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_E 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 SLDKIEAXXG 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 0.085 115.780 115.700 -0.009 0.000 2.422 2 S HA -0.233 4.237 4.470 -0.000 0.000 0.248 2 S C 1.878 176.470 174.600 -0.012 0.000 1.069 2 S CA 3.035 61.228 58.200 -0.011 0.000 1.214 2 S CB -0.290 62.904 63.200 -0.011 0.000 1.122 2 S HN 1.251 nan 8.310 nan 0.000 0.432 3 T N 0.416 114.964 114.554 -0.011 0.000 2.665 3 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 3 T C 1.414 176.108 174.700 -0.011 0.000 1.035 3 T CA 1.991 64.084 62.100 -0.011 0.000 1.151 3 T CB -0.673 68.189 68.868 -0.010 0.000 0.862 3 T HN 0.413 nan 8.240 nan 0.000 0.438 4 D N -0.206 120.188 120.400 -0.009 0.000 2.123 4 D HA -0.058 4.582 4.640 -0.000 0.000 0.196 4 D C 2.299 178.593 176.300 -0.010 0.000 0.992 4 D CA 0.968 54.963 54.000 -0.008 0.000 0.833 4 D CB -0.108 40.688 40.800 -0.007 0.000 0.954 4 D HN 0.306 nan 8.370 nan 0.000 0.455 5 R N -0.220 120.273 120.500 -0.010 0.000 2.062 5 R HA -0.085 4.255 4.340 -0.000 0.000 0.229 5 R C 1.895 178.186 176.300 -0.015 0.000 1.128 5 R CA 1.613 57.706 56.100 -0.011 0.000 0.960 5 R CB -0.340 29.953 30.300 -0.011 0.000 0.855 5 R HN 0.065 nan 8.270 nan 0.000 0.432 6 T N -0.055 114.489 114.554 -0.017 0.000 2.684 6 T HA -0.118 4.231 4.350 -0.000 0.000 0.267 6 T C 1.739 176.427 174.700 -0.020 0.000 1.036 6 T CA 1.480 63.567 62.100 -0.021 0.000 1.148 6 T CB -0.701 68.154 68.868 -0.022 0.000 0.863 6 T HN 0.607 nan 8.240 nan 0.000 0.436 7 G N 1.460 110.250 108.800 -0.016 0.000 2.446 7 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.217 7 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.217 7 G C 1.586 176.478 174.900 -0.013 0.000 1.168 7 G CA 1.310 46.401 45.100 -0.014 0.000 0.771 7 G HN 0.486 nan 8.290 nan 0.000 0.551 8 N N 0.610 119.302 118.700 -0.012 0.000 2.043 8 N HA -0.071 4.669 4.740 -0.000 0.000 0.193 8 N C 2.223 177.725 175.510 -0.013 0.000 1.037 8 N CA 1.462 54.505 53.050 -0.011 0.000 0.851 8 N CB -0.286 38.196 38.487 -0.009 0.000 1.027 8 N HN 0.414 nan 8.380 nan 0.000 0.422 9 I N -0.528 120.033 120.570 -0.017 0.000 2.163 9 I HA -0.219 3.951 4.170 -0.000 0.000 0.240 9 I C 2.049 178.151 176.117 -0.025 0.000 1.081 9 I CA 0.773 62.060 61.300 -0.021 0.000 1.353 9 I CB -0.298 37.686 38.000 -0.026 0.000 1.054 9 I HN 0.007 nan 8.210 nan 0.000 0.407 10 V N 1.064 120.962 119.914 -0.028 0.000 2.343 10 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 10 V C 2.613 178.696 176.094 -0.020 0.000 1.051 10 V CA 2.108 64.391 62.300 -0.029 0.000 1.036 10 V CB -1.585 30.219 31.823 -0.032 0.000 0.654 10 V HN 0.585 nan 8.190 nan 0.000 0.451 11 G N -0.182 108.609 108.800 -0.015 0.000 2.440 11 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 11 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 11 G C 1.683 176.578 174.900 -0.007 0.000 1.154 11 G CA 1.025 46.119 45.100 -0.010 0.000 0.767 11 G HN 0.477 nan 8.290 nan 0.000 0.552 12 K N -0.505 119.890 120.400 -0.008 0.000 2.097 12 K HA 0.085 4.405 4.320 -0.000 0.000 0.205 12 K C 2.679 179.278 176.600 -0.002 0.000 1.050 12 K CA 1.074 57.359 56.287 -0.004 0.000 0.938 12 K CB -0.180 32.318 32.500 -0.004 0.000 0.718 12 K HN 0.313 nan 8.250 nan 0.000 0.442 13 M N 0.234 119.830 119.600 -0.008 0.000 2.099 13 M HA -0.125 4.354 4.480 -0.000 0.000 0.262 13 M C 2.146 178.449 176.300 0.005 0.000 1.067 13 M CA 1.527 56.824 55.300 -0.006 0.000 1.124 13 M CB -0.278 32.306 32.600 -0.027 0.000 1.353 13 M HN 0.101 nan 8.290 nan 0.000 0.410 14 I N 0.298 120.868 120.570 0.001 0.000 2.226 14 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 14 I C 2.732 178.854 176.117 0.008 0.000 1.100 14 I CA 1.273 62.577 61.300 0.008 0.000 1.374 14 I CB -0.578 37.424 38.000 0.003 0.000 1.057 14 I HN 0.261 nan 8.210 nan 0.000 0.413 15 A N 0.720 123.542 122.820 0.003 0.000 1.908 15 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 15 A C 2.527 180.115 177.584 0.006 0.000 1.181 15 A CA 1.944 53.982 52.037 0.002 0.000 0.627 15 A CB -0.797 18.203 19.000 -0.000 0.000 0.818 15 A HN 0.449 nan 8.150 nan 0.000 0.445 16 A N -0.194 122.633 122.820 0.012 0.000 1.898 16 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 16 A C 2.106 179.704 177.584 0.024 0.000 1.181 16 A CA 1.420 53.468 52.037 0.018 0.000 0.620 16 A CB -0.566 18.449 19.000 0.025 0.000 0.819 16 A HN 0.492 nan 8.150 nan 0.000 0.442 17 I N 0.053 120.641 120.570 0.029 0.000 2.179 17 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 17 I C 2.182 178.310 176.117 0.017 0.000 1.088 17 I CA 1.773 63.094 61.300 0.035 0.000 1.357 17 I CB -0.567 37.462 38.000 0.050 0.000 1.051 17 I HN 0.412 nan 8.210 nan 0.000 0.409 18 N N 0.658 119.362 118.700 0.006 0.000 2.223 18 N HA -0.153 4.587 4.740 -0.000 0.000 0.185 18 N C 1.912 177.413 175.510 -0.014 0.000 1.016 18 N CA 1.072 54.114 53.050 -0.013 0.000 0.863 18 N CB -0.178 38.297 38.487 -0.020 0.000 0.983 18 N HN 0.358 nan 8.380 nan 0.000 0.429 19 A N 0.582 123.399 122.820 -0.004 0.000 1.933 19 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 19 A C 2.337 179.919 177.584 -0.002 0.000 1.175 19 A CA 1.085 53.120 52.037 -0.004 0.000 0.628 19 A CB -0.643 18.358 19.000 0.002 0.000 0.814 19 A HN 0.104 nan 8.150 nan 0.000 0.444 20 V N 0.164 120.082 119.914 0.005 0.000 2.358 20 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 20 V C 2.393 178.483 176.094 -0.005 0.000 1.047 20 V CA 1.877 64.181 62.300 0.007 0.000 1.035 20 V CB -0.697 31.139 31.823 0.021 0.000 0.658 20 V HN 0.570 nan 8.190 nan 0.000 0.452 21 I N -0.328 120.233 120.570 -0.014 0.000 2.194 21 I HA -0.264 3.906 4.170 -0.000 0.000 0.246 21 I C 2.603 178.694 176.117 -0.044 0.000 1.093 21 I CA 1.424 62.702 61.300 -0.035 0.000 1.355 21 I CB -0.305 37.660 38.000 -0.058 0.000 1.046 21 I HN 0.239 nan 8.210 nan 0.000 0.413 22 K N 0.368 120.745 120.400 -0.038 0.000 2.031 22 K HA -0.176 4.144 4.320 -0.000 0.000 0.205 22 K C 1.695 178.280 176.600 -0.024 0.000 1.049 22 K CA 1.472 57.737 56.287 -0.036 0.000 0.939 22 K CB -0.796 31.686 32.500 -0.030 0.000 0.717 22 K HN 0.267 nan 8.250 nan 0.000 0.438 23 D N 0.646 121.037 120.400 -0.015 0.000 2.092 23 D HA -0.168 4.472 4.640 -0.000 0.000 0.193 23 D C 1.283 177.578 176.300 -0.008 0.000 0.994 23 D CA 1.296 55.291 54.000 -0.008 0.000 0.828 23 D CB 0.118 40.917 40.800 -0.001 0.000 0.963 23 D HN 0.087 nan 8.370 nan 0.000 0.450 24 E N -0.309 119.885 120.200 -0.010 0.000 2.489 24 E HA 0.109 4.459 4.350 -0.000 0.000 0.193 24 E C -0.250 176.340 176.600 -0.017 0.000 1.057 24 E CA 0.072 56.466 56.400 -0.010 0.000 0.866 24 E CB 0.027 29.722 29.700 -0.009 0.000 0.916 24 E HN 0.213 nan 8.360 nan 0.000 0.500 25 K N -0.352 120.033 120.400 -0.024 0.000 3.244 25 K HA -0.160 4.160 4.320 -0.000 0.000 0.270 25 K C -0.704 175.874 176.600 -0.036 0.000 1.016 25 K CA 0.153 56.421 56.287 -0.032 0.000 0.754 25 K CB -2.129 30.359 32.500 -0.020 0.000 1.326 25 K HN -0.020 nan 8.250 nan 0.000 0.465 26 V N 1.752 121.638 119.914 -0.046 0.000 2.694 26 V HA -0.032 4.088 4.120 -0.000 0.000 0.306 26 V C 1.235 177.291 176.094 -0.063 0.000 1.054 26 V CA 0.570 62.844 62.300 -0.042 0.000 1.161 26 V CB 1.307 33.109 31.823 -0.035 0.000 0.916 26 V HN 0.561 nan 8.190 nan 0.000 0.490 27 S N 3.781 119.467 115.700 -0.022 0.000 2.693 27 S HA 0.373 4.843 4.470 -0.000 0.000 0.276 27 S C 0.674 175.293 174.600 0.031 0.000 1.192 27 S CA -0.441 57.760 58.200 0.002 0.000 0.994 27 S CB 0.627 63.855 63.200 0.047 0.000 1.012 27 S HN 0.543 nan 8.310 nan 0.000 0.550 28 Y N 0.710 121.040 120.300 0.049 0.000 2.224 28 Y HA -0.117 4.433 4.550 -0.000 0.000 0.289 28 Y C 3.148 179.129 175.900 0.135 0.000 1.146 28 Y CA 1.805 59.967 58.100 0.103 0.000 1.182 28 Y CB -0.288 38.212 38.460 0.067 0.000 0.983 28 Y HN 0.824 nan 8.280 nan 0.000 0.524 29 S N 0.074 115.924 115.700 0.251 0.000 2.370 29 S HA -0.238 4.232 4.470 -0.000 0.000 0.226 29 S C 1.759 176.433 174.600 0.124 0.000 1.033 29 S CA 1.871 60.163 58.200 0.155 0.000 1.011 29 S CB -0.251 63.006 63.200 0.096 0.000 0.852 29 S HN 0.547 nan 8.310 nan 0.000 0.457 30 E N -0.882 119.383 120.200 0.108 0.000 2.106 30 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 30 E C 1.824 178.492 176.600 0.113 0.000 0.984 30 E CA 1.239 57.681 56.400 0.070 0.000 0.806 30 E CB -0.284 29.437 29.700 0.035 0.000 0.750 30 E HN 0.721 nan 8.360 nan 0.000 0.458 31 Y N 2.043 122.354 120.300 0.019 0.000 2.181 31 Y HA -0.231 4.319 4.550 -0.000 0.000 0.288 31 Y C 2.209 178.154 175.900 0.075 0.000 1.146 31 Y CA 1.788 59.905 58.100 0.028 0.000 1.164 31 Y CB -0.021 38.438 38.460 -0.001 0.000 0.982 31 Y HN -0.188 nan 8.280 nan 0.000 0.515 32 K N -0.019 120.435 