.000 0.275 103 L C -1.202 175.836 176.870 0.280 0.000 0.998 103 L CA -0.643 54.377 54.840 0.300 0.000 0.820 103 L CB 1.172 43.401 42.059 0.284 0.000 1.270 103 L HN 0.442 nan 8.230 nan 0.000 0.415 104 I N 5.350 126.095 120.570 0.291 0.000 2.330 104 I HA 0.275 4.445 4.170 0.000 0.000 0.289 104 I C -0.787 175.541 176.117 0.352 0.000 1.001 104 I CA -0.288 61.176 61.300 0.273 0.000 1.193 104 I CB 0.953 39.057 38.000 0.174 0.000 1.345 104 I HN 0.541 nan 8.210 nan 0.000 0.461 105 F N 7.032 127.150 119.950 0.280 0.000 2.388 105 F HA 0.477 5.005 4.527 0.000 0.000 0.358 105 F C 0.204 176.146 175.800 0.237 0.000 1.122 105 F CA -0.566 57.620 58.000 0.310 0.000 1.056 105 F CB 0.747 40.024 39.000 0.463 0.000 1.155 105 F HN 0.354 nan 8.300 nan 0.000 0.461 106 R N 4.579 125.004 120.500 -0.124 0.000 2.265 106 R HA 0.534 4.875 4.340 0.000 0.000 0.328 106 R C -0.093 175.951 176.300 -0.426 0.000 0.969 106 R CA -0.784 55.221 56.100 -0.158 0.000 0.832 106 R CB 1.393 31.622 30.300 -0.118 0.000 1.139 106 R HN 0.838 nan 8.270 nan 0.000 0.457 107 G N 1.555 109.966 108.800 -0.647 0.000 2.420 107 G HA2 0.373 4.333 3.960 0.000 0.000 0.331 107 G HA3 0.373 4.333 3.960 0.000 0.000 0.331 107 G C -1.129 173.442 174.900 -0.548 0.000 1.168 107 G CA -0.351 44.328 45.100 -0.703 0.000 0.936 107 G HN 0.510 nan 8.290 nan 0.000 0.479 108 E N -0.036 120.046 120.200 -0.197 0.000 2.272 108 E HA 0.482 4.832 4.350 0.000 0.000 0.269 108 E C -1.363 175.308 176.600 0.118 0.000 0.877 108 E CA -0.803 55.557 56.400 -0.066 0.000 0.755 108 E CB 2.702 32.333 29.700 -0.115 0.000 1.192 108 E HN 0.435 nan 8.360 nan 0.000 0.422 109 V N 5.179 125.182 119.914 0.148 0.000 2.448 109 V HA 0.722 4.842 4.120 0.000 0.000 0.295 109 V C -0.790 175.326 176.094 0.038 0.000 1.025 109 V CA -0.314 62.072 62.300 0.143 0.000 0.859 109 V CB 1.275 33.203 31.823 0.177 0.000 0.988 109 V HN 0.500 nan 8.190 nan 0.000 0.431 110 V N 3.366 123.289 119.914 0.016 0.000 3.113 110 V HA 0.828 4.949 4.120 0.000 0.000 0.316 110 V C -0.304 175.779 176.094 -0.017 0.000 1.125 110 V CA -0.439 61.853 62.300 -0.013 0.000 1.026 110 V CB 1.876 33.688 31.823 -0.019 0.000 1.080 110 V HN 1.002 nan 8.190 nan 0.000 0.444 111 D N 0.496 120.893 120.400 -0.004 0.000 2.506 111 D HA 0.246 4.887 4.640 0.000 0.000 0.272 111 D C 1.170 177.513 176.300 0.070 0.000 1.214 111 D CA 0.265 54.298 54.000 0.055 0.000 1.067 111 D CB 0.816 41.698 40.800 0.137 0.000 1.117 111 D HN 0.726 nan 8.370 nan 0.000 0.578 112 Q N -1.284 118.579 119.800 0.104 0.000 2.488 112 Q HA -0.048 4.292 4.340 0.000 0.000 0.211 112 Q C 1.062 177.089 176.000 0.045 0.000 0.967 112 Q CA 1.358 57.202 55.803 0.069 0.000 0.926 112 Q CB -0.681 28.101 28.738 0.074 0.000 0.992 112 Q HN 0.559 nan 8.270 nan 0.000 0.506 113 E N 0.568 120.798 120.200 0.049 0.000 2.230 113 E HA 0.286 4.636 4.350 0.000 0.000 0.192 113 E C 1.508 178.118 176.600 0.017 0.000 0.987 113 E CA 1.220 57.639 56.400 0.032 0.000 0.841 113 E CB 0.115 29.838 29.700 0.038 0.000 0.783 113 E HN 0.681 nan 8.360 nan 0.000 0.481 114 G N -0.800 108.009 108.800 0.015 0.000 2.192 114 G HA2 -0.179 3.781 3.960 0.000 0.000 0.193 114 G HA3 -0.179 3.781 3.960 0.000 0.000 0.193 114 G C 0.311 175.209 174.900 -0.002 0.000 0.999 114 G CA -0.090 45.009 45.100 -0.003 0.000 0.659 114 G HN 0.482 nan 8.290 nan 0.000 0.503 115 A N 1.946 124.773 122.820 0.011 0.000 2.404 115 A HA 0.672 4.992 4.320 0.000 0.000 0.273 115 A C -1.310 176.275 177.584 0.002 0.000 1.144 115 A CA -0.904 51.140 52.037 0.012 0.000 0.806 115 A CB 0.179 19.196 19.000 0.028 0.000 1.080 115 A HN 0.212 nan 8.150 nan 0.000 0.509 116 P HA 0.008 nan 4.420 nan 0.000 0.263 116 P C -0.828 176.465 177.300 -0.011 0.000 1.175 116 P CA 0.726 63.824 63.100 -0.002 0.000 0.761 116 P CB 0.398 32.102 31.700 0.006 0.000 0.794 117 L N 2.338 123.545 121.223 -0.026 0.000 2.325 117 L HA 0.576 4.916 4.340 0.000 0.000 0.281 117 L C 0.583 177.441 176.870 -0.020 0.000 1.004 117 L CA -0.806 53.993 54.840 -0.070 0.000 0.823 117 L CB 1.750 43.693 42.059 -0.193 0.000 1.236 117 L HN 0.375 nan 8.230 nan 0.000 0.415 118 A N 1.711 124.528 122.820 -0.004 0.000 2.282 118 A HA 0.459 4.779 4.320 0.000 0.000 0.319 118 A C 0.078 177.681 177.584 0.032 0.000 1.121 118 A CA -0.440 51.616 52.037 0.032 0.000 0.836 118 A CB 0.404 19.428 19.000 0.041 0.000 1.146 118 A HN 0.898 nan 8.150 nan 0.000 0.494 119 D N -0.430 120.004 120.400 0.056 0.000 2.737 119 D HA -0.136 4.504 4.640 0.000 0.000 0.233 119 D C -0.117 176.203 176.300 0.032 0.000 1.155 119 D CA 0.988 55.020 54.000 0.053 0.000 0.667 119 D CB -1.902 38.926 40.800 0.047 0.000 1.060 119 D HN 0.259 nan 8.370 nan 0.000 0.427 120 V N 0.620 120.550 119.914 0.027 0.000 2.637 120 V HA 0.067 4.187 4.120 0.000 0.000 0.296 120 V C 0.765 176.858 176.094 -0.002 0.000 1.046 120 V CA -0.537 61.762 62.300 -0.001 0.000 1.066 120 V CB 1.402 33.218 31.823 -0.011 0.000 0.968 120 V HN 0.172 nan 8.190 nan 0.000 0.483 121 L N 7.070 128.286 121.223 -0.011 0.000 2.276 121 L HA 0.455 4.795 4.340 0.000 0.000 0.286 121 L C -0.453 176.393 176.870 -0.040 0.000 1.061 121 L CA 0.367 55.193 