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 1ltx_1_B DATA FIRST_RESID 6 DATA SEQUENCE KDVTIKSDXP DTLLLEKHAD YIASYGSXXX XXXXCMSEYL RMSGVYWGLT DATA SEQUENCE VMDLMGQLHR MNKEEILVFI KSCQHECGGV SASIGHDPHL LYTLSAVQIL DATA SEQUENCE TLYDSIHVIN VDKVVAYVQS LQKEDGSFAG DIWGEIDTRF SFCAVATLAL DATA SEQUENCE LGKLDAINVE KAIEFVLSCM NFDGGFGCRP GSESHAGQIY CCTGFLAITS DATA SEQUENCE QLHQVNSDLL GWWLCERQLP SGGLNGRPEK LPDVCYSWWV LASLKIIGRL DATA SEQUENCE HWIDREKLRS FILACQDEET GGFADRPGDM VDPFHTLFGI AGLSLLGEEQ DATA SEQUENCE IKPVSPVFCM PEEVLQRVNV QPELVS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.582 176.600 -0.030 0.000 0.988 6 K CA 0.000 56.266 56.287 -0.036 0.000 0.838 6 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 7 D N 2.725 123.107 120.400 -0.030 0.000 2.453 7 D HA 0.212 4.851 4.640 -0.000 0.000 0.223 7 D C -0.868 175.419 176.300 -0.022 0.000 1.183 7 D CA 0.121 54.110 54.000 -0.020 0.000 0.933 7 D CB 1.303 42.096 40.800 -0.013 0.000 1.038 7 D HN 0.155 nan 8.370 nan 0.000 0.513 8 V N 2.623 122.526 119.914 -0.019 0.000 3.166 8 V HA 0.607 4.727 4.120 -0.000 0.000 0.317 8 V C 0.271 176.370 176.094 0.008 0.000 1.136 8 V CA -0.444 61.843 62.300 -0.022 0.000 1.035 8 V CB 2.163 33.962 31.823 -0.040 0.000 1.110 8 V HN 0.564 nan 8.190 nan 0.000 0.450 9 T N 1.276 115.847 114.554 0.029 0.000 2.897 9 T HA 0.719 5.069 4.350 -0.000 0.000 0.278 9 T C -0.713 174.027 174.700 0.067 0.000 0.981 9 T CA -0.489 61.652 62.100 0.068 0.000 0.973 9 T CB 1.315 70.266 68.868 0.139 0.000 1.092 9 T HN 0.442 nan 8.240 nan 0.000 0.543 10 I N 0.875 121.485 120.570 0.068 0.000 2.439 10 I HA 0.365 4.535 4.170 -0.000 0.000 0.283 10 I C 0.125 176.279 176.117 0.061 0.000 1.023 10 I CA -0.678 60.656 61.300 0.056 0.000 1.100 10 I CB 1.665 39.684 38.000 0.033 0.000 1.238 10 I HN 0.668 nan 8.210 nan 0.000 0.445 11 K N 4.190 124.635 120.400 0.077 0.000 2.401 11 K HA 0.327 4.647 4.320 -0.000 0.000 0.278 11 K C 0.265 176.882 176.600 0.028 0.000 1.018 11 K CA 0.070 56.392 56.287 0.059 0.000 0.981 11 K CB 0.681 33.228 32.500 0.077 0.000 0.933 11 K HN 0.697 nan 8.250 nan 0.000 0.477 12 S N 2.361 118.066 115.700 0.009 0.000 2.305 12 S HA 0.158 4.628 4.470 -0.000 0.000 0.239 12 S C -0.148 174.451 174.600 -0.002 0.000 1.259 12 S CA -0.560 57.639 58.200 -0.000 0.000 0.998 12 S CB 0.246 63.440 63.200 -0.011 0.000 0.967 12 S HN 0.686 nan 8.310 nan 0.000 0.469 16 D N 0.197 120.574 120.400 -0.039 0.000 2.429 16 D HA -0.057 4.583 4.640 -0.000 0.000 0.237 16 D C 0.071 176.365 176.300 -0.011 0.000 1.045 16 D CA 0.907 54.896 54.000 -0.018 0.000 0.974 16 D CB -0.095 40.702 40.800 -0.006 0.000 0.871 16 