120.400 0.090 0.000 2.057 32 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 32 K C 2.262 178.846 176.600 -0.026 0.000 1.050 32 K CA 1.239 57.520 56.287 -0.011 0.000 0.935 32 K CB -0.429 32.125 32.500 0.090 0.000 0.715 32 K HN 0.325 nan 8.250 nan 0.000 0.439 33 A N 0.554 123.385 122.820 0.017 0.000 1.902 33 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 33 A C 2.173 179.777 177.584 0.033 0.000 1.181 33 A CA 2.103 54.152 52.037 0.021 0.000 0.623 33 A CB -0.687 18.320 19.000 0.013 0.000 0.818 33 A HN 0.382 nan 8.150 nan 0.000 0.443 34 S N -0.551 115.151 115.700 0.004 0.000 2.383 34 S HA -0.117 4.353 4.470 -0.000 0.000 0.227 34 S C 2.036 176.675 174.600 0.064 0.000 1.026 34 S CA 1.678 59.899 58.200 0.035 0.000 0.981 34 S CB -0.507 62.698 63.200 0.008 0.000 0.818 34 S HN 0.706 nan 8.310 nan 0.000 0.472 35 T N 1.606 116.107 114.554 -0.088 0.000 2.708 35 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 35 T C 2.076 176.765 174.700 -0.019 0.000 1.037 35 T CA 1.416 63.450 62.100 -0.110 0.000 1.146 35 T CB -0.872 67.839 68.868 -0.261 0.000 0.865 35 T HN 0.549 nan 8.240 nan 0.000 0.435 36 G N -0.299 108.501 108.800 -0.001 0.000 2.418 36 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 36 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 36 G C 1.358 176.273 174.900 0.025 0.000 1.158 36 G CA 0.738 45.844 45.100 0.010 0.000 0.771 36 G HN 0.586 nan 8.290 nan 0.000 0.545 37 W N 1.154 122.396 121.300 -0.096 0.000 2.354 37 W HA -0.005 4.655 4.660 -0.000 0.000 0.315 37 W C 2.380 178.807 176.519 -0.154 0.000 1.206 37 W CA 1.332 58.602 57.345 -0.125 0.000 1.290 37 W CB -0.386 28.994 29.460 -0.133 0.000 1.152 37 W HN 0.128 nan 8.180 nan 0.000 0.489 38 L N 0.257 121.496 121.223 0.027 0.000 2.043 38 L HA -0.285 4.055 4.340 -0.000 0.000 0.212 38 L C 2.451 179.228 176.870 -0.155 0.000 1.075 38 L CA 1.635 56.415 54.840 -0.101 0.000 0.752 38 L CB -0.849 41.316 42.059 0.177 0.000 0.891 38 L HN 0.057 nan 8.230 nan 0.000 0.432 39 I N -0.567 119.946 120.570 -0.094 0.000 2.226 39 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 39 I C 2.796 178.811 176.117 -0.170 0.000 1.100 39 I CA 1.623 62.877 61.300 -0.077 0.000 1.374 39 I CB -0.354 37.617 38.000 -0.048 0.000 1.057 39 I HN 0.383 nan 8.210 nan 0.000 0.413 40 S N 0.476 116.008 115.700 -0.280 0.000 2.399 40 S HA -0.128 4.342 4.470 -0.000 0.000 0.231 40 S C 2.015 176.324 174.600 -0.484 0.000 1.022 40 S CA 1.194 59.191 58.200 -0.338 0.000 0.983 40 S CB -0.891 62.108 63.200 -0.334 0.000 0.803 40 S HN 0.241 nan 8.310 nan 0.000 0.480 41 V N 2.408 121.846 119.914 -0.794 0.000 2.287 41 V HA -0.103 4.017 4.120 -0.000 0.000 0.248 41 V C 2.982 178.691 176.094 -0.642 0.000 1.053 41 V CA 2.013 63.723 62.300 -0.984 0.000 1.027 41 V CB -1.770 29.023 31.823 -1.716 0.000 0.646 41 V HN 0.668 nan 8.190 nan 0.000 0.447 42 G N -0.778 107.840 108.800 -0.304 0.000 2.421 42 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 42 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 42 G C 1.460 176.351 174.900 -0.015 0.000 1.171 42 G CA 0.810 45.955 45.100 0.074 0.000 0.775 42 G HN 0.574 nan 8.290 nan 0.000 0.543 43 E N 0.267 120.422 120.200 -0.076 0.000 2.153 43 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 43 E C 1.788 178.341 176.600 -0.078 0.000 0.988 43 E CA 0.726 57.087 56.400 -0.066 0.000 0.811 43 E CB 0.050 29.704 29.700 -0.078 0.000 0.746 43 E HN 0.230 nan 8.360 nan 0.000 0.466 44 K N 0.641 120.963 120.400 -0.130 0.000 2.417 44 K HA 0.074 4.394 4.320 -0.000 0.000 0.196 44 K C -0.056 176.494 176.600 -0.084 0.000 1.023 44 K CA -0.046 56.174 56.287 -0.112 0.000 1.122 44 K CB 0.206 32.616 32.500 -0.150 0.000 0.850 44 K HN 0.073 nan 8.250 nan 0.000 0.521 45 N N 1.918 120.581 118.700 -0.062 0.000 2.727 45 N HA -0.183 4.557 4.740 -0.000 0.000 0.249 45 N C -0.157 175.346 175.510 -0.011 0.000 1.048 45 N CA 0.671 53.720 53.050 -0.001 0.000 0.714 45 N CB -1.115 37.384 38.487 0.020 0.000 0.959 45 N HN 0.478 nan 8.380 nan 0.000 0.544 46 E N -1.733 118.391 120.200 -0.125 0.000 2.501 46 E HA 0.049 4.399 4.350 -0.000 0.000 0.200 46 E C 0.932 177.473 176.600 -0.099 0.000 1.016 46 E CA -0.363 55.968 56.400 -0.115 0.000 0.921 46 E CB 0.086 29.668 29.700 -0.197 0.000 1.034 46 E HN 0.450 nan 8.360 nan 0.000 0.468 47 W N 1.370 122.717 121.300 0.078 0.000 2.333 47 W HA -0.121 4.539 4.660 -0.000 0.000 0.316 47 W C -0.762 175.871 176.519 0.190 0.000 1.215 47 W CA 1.091 58.526 57.345 0.150 0.000 1.278 47 W CB -1.268 28.248 29.460 0.093 0.000 1.154 47 W HN 0.203 nan 8.180 nan 0.000 0.486 48 P HA -0.211 nan 4.420 nan 0.000 0.215 48 P C 1.699 179.089 177.300 0.150 0.000 1.153 48 P CA 1.380 64.606 63.100 0.211 0.000 0.853 48 P CB -0.314 31.469 31.700 0.138 0.000 0.788 49 L N -1.053 120.241 121.223 0.119 0.000 1.970 49 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 49 L C 2.267 179.212 176.870 0.126 0.000 1.071 49 L CA 1.907 56.785 54.840 0.064 0.000 0.751 49 L CB -1.660 40.452 42.059 0.088 0.000 0.889 49 L HN -0.131 nan 8.230 nan 0.000 0.432 50 F N -0.138 119.864 119.950 0.088 0.000 2.065 50 F HA -0.279 4.248 4.527 -0.000 0.000 0.298 50 F C 2.110 178.131 175.800 0.369 0.000 1.112 50 F CA 2.236 60.374 58.000 0.230 0.000 1.212 50 F CB -0.567 38.532 39.000 0.164 0.000 0.975 50 F HN 0.112 nan 8.300 nan 0.000 0.476 51 L N -0.233 121.185 121.223 0.325 0.000 2.046 51 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 51 L C 2.084 179.044 176.870 0.150 0.000 1.077 51 L CA 1.527 56.568 54.840 0.335 0.000 0.747 51 L CB -0.875 41.451 42.059 0.445 0.000 0.896 51 L HN 0.076 nan 8.230 nan 0.000 0.432 52 D N -0.519 119.927 120.400 0.077 0.000 2.224 52 D HA -0.106 4.534 4.640 -0.000 0.000 0.205 52 D C 2.328 178.564 176.300 -0.107 0.000 0.965 52 D CA 0.766 54.771 54.000 0.009 0.000 0.852 52 D CB -0.022 40.773 40.800 -0.008 0.000 0.947 52 D HN 0.066 nan 8.370 nan 0.000 0.494 53 V N 0.118 119.885 119.914 -0.245 0.000 2.307 53 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 53 V C 1.819 177.544 176.094 -0.616 0.000 1.045 53 V CA 1.426 63.414 62.300 -0.520 0.000 1.024 53 V CB -0.351 30.988 31.823 -0.806 0.000 0.651 53 V HN 0.095 nan 8.190 nan 0.000 0.449 54 F N -1.962 117.706 119.950 -0.470 0.000 2.582 54 F HA 0.274 4.801 4.527 -0.000 0.000 0.290 54 F C 1.689 176.979 175.800 -0.850 0.000 1.115 54 F CA 0.568 58.101 58.000 -0.778 0.000 1.445 54 F CB -0.053 38.154 39.000 -1.320 0.000 1.126 54 F HN 0.096 nan 8.300 nan 0.000 0.574 55 F N -1.546 118.412 119.950 0.013 0.000 2.747 55 F HA 0.177 4.704 4.527 -0.000 0.000 0.305 55 F C 2.097 177.783 175.800 -0.189 0.000 1.065 55 F CA -0.067 57.860 58.000 -0.123 0.000 1.230 55 F CB -0.373 38.596 39.000 -0.052 0.000 1.027 55 F HN -0.214 nan 8.300 nan 0.000 0.607 56 E N 1.040 121.279 120.200 0.064 0.000 2.118 56 E HA -0.269 4.081 4.350 -0.000 0.000 0.195 56 E C 2.206 178.807 176.600 0.001 0.000 0.992 56 E CA 1.755 58.182 56.400 0.045 0.000 0.804 56 E CB -0.267 29.473 29.700 0.066 0.000 0.741 56 E HN 0.608 nan 8.360 nan 0.000 0.458 57 H N -0.806 118.270 119.070 0.010 0.000 2.422 57 H HA -0.052 4.504 4.556 -0.000 0.000 0.298 57 H C 1.722 177.065 175.328 0.024 0.000 1.098 57 H CA 1.310 57.360 56.048 0.002 0.000 1.315 57 H CB -0.257 29.480 29.762 -0.041 0.000 1.382 57 H HN 0.200 nan 8.280 nan 0.000 0.523 58 A N 2.291 124.787 122.820 -0.540 0.000 1.898 58 A HA 0.012 4.332 4.320 -0.000 0.000 0.214 58 A C 2.628 180.162 177.584 -0.082 0.000 1.183 58 A CA 0.888 52.767 52.037 -0.263 0.000 0.622 58 A CB -0.360 18.473 19.000 -0.280 0.000 0.824 58 A HN 0.282 nan 8.150 nan 0.000 0.444 59 I N 0.294 120.829 120.570 -0.059 0.000 2.151 59 I HA -0.216 3.954 4.170 -0.000 0.000 0.243 59 I C 2.530 178.653 176.117 0.010 0.000 1.080 59 I CA 1.736 63.031 61.300 -0.009 0.000 1.339 59 I CB -1.161 36.844 38.000 0.009 0.000 1.039 59 I HN 0.425 nan 8.210 nan 0.000 0.409 60 E N 1.028 121.241 120.200 0.022 0.000 2.072 60 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 60 E C 2.271 178.899 176.600 0.048 0.000 0.985 60 E CA 1.219 57.647 56.400 0.047 0.000 0.801 60 E CB 0.155 29.897 29.700 0.071 0.000 0.750 60 E HN 0.352 nan 8.360 nan 0.000 0.452 61 S N 0.515 116.243 115.700 0.047 0.000 2.383 61 S HA -0.167 4.303 4.470 -0.000 0.000 0.229 61 S C 2.109 176.730 174.600 0.034 0.000 1.030 61 S CA 1.300 59.529 58.200 0.048 0.000 1.002 61 S CB -0.483 62.752 63.200 0.058 0.000 0.829 61 S HN 0.373 nan 8.310 nan 0.000 0.467 62 V N 1.883 121.811 119.914 0.023 0.000 2.307 62 V HA -0.096 4.024 4.120 -0.000 0.000 0.245 62 V C 2.276 178.385 176.094 0.024 0.000 1.045 62 V CA 1.901 64.213 62.300 0.020 0.000 1.024 62 V CB -1.200 30.630 31.823 0.012 0.000 0.651 62 V HN 0.424 nan 8.190 nan 0.000 0.449 63 A