54.840 -0.024 0.000 0.807 121 L CB 0.569 42.626 42.059 -0.003 0.000 1.177 121 L HN 0.429 nan 8.230 nan 0.000 0.429 122 L N 4.387 125.564 121.223 -0.076 0.000 2.333 122 L HA 0.491 4.831 4.340 0.000 0.000 0.280 122 L C -0.588 176.284 176.870 0.004 0.000 1.004 122 L CA -0.627 54.192 54.840 -0.035 0.000 0.820 122 L CB 1.673 43.690 42.059 -0.070 0.000 1.247 122 L HN 0.514 nan 8.230 nan 0.000 0.416 123 D N 3.876 124.342 120.400 0.111 0.000 2.198 123 D HA 0.410 5.051 4.640 0.000 0.000 0.245 123 D C -0.692 175.736 176.300 0.214 0.000 1.079 123 D CA -0.145 53.971 54.000 0.195 0.000 0.854 123 D CB 2.406 43.408 40.800 0.337 0.000 1.148 123 D HN 0.272 nan 8.370 nan 0.000 0.456 124 M N 4.225 123.863 119.600 0.063 0.000 2.393 124 M HA 0.433 4.913 4.480 0.000 0.000 0.316 124 M C -1.812 174.606 176.300 0.197 0.000 1.087 124 M CA -0.744 54.431 55.300 -0.209 0.000 0.937 124 M CB 2.141 34.208 32.600 -0.888 0.000 1.668 124 M HN 0.536 nan 8.290 nan 0.000 0.438 125 W N 4.368 125.617 121.300 -0.085 0.000 3.127 125 W HA 0.711 5.371 4.660 0.000 0.000 0.330 125 W C -1.778 174.844 176.519 0.171 0.000 1.187 125 W CA -0.672 56.733 57.345 0.101 0.000 1.198 125 W CB 0.691 30.266 29.460 0.192 0.000 1.408 125 W HN 0.798 nan 8.180 nan 0.000 0.529 126 Q N 2.012 121.949 119.800 0.229 0.000 2.575 126 Q HA 0.773 5.114 4.340 0.000 0.000 0.290 126 Q C -1.330 174.364 176.000 -0.510 0.000 0.963 126 Q CA -1.203 54.538 55.803 -0.104 0.000 0.783 126 Q CB 1.724 30.310 28.738 -0.254 0.000 1.467 126 Q HN 0.892 nan 8.270 nan 0.000 0.402 127 A N 1.078 123.318 122.820 -0.967 0.000 2.287 127 A HA 0.483 4.803 4.320 0.000 0.000 0.273 127 A C -0.295 176.793 177.584 -0.827 0.000 1.091 127 A CA 0.126 51.497 52.037 -1.109 0.000 0.817 127 A CB 0.139 18.560 19.000 -0.966 0.000 1.069 127 A HN 0.862 nan 8.150 nan 0.000 0.492 128 D N -0.342 119.677 120.400 -0.636 0.000 2.478 128 D HA 0.401 5.041 4.640 0.000 0.000 0.274 128 D C 0.931 177.031 176.300 -0.333 0.000 1.234 128 D CA 0.135 53.776 54.000 -0.599 0.000 1.069 128 D CB 0.446 41.177 40.800 -0.115 0.000 1.113 128 D HN 0.435 nan 8.370 nan 0.000 0.571 129 A N -1.045 121.671 122.820 -0.174 0.000 2.209 129 A HA 0.274 4.594 4.320 0.000 0.000 0.212 129 A C 1.729 179.301 177.584 -0.019 0.000 1.158 129 A CA 1.316 53.305 52.037 -0.079 0.000 0.742 129 A CB -0.852 18.139 19.000 -0.015 0.000 0.790 129 A HN 0.629 nan 8.150 nan 0.000 0.472 130 A N -1.991 120.817 122.820 -0.020 0.000 2.390 130 A HA 0.470 4.791 4.320 0.000 0.000 0.232 130 A C 1.509 179.118 177.584 0.043 0.000 1.233 130 A CA 0.902 52.956 52.037 0.028 0.000 0.907 130 A CB -0.498 18.516 19.000 0.024 0.000 0.967 130 A HN 1.735 nan 8.150 nan 0.000 0.512 131 G N -0.297 108.498 108.800 -0.008 0.000 2.137 131 G HA2 -0.160 3.800 3.960 0.000 0.000 0.237 131 G HA3 -0.160 3.800 3.960 0.000 0.000 0.237 131 G C -0.382 174.451 174.900 -0.111 0.000 1.002 131 G CA 0.216 45.335 45.100 0.032 0.000 0.702 131 G HN 0.441 nan 8.290 nan 0.000 0.515 132 E N -0.737 119.346 120.200 -0.194 0.000 2.227 132 E HA 0.628 4.978 4.350 0.000 0.000 0.268 132 E C -0.839 175.585 176.600 -0.293 0.000 0.907 132 E CA -0.742 55.547 56.400 -0.185 0.000 0.786 132 E CB 1.485 31.132 29.700 -0.089 0.000 1.191 132 E HN 0.262 nan 8.360 nan 0.000 0.411 133 Y N 0.356 120.524 120.300 -0.220 0.000 2.387 133 Y HA 0.135 4.685 4.550 0.000 0.000 0.336 133 Y C 1.054 176.872 175.900 -0.138 0.000 1.067 133 Y CA -0.600 57.403 58.100 -0.163 0.000 1.114 133 Y CB 1.543 39.852 38.460 -0.251 0.000 1.208 133 Y HN 0.386 nan 8.280 nan 0.000 0.458 134 S N 1.447 117.197 115.700 0.085 0.000 2.576 134 S HA 0.168 4.638 4.470 0.000 0.000 0.272 134 S C 0.321 174.896 174.600 -0.041 0.000 1.352 134 S CA -0.183 57.958 58.200 -0.098 0.000 1.021 134 S CB 0.137 63.212 63.200 -0.208 0.000 0.887 134 S HN 0.774 nan 8.310 nan 0.000 0.542 135 F N -1.623 118.230 119.950 -0.161 0.000 2.578 135 F HA -0.307 4.220 4.527 0.000 0.000 0.656 135 F C 1.571 177.262 175.800 -0.182 0.000 0.490 135 F CA 1.576 59.459 58.000 -0.194 0.000 0.743 135 F CB -1.713 37.142 39.000 -0.242 0.000 1.626 135 F HN 0.469 nan 8.300 nan 0.000 0.260 136 I N -0.202 120.345 120.570 -0.038 0.000 2.226 136 I HA -0.162 4.008 4.170 0.000 0.000 0.245 136 I C 1.222 177.251 176.117 -0.147 0.000 1.100 136 I CA 1.763 62.943 61.300 -0.200 0.000 1.374 136 I CB -1.202 36.460 38.000 -0.563 0.000 1.057 136 I HN 0.329 nan 8.210 nan 0.000 0.413 137 N N 3.106 121.732 118.700 -0.123 0.000 2.527 137 N HA 0.144 4.884 4.740 0.000 0.000 0.236 137 N C -1.972 173.471 175.510 -0.112 0.000 0.999 137 N CA -2.054 50.936 53.050 -0.099 0.000 0.935 137 N CB 1.674 40.111 38.487 -0.085 0.000 1.132 137 N HN 0.005 nan 8.380 nan 0.000 0.511 138 P HA 0.004 nan 4.420 nan 0.000 0.242 138 P C 0.779 178.005 177.300 -0.123 0.000 1.197 138 P CA 0.669 63.696 63.100 -0.121 0.000 0.765 138 P CB 0.035 31.690 31.700 -0.075 0.000 0.936 139 T N -3.836 110.659 114.554 -0.099 0.000 3.081 139 T HA 0.105 4.455 4.350 0.000 0.000 0.255 139 T C 0.820 175.460 174.700 -0.100 0.000 1.113 139 T CA -0.150 61.898 62.100 -0.087 0.000 1.082 139 T CB -0.459 68.374 68.868 -0.059 0.000 0.939 139 T HN -0.165 nan 8.240 nan 0.000 0.506 140 L N 2.621 123.772 121.223 -0.120 0.000 2.452 140 L HA 0.415 4.755 4.340 0.000 0.000 0.267 140 L C -2.198 174.561 176.870 -0.186 0.000 1.188 140 L CA -2.133 52.633 54.840 -0.122 0.000 0.821 140 L CB 0.145 42.142 42.059 -0.104 0.000 1.102 140 L HN 0.019 nan 8.230 nan 0.000 0.470 141 P HA 0.044 nan 4.420 nan 0.000 0.268 141 P C -1.125 175.971 177.300 -0.340 0.000 1.204 141 P CA -0.346 62.636 63.100 -0.197 0.000 0.768 141 P CB 0.302 31.925 31.700 -0.129 0.000 0.842 142 D N 2.439 122.560 120.400 -0.465 0.000 2.533 142 D HA -0.065 4.575 4.640 0.000 0.000 0.236 142 D C 0.421 176.437 176.300 -0.474 0.000 1.137 142 D CA 0.815 54.279 54.000 -0.894 0.000 0.867 142 D CB -0.206 40.153 40.800 -0.735 0.000 1.170 142 D HN 0.450 nan 8.370 nan 0.000 0.474 143 Y N -1.948 118.124 120.300 -0.380 0.000 4.936 143 Y HA -0.278 4.272 4.550 0.000 0.000 0.260 143 Y C 0.710 176.583 175.900 -0.045 0.000 0.928 143 Y CA -0.194 57.907 58.100 0.002 0.000 1.869 143 Y CB -2.003 36.489 38.460 0.052 0.000 1.344 143 Y HN 0.361 nan 8.280 nan 0.000 0.521 144 L N 0.950 122.157 121.223 -0.027 0.000 2.593 144 L HA 0.079 4.419 4.340 0.000 0.000 0.287 144 L C 0.883 177.811 176.870 0.097 0.000 1.243 144 L CA 0.855 55.658 54.840 -0.062 0.000 0.890 144 L CB -0.298 41.736 42.059 -0.042 0.000 1.134 144 L HN 0.245 nan 8.230 nan 0.000 0.502 145 F N 2.450 122.422 119.950 0.038 0.000 3.079 145 F HA -0.309 4.218 4.527 0.000 0.000 0.274 145 F C 0.655 176.522 175.800 0.112 0.000 0.940 145 F CA 0.783 58.809 58.000 0.042 0.000 0.932 145 F CB -1.105 37.892 39.000 -0.005 0.000 0.891 145 F HN 0.539 nan 8.300 nan 0.000 0.722 146 R N -0.210 120.434 120.500 0.241 0.000 2.621 146 R HA 0.795 5.135 4.340 0.000 0.000 0.284 146 R C 0.138 176.517 176.300 0.132 0.000 0.998 146 R CA -0.461 55.787 56.100 0.247 0.000 0.895 146 R CB 2.313 32.791 30.300 0.298 0.000 1.195 146 R HN 0.174 nan 8.270 nan 0.000 0.450 147 G N 1.580 110.428 108.800 0.080 0.000 2.601 147 G HA2 0.339 4.299 3.960 0.000 0.000 0.291 147 G HA3 0.339 4.299 3.960 0.000 0.000 0.291 147 G C -1.622 173.251 174.900 -0.045 0.000 1.456 147 G CA -0.793 44.301 45.100 -0.011 0.000 0.804 147 G HN 0.264 nan 8.290 nan 0.000 0.499 148 K N 0.182 120.525 120.400 -0.094 0.000 2.221 148 K HA 0.707 5.027 4.320 0.000 0.000 0.258 148 K C -0.236 176.203 176.600 -0.268 0.000 0.944 148 K CA -0.640 55.573 56.287 -0.123 0.000 0.823 148 K CB 2.266 34.723 32.500 -0.072 0.000 1.113 148 K HN 0.618 nan 8.250 nan 0.000 0.431 149 I N -1.728 118.618 120.570 -0.373 0.000 3.264 149 I HA 0.611 4.781 4.170 0.000 0.000 0.315 149 I C -0.909 174.986 176.117 -0.369 0.000 1.154 149 I CA -1.313 59.575 61.300 -0.688 0.000 0.962 149 I CB 2.146 39.439 38.000 -1.179 0.000 1.265 149 I HN 0.353 nan 8.210 nan 0.000 0.463 150 R N 0.846 121.216 120.500 -0.216 0.000 2.795 150 R HA 0.509 4.849 4.340 0.000 0.000 0.275 150 R C -0.911 175.499 176.300 0.184 0.000 0.981 150 R CA -0.724 55.389 56.100 0.022 0.000 0.917 150 R CB 2.459 32.819 30.300 0.101 0.000 1.202 150 R HN 0.894 nan 8.270 nan 0.000 0.469 151 T N -1.265 113.407 114.554 0.197 0.000 2.904 151 T HA 0.143 4.494 4.350 0.000 0.000 0.290 151 T C 0.401 175.233 174.700 0.219 0.000 1.018 151 T CA -0.851 61.428 62.100 0.298 0.000 1.075 151 T CB 0.763 69.772 68.868 0.236 0.000 0.986 151 T HN 0.275 nan 8.240 nan 0.000 0.523 152 D N 0.761 121.291 120.400 0.217 0.000 2.307 152 D HA 0.018 4.658 4.640 0.000 0.000 0.234 152 D C 1.622 177.979 176.300 0.096 0.000 1.308 152 D CA -0.109 53.974 54.000 0.139 0.000 0.886 152 D CB 0.374 41.244 40.800 0.117 0.000 1.202 152 D HN 0.672 nan 8.370 nan 0.000 0.479 153 E N -0.275 119.968 120.200 0.071 0.000 2.160 153 E HA -0.190 4.160 4.350 0.000 0.000 0.195 153 E C 1.182 177.809 176.600 0.045 0.000 0.991 153 E CA 1.330 57.761 56.400 0.052 0.000 0.810 153 E CB -0.432 29.293 29.700 0.042 0.000 0.742 153 E HN 0.427 nan 8.360 nan 0.000 0.466 154 N N -1.039 117.691 118.700 0.049 0.000 2.314 154 N HA 0.247 4.987 4.740 0.000 0.000 0.200 154 N C 0.920 176.454 175.510 0.040 0.000 1.135 154 N CA 0.422 53.494 53.050 0.036 0.000 0.835 154 N CB 1.115 39.619 38.487 0.028 0.000 0.989 154 N HN 0.340 nan 8.380 nan 0.000 0.478 155 G N 0.911 109.749 108.800 0.062 0.000 2.198 155 G HA2 -0.327 3.633 3.960 0.000 0.000 0.260 155 G HA3 -0.327 3.633 3.960 0.000 0.000 0.260 155 G C -0.009 174.952 174.900 0.102 0.000 1.025 155 G CA 0.090 45.236 45.100 0.076 0.000 0.769 155 G HN 0.314 nan 8.290 nan 0.000 0.507 156 R N -1.187 119.384 120.500 0.120 0.000 2.892 156 R HA 0.855 5.195 4.340 0.000 0.000 0.265 156 R C -0.233 176.226 176.300 0.264 0.000 1.025 156 R CA -0.525 55.626 56.100 0.085 0.000 0.982 156 R CB 1.472 31.786 30.300 0.023 0.000 1.185 156 R HN 0.618 nan 8.270 nan 0.000 0.484 157 F N -2.641 117.440 119.950 0.218 0.000 2.719 157 F HA 0.520 5.047 4.527 0.000 0.000 0.309 157 F C -1.408 174.580 175.800 0.314 0.000 1.138 157 F CA -0.881 57.302 58.000 0.305 0.000 0.943 157 F CB 1.909 41.154 39.000 0.407 0.000 1.304 157 F HN 0.198 nan 8.300 nan 0.000 0.445 158 T N 3.257 