D HN 0.225 nan 8.370 nan 0.000 0.525 17 T N -0.209 114.331 114.554 -0.023 0.000 2.971 17 T HA 0.322 4.672 4.350 -0.000 0.000 0.304 17 T C -1.034 173.661 174.700 -0.008 0.000 1.038 17 T CA -1.042 61.052 62.100 -0.010 0.000 1.007 17 T CB 0.846 69.704 68.868 -0.017 0.000 1.055 17 T HN 0.064 nan 8.240 nan 0.000 0.451 18 L N 6.534 127.777 121.223 0.033 0.000 2.654 18 L HA 0.314 4.654 4.340 -0.000 0.000 0.271 18 L C -0.229 176.663 176.870 0.037 0.000 1.169 18 L CA 0.606 55.495 54.840 0.081 0.000 0.947 18 L CB -0.341 41.789 42.059 0.119 0.000 1.232 18 L HN 0.639 nan 8.230 nan 0.000 0.486 19 L N 6.961 128.172 121.223 -0.021 0.000 2.536 19 L HA 0.111 4.450 4.340 -0.000 0.000 0.242 19 L C 1.397 178.095 176.870 -0.286 0.000 1.280 19 L CA -0.347 54.362 54.840 -0.217 0.000 1.221 19 L CB -0.334 41.480 42.059 -0.409 0.000 1.449 19 L HN 0.770 nan 8.230 nan 0.000 0.405 20 L N 0.142 121.366 121.223 0.001 0.000 1.965 20 L HA -0.281 4.059 4.340 -0.000 0.000 0.226 20 L C 2.631 179.509 176.870 0.014 0.000 1.083 20 L CA 1.663 56.561 54.840 0.097 0.000 0.790 20 L CB -0.246 41.860 42.059 0.079 0.000 0.898 20 L HN 0.529 nan 8.230 nan 0.000 0.439 21 E N 0.467 120.650 120.200 -0.028 0.000 2.097 21 E HA -0.272 4.078 4.350 -0.000 0.000 0.196 21 E C 1.997 178.565 176.600 -0.055 0.000 1.000 21 E CA 1.586 57.972 56.400 -0.023 0.000 0.804 21 E CB -0.079 29.607 29.700 -0.022 0.000 0.740 21 E HN 0.103 nan 8.360 nan 0.000 0.454 22 K N -0.534 119.767 120.400 -0.166 0.000 2.103 22 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 22 K C 2.034 178.562 176.600 -0.120 0.000 1.048 22 K CA 1.687 57.855 56.287 -0.199 0.000 0.930 22 K CB -0.237 32.055 32.500 -0.348 0.000 0.716 22 K HN 0.357 nan 8.250 nan 0.000 0.444 23 H N -0.925 118.181 119.070 0.061 0.000 2.343 23 H HA 0.123 4.679 4.556 -0.000 0.000 0.303 23 H C 1.923 177.325 175.328 0.123 0.000 1.068 23 H CA 1.225 57.352 56.048 0.132 0.000 1.359 23 H CB -0.604 29.262 29.762 0.173 0.000 1.402 23 H HN 0.272 nan 8.280 nan 0.000 0.515 24 A N 1.643 124.565 122.820 0.169 0.000 1.903 24 A HA -0.231 4.088 4.320 -0.000 0.000 0.219 24 A C 2.163 179.784 177.584 0.061 0.000 1.191 24 A CA 2.163 54.247 52.037 0.079 0.000 0.638 24 A CB -0.539 18.484 19.000 0.039 0.000 0.823 24 A HN 0.395 nan 8.150 nan 0.000 0.451 25 D N -1.984 118.459 120.400 0.072 0.000 2.097 25 D HA -0.164 4.475 4.640 -0.000 0.000 0.195 25 D C 1.755 178.121 176.300 0.110 0.000 0.989 25 D CA 1.743 55.783 54.000 0.067 0.000 0.827 25 D CB -0.317 40.517 40.800 0.057 0.000 0.966 25 D HN 0.563 nan 8.370 nan 0.000 0.456 26 Y N 2.421 122.752 120.300 0.052 0.000 2.014 26 Y HA -0.265 