N 0.443 123.279 122.820 0.026 0.000 1.940 63 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 63 A C 2.489 180.095 177.584 0.037 0.000 1.176 63 A CA 2.411 54.466 52.037 0.030 0.000 0.631 63 A CB -1.205 17.814 19.000 0.033 0.000 0.814 63 A HN 1.149 nan 8.150 nan 0.000 0.446 64 A N -0.253 122.592 122.820 0.042 0.000 2.067 64 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 64 A C 1.756 179.365 177.584 0.042 0.000 1.158 64 A CA 1.411 53.477 52.037 0.049 0.000 0.661 64 A CB -0.464 18.570 19.000 0.056 0.000 0.801 64 A HN 0.674 nan 8.150 nan 0.000 0.452 65 E N 0.060 120.281 120.200 0.034 0.000 2.153 65 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 65 E C 1.362 177.979 176.600 0.029 0.000 0.988 65 E CA 1.253 57.671 56.400 0.029 0.000 0.811 65 E CB -0.086 29.629 29.700 0.024 0.000 0.746 65 E HN 0.515 nan 8.360 nan 0.000 0.466 66 S N 0.585 116.302 115.700 0.030 0.000 2.634 66 S HA 0.065 4.535 4.470 -0.000 0.000 0.221 66 S C 0.067 174.688 174.600 0.036 0.000 0.952 66 S CA -0.264 57.953 58.200 0.029 0.000 0.930 66 S CB -0.280 62.935 63.200 0.025 0.000 0.780 66 S HN 0.235 nan 8.310 nan 0.000 0.498 67 N N 1.474 120.200 118.700 0.043 0.000 2.458 67 N HA 0.109 4.849 4.740 -0.000 0.000 0.258 67 N C 0.906 176.447 175.510 0.052 0.000 1.219 67 N CA 0.015 53.097 53.050 0.053 0.000 0.902 67 N CB 0.529 39.053 38.487 0.062 0.000 1.076 67 N HN 0.204 nan 8.380 nan 0.000 0.455 68 R N 1.117 121.653 120.500 0.060 0.000 2.308 68 R HA 0.141 4.481 4.340 -0.000 0.000 0.202 68 R C 0.980 177.326 176.300 0.077 0.000 0.898 68 R CA -0.135 56.002 56.100 0.062 0.000 1.046 68 R CB 0.674 31.010 30.300 0.059 0.000 1.026 68 R HN 0.557 nan 8.270 nan 0.000 0.512 69 G N -0.168 108.685 108.800 0.088 0.000 3.211 69 G HA2 0.229 4.189 3.960 -0.000 0.000 0.167 69 G HA3 0.229 4.189 3.960 -0.000 0.000 0.167 69 G C -0.381 174.576 174.900 0.096 0.000 1.212 69 G CA -0.319 44.840 45.100 0.099 0.000 0.928 69 G HN 0.183 nan 8.290 nan 0.000 0.607 70 S N -0.947 114.826 115.700 0.121 0.000 2.641 70 S HA 0.411 4.881 4.470 -0.000 0.000 0.261 70 S C 0.245 174.933 174.600 0.148 0.000 1.257 70 S CA -0.265 58.011 58.200 0.126 0.000 0.983 70 S CB 1.131 64.418 63.200 0.146 0.000 0.990 70 S HN 0.621 nan 8.310 nan 0.000 0.572 71 Q N 1.112 121.002 119.800 0.150 0.000 2.330 71 Q HA 0.343 4.683 4.340 -0.000 0.000 0.279 71 Q C -0.106 175.984 176.000 0.149 0.000 1.024 71 Q CA 0.248 56.131 55.803 0.133 0.000 0.900 71 Q CB 0.481 29.292 28.738 0.123 0.000 1.221 71 Q HN 0.852 nan 8.270 nan 0.000 0.396 72 S N 1.670 117.445 115.700 0.124 0.000 2.704 72 S HA 0.894 5.364 4.470 -0.000 0.000 0.305 72 S C -0.394 174.277 174.600 0.119 0.000 1.107 72 S CA -0.532 57.743 58.200 0.125 0.000 0.993 72 S CB 1.962 65.226 63.200 0.107 0.000 1.110 72 S HN 0.595 nan 8.310 nan 0.000 0.534 73 S N -0.694 115.078 115.700 0.121 0.000 2.752 73 S HA 0.556 5.026 4.470 -0.000 0.000 0.284 73 S C -0.693 173.979 174.600 0.120 0.000 1.189 73 S CA -0.912 57.360 58.200 0.120 0.000 0.835 73 S CB 0.393 63.675 63.200 0.137 0.000 1.192 73 S HN 1.120 nan 8.310 nan 0.000 0.506 74 I N 1.091 121.734 120.570 0.120 0.000 2.938 74 I HA 0.296 4.466 4.170 -0.000 0.000 0.285 74 I C 1.293 177.516 176.117 0.178 0.000 1.182 74 I CA -0.052 61.323 61.300 0.126 0.000 1.388 74 I CB 0.433 38.498 38.000 0.108 0.000 1.390 74 I HN 0.882 nan 8.210 nan 0.000 0.600 75 Q N 3.706 123.613 119.800 0.179 0.000 2.096 75 Q HA 0.197 4.537 4.340 -0.000 0.000 0.197 75 Q C 1.028 177.199 176.000 0.285 0.000 0.964 75 Q CA 0.987 56.947 55.803 0.262 0.000 0.838 75 Q CB -0.040 28.801 28.738 0.172 0.000 0.906 75 Q HN 1.128 nan 8.270 nan 0.000 0.444 76 G N 0.373 109.273 108.800 0.167 0.000 2.828 76 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.463 76 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.463 76 G C -2.230 172.672 174.900 0.003 0.000 1.394 76 G CA -0.164 44.986 45.100 0.083 0.000 0.862 76 G HN 0.308 nan 8.290 nan 0.000 0.540 77 P HA 0.198 nan 4.420 nan 0.000 0.261 77 P C 0.215 177.483 177.300 -0.053 0.000 1.268 77 P CA 0.785 63.778 63.100 -0.178 0.000 0.833 77 P CB 0.222 31.740 31.700 -0.304 0.000 1.231 78 Y N -1.148 119.108 120.300 -0.075 0.000 2.636 78 Y HA 0.307 4.857 4.550 -0.000 0.000 0.260 78 Y C 0.726 176.410 175.900 -0.359 0.000 1.177 78 Y CA -2.491 55.468 58.100 -0.236 0.000 1.209 78 Y CB -1.022 37.110 38.460 -0.548 0.000 1.166 78 Y HN -0.163 nan 8.280 nan 0.000 0.531 79 F N 2.322 122.004 119.950 -0.446 0.000 2.563 79 F HA 0.333 4.860 4.527 -0.000 0.000 0.363 79 F C -0.155 175.263 175.800 -0.637 0.000 1.123 79 F CA -0.472 56.895 58.000 -1.054 0.000 1.307 79 F CB 0.454 38.884 39.000 -0.951 0.000 1.115 79 F HN -0.177 nan 8.300 nan 0.000 0.592 80 I N 7.327 126.899 120.570 -1.664 0.000 2.447 80 I HA 0.267 4.437 4.170 -0.000 0.000 0.287 80 I C -2.339 172.884 176.117 -1.489 0.000 1.023 80 I CA -2.129 58.415 61.300 -1.260 0.000 1.083 80 I CB 1.518 38.950 38.000 -0.946 0.000 1.245 80 I HN 0.406 nan 8.210 nan 0.000 0.434 81 P HA 0.276 nan 4.420 nan 0.000 0.272 81 P C 0.775 177.901 177.300 -0.290 0.000 1.230 81 P CA 0.356 63.163 63.100 -0.488 0.000 0.788 81 P CB 0.750 32.343 31.700 -0.177 0.000 0.949 82 G N -0.361 108.358 108.800 -0.135 0.000 2.136 82 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.242 82 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.242 82 G C 0.419 175.268 174.900 -0.085 0.000 0.989 82 G CA -0.030 45.027 45.100 -0.072 0.000 0.682 82 G HN 0.835 nan 8.290 nan 0.000 0.522 83 A N 0.295 123.067 122.820 -0.080 0.000 2.483 83 A HA 0.617 4.937 4.320 -0.000 0.000 0.238 83 A C -1.357 176.110 177.584 -0.196 0.000 1.070 83 A CA -0.462 51.540 52.037 -0.060 0.000 0.770 83 A CB 0.157 19.168 19.000 0.018 0.000 1.008 83 A HN 0.208 nan 8.150 nan 0.000 0.497 84 P HA 0.124 nan 4.420 nan 0.000 0.267 84 P C -0.651 176.571 177.300 -0.130 0.000 1.205 84 P CA 0.088 63.033 63.100 -0.258 0.000 0.765 84 P CB 0.358 31.904 31.700 -0.256 0.000 0.828 85 E N 3.192 123.331 120.200 -0.101 0.000 2.328 85 E HA 0.077 4.427 4.350 -0.000 0.000 0.265 85 E C 0.075 176.663 176.600 -0.019 0.000 1.057 85 E CA -0.080 56.287 56.400 -0.055 0.000 0.916 85 E CB 0.161 29.842 29.700 -0.031 0.000 0.993 85 E HN 0.389 nan 8.360 nan 0.000 0.446 86 L N 1.700 122.921 121.223 -0.003 0.000 2.454 86 L HA 0.336 4.676 4.340 -0.000 0.000 0.256 86 L C 0.521 177.557 176.870 0.276 0.000 1.136 86 L CA -0.525 54.373 54.840 0.096 0.000 0.804 86 L CB 1.025 43.129 42.059 0.075 0.000 1.181 86 L HN 0.407 nan 8.230 nan 0.000 0.469 87 S N 0.477 116.347 115.700 0.283 0.000 2.568 87 S HA 0.536 5.006 4.470 -0.000 0.000 0.293 87 S C -0.394 174.211 174.600 0.007 0.000 1.089 87 S CA -0.632 57.669 58.200 0.168 0.000 0.945 87 S CB 1.806 65.045 63.200 0.065 0.000 1.077 87 S HN 0.227 nan 8.310 nan 0.000 0.485 88 I N 4.032 124.440 120.570 -0.269 0.000 2.618 88 I HA 0.157 4.327 4.170 -0.000 0.000 0.284 88 I C -1.658 174.377 176.117 -0.138 0.000 1.146 88 I CA -1.642 59.425 61.300 -0.389 0.000 1.425 88 I CB -0.702 37.091 38.000 -0.344 0.000 1.383 88 I HN 0.418 nan 8.210 nan 0.000 0.562 89 P HA 0.196 nan 4.420 nan 0.000 0.281 89 P C -1.048 176.276 177.300 0.039 0.000 1.252 89 P CA -0.371 62.688 63.100 -0.068 0.000 0.778 89 P CB 0.373 32.074 31.700 0.001 0.000 0.895 90 Y N 1.188 121.552 120.300 0.107 0.000 2.569 90 Y HA 0.179 4.729 4.550 -0.000 0.000 0.332 90 Y C 1.077 177.040 175.900 0.105 0.000 1.120 90 Y CA 0.514 58.676 58.100 0.103 0.000 1.416 90 Y CB 0.054 38.599 38.460 0.141 0.000 1.210 90 Y HN 0.248 nan 8.280 nan 0.000 0.528 91 T N 5.483 120.181 114.554 0.240 0.000 2.881 91 T HA 0.308 4.658 4.350 -0.000 0.000 0.291 91 T C -0.010 174.741 174.700 0.085 0.000 0.990 91 T CA -0.969 61.218 62.100 0.145 0.000 0.976 91 T CB 0.685 69.606 68.868 0.089 0.000 0.970 91 T HN 0.297 nan 8.240 nan 0.000 0.438 92 M N 3.417 123.064 119.600 0.079 0.000 2.250 92 M HA 0.171 4.651 4.480 -0.000 0.000 0.337 92 M C -2.287 173.945 176.300 -0.113 0.000 1.161 92 M CA -2.529 52.783 55.300 0.020 0.000 1.088 92 M CB -0.672 32.005 32.600 0.129 0.000 1.639 92 M HN 0.193 nan 8.290 nan 0.000 0.447 93 P HA 0.169 nan 4.420 nan 0.000 0.261 93 P C -0.741 176.285 177.300 -0.456 0.000 1.203 93 P CA 0.649 63.626 63.100 -0.205 0.000 0.767 93 P CB 0.338 31.973 31.700 -0.108 0.000 0.785 94 M N 2.727 122.109 119.600 -0.362 0.000 2.593 94 M HA 0.436 4.916 4.480 -0.000 0.000 0.290 94 M C 0.193 176.366 176.300 -0.212 0.000 1.244 94 M CA -1.030 54.011 55.300 -0.432 0.000 0.857 94 M CB 2.619 35.008 32.600 -0.351 0.000 1.738 94 M HN 0.080 nan 8.290 nan 0.000 0.461 95 R N 0.847 121.250 120.500 -0.162 0.000 2.637 95 R HA 0.089 4.429 4.340 -0.000 0.000 0.269 95 R C 1.071 177.340 176.300 -0.052 0.000 1.089 95 R CA -0.156 55.894 56.100 -0.084 0.000 1.177 95 R CB 0.300 30.567 30.300 -0.055 0.000 1.091 95 R HN 0.740 nan 8.270 nan 0.000 0.540 96 D N 0.548 120.927 120.400 -0.035 0.000 2.178 96 D HA -0.180 4.460 4.640 -0.000 0.000 0.201 96 D C -0.027 176.268 176.300 -0.008 0.000 0.980 96 D CA 1.161 55.148 54.000 -0.021 0.000 0.842 96 D CB -0.026 40.764 40.800 -0.017 0.000 0.948 96 D HN 0.636 nan 8.370 nan 0.000 0.472 97 D N 0.314 120.712 120.400 -0.004 0.000 2.643 97 D HA 0.096 4.736 4.640 -0.000 0.000 0.244 97 D C -0.030 176.283 176.300 0.022 0.000 1.257 97 D CA -0.588 53.417 54.000 0.009 0.000 0.831 97 D CB -0.369 40.435 40.800 0.007 0.000 1.043 97 D HN -0.027 nan 8.370 nan 0.000 0.488 98 E N 0.627 120.841 120.200 0.024 0.000 2.558 98 E HA 0.066 4.416 4.350 -0.000 0.000 0.255 98 E C -0.352 176.299 176.600 0.085 0.000 0.968 98 E CA 0.154 56.590 56.400 0.061 0.000 0.939 98 E CB 0.505 30.243 29.700 0.064 0.000 0.921 98 E HN 0.013 nan 8.360 nan 0.000 0.477 99 S N 2.125 117.881 115.700 0.093 0.000 2.585 99 S HA 0.692 5.161 4.470 -0.000 0.000 0.273 99 S C 0.157 174.814 174.600 0.095 0.000 1.339 99 S CA 0.186 58.434 58.200 0.079 0.000 1.028 99 S CB 1.039 64.276 63.200 0.063 0.000 0.906 99 S HN 0.869 nan 8.310 nan 0.000 0.528 100 G N 1.843 110.690 108.800 0.077 0.000 2.381 100 G HA2 0.029 3.989 3.960 -0.000 0.000 0.672 100 G HA3 0.029 3.989 3.960 -0.000 0.000 0.672 100 G C -2.118 172.842 174.900 0.100 0.000 1.324 100 G CA -1.053 44.091 45.100 0.073 0.000 0.975 100 G HN 0.566 nan 8.290 nan 0.000 0.593 101 D N 0.893 121.365 120.400 0.119 0.000 2.277 101 D HA 0.501 5.141 4.640 -0.000 0.000 0.249 101 D C 0.838 177.270 176.300 0.220 0.000 1.134 101 D CA 0.306 54.426 54.000 0.201 0.000 0.863 101 D CB 1.295 42.312 40.800 0.361 0.000 1.143 101 D HN 0.398 nan 8.370 nan 0.000 0.458 102 T N 1.935 116.618 114.554 0.214 0.000 2.940 102 T HA 0.214 4.564 4.350 -0.000 0.000 0.309 102 T C 0.014 174.899 174.700 0.309 0.000 1.056 102 T CA -0.038 62.190 62.100 0.214 0.000 1.137 102 T CB 0.295 69.246 68.868 0.139 0.000 0.976 102 T HN 0.137 nan 8.240 nan 0.000 0.547 103 L N 5.304 126.700 121.223 0.288 0.000 2.381 103 L HA 0.584 4.924 4.340 -0.000 0.000 0.274 103 L C -1.328 175.748 176.870 0.344 0.000 0.988 103 L CA -0.619 54.432 54.840 0.352 0.000 0.824 103 L CB 1.286 43.538 42.059 0.321 0.000 1.263 103 L HN 0.429 nan 8.230 nan 0.000 0.410 104 I N 5.337 126.124 120.570 0.363 0.000 2.339 104 I HA 0.307 4.477 4.170 -0.000 0.000 0.290 104 I C -0.854 175.489 176.117 0.376 0.000 0.994 104 I CA -0.310 61.188 61.300 0.330 0.000 1.191 104 I CB 1.104 39.254 38.000 0.249 0.000 1.343 104 I HN 0.550 nan 8.210 nan 0.000 0.458 105 F N 7.028 127.149 119.950 0.285 0.000 2.449 105 F HA 0.497 5.024 4.527 -0.000 0.000 0.342 105 F C 0.042 175.965 175.800 0.206 0.000 1.127 105 F CA -0.651 57.526 58.000 0.294 0.000 0.975 105 F CB 0.888 40.151 39.000 0.439 0.000 1.146 105 F HN 0.354 nan 8.300 nan 0.000 0.444 106 R N 4.517 124.944 120.500 -0.123 0.000 2.265 106 R HA 0.538 4.878 4.340 -0.000 0.000 0.328 106 R C -0.090 175.984 176.300 -0.377 0.000 0.969 106 R CA -0.791 55.219 56.100 -0.150 0.000 0.832 106 R CB 1.378 31.608 30.300 -0.115 0.000 1.139 106 R HN 0.849 nan 8.270 nan 0.000 0.457 107 G N 2.210 110.643 108.800 -0.612 0.000 2.400 107 G HA2 0.424 4.383 3.960 -0.000 0.000 0.333 107 G HA3 0.424 4.383 3.960 -0.000 0.000 0.333 107 G C -0.740 173.873 174.900 -0.478 0.000 1.143 107 G CA -0.524 44.161 45.100 -0.692 0.000 0.914 107 G HN 0.610 nan 8.290 nan 0.000 0.480 108 E N 0.268 120.391 120.200 -0.129 0.000 2.292 108 E HA 0.540 4.890 4.350 -0.000 0.000 0.272 108 E C -1.624 175.071 176.600 0.158 0.000 0.881 108 E CA -0.917 55.473 56.400 -0.017 0.000 0.754 108 E CB 2.513 32.162 29.700 -0.084 0.000 1.201 108 E HN 0.193 nan 8.360 nan 0.000 0.425 109 V N 2.203 122.216 119.914 0.164 0.000 2.483 109 V HA 0.406 4.526 4.120 -0.000 0.000 0.297 109 V C 0.111 176.238 176.094 0.055 0.000 1.027 109 V CA -0.746 61.653 62.300 0.166 0.000 0.855 109 V CB 1.259 33.176 31.823 0.156 0.000 0.995 109 V HN 0.663 nan 8.190 nan 0.000 0.424 110 V N 1.240 121.174 119.914 0.033 0.000 3.113 110 V HA 0.876 4.996 4.120 -0.000 0.000 0.316 110 V C -0.413 175.679 176.094 -0.004 0.000 1.125 110 V CA -0.769 61.531 62.300 -0.000 0.000 1.026 110 V CB 2.168 33.988 31.823 -0.005 0.000 1.080 110 V HN 0.801 nan 8.190 nan 0.000 0.444 111 D N 0.465 120.869 120.400 0.008 0.000 2.511 111 D HA 0.243 4.883 4.640 -0.000 0.000 0.276 111 D C 0.880 177.225 176.300 0.074 0.000 1.220 111 D CA -0.242 53.798 54.000 0.067 0.000 1.077 111 D CB 0.634 41.522 40.800 0.148 0.000 1.126 111 D HN 0.596 nan 8.370 nan 0.000 0.583 112 Q N -1.299 118.563 119.800 0.102 0.000 2.226 112 Q HA -0.133 4.207 4.340 -0.000 0.000 0.204 112 Q C 1.200 177.227 176.000 0.045 0.000 0.975 112 Q CA 1.231 57.075 55.803 0.069 0.000 0.866 112 Q CB 0.030 28.811 28.738 0.072 0.000 0.915 112 Q HN 0.406 nan 8.270 nan 0.000 0.440 113 E N -1.070 119.159 120.200 0.049 0.000 2.358 113 E HA 0.001 4.351 4.350 -0.000 0.000 0.195 113 E C 1.031 177.642 176.600 0.019 0.000 1.010 113 E CA 0.783 57.202 56.400 0.032 0.000 0.856 113 E CB 0.135 29.858 29.700 0.037 0.000 0.795 113 E HN 0.462 nan 8.360 nan 0.000 0.504 114 G N -0.553 108.258 108.800 0.018 0.000 2.175 114 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.244 114 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.244 114 G C 0.424 175.326 174.900 0.003 0.000 0.982 114 G CA 0.080 45.181 45.100 0.001 0.000 0.641 114 G HN 0.533 nan 8.290 nan 0.000 0.527 115 A N 1.549 124.379 122.820 0.016 0.000 2.401 115 A HA 0.687 5.007 4.320 -0.000 0.000 0.259 115 A C -1.171 176.419 177.584 0.010 0.000 1.103 115 A CA -0.763 51.284 52.037 0.017 0.000 0.789 115 A CB 0.419 19.437 19.000 0.031 0.000 1.035 115 A HN 0.244 nan 8.150 nan 0.000 0.491 116 P HA 0.186 nan 4.420 nan 0.000 0.269 116 P C -0.956 176.340 177.300 -0.006 0.000 1.209 116 P CA 0.318 63.421 63.100 0.005 0.000 0.776 116 P CB 0.526 32.235 31.700 0.015 0.000 0.876 117 L N 1.726 122.934 121.223 -0.025 0.000 2.325 117 L HA 0.592 4.932 4.340 -0.000 0.000 0.281 117 L C 0.611 177.472 176.870 -0.015 0.000 1.004 117 L CA -0.923 53.876 54.840 -0.068 0.000 0.823 117 L CB 1.692 43.624 42.059 -0.212 0.000 1.236 117 L HN 0.362 nan 8.230 nan 0.000 0.415 118 A N 1.619 124.441 122.820 0.003 0.000 2.293 118 A HA 0.456 4.776 4.320 -0.000 0.000 0.302 118 A C 0.268 177.872 177.584 0.033 0.000 1.119 118 A CA -0.296 51.764 52.037 0.038 0.000 0.823 118 A CB 0.343 19.370 19.000 0.044 0.000 1.097 118 A HN 0.914 nan 8.150 nan 0.000 0.491 119 D N -0.528 119.907 120.400 0.058 0.000 2.911 119 D HA -0.136 4.504 4.640 -0.000 0.000 0.227 119 D C -0.111 176.207 176.300 0.029 0.000 1.164 119 D CA 1.078 55.108 54.000 0.052 0.000 0.782 119 D CB -1.838 38.991 40.800 0.048 0.000 1.094 119 D HN 0.298 nan 8.370 nan 0.000 0.425 120 V N 0.894 120.820 119.914 0.020 0.000 2.585 120 V HA 0.062 4.182 4.120 -0.000 0.000 0.296 120 V C 0.779 176.868 176.094 -0.009 0.000 1.035 120 V CA -0.374 61.921 62.300 -0.009 0.000 1.084 120 V CB 1.288 33.099 31.823 -0.020 0.000 0.953 120 V HN 0.156 nan 8.190 nan 0.000 0.483 121 L N 7.371 128.584 121.223 -0.017 0.000 2.276 121 L HA 0.480 4.820 4.340 -0.000 0.000 0.286 121 L C -0.482 176.359 176.870 -0.048 0.000 1.061 121 L CA 0.387 55.208 54.840 -0.031 0.000 0.807 121 L CB 0.594 42.648 42.059 -0.008 0.000 1.177 121 L HN 0.452 nan 8.230 nan 0.000 0.429 122 L N 4.427 125.598 121.223 -0.087 0.000 2.356 122 L HA 0.507 4.847 4.340 -0.000 0.000 0.277 122 L C -0.685 176.179 176.870 -0.010 0.000 0.996 122 L CA -0.632 54.179 54.840 -0.048 0.000 0.822 122 L CB 1.677 43.680 42.059 -0.092 0.000 1.256 122 L HN 0.530 nan 8.230 nan 0.000 0.413 123 D N 3.760 124.221 120.400 0.101 0.000 2.198 123 D HA 0.452 5.092 4.640 -0.000 0.000 0.245 123 D C -0.752 175.669 176.300 0.202 0.000 1.079 123 D CA -0.185 53.921 54.000 0.177 0.000 0.854 123 D CB 2.488 43.484 40.800 0.328 0.000 1.148 123 D HN 0.275 nan 8.370 nan 0.000 0.456 124 M N 3.943 123.586 119.600 0.072 0.000 2.464 124 M HA 0.455 4.935 4.480 -0.000 0.000 0.308 124 M C -1.830 174.595 176.300 0.209 0.000 1.127 124 M CA -0.707 54.471 55.300 -0.203 0.000 0.913 124 M CB 2.280 34.414 32.600 -0.778 0.000 1.689 124 M HN 0.573 nan 8.290 nan 0.000 0.445 125 W N 3.754 124.982 121.300 -0.120 0.000 3.167 125 W HA 0.700 5.360 4.660 -0.000 0.000 0.324 125 W C -1.882 174.713 176.519 0.128 0.000 1.230 125 W CA -0.689 56.694 57.345 0.063 0.000 1.184 125 W CB 0.645 30.200 29.460 0.158 0.000 1.414 125 W HN 0.814 nan 8.180 nan 0.000 0.551 126 Q N 1.736 121.643 119.800 0.178 0.000 2.575 126 Q HA 0.763 5.103 4.340 -0.000 0.000 0.290 126 Q C -1.370 174.297 176.000 -0.554 0.000 0.963 126 Q