118.165 114.554 0.589 0.000 2.812 158 T HA 0.648 4.998 4.350 0.000 0.000 0.282 158 T C -1.733 173.356 174.700 0.648 0.000 0.990 158 T CA -0.421 61.966 62.100 0.478 0.000 0.960 158 T CB 1.501 70.522 68.868 0.254 0.000 0.948 158 T HN 0.753 nan 8.240 nan 0.000 0.438 159 L N 3.484 125.111 121.223 0.674 0.000 2.381 159 L HA 0.661 5.002 4.340 0.000 0.000 0.274 159 L C -0.315 176.803 176.870 0.414 0.000 0.988 159 L CA -0.695 54.479 54.840 0.557 0.000 0.824 159 L CB 1.542 43.951 42.059 0.584 0.000 1.263 159 L HN 0.556 nan 8.230 nan 0.000 0.410 160 R N 3.100 123.776 120.500 0.294 0.000 2.368 160 R HA 0.744 5.084 4.340 0.000 0.000 0.302 160 R C -0.599 175.827 176.300 0.210 0.000 1.002 160 R CA 0.119 56.350 56.100 0.219 0.000 0.929 160 R CB 1.286 31.669 30.300 0.138 0.000 1.073 160 R HN 0.839 nan 8.270 nan 0.000 0.464 161 T N 2.848 117.539 114.554 0.227 0.000 2.630 161 T HA 0.499 4.849 4.350 0.000 0.000 0.300 161 T C -1.515 173.345 174.700 0.267 0.000 1.261 161 T CA -0.556 61.706 62.100 0.269 0.000 1.060 161 T CB 0.522 69.561 68.868 0.285 0.000 1.670 161 T HN 0.508 nan 8.240 nan 0.000 0.473 162 I N -0.442 120.314 120.570 0.309 0.000 2.957 162 I HA 0.801 4.972 4.170 0.000 0.000 0.310 162 I C -0.378 175.763 176.117 0.039 0.000 1.063 162 I CA -1.164 60.241 61.300 0.176 0.000 1.033 162 I CB 1.311 39.422 38.000 0.185 0.000 1.230 162 I HN 0.304 nan 8.210 nan 0.000 0.447 163 V N 4.880 124.774 119.914 -0.033 0.000 2.450 163 V HA 0.204 4.324 4.120 0.000 0.000 0.281 163 V C -1.788 174.182 176.094 -0.207 0.000 1.019 163 V CA -0.846 61.323 62.300 -0.218 0.000 1.062 163 V CB -0.359 31.229 31.823 -0.392 0.000 0.979 163 V HN 0.728 nan 8.190 nan 0.000 0.477 164 P HA 0.260 nan 4.420 nan 0.000 0.271 164 P C -0.342 176.907 177.300 -0.084 0.000 1.218 164 P CA -0.192 62.790 63.100 -0.197 0.000 0.780 164 P CB 0.953 32.539 31.700 -0.190 0.000 0.901 165 A N 4.428 127.221 122.820 -0.045 0.000 2.332 165 A HA 0.518 4.838 4.320 0.000 0.000 0.258 165 A C -2.164 175.549 177.584 0.215 0.000 1.087 165 A CA -1.538 50.548 52.037 0.082 0.000 0.802 165 A CB -1.231 17.833 19.000 0.107 0.000 1.042 165 A HN 0.402 nan 8.150 nan 0.000 0.489 166 P HA 0.299 nan 4.420 nan 0.000 0.269 166 P C -1.104 176.518 177.300 0.536 0.000 1.217 166 P CA 0.615 63.983 63.100 0.447 0.000 0.783 166 P CB 0.119 32.170 31.700 0.586 0.000 0.898 167 Y N -2.173 118.349 120.300 0.369 0.000 2.553 167 Y HA 0.635 5.185 4.550 0.000 0.000 0.347 167 Y C -0.533 175.269 175.900 -0.163 0.000 1.019 167 Y CA -1.567 56.618 58.100 0.141 0.000 1.032 167 Y CB 1.366 39.919 38.460 0.156 0.000 1.284 167 Y HN 0.268 nan 8.280 nan 0.000 0.466 168 E N 2.915 122.897 120.200 -0.363 0.000 2.156 168 E HA 0.360 4.710 4.350 0.000 0.000 0.279 168 E C -0.625 175.839 176.600 -0.225 0.000 0.965 168 E CA -0.976 54.925 56.400 -0.831 0.000 0.789 168 E CB 0.819 29.760 29.700 -1.264 0.000 1.098 168 E HN 0.610 nan 8.360 nan 0.000 0.397 169 I N 5.778 126.236 120.570 -0.186 0.000 2.826 169 I HA -0.011 4.159 4.170 0.000 0.000 0.295 169 I C -1.988 174.110 176.117 -0.031 0.000 1.213 169 I CA -1.980 59.311 61.300 -0.014 0.000 1.436 169 I CB -0.499 37.484 38.000 -0.028 0.000 1.348 169 I HN 0.425 nan 8.210 nan 0.000 0.570 170 P HA -0.004 nan 4.420 nan 0.000 0.260 170 P C 0.664 177.973 177.300 0.015 0.000 1.185 170 P CA 0.012 63.123 63.100 0.018 0.000 0.763 170 P CB 0.280 32.008 31.700 0.046 0.000 0.776 171 K N 3.623 124.022 120.400 -0.001 0.000 2.432 171 K HA -0.087 4.233 4.320 0.000 0.000 0.196 171 K C 0.786 177.403 176.600 0.028 0.000 1.038 171 K CA 0.846 57.144 56.287 0.018 0.000 0.986 171 K CB -0.239 32.270 32.500 0.015 0.000 0.782 171 K HN 0.277 nan 8.250 nan 0.000 0.485 172 N N 1.013 119.725 118.700 0.020 0.000 2.370 172 N HA 0.030 4.770 4.740 0.000 0.000 0.198 172 N C 0.151 175.665 175.510 0.008 0.000 1.156 172 N CA 0.210 53.269 53.050 0.015 0.000 0.839 172 N CB 0.449 38.941 38.487 0.008 0.000 0.989 172 N HN 0.256 nan 8.380 nan 0.000 0.468 173 G N 0.109 108.918 108.800 0.015 0.000 2.788 173 G HA2 0.480 4.441 3.960 0.000 0.000 0.293 173 G HA3 0.480 4.441 3.960 0.000 0.000 0.293 173 G C -2.062 172.844 174.900 0.010 0.000 1.305 173 G CA -1.524 43.571 45.100 -0.009 0.000 1.005 173 G HN -0.151 nan 8.290 nan 0.000 0.496 174 P HA -0.081 nan 4.420 nan 0.000 0.216 174 P C 1.983 179.438 177.300 0.258 0.000 1.153 174 P CA 1.791 64.851 63.100 -0.067 0.000 0.858 174 P CB 0.144 31.460 31.700 -0.639 0.000 0.789 175 T N -1.214 113.449 114.554 0.182 0.000 2.777 175 T HA -0.085 4.265 4.350 0.000 0.000 0.266 175 T C 2.038 176.930 174.700 0.320 0.000 1.040 175 T CA 1.746 64.080 62.100 0.390 0.000 1.141 175 T CB -1.313 67.766 68.868 0.351 0.000 0.868 175 T HN 0.182 nan 8.240 nan 0.000 0.444 176 G N 1.181 110.094 108.800 0.189 0.000 2.418 176 G HA2 -0.059 3.901 3.960 0.000 0.000 0.217 176 G HA3 -0.059 3.901 3.960 0.000 0.000 0.217 176 G C 1.844 176.821 174.900 0.129 0.000 1.158 176 G CA 0.897 46.075 45.100 0.129 0.000 0.771 176 G HN 0.576 nan 8.290 nan 0.000 0.545 177 A N 0.453 123.362 122.820 0.149 0.000 1.933 177 A HA 0.064 4.384 4.320 0.000 0.000 0.218 177 A C 