4.285 4.550 -0.000 0.000 0.272 26 Y C 2.274 178.231 175.900 0.095 0.000 1.164 26 Y CA 1.383 59.531 58.100 0.081 0.000 1.114 26 Y CB -0.564 37.958 38.460 0.104 0.000 0.961 26 Y HN -0.093 nan 8.280 nan 0.000 0.489 27 I N 0.440 120.923 120.570 -0.145 0.000 2.286 27 I HA -0.253 3.916 4.170 -0.000 0.000 0.248 27 I C 2.597 178.645 176.117 -0.115 0.000 1.115 27 I CA 1.525 62.687 61.300 -0.231 0.000 1.392 27 I CB -2.101 35.822 38.000 -0.129 0.000 1.065 27 I HN 0.387 nan 8.210 nan 0.000 0.418 28 A N -0.038 122.744 122.820 -0.063 0.000 2.066 28 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 28 A C 2.348 179.910 177.584 -0.035 0.000 1.157 28 A CA 1.469 53.477 52.037 -0.049 0.000 0.670 28 A CB -0.318 18.656 19.000 -0.043 0.000 0.804 28 A HN 0.418 nan 8.150 nan 0.000 0.453 29 S N -2.167 113.513 115.700 -0.034 0.000 2.523 29 S HA 0.150 4.620 4.470 -0.000 0.000 0.217 29 S C 1.161 175.735 174.600 -0.045 0.000 0.996 29 S CA -0.152 58.033 58.200 -0.025 0.000 0.921 29 S CB -0.352 62.855 63.200 0.011 0.000 0.829 29 S HN 0.612 nan 8.310 nan 0.000 0.495 30 Y N 3.366 123.516 120.300 -0.250 0.000 1.921 30 Y HA -0.263 4.287 4.550 -0.000 0.000 0.213 30 Y C 2.403 178.217 175.900 -0.143 0.000 1.016 30 Y CA 1.778 59.702 58.100 -0.293 0.000 0.984 30 Y CB -1.240 36.993 38.460 -0.378 0.000 0.901 30 Y HN 0.220 nan 8.280 nan 0.000 0.535 31 G N -0.161 108.338 108.800 -0.503 0.000 2.605 31 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.222 31 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.222 31 G C 0.605 175.335 174.900 -0.284 0.000 1.092 31 G CA 1.187 45.985 45.100 -0.504 0.000 0.730 31 G HN 0.399 nan 8.290 nan 0.000 0.588 41 M N 3.415 123.099 119.600 0.140 0.000 2.800 41 M HA 0.018 4.498 4.480 -0.000 0.000 0.235 41 M C 1.744 178.255 176.300 0.351 0.000 1.057 41 M CA 1.447 56.865 55.300 0.197 0.000 1.066 41 M CB -1.637 31.049 32.600 0.144 0.000 1.558 41 M HN 0.863 nan 8.290 nan 0.000 0.551 42 S N -0.606 115.261 115.700 0.279 0.000 2.470 42 S HA -0.024 4.446 4.470 -0.000 0.000 0.225 42 S C 1.535 176.203 174.600 0.112 0.000 1.006 42 S CA 0.191 58.541 58.200 0.249 0.000 0.934 42 S CB -0.077 63.253 63.200 0.217 0.000 0.778 42 S HN 0.331 nan 8.310 nan 0.000 0.517 43 E N 1.986 122.277 120.200 0.152 0.000 2.236 43 E HA -0.218 4.131 4.350 -0.000 0.000 0.205 43 E C 1.579 178.139 176.600 -0.065 0.000 1.028 43 E CA 1.647 58.082 56.400 0.059 0.000 0.827 43 E CB -0.639 29.150 29.700 0.148 0.000 0.735 43 E HN 1.023 nan 8.360 nan 0.000 0.470 44 Y N -0.054 120.238 120.300 -0.013 0.000 2.680 44 Y HA 0.074 4.624 4.550 -0.000 0.000 0.303 44 Y C 1.073 176.866 175.900 -0.177 0.000 