CA -1.213 54.479 55.803 -0.184 0.000 0.783 126 Q CB 1.699 30.244 28.738 -0.322 0.000 1.467 126 Q HN 0.928 nan 8.270 nan 0.000 0.402 127 A N 1.129 123.332 122.820 -1.029 0.000 2.304 127 A HA 0.473 4.793 4.320 -0.000 0.000 0.271 127 A C -0.246 176.846 177.584 -0.820 0.000 1.091 127 A CA 0.102 51.466 52.037 -1.122 0.000 0.812 127 A CB 0.147 18.567 19.000 -0.965 0.000 1.056 127 A HN 0.844 nan 8.150 nan 0.000 0.489 128 D N 0.141 120.183 120.400 -0.597 0.000 2.440 128 D HA 0.359 4.999 4.640 -0.000 0.000 0.269 128 D C 1.014 177.122 176.300 -0.321 0.000 1.249 128 D CA 0.174 53.844 54.000 -0.551 0.000 1.055 128 D CB 0.299 41.094 40.800 -0.008 0.000 1.104 128 D HN 0.436 nan 8.370 nan 0.000 0.561 129 A N -1.067 121.660 122.820 -0.154 0.000 2.216 129 A HA 0.260 4.580 4.320 -0.000 0.000 0.214 129 A C 1.767 179.344 177.584 -0.012 0.000 1.160 129 A CA 1.355 53.349 52.037 -0.072 0.000 0.725 129 A CB -0.846 18.149 19.000 -0.008 0.000 0.784 129 A HN 0.633 nan 8.150 nan 0.000 0.472 130 A N -1.779 121.039 122.820 -0.003 0.000 2.387 130 A HA 0.469 4.789 4.320 -0.000 0.000 0.234 130 A C 1.486 179.111 177.584 0.068 0.000 1.253 130 A CA 0.839 52.903 52.037 0.045 0.000 0.894 130 A CB -0.657 18.369 19.000 0.044 0.000 0.963 130 A HN 1.745 nan 8.150 nan 0.000 0.508 131 G N -0.089 108.722 108.800 0.017 0.000 2.198 131 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.257 131 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.257 131 G C -0.400 174.487 174.900 -0.021 0.000 1.042 131 G CA 0.296 45.428 45.100 0.054 0.000 0.791 131 G HN 0.450 nan 8.290 nan 0.000 0.502 132 E N -0.899 119.229 120.200 -0.120 0.000 2.212 132 E HA 0.607 4.957 4.350 -0.000 0.000 0.268 132 E C -0.761 175.721 176.600 -0.198 0.000 0.902 132 E CA -0.764 55.581 56.400 -0.092 0.000 0.779 132 E CB 1.498 31.180 29.700 -0.030 0.000 1.172 132 E HN 0.258 nan 8.360 nan 0.000 0.409 133 Y N 0.384 120.586 120.300 -0.164 0.000 2.387 133 Y HA 0.143 4.693 4.550 -0.000 0.000 0.336 133 Y C 1.111 176.946 175.900 -0.109 0.000 1.067 133 Y CA -0.538 57.488 58.100 -0.123 0.000 1.114 133 Y CB 1.483 39.809 38.460 -0.222 0.000 1.208 133 Y HN 0.380 nan 8.280 nan 0.000 0.458 134 S N 1.275 117.039 115.700 0.106 0.000 2.584 134 S HA 0.201 4.671 4.470 -0.000 0.000 0.270 134 S C 0.286 174.878 174.600 -0.013 0.000 1.346 134 S CA -0.207 57.944 58.200 -0.081 0.000 1.018 134 S CB 0.186 63.262 63.200 -0.208 0.000 0.899 134 S HN 0.778 nan 8.310 nan 0.000 0.542 135 F N -1.712 118.139 119.950 -0.166 0.000 2.571 135 F HA -0.314 4.213 4.527 -0.000 0.000 0.671 135 F C 1.618 177.307 175.800 -0.186 0.000 0.488 135 F CA 1.568 59.448 58.000 -0.200 0.000 0.731 135 F CB -1.731 37.116 39.000 -0.254 0.000 1.619 135 F HN 0.469 nan 8.300 nan 0.000 0.262 136 I N -0.247 120.299 120.570 -0.040 0.000 2.163 136 I HA -0.188 3.982 4.170 -0.000 0.000 0.243 136 I C 1.238 177.269 176.117 -0.142 0.000 1.085 136 I CA 1.858 63.032 61.300 -0.211 0.000 1.347 136 I CB -1.193 36.458 38.000 -0.580 0.000 1.044 136 I HN 0.317 nan 8.210 nan 0.000 0.408 137 N N 3.114 121.749 118.700 -0.109 0.000 2.527 137 N HA 0.137 4.877 4.740 -0.000 0.000 0.236 137 N C -1.895 173.556 175.510 -0.098 0.000 0.999 137 N CA -1.993 51.008 53.050 -0.082 0.000 0.935 137 N CB 1.631 40.081 38.487 -0.061 0.000 1.132 137 N HN 0.027 nan 8.380 nan 0.000 0.511 138 P HA -0.003 nan 4.420 nan 0.000 0.245 138 P C 0.838 178.072 177.300 -0.110 0.000 1.212 138 P CA 0.643 63.676 63.100 -0.111 0.000 0.774 138 P CB 0.015 31.672 31.700 -0.071 0.000 0.999 139 T N -3.394 111.109 114.554 -0.085 0.000 3.113 139 T HA 0.073 4.423 4.350 -0.000 0.000 0.256 139 T C 0.777 175.426 174.700 -0.086 0.000 1.131 139 T CA -0.013 62.044 62.100 -0.073 0.000 1.074 139 T CB -0.489 68.351 68.868 -0.046 0.000 0.944 139 T HN -0.164 nan 8.240 nan 0.000 0.516 140 L N 2.447 123.604 121.223 -0.110 0.000 2.395 140 L HA 0.475 4.815 4.340 -0.000 0.000 0.269 140 L C -2.202 174.554 176.870 -0.191 0.000 1.133 140 L CA -2.379 52.388 54.840 -0.122 0.000 0.812 140 L CB 0.460 42.457 42.059 -0.102 0.000 1.125 140 L HN -0.010 nan 8.230 nan 0.000 0.452 141 P HA 0.045 nan 4.420 nan 0.000 0.268 141 P C -1.004 176.096 177.300 -0.333 0.000 1.204 141 P CA -0.348 62.634 63.100 -0.197 0.000 0.768 141 P CB 0.268 31.887 31.700 -0.133 0.000 0.842 142 D N 2.350 122.479 120.400 -0.453 0.000 2.525 142 D HA -0.080 4.560 4.640 -0.000 0.000 0.235 142 D C 0.493 176.500 176.300 -0.487 0.000 1.137 142 D CA 0.764 54.235 54.000 -0.881 0.000 0.868 142 D CB -0.192 40.184 40.800 -0.706 0.000 1.180 142 D HN 0.436 nan 8.370 nan 0.000 0.465 143 Y N -1.974 118.075 120.300 -0.418 0.000 4.881 143 Y HA -0.284 4.266 4.550 -0.000 0.000 0.241 143 Y C 0.700 176.566 175.900 -0.058 0.000 0.985 143 Y CA -0.192 57.902 58.100 -0.010 0.000 1.976 143 Y CB -1.994 36.495 38.460 0.047 0.000 1.528 143 Y HN 0.349 nan 8.280 nan 0.000 0.581 144 L N 0.906 122.103 121.223 -0.043 0.000 2.578 144 L HA 0.137 4.477 4.340 -0.000 0.000 0.279 144 L C 0.795 177.716 176.870 0.086 0.000 1.227 144 L CA 0.773 55.565 54.840 -0.081 0.000 0.900 144 L CB -0.362 41.646 42.059 -0.085 0.000 1.144 144 L HN 0.260 nan 8.230 nan 0.000 0.496 145 F N 2.696 122.668 119.950 0.036 0.000 3.080 145 F HA -0.288 4.239 4.527 -0.000 0.000 0.292 145 F C 0.584 176.446 175.800 0.103 0.000 0.891 145 F CA 0.632 58.652 58.000 0.034 0.000 1.086 145 F CB -1.038 37.951 39.000 -0.018 0.000 1.095 145 F HN 0.565 nan 8.300 nan 0.000 0.633 146 R N -0.173 120.469 120.500 0.238 0.000 2.621 146 R HA 0.792 5.132 4.340 -0.000 0.000 0.284 146 R C 0.092 176.470 176.300 0.130 0.000 0.998 146 R CA -0.467 55.777 56.100 0.240 0.000 0.895 146 R CB 2.320 32.789 30.300 0.283 0.000 1.195 146 R HN 0.169 nan 8.270 nan 0.000 0.450 147 G N 1.551 110.396 108.800 0.076 0.000 2.576 147 G HA2 0.401 4.361 3.960 -0.000 0.000 0.290 147 G HA3 0.401 4.361 3.960 -0.000 0.000 0.290 147 G C -1.649 173.224 174.900 -0.046 0.000 1.442 147 G CA -0.830 44.263 45.100 -0.011 0.000 0.792 147 G HN 0.286 nan 8.290 nan 0.000 0.491 148 K N 0.135 120.478 120.400 -0.095 0.000 2.270 148 K HA 0.712 5.032 4.320 -0.000 0.000 0.255 148 K C -0.168 176.273 176.600 -0.266 0.000 0.936 148 K CA -0.652 55.558 56.287 -0.127 0.000 0.809 148 K CB 2.420 34.878 32.500 -0.070 0.000 1.131 148 K HN 0.632 nan 8.250 nan 0.000 0.427 149 I N -1.699 118.637 120.570 -0.391 0.000 3.239 149 I HA 0.634 4.804 4.170 -0.000 0.000 0.314 149 I C -0.986 174.895 176.117 -0.393 0.000 1.126 149 I CA -1.318 59.562 61.300 -0.700 0.000 0.973 149 I CB 2.044 39.277 38.000 -1.278 0.000 1.252 149 I HN 0.374 nan 8.210 nan 0.000 0.463 150 R N 1.054 121.414 120.500 -0.234 0.000 2.854 150 R HA 0.493 4.833 4.340 -0.000 0.000 0.271 150 R C -0.816 175.588 176.300 0.175 0.000 0.994 150 R CA -0.670 55.435 56.100 0.009 0.000 0.945 150 R CB 1.727 32.090 30.300 0.104 0.000 1.194 150 R HN 0.873 nan 8.270 nan 0.000 0.476 151 T N -1.465 113.204 114.554 0.193 0.000 2.910 151 T HA 0.154 4.504 4.350 -0.000 0.000 0.293 151 T C 0.365 175.197 174.700 0.219 0.000 1.015 151 T CA -0.751 61.527 62.100 0.296 0.000 1.094 151 T CB 0.701 69.709 68.868 0.234 0.000 0.968 151 T HN 0.278 nan 8.240 nan 0.000 0.521 152 D N 0.964 121.497 120.400 0.221 0.000 2.303 152 D HA -0.013 4.627 4.640 -0.000 0.000 0.233 152 D C 1.736 178.095 176.300 0.098 0.000 1.313 152 D CA 0.490 54.574 54.000 0.141 0.000 0.883 152 D CB 0.430 41.304 40.800 0.124 0.000 1.220 152 D HN 0.798 nan 8.370 nan 0.000 0.490 153 E N -0.776 119.467 120.200 0.072 0.000 2.338 153 E HA -0.138 4.212 4.350 -0.000 0.000 0.197 153 E C 0.880 177.508 176.600 0.048 0.000 1.007 153 E CA 1.127 57.559 56.400 0.054 0.000 0.849 153 E CB -0.893 28.833 29.700 0.043 0.000 0.774 153 E HN 0.506 nan 8.360 nan 0.000 0.506 154 N N 0.266 118.998 118.700 0.053 0.000 2.270 154 N HA 0.309 5.049 4.740 -0.000 0.000 0.198 154 N C 1.009 176.548 175.510 0.048 0.000 1.117 154 N CA 0.174 53.250 53.050 0.042 0.000 0.845 154 N CB 0.940 39.448 38.487 0.036 0.000 0.980 154 N HN 0.469 nan 8.380 nan 0.000 0.486 155 G N 1.244 110.086 108.800 0.069 0.000 2.176 155 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.252 155 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.252 155 G C -0.023 174.949 174.900 0.121 0.000 1.024 155 G CA 0.075 45.226 45.100 0.084 0.000 0.755 155 G HN 0.299 nan 8.290 nan 0.000 0.507 156 R N -1.178 119.410 120.500 0.146 0.000 2.854 156 R HA 0.827 5.167 4.340 -0.000 0.000 0.271 156 R C -0.279 176.202 176.300 0.301 0.000 0.994 156 R CA -0.639 55.534 56.100 0.122 0.000 0.945 156 R CB 1.446 31.775 30.300 0.049 0.000 1.194 156 R HN 0.550 nan 8.270 nan 0.000 0.476 157 F N -2.410 117.679 119.950 0.232 0.000 2.686 157 F HA 0.587 5.114 4.527 -0.000 0.000 0.311 157 F C -1.262 174.730 