2.342 179.968 177.584 0.071 0.000 1.175 177 A CA 1.387 53.500 52.037 0.125 0.000 0.628 177 A CB -0.428 18.673 19.000 0.168 0.000 0.814 177 A HN 0.370 nan 8.150 nan 0.000 0.444 178 L N -0.580 120.716 121.223 0.122 0.000 2.017 178 L HA -0.148 4.192 4.340 0.000 0.000 0.208 178 L C 2.469 179.269 176.870 -0.116 0.000 1.073 178 L CA 1.657 56.408 54.840 -0.148 0.000 0.745 178 L CB -0.421 41.534 42.059 -0.174 0.000 0.894 178 L HN 0.436 nan 8.230 nan 0.000 0.432 179 L N -0.147 121.142 121.223 0.110 0.000 2.042 179 L HA -0.220 4.120 4.340 0.000 0.000 0.210 179 L C 2.857 179.738 176.870 0.019 0.000 1.076 179 L CA 1.357 56.303 54.840 0.176 0.000 0.749 179 L CB -0.731 41.492 42.059 0.273 0.000 0.893 179 L HN 0.327 nan 8.230 nan 0.000 0.432 180 A N -0.096 122.733 122.820 0.015 0.000 1.858 180 A HA -0.175 4.145 4.320 0.000 0.000 0.216 180 A C 2.516 180.046 177.584 -0.091 0.000 1.190 180 A CA 1.720 53.753 52.037 -0.006 0.000 0.617 180 A CB -0.894 18.117 19.000 0.018 0.000 0.827 180 A HN 0.391 nan 8.150 nan 0.000 0.443 181 A N -0.485 122.249 122.820 -0.143 0.000 2.024 181 A HA 0.169 4.489 4.320 0.000 0.000 0.220 181 A C 2.213 179.604 177.584 -0.322 0.000 1.164 181 A CA 1.967 53.881 52.037 -0.206 0.000 0.643 181 A CB -0.693 18.167 19.000 -0.233 0.000 0.806 181 A HN 1.140 nan 8.150 nan 0.000 0.451 182 A N -1.769 120.753 122.820 -0.497 0.000 2.275 182 A HA 0.434 4.754 4.320 0.000 0.000 0.212 182 A C 1.689 178.857 177.584 -0.693 0.000 1.201 182 A CA 1.046 52.563 52.037 -0.867 0.000 0.843 182 A CB -0.912 16.992 19.000 -1.827 0.000 0.873 182 A HN 1.859 nan 8.150 nan 0.000 0.492 183 G N -1.646 106.976 108.800 -0.297 0.000 2.249 183 G HA2 -0.239 3.721 3.960 0.000 0.000 0.273 183 G HA3 -0.239 3.721 3.960 0.000 0.000 0.273 183 G C -0.322 174.678 174.900 0.167 0.000 1.036 183 G CA 0.404 45.474 45.100 -0.049 0.000 0.824 183 G HN 0.389 nan 8.290 nan 0.000 0.504 184 W N 1.140 122.466 121.300 0.044 0.000 2.520 184 W HA 0.526 5.186 4.660 0.000 0.000 0.323 184 W C 0.994 177.542 176.519 0.049 0.000 1.062 184 W CA -1.705 55.656 57.345 0.026 0.000 1.215 184 W CB 0.410 29.877 29.460 0.013 0.000 1.340 184 W HN 0.420 nan 8.180 nan 0.000 0.516 185 H N 0.553 119.791 119.070 0.281 0.000 2.690 185 H HA 0.488 5.044 4.556 0.000 0.000 0.365 185 H C 0.047 175.408 175.328 0.055 0.000 1.142 185 H CA 0.200 56.352 56.048 0.174 0.000 1.417 185 H CB 1.301 31.163 29.762 0.168 0.000 1.446 185 H HN 0.472 nan 8.280 nan 0.000 0.599 186 A N 3.526 126.458 122.820 0.186 0.000 2.460 186 A HA 0.126 4.446 4.320 0.000 0.000 0.258 186 A C -0.689 176.705 177.584 -0.318 0.000 1.300 186 A CA -0.788 51.193 52.037 -0.094 0.000 0.913 186 A CB -0.405 18.492 19.000 -0.173 0.000 1.031 186 A HN 0.643 nan 8.150 nan 0.000 0.512 187 W N 0.497 121.694 121.300 -0.173 0.000 2.496 187 W HA 0.573 5.233 4.660 0.000 0.000 0.327 187 W C 0.451 176.685 176.519 -0.475 0.000 1.086 187 W CA -0.504 56.447 57.345 -0.657 0.000 1.222 187 W CB 0.868 29.131 29.460 -1.995 0.000 1.304 187 W HN 0.043 nan 8.180 nan 0.000 0.547 188 R N 3.623 124.000 120.500 -0.205 0.000 2.474 188 R HA 0.410 4.751 4.340 0.000 0.000 0.295 188 R C -2.235 174.132 176.300 0.110 0.000 0.980 188 R CA -1.778 54.239 56.100 -0.139 0.000 0.934 188 R CB 1.087 31.144 30.300 -0.406 0.000 1.101 188 R HN 0.132 nan 8.270 nan 0.000 0.469 189 P HA 0.030 nan 4.420 nan 0.000 0.272 189 P C -0.645 176.944 177.300 0.482 0.000 1.230 189 P CA -0.242 63.099 63.100 0.402 0.000 0.788 189 P CB 0.538 32.414 31.700 0.294 0.000 0.949 190 A N 2.531 125.626 122.820 0.457 0.000 2.498 190 A HA 0.336 4.656 4.320 0.000 0.000 0.239 190 A C 0.536 178.401 177.584 0.467 0.000 1.068 190 A CA 0.355 52.647 52.037 0.425 0.000 0.766 190 A CB -0.598 18.620 19.000 0.362 0.000 1.003 190 A HN 0.862 nan 8.150 nan 0.000 0.497 191 H N -0.017 119.148 119.070 0.159 0.000 3.064 191 H HA 0.569 5.126 4.556 0.000 0.000 0.352 191 H C -2.077 173.124 175.328 -0.212 0.000 1.260 191 H CA -1.172 54.763 56.048 -0.188 0.000 1.160 191 H CB 0.579 30.058 29.762 -0.471 0.000 1.879 191 H HN 0.485 nan 8.280 nan 0.000 0.544 192 L N 2.577 123.608 121.223 -0.320 0.000 2.322 192 L HA 0.349 4.689 4.340 0.000 0.000 0.281 192 L C 0.032 176.554 176.870 -0.581 0.000 1.014 192 L CA -0.748 53.849 54.840 -0.404 0.000 0.815 192 L CB 1.462 43.361 42.059 -0.267 0.000 1.247 192 L HN 0.515 nan 8.230 nan 0.000 0.421 193 H N 1.779 120.376 119.070 -0.788 0.000 2.467 193 H HA 0.310 4.867 4.556 0.000 0.000 0.331 193 H C -1.384 173.309 175.328 -1.058 0.000 1.120 193 H CA -0.145 55.285 56.048 -1.029 0.000 1.270 193 H CB 1.536 29.961 29.762 -2.229 0.000 1.466 193 H HN 0.482 nan 8.280 nan 0.000 0.504 194 W N 2.828 123.926 121.300 -0.337 0.000 2.957 194 W HA 0.467 5.127 4.660 0.000 0.000 0.336 194 W C -0.685 175.838 176.519 0.007 0.000 1.087 194 W CA -0.476 56.791 57.345 -0.129 0.000 1.235 194 W CB 1.176 30.534 29.460 -0.171 0.000 1.399 194 W HN 0.294 nan 8.180 nan 0.000 0.480 195 I N 4.569 125.340 120.570 0.335 0.000 2.378 195 I HA 0.460 4.630 4.170 0.000 0.000 0.291 195 I C -0.429 175.741 176.117 0.089 0.000 0.992 195 I CA -0.834 60.565 61.300 