1.166 44 Y CA 0.260 58.324 58.100 -0.060 0.000 1.344 44 Y CB -0.459 38.070 38.460 0.115 0.000 1.002 44 Y HN -0.006 nan 8.280 nan 0.000 0.537 45 L N -3.360 117.483 121.223 -0.634 0.000 3.631 45 L HA 0.519 4.859 4.340 -0.000 0.000 0.346 45 L C 1.016 177.668 176.870 -0.364 0.000 1.329 45 L CA -0.759 53.769 54.840 -0.519 0.000 1.018 45 L CB -0.164 41.648 42.059 -0.413 0.000 1.412 45 L HN -0.235 nan 8.230 nan 0.000 0.618 46 R N -0.048 120.259 120.500 -0.322 0.000 2.117 46 R HA -0.072 4.268 4.340 -0.000 0.000 0.243 46 R C 1.703 177.832 176.300 -0.285 0.000 1.143 46 R CA 1.885 57.827 56.100 -0.263 0.000 0.968 46 R CB -0.525 29.621 30.300 -0.257 0.000 0.863 46 R HN 0.486 nan 8.270 nan 0.000 0.444 47 M N 0.788 120.270 119.600 -0.198 0.000 2.065 47 M HA -0.111 4.369 4.480 -0.000 0.000 0.259 47 M C 2.007 178.207 176.300 -0.166 0.000 1.069 47 M CA 1.775 57.029 55.300 -0.075 0.000 1.110 47 M CB -0.475 32.174 32.600 0.082 0.000 1.328 47 M HN -0.050 nan 8.290 nan 0.000 0.405 48 S N -0.112 115.450 115.700 -0.230 0.000 2.402 48 S HA -0.003 4.467 4.470 -0.000 0.000 0.229 48 S C 1.926 175.721 174.600 -1.341 0.000 1.021 48 S CA 0.991 58.830 58.200 -0.601 0.000 0.974 48 S CB -0.992 61.925 63.200 -0.471 0.000 0.800 48 S HN 0.741 nan 8.310 nan 0.000 0.484 49 G N 1.587 109.844 108.800 -0.904 0.000 2.421 49 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.216 49 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.216 49 G C 1.448 176.143 174.900 -0.342 0.000 1.171 49 G CA 1.036 45.805 45.100 -0.551 0.000 0.775 49 G HN 0.422 nan 8.290 nan 0.000 0.543 50 V N 0.237 119.975 119.914 -0.293 0.000 2.295 50 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 50 V C 2.349 178.316 176.094 -0.212 0.000 1.049 50 V CA 1.853 64.026 62.300 -0.212 0.000 1.024 50 V CB -0.818 30.883 31.823 -0.203 0.000 0.648 50 V HN 0.510 nan 8.190 nan 0.000 0.447 51 Y N -0.042 120.044 120.300 -0.356 0.000 2.193 51 Y HA -0.246 4.303 4.550 -0.000 0.000 0.285 51 Y C 2.183 177.929 175.900 -0.256 0.000 1.166 51 Y CA 1.508 59.419 58.100 -0.314 0.000 1.181 51 Y CB -0.375 37.888 38.460 -0.329 0.000 0.976 51 Y HN 0.273 nan 8.280 nan 0.000 0.520 52 W N 0.194 121.148 121.300 -0.576 0.000 2.407 52 W HA 0.076 4.736 4.660 -0.000 0.000 0.305 52 W C 2.751 178.911 176.519 -0.599 0.000 1.196 52 W CA 1.179 58.061 57.345 -0.772 0.000 1.311 52 W CB -1.478 27.630 29.460 -0.587 0.000 1.135 52 W HN 0.212 nan 8.180 nan 0.000 0.514 53 G N 0.525 109.206 108.800 -0.199 0.000 2.418 53 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 53 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 53 G C 1.542 176.301 