175.800 0.321 0.000 1.128 157 F CA -0.872 57.318 58.000 0.317 0.000 0.946 157 F CB 1.927 41.178 39.000 0.418 0.000 1.336 157 F HN 0.184 nan 8.300 nan 0.000 0.457 158 T N 3.111 118.001 114.554 0.559 0.000 2.812 158 T HA 0.656 5.006 4.350 -0.000 0.000 0.282 158 T C -1.718 173.359 174.700 0.630 0.000 0.990 158 T CA -0.405 61.967 62.100 0.454 0.000 0.960 158 T CB 1.502 70.520 68.868 0.251 0.000 0.948 158 T HN 0.765 nan 8.240 nan 0.000 0.438 159 L N 3.326 124.939 121.223 0.650 0.000 2.409 159 L HA 0.680 5.020 4.340 -0.000 0.000 0.272 159 L C -0.435 176.692 176.870 0.429 0.000 0.980 159 L CA -0.693 54.489 54.840 0.570 0.000 0.826 159 L CB 1.650 44.076 42.059 0.613 0.000 1.268 159 L HN 0.571 nan 8.230 nan 0.000 0.407 160 R N 3.115 123.805 120.500 0.316 0.000 2.346 160 R HA 0.753 5.093 4.340 -0.000 0.000 0.311 160 R C -0.688 175.755 176.300 0.238 0.000 0.983 160 R CA 0.036 56.286 56.100 0.250 0.000 0.880 160 R CB 1.439 31.839 30.300 0.168 0.000 1.100 160 R HN 0.838 nan 8.270 nan 0.000 0.453 161 T N 2.910 117.620 114.554 0.261 0.000 2.612 161 T HA 0.528 4.878 4.350 -0.000 0.000 0.296 161 T C -1.375 173.497 174.700 0.287 0.000 1.148 161 T CA -0.587 61.690 62.100 0.295 0.000 1.077 161 T CB 0.570 69.618 68.868 0.300 0.000 1.591 161 T HN 0.521 nan 8.240 nan 0.000 0.479 162 I N -0.429 120.331 120.570 0.317 0.000 2.797 162 I HA 0.803 4.973 4.170 -0.000 0.000 0.307 162 I C -0.480 175.656 176.117 0.032 0.000 1.033 162 I CA -1.117 60.292 61.300 0.181 0.000 1.071 162 I CB 1.442 39.563 38.000 0.200 0.000 1.255 162 I HN 0.290 nan 8.210 nan 0.000 0.445 163 V N 5.140 125.037 119.914 -0.028 0.000 2.446 163 V HA 0.233 4.353 4.120 -0.000 0.000 0.276 163 V C -1.776 174.181 176.094 -0.229 0.000 1.030 163 V CA -0.931 61.246 62.300 -0.206 0.000 1.033 163 V CB -0.209 31.366 31.823 -0.414 0.000 0.993 163 V HN 0.736 nan 8.190 nan 0.000 0.477 164 P HA 0.258 nan 4.420 nan 0.000 0.272 164 P C -0.405 176.810 177.300 -0.141 0.000 1.223 164 P CA -0.187 62.756 63.100 -0.262 0.000 0.784 164 P CB 0.911 32.452 31.700 -0.266 0.000 0.923 165 A N 3.502 126.267 122.820 -0.092 0.000 2.286 165 A HA 0.583 4.903 4.320 -0.000 0.000 0.286 165 A C -2.246 175.443 177.584 0.175 0.000 1.097 165 A CA -1.795 50.267 52.037 0.041 0.000 0.821 165 A CB -1.061 17.982 19.000 0.072 0.000 1.076 165 A HN 0.385 nan 8.150 nan 0.000 0.490 166 P HA 0.202 nan 4.420 nan 0.000 0.268 166 P C -1.161 176.495 177.300 0.594 0.000 1.208 166 P CA 0.729 64.114 63.100 0.475 0.000 0.777 166 P CB 0.070 32.106 31.700 0.559 0.000 0.875 167 Y N -0.882 119.665 120.300 0.412 0.000 2.391 167 Y HA 0.526 5.076 4.550 -0.000 0.000 0.341 167 Y C -0.437 175.422 175.900 -0.068 0.000 0.965 167 Y CA -1.427 56.815 58.100 0.236 0.000 1.067 167 Y CB 1.417 40.041 38.460 0.274 0.000 1.199 167 Y HN 0.290 nan 8.280 nan 0.000 0.450 168 E N 5.255 125.196 120.200 -0.431 0.000 2.200 168 E HA 0.288 4.638 4.350 -0.000 0.000 0.283 168 E C -0.480 175.899 176.600 -0.369 0.000 1.015 168 E CA -0.890 54.901 56.400 -1.015 0.000 0.819 168 E CB 0.735 29.467 29.700 -1.613 0.000 1.081 168 E HN 0.702 nan 8.360 nan 0.000 0.397 169 I N 6.270 126.630 120.570 -0.350 0.000 2.742 169 I HA 0.019 4.189 4.170 -0.000 0.000 0.287 169 I C -2.002 174.061 176.117 -0.090 0.000 1.186 169 I CA -2.089 59.146 61.300 -0.109 0.000 1.417 169 I CB -0.443 37.487 38.000 -0.118 0.000 1.377 169 I HN 0.379 nan 8.210 nan 0.000 0.556 170 P HA -0.020 nan 4.420 nan 0.000 0.261 170 P C 0.860 178.157 177.300 -0.005 0.000 1.183 170 P CA 0.028 63.127 63.100 -0.002 0.000 0.761 170 P CB 0.338 32.062 31.700 0.039 0.000 0.785 171 K N 2.186 122.576 120.400 -0.016 0.000 2.211 171 K HA -0.117 4.203 4.320 -0.000 0.000 0.203 171 K C 1.026 177.639 176.600 0.021 0.000 1.050 171 K CA 1.546 57.836 56.287 0.004 0.000 0.945 171 K CB -1.425 31.082 32.500 0.011 0.000 0.732 171 K HN 0.582 nan 8.250 nan 0.000 0.451 172 N N 1.091 119.801 118.700 0.017 0.000 2.434 172 N HA 0.132 4.872 4.740 -0.000 0.000 0.196 172 N C 0.512 176.026 175.510 0.008 0.000 1.183 172 N CA 0.508 53.566 53.050 0.014 0.000 0.849 172 N CB -0.068 38.425 38.487 0.009 0.000 0.992 172 N HN 0.514 nan 8.380 nan 0.000 0.460 173 G N -0.093 108.716 108.800 0.015 0.000 2.568 173 G HA2 0.480 4.440 3.960 -0.000 0.000 0.313 173 G HA3 0.480 4.440 3.960 -0.000 0.000 0.313 173 G C -2.025 172.887 174.900 0.020 0.000 1.227 173 G CA -1.624 43.474 45.100 -0.003 0.000 0.979 173 G HN -0.132 nan 8.290 nan 0.000 0.486 174 P HA -0.074 nan 4.420 nan 0.000 0.215 174 P C 1.990 179.471 177.300 0.301 0.000 1.153 174 P CA 1.652 64.733 63.100 -0.032 0.000 0.853 174 P CB 0.148 31.495 31.700 -0.587 0.000 0.788 175 T N -1.101 113.575 114.554 0.202 0.000 2.746 175 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 175 T C 2.042 176.928 174.700 0.311 0.000 1.039 175 T CA 1.789 64.128 62.100 0.398 0.000 1.142 175 T CB -1.304 67.756 68.868 0.320 0.000 0.866 175 T HN 0.190 nan 8.240 nan 0.000 0.444 176 G N 1.102 110.006 108.800 0.174 0.000 2.418 176 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.217 176 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.217 176 G C 1.852 176.820 174.900 0.113 0.000 1.158 176 G CA 0.861 46.025 45.100 0.106 0.000 0.771 176 G HN 0.571 nan 8.290 nan 0.000 0.545 177 A N 0.580 123.486 122.820 0.143 0.000 1.908 177 A HA -0.005 4.315 4.320 -0.000 0.000 0.218 177 A C 2.364 179.988 177.584 0.068 0.000 1.181 177 A CA 1.803 53.914 52.037 0.123 0.000 0.627 177 A CB -0.476 18.633 19.000 0.182 0.000 0.818 177 A HN 0.514 nan 8.150 nan 0.000 0.445 178 L N -0.371 120.927 121.223 0.125 0.000 2.046 178 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 178 L C 2.259 179.065 176.870 -0.105 0.000 1.077 178 L CA 1.733 56.493 54.840 -0.133 0.000 0.747 178 L CB -0.533 41.424 42.059 -0.170 0.000 0.896 178 L HN 0.382 nan 8.230 nan 0.000 0.432 179 L N -0.481 120.803 121.223 0.101 0.000 2.046 179 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 179 L C 2.699 179.564 176.870 -0.009 0.000 1.077 179 L CA 1.325 56.247 54.840 0.137 0.000 0.747 179 L CB -0.942 41.244 42.059 0.211 0.000 0.896 179 L HN 0.407 nan 8.230 nan 0.000 0.432 180 A N -0.042 122.776 122.820 -0.004 0.000 1.858 180 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 180 A C 2.525 180.047 177.584 -0.103 0.000 1.190 180 A CA 1.797 53.822 52.037 -0.019 0.000 0.617 180 A CB -0.949 18.056 19.000 0.008 0.000 0.827 180 A HN 0.394 nan 8.150 nan 0.000 0.443 181 A N -0.496 122.235 122.820 -0.148 0.000 1.986 181 A HA 0.124 4.444 4.320 -0.000 0.000 0.220 181 A C 2.251 179.637 177.584 -0.331 0.000 1.171 181 A CA 2.132 54.043 52.037 -0.210 0.000 0.640 181 A CB -0.727 18.133 19.000 -0.233 0.000 0.811 181 A HN 1.176 nan 8.150 nan 0.000 0.451 182 A N -2.058 120.449 122.820 -0.522 0.000 2.275 182 A HA 0.436 4.756 4.320 -0.000 0.000 0.212 182 A C 1.705 178.798 177.584 -0.818 0.000 1.201 182 A CA 1.095 52.581 52.037 -0.918 0.000 0.843 182 A CB -0.795 17.069 19.000 -1.893 0.000 0.873 182 A HN 1.911 nan 8.150 nan 0.000 0.492 183 G N -1.882 106.686 108.800 -0.387 0.000 2.176 183 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.252 183 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.252 183 G C -0.365 174.605 174.900 0.117 0.000 1.024 183 G CA 0.297 45.331 45.100 -0.110 0.000 0.755 183 G HN 0.381 nan 8.290 nan 0.000 0.507 184 W N 1.210 122.539 121.300 0.050 0.000 2.573 184 W HA 0.537 5.197 4.660 -0.000 0.000 0.326 184 W C 0.915 177.463 176.519 0.049 0.000 1.049 184 W CA -1.751 55.617 57.345 0.037 0.000 1.220 184 W CB 0.401 29.864 29.460 0.007 0.000 1.373 184 W HN 0.406 nan 8.180 nan 0.000 0.507 185 H N 0.609 119.866 119.070 0.312 0.000 2.707 185 H HA 0.453 5.009 4.556 -0.000 0.000 0.359 185 H C -0.102 175.265 175.328 0.065 0.000 1.113 185 H CA 0.328 56.504 56.048 0.213 0.000 1.422 185 H CB 1.266 31.192 29.762 0.274 0.000 1.443 185 H HN 0.467 nan 8.280 nan 0.000 0.591 186 A N 4.029 126.901 122.820 0.086 0.000 2.610 186 A HA 0.169 4.489 4.320 -0.000 0.000 0.286 186 A C -0.923 176.403 177.584 -0.430 0.000 1.306 186 A CA -0.783 51.134 52.037 -0.201 0.000 0.942 186 A CB -0.430 18.440 19.000 -0.217 0.000 1.112 186 A HN 0.651 nan 8.150 nan 0.000 0.527 187 W N 0.219 121.394 121.300 -0.208 0.000 2.606 187 W HA 0.592 5.252 4.660 -0.000 0.000 0.332 187 W C 0.344 176.564 176.519 -0.498 0.000 1.052 187 W CA -0.561 56.366 57.345 -0.696 0.000 1.223 187 W CB 1.042 29.249 29.460 -2.088 0.000 1.383 187 W HN 0.058 nan 8.180 nan 0.000 0.524 188 R N 3.450 123.805 120.500 -0.240 0.000 2.474 188 R HA 0.417 4.757 4.340 -0.000 0.000 0.295 188 R C -2.236 174.163 176.300 0.164 0.000 0.980 188 R CA -1.748 54.282 56.100 -0.117 0.000 0.934 188 R CB 1.122 31.217 30.300 -0.341 0.000 1.101 188 R HN 0.120 nan 