0.165 0.000 1.154 195 I CB 0.974 38.993 38.000 0.033 0.000 1.315 195 I HN 0.234 nan 8.210 nan 0.000 0.448 196 I N 5.916 126.498 120.570 0.020 0.000 2.436 196 I HA 0.742 4.912 4.170 0.000 0.000 0.289 196 I C -0.270 175.841 176.117 -0.011 0.000 1.010 196 I CA -0.450 60.824 61.300 -0.042 0.000 1.098 196 I CB 1.940 39.839 38.000 -0.170 0.000 1.266 196 I HN 0.605 nan 8.210 nan 0.000 0.434 197 A N 5.946 128.762 122.820 -0.006 0.000 2.486 197 A HA 0.864 5.184 4.320 0.000 0.000 0.300 197 A C -1.135 176.463 177.584 0.024 0.000 1.048 197 A CA -0.677 51.373 52.037 0.021 0.000 0.696 197 A CB 2.161 21.175 19.000 0.024 0.000 1.278 197 A HN 0.701 nan 8.150 nan 0.000 0.405 198 K N 1.719 122.156 120.400 0.062 0.000 2.550 198 K HA 0.312 4.632 4.320 0.000 0.000 0.252 198 K C -0.990 175.718 176.600 0.180 0.000 0.943 198 K CA -0.526 55.810 56.287 0.083 0.000 0.806 198 K CB 1.284 33.783 32.500 -0.002 0.000 1.289 198 K HN 0.676 nan 8.250 nan 0.000 0.435 199 E N 1.682 121.967 120.200 0.141 0.000 2.652 199 E HA -0.019 4.331 4.350 0.000 0.000 0.255 199 E C 0.876 177.589 176.600 0.188 0.000 0.952 199 E CA 2.029 58.507 56.400 0.131 0.000 0.947 199 E CB 0.632 30.384 29.700 0.086 0.000 0.912 199 E HN 0.932 nan 8.360 nan 0.000 0.489 200 G N 2.690 111.541 108.800 0.085 0.000 2.175 200 G HA2 -0.280 3.680 3.960 0.000 0.000 0.244 200 G HA3 -0.280 3.680 3.960 0.000 0.000 0.244 200 G C -0.308 174.423 174.900 -0.281 0.000 0.982 200 G CA 0.175 45.230 45.100 -0.074 0.000 0.641 200 G HN 0.424 nan 8.290 nan 0.000 0.527 201 Y N 0.240 120.552 120.300 0.020 0.000 2.570 201 Y HA 0.613 5.163 4.550 0.000 0.000 0.345 201 Y C 0.464 176.377 175.900 0.021 0.000 1.014 201 Y CA -1.079 57.035 58.100 0.023 0.000 1.063 201 Y CB 1.211 39.687 38.460 0.028 0.000 1.272 201 Y HN 0.093 nan 8.280 nan 0.000 0.477 202 E N 0.993 121.298 120.200 0.176 0.000 2.259 202 E HA 0.278 4.628 4.350 0.000 0.000 0.281 202 E C -0.615 176.054 176.600 0.115 0.000 1.037 202 E CA -0.353 56.112 56.400 0.108 0.000 0.854 202 E CB 0.957 30.704 29.700 0.080 0.000 1.051 202 E HN 0.523 nan 8.360 nan 0.000 0.409 203 S N 2.464 118.212 115.700 0.081 0.000 2.576 203 S HA 0.158 4.628 4.470 0.000 0.000 0.272 203 S C -0.047 174.591 174.600 0.063 0.000 1.352 203 S CA -0.337 57.900 58.200 0.063 0.000 1.021 203 S CB 0.472 63.695 63.200 0.038 0.000 0.887 203 S HN 0.380 nan 8.310 nan 0.000 0.542 204 L N 1.974 123.230 121.223 0.055 0.000 2.381 204 L HA 0.452 4.792 4.340 0.000 0.000 0.274 204 L C -0.995 175.920 176.870 0.075 0.000 0.988 204 L CA -0.309 54.575 54.840 0.073 0.000 0.824 204 L CB 1.878 43.989 42.059 0.086 0.000 1.263 204 L HN 0.589 nan 8.230 nan 0.000 0.410 205 T N 2.811 117.420 114.554 0.093 0.000 2.770 205 T HA 0.546 4.896 4.350 0.000 0.000 0.283 205 T C -0.293 174.487 174.700 0.135 0.000 0.988 205 T CA -0.152 62.019 62.100 0.118 0.000 0.957 205 T CB 1.671 70.600 68.868 0.103 0.000 0.930 205 T HN 0.708 nan 8.240 nan 0.000 0.443 206 T N 2.559 117.209 114.554 0.160 0.000 2.671 206 T HA 0.562 4.912 4.350 0.000 0.000 0.300 206 T C -1.903 172.851 174.700 0.090 0.000 1.238 206 T CA -0.593 61.591 62.100 0.139 0.000 1.020 206 T CB 1.784 70.757 68.868 0.175 0.000 1.503 206 T HN 0.543 nan 8.240 nan 0.000 0.497 207 Q N 0.721 120.506 119.800 -0.025 0.000 2.379 207 Q HA 0.614 4.954 4.340 0.000 0.000 0.278 207 Q C -1.848 173.912 176.000 -0.401 0.000 1.068 207 Q CA -0.967 54.659 55.803 -0.294 0.000 0.816 207 Q CB 2.426 30.820 28.738 -0.572 0.000 1.387 207 Q HN 0.314 nan 8.270 nan 0.000 0.413 208 L N 2.092 123.029 121.223 -0.478 0.000 2.362 208 L HA 0.555 4.895 4.340 0.000 0.000 0.275 208 L C -1.093 175.326 176.870 -0.753 0.000 0.998 208 L CA -0.488 54.057 54.840 -0.492 0.000 0.820 208 L CB 1.023 42.937 42.059 -0.242 0.000 1.270 208 L HN 0.609 nan 8.230 nan 0.000 0.415 209 Y N 1.903 121.956 120.300 -0.412 0.000 2.730 209 Y HA 0.640 5.190 4.550 0.000 0.000 0.325 209 Y C -0.603 174.874 175.900 -0.705 0.000 1.132 209 Y CA -0.773 57.053 58.100 -0.455 0.000 1.206 209 Y CB 1.208 39.576 38.460 -0.153 0.000 1.390 209 Y HN 0.249 nan 8.280 nan 0.000 0.555 210 F N 0.350 120.419 119.950 0.200 0.000 2.449 210 F HA 0.301 4.828 4.527 0.000 0.000 0.342 210 F C -0.123 175.707 175.800 0.050 0.000 1.127 210 F CA -1.350 56.700 58.000 0.083 0.000 0.975 210 F CB 1.262 40.276 39.000 0.023 0.000 1.146 210 F HN 0.412 nan 8.300 nan 0.000 0.444 211 E N 1.639 121.936 120.200 0.163 0.000 2.481 211 E HA -0.020 4.330 4.350 0.000 0.000 0.263 211 E C -0.141 176.499 176.600 0.066 0.000 0.992 211 E CA 0.136 56.586 56.400 0.084 0.000 0.938 211 E CB 0.003 29.738 29.700 0.058 0.000 0.933 211 E HN 0.845 nan 8.360 nan 0.000 0.453 212 N N 0.469 119.182 118.700 0.022 0.000 2.713 212 N HA -0.196 4.544 4.740 0.000 0.000 0.251 212 N C 0.109 175.607 175.510 -0.021 0.000 1.117 212 N CA 0.611 53.653 53.050 -0.014 0.000 0.770 212 N CB -1.146 37.328 38.487 -0.022 0.000 1.137 212 N HN 0.718 nan 8.380 nan 0.000 0.566 213 G N 0.459 109.279 108.800 0.033 0.000 2.398 213 G HA2 0.166 4.126 3.960 0.000 0.000 0.246 213 G HA3 0.166 4.126 3.960 0.000 0.000 0.246 213 G C -0.079 174.796 174.900 -0.042 0.000 1.289 213 G CA -0.303 44.824 45.100 0.045 0.000 0.869 213 G HN 0.295 nan 8.290 nan 0.000 0.543 214 Q N 0.726 120.444 119.800 -0.136 0.000 2.315 214 Q HA 0.025 4.365 4.340 0.000 0.000 0.289 214 Q C -0.071 175.806 176.000 -0.204 0.000 1.044 214 Q CA 0.440 56.004 55.803 -0.399 0.000 0.920 214 Q CB 0.158 28.505 28.738 -0.651 0.000 1.214 214 Q HN 0.730 nan 8.270 nan 0.000 0.392 215 W N -0.354 120.892 121.300 -0.091 0.000 1.619 215 W HA -0.314 4.346 4.660 0.000 0.000 0.250 215 W C 1.599 178.085 176.519 -0.056 0.000 1.014 215 W CA 0.611 57.918 57.345 -0.063 0.000 0.427 215 W CB -2.285 27.166 29.460 -0.015 0.000 2.027 215 W HN 0.839 nan 8.180 nan 0.000 1.216 216 T N -2.749 111.851 114.554 0.077 0.000 2.881 216 T HA 0.028 4.379 4.350 0.000 0.000 0.270 216 T C 1.671 176.322 174.700 -0.081 0.000 1.068 216 T CA 1.488 63.559 62.100 -0.048 0.000 1.131 216 T CB -0.555 68.276 68.868 -0.061 0.000 0.871 216 T HN 0.452 nan 8.240 nan 0.000 0.479 217 G N -0.457 108.325 108.800 -0.030 0.000 3.189 217 G HA2 0.340 4.300 3.960 0.000 0.000 0.225 217 G HA3 0.340 4.300 3.960 0.000 0.000 0.225 217 G C 0.720 175.630 174.900 0.017 0.000 1.159 217 G CA 0.063 45.142 45.100 -0.034 0.000 0.763 217 G HN 0.495 nan 8.290 nan 0.000 0.549 218 S N 0.370 116.135 115.700 0.108 0.000 2.941 218 S HA 0.174 4.644 4.470 0.000 0.000 0.248 218 S C -0.896 173.879 174.600 0.292 0.000 0.962 218 S CA -0.632 57.714 58.200 0.242 0.000 1.092 218 S CB 0.017 63.489 63.200 0.454 0.000 1.113 218 S HN 0.289 nan 8.310 nan 0.000 0.512 219 D N 1.343 121.788 120.400 0.076 0.000 2.401 219 D HA 0.035 4.675 4.640 0.000 0.000 0.254 219 D C 1.378 177.609 176.300 -0.116 0.000 1.192 219 D CA 0.166 54.169 54.000 0.005 0.000 0.885 219 D CB 1.312 42.034 40.800 -0.130 0.000 1.147 219 D HN 0.128 nan 8.370 nan 0.000 0.478 220 V N 4.219 124.053 119.914 -0.133 0.000 2.453 220 V HA -0.231 3.889 4.120 0.000 0.000 0.252 220 V C 1.807 177.672 176.094 -0.383 0.000 1.068 220 V CA 2.584 64.688 62.300 -0.326 0.000 1.070 220 V CB -0.440 31.198 31.823 -0.308 0.000 0.664 220 V HN 0.723 nan 8.190 nan 0.000 0.461 221 A N -0.937 121.697 122.820 -0.311 0.000 2.275 221 A HA 0.155 4.475 4.320 0.000 0.000 0.212 221 A C 0.974 178.371 177.584 -0.311 0.000 1.201 221 A CA 0.453 52.309 52.037 -0.301 0.000 0.843 221 A CB -0.381 18.495 19.000 -0.208 0.000 0.873 221 A HN 0.702 nan 8.150 nan 0.000 0.492 222 N N -1.449 117.034 118.700 -0.362 0.000 2.716 222 N HA -0.226 4.514 4.740 0.000 0.000 0.250 222 N C 0.604 175.935 175.510 -0.298 0.000 1.033 222 N CA 0.859 53.644 53.050 -0.441 0.000 0.727 222 N CB -1.036 36.928 38.487 -0.870 0.000 0.950 222 N HN 0.710 nan 8.380 nan 0.000 0.541 223 A N -0.966 121.745 122.820 -0.182 0.000 2.469 223 A HA 0.257 4.577 4.320 0.000 0.000 0.245 223 A C 0.733 178.278 177.584 -0.064 0.000 1.221 223 A CA 0.230 52.234 52.037 -0.056 0.000 0.946 223 A CB 0.768 19.773 19.000 0.009 0.000 1.049 223 A HN 0.261 nan 8.150 nan 0.000 0.529 224 V N 0.313 120.063 119.914 -0.273 0.000 2.686 224 V HA 0.593 4.713 4.120 0.000 0.000 0.295 224 V C -0.651 175.323 176.094 -0.200 0.000 1.057 224 V CA -0.408 61.611 62.300 -0.468 0.000 1.012 224 V CB 1.207 32.396 31.823 -1.056 0.000 1.006 224 V HN 0.359 nan 8.190 nan 0.000 0.477 225 K N 4.482 124.818 120.400 -0.107 0.000 2.435 225 K HA 0.510 4.830 4.320 0.000 0.000 0.251 225 K C -2.353 174.233 176.600 -0.024 0.000 0.954 225 K CA -1.720 54.545 56.287 -0.037 0.000 0.820 225 K CB 2.067 34.582 32.500 0.025 0.000 1.292 225 K HN 0.278 nan 8.250 nan 0.000 0.436 226 P HA -0.145 nan 4.420 nan 0.000 0.220 226 P C 0.102 177.416 177.300 0.024 0.000 1.148 226 P CA 1.199 64.294 63.100 -0.008 0.000 0.803 226 P CB 0.276 31.971 31.700 -0.008 0.000 0.782 227 E N -0.916 119.311 120.200 0.045 0.000 2.478 227 E HA -0.020 4.330 4.350 0.000 0.000 0.198 227 E C 1.159 177.829 176.600 0.117 0.000 1.046 227 E CA 0.598 57.045 56.400 0.077 0.000 0.870 227 E CB -0.577 29.173 29.700 0.083 0.000 0.818 227 E HN 0.305 nan 8.360 nan 0.000 0.527 228 L N 0.236 121.514 121.223 0.092 0.000 2.769 228 L HA 0.260 4.600 4.340 0.000 0.000 0.240 228 L C -0.266 176.645 176.870 0.068 0.000 1.163 228 L CA -0.270 54.613 54.840 0.071 0.000 0.962 228 L CB 0.164 42.332 42.059 0.181 0.000 1.258 228 L HN 0.030 nan 8.230 nan 0.000 0.513 229 L N 1.325 122.584 121.223 0.059 0.000 2.264 229 L HA 0.396 4.737 4.340 0.000 0.000 0.289 229 L C -0.318 176.563 176.870 0.019 0.000 1.044 229 L CA -0.192 54.670 54.840 0.037 0.000 0.807 229 L CB 1.266 43.345 42.059 0.034 0.000 1.192 229 L HN 0.026 nan 8.230 nan 0.000 0.425 230 L N 2.662 123.871 121.223 -0.025 0.000 2.334 230 L HA 0.444 4.784 4.340 0.000 0.000 0.277 230 L C 0.437 177.373 176.870 0.110 0.000 1.075 230 L CA -0.348 54.511 54.840 0.032 0.000 0.804 230 L CB 1.611 43.673 42.059 0.004 0.000 1.174 230 L HN 0.683 nan 8.230 nan 0.000 0.438 231 S N 2.900 118.657 115.700 0.095 0.000 2.480 231 S HA 0.602 5.072 4.470 0.000 0.000 0.286 231 S C -0.604 174.072 174.600 0.126 0.000 1.180 231 S CA -0.871 57.388 58.200 0.099 0.000 1.075 231 S CB 1.316 64.551 63.200 0.059 0.000 0.996 231 