174.900 -0.235 0.000 1.158 53 G CA 0.777 45.747 45.100 -0.216 0.000 0.771 53 G HN 0.047 nan 8.290 nan 0.000 0.545 54 L N 0.921 121.992 121.223 -0.253 0.000 2.005 54 L HA 0.000 4.340 4.340 -0.000 0.000 0.207 54 L C 3.196 179.893 176.870 -0.289 0.000 1.072 54 L CA 2.108 56.789 54.840 -0.265 0.000 0.744 54 L CB -1.051 40.829 42.059 -0.298 0.000 0.895 54 L HN 0.182 nan 8.230 nan 0.000 0.433 55 T N -1.555 112.784 114.554 -0.359 0.000 2.720 55 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 55 T C 1.977 176.481 174.700 -0.326 0.000 1.037 55 T CA 1.600 63.486 62.100 -0.355 0.000 1.144 55 T CB -0.506 68.039 68.868 -0.539 0.000 0.864 55 T HN 0.185 nan 8.240 nan 0.000 0.444 56 V N 1.429 121.125 119.914 -0.363 0.000 2.307 56 V HA -0.145 3.975 4.120 -0.000 0.000 0.245 56 V C 2.347 178.319 176.094 -0.203 0.000 1.045 56 V CA 1.491 63.601 62.300 -0.317 0.000 1.024 56 V CB -0.453 31.163 31.823 -0.346 0.000 0.651 56 V HN 0.381 nan 8.190 nan 0.000 0.449 57 M N -0.349 119.144 119.600 -0.179 0.000 2.080 57 M HA -0.167 4.313 4.480 -0.000 0.000 0.260 57 M C 2.097 178.333 176.300 -0.107 0.000 1.068 57 M CA 2.272 57.496 55.300 -0.128 0.000 1.109 57 M CB -1.630 30.887 32.600 -0.139 0.000 1.342 57 M HN 0.445 nan 8.290 nan 0.000 0.405 58 D N 0.601 120.924 120.400 -0.128 0.000 2.104 58 D HA -0.131 4.509 4.640 -0.000 0.000 0.194 58 D C 2.108 178.368 176.300 -0.067 0.000 0.994 58 D CA 1.149 55.096 54.000 -0.089 0.000 0.830 58 D CB -0.205 40.525 40.800 -0.116 0.000 0.959 58 D HN 0.331 nan 8.370 nan 0.000 0.452 59 L N -0.507 120.655 121.223 -0.101 0.000 2.349 59 L HA -0.082 4.258 4.340 -0.000 0.000 0.220 59 L C 1.838 178.679 176.870 -0.047 0.000 1.130 59 L CA 0.594 55.384 54.840 -0.083 0.000 0.791 59 L CB -0.255 41.722 42.059 -0.136 0.000 0.918 59 L HN 0.123 nan 8.230 nan 0.000 0.444 60 M N -0.752 118.824 119.600 -0.041 0.000 2.560 60 M HA 0.250 4.730 4.480 -0.000 0.000 0.297 60 M C 1.060 177.373 176.300 0.021 0.000 1.201 60 M CA 0.036 55.335 55.300 -0.003 0.000 0.973 60 M CB 0.551 33.154 32.600 0.005 0.000 1.401 60 M HN 0.200 nan 8.290 nan 0.000 0.497 61 G N 1.828 110.642 108.800 0.023 0.000 2.390 61 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.299 61 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.299 61 G C 0.258 175.231 174.900 0.122 0.000 1.002 61 G CA 0.627 45.766 45.100 0.064 0.000 0.979 61 G HN 0.561 nan 8.290 nan 0.000 0.513 62 Q N -1.505 118.326 119.800 0.052 0.000 2.057 62 Q HA 0.412 4.752 4.340 -0.000 0.000 0.216 62 Q C 1.857 177.718 176.000 -0.231 0.000 0.788 62 Q CA -0.384 55.376 55.803 -0.073 0.000 1.053 62 Q CB 0.147 28.829 28.738 -0.093 0.000 