8.270 nan 0.000 0.469 189 P HA 0.010 nan 4.420 nan 0.000 0.272 189 P C -0.581 177.063 177.300 0.574 0.000 1.240 189 P CA -0.229 63.154 63.100 0.472 0.000 0.791 189 P CB 0.487 32.412 31.700 0.375 0.000 0.978 190 A N 2.534 125.656 122.820 0.503 0.000 2.565 190 A HA 0.230 4.550 4.320 -0.000 0.000 0.237 190 A C 0.636 178.520 177.584 0.500 0.000 1.053 190 A CA 0.576 52.877 52.037 0.441 0.000 0.755 190 A CB -0.777 18.441 19.000 0.364 0.000 0.980 190 A HN 0.865 nan 8.150 nan 0.000 0.506 191 H N -0.131 119.050 119.070 0.185 0.000 3.042 191 H HA 0.573 5.129 4.556 -0.000 0.000 0.346 191 H C -2.100 173.079 175.328 -0.249 0.000 1.294 191 H CA -1.178 54.765 56.048 -0.175 0.000 1.141 191 H CB 0.624 30.131 29.762 -0.426 0.000 1.872 191 H HN 0.489 nan 8.280 nan 0.000 0.541 192 L N 2.653 123.669 121.223 -0.345 0.000 2.333 192 L HA 0.350 4.690 4.340 -0.000 0.000 0.280 192 L C -0.049 176.454 176.870 -0.613 0.000 1.004 192 L CA -0.742 53.838 54.840 -0.434 0.000 0.820 192 L CB 1.554 43.460 42.059 -0.255 0.000 1.247 192 L HN 0.520 nan 8.230 nan 0.000 0.416 193 H N 1.785 120.361 119.070 -0.824 0.000 2.487 193 H HA 0.300 4.856 4.556 -0.000 0.000 0.333 193 H C -1.368 173.302 175.328 -1.096 0.000 1.114 193 H CA -0.151 55.266 56.048 -1.052 0.000 1.310 193 H CB 1.505 29.893 29.762 -2.290 0.000 1.462 193 H HN 0.479 nan 8.280 nan 0.000 0.516 194 W N 2.608 123.743 121.300 -0.275 0.000 2.839 194 W HA 0.475 5.135 4.660 -0.000 0.000 0.334 194 W C -0.644 175.899 176.519 0.040 0.000 1.064 194 W CA -0.479 56.813 57.345 -0.089 0.000 1.236 194 W CB 1.204 30.576 29.460 -0.147 0.000 1.405 194 W HN 0.297 nan 8.180 nan 0.000 0.478 195 I N 4.675 125.451 120.570 0.344 0.000 2.382 195 I HA 0.419 4.589 4.170 -0.000 0.000 0.286 195 I C -0.531 175.642 176.117 0.094 0.000 1.002 195 I CA -0.790 60.616 61.300 0.176 0.000 1.135 195 I CB 0.913 38.941 38.000 0.046 0.000 1.288 195 I HN 0.240 nan 8.210 nan 0.000 0.448 196 I N 6.075 126.663 120.570 0.030 0.000 2.389 196 I HA 0.708 4.878 4.170 -0.000 0.000 0.288 196 I C -0.119 175.994 176.117 -0.007 0.000 0.999 196 I CA -0.355 60.922 61.300 -0.038 0.000 1.129 196 I CB 1.810 39.711 38.000 -0.164 0.000 1.288 196 I HN 0.596 nan 8.210 nan 0.000 0.444 197 A N 6.409 129.226 122.820 -0.004 0.000 2.449 197 A HA 0.852 5.172 4.320 -0.000 0.000 0.302 197 A C -1.038 176.561 177.584 0.025 0.000 1.048 197 A CA -0.672 51.380 52.037 0.024 0.000 0.708 197 A CB 2.088 21.102 19.000 0.023 0.000 1.274 197 A HN 0.672 nan 8.150 nan 0.000 0.410 198 K N 1.964 122.407 120.400 0.072 0.000 2.565 198 K HA 0.232 4.552 4.320 -0.000 0.000 0.251 198 K C -0.924 175.795 176.600 0.198 0.000 0.956 198 K CA -0.385 55.959 56.287 0.094 0.000 0.809 198 K CB 1.469 33.969 32.500 -0.000 0.000 1.267 198 K HN 0.862 nan 8.250 nan 0.000 0.438 199 E N 1.365 121.650 120.200 0.142 0.000 2.966 199 E HA -0.135 4.215 4.350 -0.000 0.000 0.254 199 E C 0.668 177.380 176.600 0.186 0.000 0.923 199 E CA 2.153 58.629 56.400 0.128 0.000 0.960 199 E CB 0.193 29.945 29.700 0.087 0.000 0.901 199 E HN 0.940 nan 8.360 nan 0.000 0.525 200 G N 2.964 111.815 108.800 0.085 0.000 2.176 200 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.232 200 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.232 200 G C -0.498 174.216 174.900 -0.309 0.000 0.986 200 G CA 0.001 45.055 45.100 -0.077 0.000 0.643 200 G HN 0.481 nan 8.290 nan 0.000 0.522 201 Y N 0.434 120.746 120.300 0.021 0.000 2.562 201 Y HA 0.631 5.181 4.550 -0.000 0.000 0.343 201 Y C 0.481 176.394 175.900 0.022 0.000 1.025 201 Y CA -1.139 56.976 58.100 0.024 0.000 1.082 201 Y CB 1.142 39.620 38.460 0.030 0.000 1.264 201 Y HN 0.087 nan 8.280 nan 0.000 0.478 202 E N 0.827 121.128 120.200 0.168 0.000 2.289 202 E HA 0.289 4.639 4.350 -0.000 0.000 0.278 202 E C -0.615 176.056 176.600 0.119 0.000 1.032 202 E CA -0.330 56.134 56.400 0.106 0.000 0.854 202 E CB 1.106 30.855 29.700 0.080 0.000 1.046 202 E HN 0.520 nan 8.360 nan 0.000 0.409 203 S N 1.771 117.520 115.700 0.083 0.000 2.600 203 S HA 0.224 4.694 4.470 -0.000 0.000 0.265 203 S C -0.341 174.300 174.600 0.068 0.000 1.325 203 S CA -0.492 57.748 58.200 0.067 0.000 1.002 203 S CB 0.454 63.677 63.200 0.040 0.000 0.921 203 S HN 0.317 nan 8.310 nan 0.000 0.554 204 L N 2.056 123.317 121.223 0.063 0.000 2.381 204 L HA 0.527 4.867 4.340 -0.000 0.000 0.274 204 L C -0.674 176.249 176.870 0.088 0.000 0.988 204 L CA 0.081 54.971 54.840 0.084 0.000 0.824 204 L CB 1.826 43.946 42.059 0.102 0.000 1.263 204 L HN 0.555 nan 8.230 nan 0.000 0.410 205 T N 3.672 118.288 114.554 0.103 0.000 2.770 205 T HA 0.688 5.038 4.350 -0.000 0.000 0.283 205 T C -0.427 174.364 174.700 0.151 0.000 0.988 205 T CA -0.213 61.964 62.100 0.128 0.000 0.957 205 T CB 1.227 70.159 68.868 0.107 0.000 0.930 205 T HN 0.788 nan 8.240 nan 0.000 0.443 206 T N 2.634 117.300 114.554 0.186 0.000 2.671 206 T HA 0.554 4.904 4.350 -0.000 0.000 0.300 206 T C -1.882 172.903 174.700 0.142 0.000 1.238 206 T CA -0.604 61.599 62.100 0.173 0.000 1.020 206 T CB 1.762 70.750 68.868 0.199 0.000 1.503 206 T HN 0.545 nan 8.240 nan 0.000 0.497 207 Q N 0.904 120.726 119.800 0.035 0.000 2.379 207 Q HA 0.637 4.977 4.340 -0.000 0.000 0.278 207 Q C -1.444 174.350 176.000 -0.343 0.000 1.068 207 Q CA -0.785 54.891 55.803 -0.212 0.000 0.816 207 Q CB 2.776 31.244 28.738 -0.451 0.000 1.387 207 Q HN 0.500 nan 8.270 nan 0.000 0.413 208 L N 1.968 122.930 121.223 -0.435 0.000 2.362 208 L HA 0.620 4.960 4.340 -0.000 0.000 0.271 208 L C -1.148 175.244 176.870 -0.797 0.000 1.002 208 L CA -0.786 53.756 54.840 -0.497 0.000 0.818 208 L CB 1.010 42.915 42.059 -0.257 0.000 1.298 208 L HN 0.617 nan 8.230 nan 0.000 0.420 209 Y N 0.614 120.686 120.300 -0.381 0.000 2.686 209 Y HA 0.597 5.147 4.550 -0.000 0.000 0.330 209 Y C -0.718 174.769 175.900 -0.688 0.000 1.082 209 Y CA -0.807 57.036 58.100 -0.427 0.000 1.158 209 Y CB 1.406 39.792 38.460 -0.123 0.000 1.333 209 Y HN 0.185 nan 8.280 nan 0.000 0.519 210 F N 0.327 120.397 119.950 0.200 0.000 2.449 210 F HA 0.336 4.863 4.527 -0.000 0.000 0.342 210 F C 0.015 175.848 175.800 0.056 0.000 1.127 210 F CA -1.165 56.885 58.000 0.083 0.000 0.975 210 F CB 1.205 40.216 39.000 0.019 0.000 1.146 210 F HN 0.316 nan 8.300 nan 0.000 0.444 211 E N 2.269 122.567 120.200 0.163 0.000 2.608 211 E HA -0.137 4.213 4.350 -0.000 0.000 0.259 211 E C 0.194 176.837 176.600 0.071 0.000 0.951 211 E CA 0.782 57.235 56.400 0.087 0.000 0.945 211 E CB -0.029 29.709 29.700 0.064 0.000 0.916 211 E HN 0.760 nan 8.360 nan 0.000 0.477 212 N N 0.273 118.992 118.700 0.031 0.000 2.732 212 N HA -0.207 4.533 4.740 -0.000 0.000 0.250 212 N C 0.287 175.792 175.510 -0.008 0.000 1.097 212 N CA 0.262 53.310 53.050 -0.003 0.000 0.812 212 N CB -0.970 37.508 38.487 -0.016 0.000 1.148 212 N HN 0.587 nan 8.380 nan 0.000 0.572 213 G N 0.705 109.536 108.800 0.051 0.000 2.484 213 G HA2 0.071 4.031 3.960 -0.000 0.000 0.235 213 G HA3 0.071 4.031 3.960 -0.000 0.000 0.235 213 G C 0.015 174.902 174.900 -0.021 0.000 1.282 213 G CA -0.228 44.909 45.100 0.061 0.000 0.857 213 G HN 0.350 nan 8.290 nan 0.000 0.571 214 Q N 0.739 120.473 119.800 -0.109 0.000 2.283 214 Q HA -0.057 4.283 4.340 -0.000 0.000 0.301 214 Q C -0.010 175.895 176.000 -0.158 0.000 1.063 214 Q CA 0.552 56.146 55.803 -0.349 0.000 0.952 214 Q CB 0.045 28.498 28.738 -0.476 0.000 1.166 214 Q HN 0.721 nan 8.270 nan 0.000 0.381 215 W N -0.050 121.186 121.300 -0.106 0.000 1.828 215 W HA -0.327 4.333 4.660 -0.000 0.000 0.253 215 W C 1.585 178.069 176.519 -0.059 0.000 1.019 215 W CA 0.702 57.993 57.345 -0.091 0.000 0.447 215 W CB -2.316 27.126 29.460 -0.029 0.000 2.033 215 W HN 0.857 nan 8.180 nan 0.000 1.268 216 T N -3.102 111.505 114.554 0.089 0.000 2.915 216 T HA 0.050 4.400 4.350 -0.000 0.000 0.269 216 T C 1.743 176.401 174.700 -0.070 0.000 1.071 216 T CA 1.427 63.517 62.100 -0.017 0.000 1.132 216 T CB -0.618 68.237 68.868 -0.022 0.000 0.878 216 T HN 0.407 nan 8.240 nan 0.000 0.479 217 G N -0.040 108.741 108.800 -0.031 0.000 2.880 217 G HA2 0.228 4.188 3.960 -0.000 0.000 0.209 217 G HA3 0.228 4.188 3.960 -0.000 0.000 0.209 217 G C 0.940 175.843 174.900 0.005 0.000 1.157 217 G CA 0.332 45.410 45.100 -0.036 0.000 0.779 217 G HN 0.558 nan 8.290 nan 0.000 0.539 218 S N 0.341 116.093 115.700 0.086 0.000 2.941 218 S HA 0.181 4.651 4.470 -0.000 0.000 0.248 218 S C -0.785 174.031 174.600 0.360 0.000 0.962 218 S CA -0.589 57.746 58.200 0.224 0.000 1.092 218 S CB -0.037 63.344 63.200 0.301 0.000 1.113 218 S HN 0.190 nan 8.310 nan 0.000 0.512 219 D N 1.482 121.952 120.400 0.116 0.000 2.434 219 D HA 0.012 4.652 4.640 -0.000 0.000 0.252 219 D C 1.399 177.631 176.300 -0.112 0.000 1.185 219 D CA 0.224 54.240 54.000 0.025 0.000 0.886 219 