S HN 0.280 nan 8.310 nan 0.000 0.487 232 L N 3.217 124.518 121.223 0.130 0.000 2.275 232 L HA 0.470 4.810 4.340 0.000 0.000 0.288 232 L C -0.230 176.763 176.870 0.206 0.000 1.046 232 L CA -0.076 54.858 54.840 0.156 0.000 0.805 232 L CB 0.931 42.981 42.059 -0.015 0.000 1.193 232 L HN 0.706 nan 8.230 nan 0.000 0.426 233 D N 2.986 123.518 120.400 0.219 0.000 2.317 233 D HA 0.138 4.778 4.640 0.000 0.000 0.234 233 D C 0.126 176.540 176.300 0.189 0.000 1.112 233 D CA -0.404 53.696 54.000 0.167 0.000 0.840 233 D CB 1.343 42.196 40.800 0.088 0.000 1.078 233 D HN 0.235 nan 8.370 nan 0.000 0.486 234 K N 3.050 123.531 120.400 0.134 0.000 2.339 234 K HA 0.232 4.552 4.320 0.000 0.000 0.286 234 K C -0.471 176.014 176.600 -0.192 0.000 1.050 234 K CA -0.409 55.786 56.287 -0.153 0.000 0.956 234 K CB 0.580 32.974 32.500 -0.176 0.000 0.990 234 K HN 0.392 nan 8.250 nan 0.000 0.475 235 I N 2.953 123.314 120.570 -0.348 0.000 2.439 235 I HA 0.318 4.489 4.170 0.000 0.000 0.283 235 I C -0.954 174.930 176.117 -0.388 0.000 1.023 235 I CA -0.286 60.821 61.300 -0.322 0.000 1.100 235 I CB 0.950 38.778 38.000 -0.287 0.000 1.238 235 I HN 0.871 nan 8.210 nan 0.000 0.445 236 E N 6.522 126.581 120.200 -0.235 0.000 1.932 236 E HA 0.634 4.985 4.350 0.000 0.000 0.275 236 E C -0.337 176.184 176.600 -0.132 0.000 1.159 236 E CA 0.038 56.329 56.400 -0.182 0.000 0.905 236 E CB 0.646 nan 29.700 nan 0.000 1.059 236 E HN 0.934 nan 8.360 nan 0.000 0.400 242 H N -0.573 118.343 119.070 -0.258 0.000 2.902 242 H HA 0.753 5.309 4.556 0.000 0.000 0.297 242 H C -1.730 173.343 175.328 -0.424 0.000 1.406 242 H CA -0.907 54.987 56.048 -0.256 0.000 1.134 242 H CB 0.473 30.208 29.762 -0.045 0.000 1.833 242 H HN 0.089 nan 8.280 nan 0.000 0.527 243 F N -0.100 119.997 119.950 0.245 0.000 2.522 243 F HA 0.560 5.088 4.527 0.000 0.000 0.324 243 F C -0.025 175.931 175.800 0.261 0.000 1.077 243 F CA -0.568 57.530 58.000 0.162 0.000 0.944 243 F CB 2.281 41.334 39.000 0.089 0.000 1.175 243 F HN 0.546 nan 8.300 nan 0.000 0.468 244 E N 0.399 120.828 120.200 0.383 0.000 2.317 244 E HA 0.607 4.957 4.350 0.000 0.000 0.270 244 E C -1.122 175.598 176.600 0.201 0.000 0.885 244 E CA -0.860 55.704 56.400 0.274 0.000 0.760 244 E CB 2.797 32.619 29.700 0.204 0.000 1.227 244 E HN 0.564 nan 8.360 nan 0.000 0.434 245 T N 0.019 114.644 114.554 0.119 0.000 2.769 245 T HA 0.496 4.846 4.350 0.000 0.000 0.306 245 T C -1.658 172.905 174.700 -0.229 0.000 1.400 245 T CA -0.417 61.691 62.100 0.012 0.000 1.007 245 T CB 1.834 70.779 68.868 0.128 0.000 1.392 245 T HN 0.259 nan 8.240 nan 0.000 0.500 246 S N 0.649 116.171 115.700 -0.296 0.000 2.546 246 S HA 0.812 5.282 4.470 0.000 0.000 0.274 246 S C -2.219 172.160 174.600 -0.368 0.000 1.121 246 S CA -0.473 57.489 58.200 -0.398 0.000 0.887 246 S CB 1.408 64.476 63.200 -0.220 0.000 1.094 246 S HN 0.630 nan 8.310 nan 0.000 0.474 247 Y N 1.707 121.639 120.300 -0.614 0.000 2.521 247 Y HA 0.460 5.010 4.550 0.000 0.000 0.332 247 Y C -1.217 174.373 175.900 -0.515 0.000 1.121 247 Y CA -0.637 57.142 58.100 -0.534 0.000 1.037 247 Y CB 1.256 39.376 38.460 -0.566 0.000 1.330 247 Y HN 0.562 nan 8.280 nan 0.000 0.452 248 K N 5.973 125.672 120.400 -1.169 0.000 2.367 248 K HA 0.454 4.775 4.320 0.000 0.000 0.263 248 K C -1.703 174.377 176.600 -0.866 0.000 1.000 248 K CA -0.428 55.401 56.287 -0.763 0.000 0.891 248 K CB 0.455 32.657 32.500 -0.497 0.000 1.117 248 K HN 0.513 nan 8.250 nan 0.000 0.443 249 F N 1.385 121.227 119.950 -0.181 0.000 2.375 249 F HA 0.272 4.799 4.527 0.000 0.000 0.333 249 F C 0.792 176.560 175.800 -0.053 0.000 1.104 249 F CA -0.332 57.657 58.000 -0.018 0.000 1.149 249 F CB 1.623 40.660 39.000 0.060 0.000 1.190 249 F HN 0.257 nan 8.300 nan 0.000 0.533 250 T N 4.039 118.690 114.554 0.162 0.000 2.824 250 T HA 0.551 4.901 4.350 0.000 0.000 0.282 250 T C -1.017 173.751 174.700 0.113 0.000 0.993 250 T CA -0.506 61.650 62.100 0.093 0.000 0.967 250 T CB 1.283 70.178 68.868 0.045 0.000 0.960 250 T HN 0.146 nan 8.240 nan 0.000 0.441 251 L N 2.823 124.094 121.223 0.081 0.000 2.322 251 L HA 0.679 5.019 4.340 0.000 0.000 0.281 251 L C 0.691 177.683 176.870 0.204 0.000 1.014 251 L CA -0.222 54.683 54.840 0.108 0.000 0.815 251 L CB 1.394 43.455 42.059 0.004 0.000 1.247 251 L HN 0.823 nan 8.230 nan 0.000 0.421 252 G N 1.521 110.450 108.800 0.216 0.000 2.353 252 G HA2 0.387 4.348 3.960 0.000 0.000 0.284 252 G HA3 0.387 4.348 3.960 0.000 0.000 0.284 252 G C -0.379 174.664 174.900 0.238 0.000 1.172 252 G CA -0.390 44.833 45.100 0.204 0.000 0.854 252 G HN 0.419 nan 8.290 nan 0.000 0.485 253 K N 1.284 121.748 120.400 0.106 0.000 2.276 253 K HA 0.499 4.819 4.320 0.000 0.000 0.259 253 K C 0.723 177.206 176.600 -0.196 0.000 1.001 253 K CA 0.425 56.528 56.287 -0.307 0.000 0.927 253 K CB 0.673 32.980 32.500 -0.322 0.000 0.969 253 K HN 1.336 nan 8.250 nan 0.000 0.490 254 V N 0.000 119.743 119.914 -0.284 0.000 2.409 254 V HA 0.000 4.120 4.120 0.000 0.000 0.244 254 V CA 0.000 62.210 62.300 -0.150 0.000 1.235 254 V CB 0.000 31.767 31.823 -0.093 0.000 1.184 254 V HN 0.000 nan 8.190 nan 0.000 0.556