D CB 1.318 42.038 40.800 -0.133 0.000 1.148 219 D HN 0.139 nan 8.370 nan 0.000 0.483 220 V N 4.392 124.197 119.914 -0.181 0.000 2.453 220 V HA -0.248 3.872 4.120 -0.000 0.000 0.252 220 V C 1.846 177.675 176.094 -0.441 0.000 1.068 220 V CA 2.628 64.671 62.300 -0.429 0.000 1.070 220 V CB -0.434 31.095 31.823 -0.490 0.000 0.664 220 V HN 0.720 nan 8.190 nan 0.000 0.461 221 A N -1.025 121.576 122.820 -0.364 0.000 2.251 221 A HA 0.117 4.437 4.320 -0.000 0.000 0.209 221 A C 1.064 178.439 177.584 -0.348 0.000 1.187 221 A CA 0.581 52.414 52.037 -0.340 0.000 0.823 221 A CB -0.398 18.454 19.000 -0.247 0.000 0.846 221 A HN 0.721 nan 8.150 nan 0.000 0.486 222 N N -1.847 116.624 118.700 -0.381 0.000 2.735 222 N HA -0.217 4.523 4.740 -0.000 0.000 0.248 222 N C 0.582 175.899 175.510 -0.322 0.000 1.083 222 N CA 0.867 53.639 53.050 -0.464 0.000 0.703 222 N CB -1.160 36.770 38.487 -0.928 0.000 1.005 222 N HN 0.702 nan 8.380 nan 0.000 0.550 223 A N -0.878 121.823 122.820 -0.199 0.000 2.470 223 A HA 0.289 4.609 4.320 -0.000 0.000 0.251 223 A C 0.736 178.274 177.584 -0.076 0.000 1.245 223 A CA 0.258 52.256 52.037 -0.065 0.000 0.932 223 A CB 0.726 19.730 19.000 0.008 0.000 1.037 223 A HN 0.254 nan 8.150 nan 0.000 0.522 224 V N 0.039 119.782 119.914 -0.284 0.000 2.644 224 V HA 0.608 4.728 4.120 -0.000 0.000 0.295 224 V C -0.671 175.314 176.094 -0.183 0.000 1.053 224 V CA -0.459 61.575 62.300 -0.443 0.000 0.987 224 V CB 1.255 32.498 31.823 -0.967 0.000 1.006 224 V HN 0.340 nan 8.190 nan 0.000 0.472 225 K N 5.779 126.131 120.400 -0.082 0.000 2.422 225 K HA 0.527 4.847 4.320 -0.000 0.000 0.251 225 K C -2.126 174.471 176.600 -0.006 0.000 0.933 225 K CA -1.768 54.508 56.287 -0.018 0.000 0.798 225 K CB 2.291 34.814 32.500 0.038 0.000 1.238 225 K HN 0.390 nan 8.250 nan 0.000 0.428 226 P HA -0.191 nan 4.420 nan 0.000 0.217 226 P C 0.197 177.518 177.300 0.034 0.000 1.148 226 P CA 1.455 64.556 63.100 0.002 0.000 0.828 226 P CB 0.337 32.035 31.700 -0.002 0.000 0.783 227 E N -0.480 119.752 120.200 0.054 0.000 2.409 227 E HA -0.031 4.319 4.350 -0.000 0.000 0.198 227 E C 1.535 178.219 176.600 0.140 0.000 1.024 227 E CA 0.599 57.052 56.400 0.088 0.000 0.861 227 E CB -0.650 29.105 29.700 0.092 0.000 0.788 227 E HN 0.330 nan 8.360 nan 0.000 0.521 228 L N 0.341 121.629 121.223 0.109 0.000 2.769 228 L HA 0.251 4.591 4.340 -0.000 0.000 0.240 228 L C -0.238 176.682 176.870 0.085 0.000 1.163 228 L CA -0.281 54.607 54.840 0.081 0.000 0.962 228 L CB 0.121 42.285 42.059 0.176 0.000 1.258 228 L HN 0.025 nan 8.230 nan 0.000 0.513 229 L N 1.089 122.358 121.223 0.076 0.000 2.276 229 L HA 0.329 4.669 4.340 -0.000 0.000 0.286 229 L C -0.434 176.449 176.870 0.022 0.000 1.061 229 L CA -0.557 54.312 54.840 0.050 0.000 0.807 229 L CB 1.249 43.336 42.059 0.046 0.000 1.177 229 L HN -0.075 nan 8.230 nan 0.000 0.429 230 L N 2.616 123.820 121.223 -0.031 0.000 2.325 230 L HA 0.424 4.764 4.340 -0.000 0.000 0.279 230 L C 0.192 177.111 176.870 0.081 0.000 1.054 230 L CA 0.059 54.903 54.840 0.005 0.000 0.804 230 L CB 1.686 43.707 42.059 -0.064 0.000 1.200 230 L HN 0.664 nan 8.230 nan 0.000 0.436 231 S N 3.480 119.223 115.700 0.071 0.000 2.489 231 S HA 0.727 5.197 4.470 -0.000 0.000 0.291 231 S C -0.557 174.107 174.600 0.106 0.000 1.151 231 S CA -0.842 57.408 58.200 0.083 0.000 1.082 231 S CB 1.644 64.872 63.200 0.047 0.000 1.019 231 S HN 0.263 nan 8.310 nan 0.000 0.492 232 L N 2.920 124.218 121.223 0.125 0.000 2.296 232 L HA 0.473 4.813 4.340 -0.000 0.000 0.286 232 L C -0.416 176.564 176.870 0.182 0.000 1.023 232 L CA -0.177 54.760 54.840 0.162 0.000 0.812 232 L CB 1.203 43.305 42.059 0.073 0.000 1.223 232 L HN 0.675 nan 8.230 nan 0.000 0.421 233 D N 1.814 122.319 120.400 0.175 0.000 2.232 233 D HA 0.101 4.741 4.640 -0.000 0.000 0.242 233 D C -0.185 176.185 176.300 0.115 0.000 1.093 233 D CA -0.237 53.834 54.000 0.119 0.000 0.845 233 D CB 1.923 42.749 40.800 0.044 0.000 1.124 233 D HN 0.091 nan 8.370 nan 0.000 0.467 234 K N 3.311 123.734 120.400 0.037 0.000 2.258 234 K HA 0.274 4.594 4.320 -0.000 0.000 0.284 234 K C -0.542 175.887 176.600 -0.284 0.000 1.051 234 K CA -0.544 55.597 56.287 -0.242 0.000 0.923 234 K CB 0.075 32.439 32.500 -0.227 0.000 1.046 234 K HN 0.330 nan 8.250 nan 0.000 0.474 235 I N 3.912 124.193 120.570 -0.482 0.000 2.441 235 I HA 0.428 4.598 4.170 -0.000 0.000 0.295 235 I C 0.450 176.341 176.117 -0.376 0.000 0.994 235 I CA -1.070 59.969 61.300 -0.435 0.000 1.144 235 I CB 1.687 39.320 38.000 -0.611 0.000 1.314 235 I HN 0.722 nan 8.210 nan 0.000 0.445 236 E N 3.920 124.008 120.200 -0.187 0.000 2.318 236 E HA 0.789 5.139 4.350 -0.000 0.000 0.265 236 E C -0.441 176.141 176.600 -0.029 0.000 1.069 236 E CA -0.430 55.907 56.400 -0.105 0.000 0.893 236 E CB 2.248 31.905 29.700 -0.072 0.000 1.076 236 E HN 0.725 nan 8.360 nan 0.000 0.414 241 P HA 0.523 nan 4.420 nan 0.000 0.276 241 P C -0.946 176.281 177.300 -0.121 0.000 1.261 241 P CA -0.059 62.940 63.100 -0.168 0.000 0.800 241 P CB 1.208 32.737 31.700 -0.284 0.000 1.066 242 H N -2.635 116.261 119.070 -0.290 0.000 2.966 242 H HA 0.701 5.257 4.556 -0.000 0.000 0.330 242 H C -1.361 173.718 175.328 -0.415 0.000 1.292 242 H CA -0.935 54.952 56.048 -0.269 0.000 1.127 242 H CB 0.402 30.134 29.762 -0.050 0.000 1.863 242 H HN 0.140 nan 8.280 nan 0.000 0.543 243 F N -0.105 119.919 119.950 0.123 0.000 2.507 243 F HA 0.476 5.003 4.527 -0.000 0.000 0.327 243 F C 0.011 175.914 175.800 0.171 0.000 1.068 243 F CA -0.650 57.383 58.000 0.054 0.000 0.965 243 F CB 2.087 41.115 39.000 0.048 0.000 1.192 243 F HN 0.512 nan 8.300 nan 0.000 0.476 244 E N 0.617 120.992 120.200 0.291 0.000 2.266 244 E HA 0.566 4.916 4.350 -0.000 0.000 0.268 244 E C -1.003 175.695 176.600 0.164 0.000 0.879 244 E CA -0.781 55.753 56.400 0.223 0.000 0.762 244 E CB 2.764 32.548 29.700 0.139 0.000 1.199 244 E HN 0.578 nan 8.360 nan 0.000 0.422 245 T N 0.271 114.880 114.554 0.091 0.000 2.762 245 T HA 0.566 4.916 4.350 -0.000 0.000 0.301 245 T C -1.722 172.814 174.700 -0.274 0.000 1.299 245 T CA -0.486 61.594 62.100 -0.034 0.000 1.005 245 T CB 1.608 70.510 68.868 0.058 0.000 1.377 245 T HN 0.539 nan 8.240 nan 0.000 0.504 246 S N 1.139 116.627 115.700 -0.353 0.000 2.570 246 S HA 0.807 5.277 4.470 -0.000 0.000 0.270 246 S C -1.945 172.411 174.600 -0.407 0.000 1.149 246 S CA -0.743 57.171 58.200 -0.476 0.000 0.837 246 S CB 1.920 64.960 63.200 -0.267 0.000 1.124 246 S HN 0.885 nan 8.310 nan 0.000 0.465 247 Y N 0.420 120.357 120.300 -0.606 0.000 2.521 247 Y HA 0.595 5.145 4.550 -0.000 0.000 0.332 247 Y C -1.338 174.260 175.900 -0.504 0.000 1.121 247 Y CA -0.579 57.203 58.100 -0.531 0.000 1.037 247 Y CB 1.699 39.804 38.460 -0.591 0.000 1.330 247 Y HN 0.993 nan 8.280 nan 0.000 0.452 248 K N 5.511 125.297 120.400 -1.023 0.000 2.307 248 K HA 0.516 4.836 4.320 -0.000 0.000 0.263 248 K C -1.832 174.313 176.600 -0.758 0.000 0.973 248 K CA -0.369 55.520 56.287 -0.665 0.000 0.846 248 K CB 0.567 32.798 32.500 -0.448 0.000 1.100 248 K HN 0.505 nan 8.250 nan 0.000 0.438 249 F N 1.275 121.155 119.950 -0.117 0.000 2.399 249 F HA 0.370 4.897 4.527 -0.000 0.000 0.328 249 F C 0.520 176.306 175.800 -0.023 0.000 1.084 249 F CA -0.540 57.472 58.000 0.020 0.000 1.053 249 F CB 2.108 41.156 39.000 0.081 0.000 1.209 249 F HN 0.283 nan 8.300 nan 0.000 0.502 250 T N 3.739 118.418 114.554 0.208 0.000 2.841 250 T HA 0.545 4.895 4.350 -0.000 0.000 0.285 250 T C -1.093 173.682 174.700 0.125 0.000 0.991 250 T CA -0.495 61.672 62.100 0.112 0.000 0.966 250 T CB 1.221 70.127 68.868 0.063 0.000 0.962 250 T HN 0.105 nan 8.240 nan 0.000 0.438 251 L N 2.628 123.908 121.223 0.093 0.000 2.325 251 L HA 0.775 5.115 4.340 -0.000 0.000 0.278 251 L C 0.721 177.726 176.870 0.224 0.000 1.023 251 L CA -0.337 54.580 54.840 0.128 0.000 0.811 251 L CB 1.507 43.585 42.059 0.033 0.000 1.249 251 L HN 0.814 nan 8.230 nan 0.000 0.431 252 G N 1.373 110.315 108.800 0.237 0.000 2.371 252 G HA2 0.467 4.427 3.960 -0.000 0.000 0.326 252 G HA3 0.467 4.427 3.960 -0.000 0.000 0.326 252 G C -0.549 174.468 174.900 0.196 0.000 1.127 252 G CA -0.522 44.701 45.100 0.204 0.000 0.885 252 G HN 0.510 nan 8.290 nan 0.000 0.477 253 K N 1.018 121.441 120.400 0.038 0.000 2.355 253 K HA 0.293 4.613 4.320 -0.000 0.000 0.270 253 K C 0.740 177.241 176.600 -0.165 0.000 1.003 253 K CA -0.263 55.855 56.287 -0.281 0.000 0.957 253 K CB 0.987 33.329 32.500 -0.263 0.000 0.939 253 K HN 0.212 nan 8.250 nan 0.000 0.482 254 V N 0.000 119.781 119.914 -0.222 0.000 2.409 254 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 254 V CA 0.000 62.235 62.300 -0.108 0.000 1.235 254 V CB 0.000 31.766 31.823 -0.095 0.000 1.184 254 V HN 0.000 nan 8.190 nan 0.000 0.556