1.210 62 Q HN 0.388 nan 8.270 nan 0.000 0.455 63 L N 1.052 122.247 121.223 -0.047 0.000 2.261 63 L HA -0.141 4.198 4.340 -0.000 0.000 0.216 63 L C 1.767 178.636 176.870 -0.000 0.000 1.114 63 L CA 1.970 56.786 54.840 -0.041 0.000 0.777 63 L CB -0.329 41.737 42.059 0.012 0.000 0.910 63 L HN 0.504 nan 8.230 nan 0.000 0.440 64 H N -1.402 117.702 119.070 0.055 0.000 2.559 64 H HA -0.004 4.551 4.556 -0.000 0.000 0.273 64 H C 1.252 176.608 175.328 0.047 0.000 1.000 64 H CA 0.506 56.590 56.048 0.060 0.000 1.195 64 H CB -0.433 29.352 29.762 0.039 0.000 1.368 64 H HN 0.395 nan 8.280 nan 0.000 0.592 65 R N 0.376 120.653 120.500 -0.372 0.000 2.391 65 R HA 0.215 4.555 4.340 -0.000 0.000 0.249 65 R C -0.131 176.121 176.300 -0.079 0.000 0.957 65 R CA -0.105 55.869 56.100 -0.209 0.000 1.093 65 R CB 0.368 30.502 30.300 -0.277 0.000 1.156 65 R HN 0.154 nan 8.270 nan 0.000 0.526 66 M N -0.018 119.572 119.600 -0.017 0.000 2.535 66 M HA 0.240 4.720 4.480 -0.000 0.000 0.314 66 M C -0.680 175.667 176.300 0.078 0.000 1.153 66 M CA -1.233 54.085 55.300 0.029 0.000 0.924 66 M CB 1.624 34.246 32.600 0.038 0.000 1.710 66 M HN -0.167 nan 8.290 nan 0.000 0.451 67 N N 2.188 120.918 118.700 0.050 0.000 2.466 67 N HA 0.063 4.803 4.740 -0.000 0.000 0.263 67 N C 1.019 176.553 175.510 0.040 0.000 1.178 67 N CA 0.002 53.071 53.050 0.032 0.000 0.983 67 N CB 0.840 39.334 38.487 0.011 0.000 1.331 67 N HN 0.523 nan 8.380 nan 0.000 0.500 68 K N 2.188 122.567 120.400 -0.034 0.000 2.026 68 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 68 K C 0.673 177.169 176.600 -0.173 0.000 1.048 68 K CA 1.552 57.669 56.287 -0.283 0.000 0.929 68 K CB 0.230 32.256 32.500 -0.790 0.000 0.713 68 K HN 0.467 nan 8.250 nan 0.000 0.439 69 E N 0.685 120.813 120.200 -0.120 0.000 2.049 69 E HA -0.254 4.095 4.350 -0.000 0.000 0.198 69 E C 1.961 178.551 176.600 -0.016 0.000 1.007 69 E CA 1.841 58.201 56.400 -0.067 0.000 0.809 69 E CB -0.186 29.488 29.700 -0.043 0.000 0.749 69 E HN 0.327 nan 8.360 nan 0.000 0.450 70 E N 0.990 121.193 120.200 0.005 0.000 2.085 70 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 70 E C 1.844 178.492 176.600 0.080 0.000 0.994 70 E CA 1.243 57.666 56.400 0.038 0.000 0.801 70 E CB -0.253 29.462 29.700 0.026 0.000 0.743 70 E HN 0.340 nan 8.360 nan 0.000 0.453 71 I N -0.243 120.370 120.570 0.071 0.000 2.179 71 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 71 I C 2.024 178.229 176.117 0.146 0.000 1.088 71 I CA 0.580 61.949 61.300 0.115 0.000 1.357 71 I CB -0.286 37.818 38.000 0.174 0.000 1.051 71 I HN 0.159 nan 8.210 nan 0.000 0.409 72 L N 0.157 121.422 121.223 0.071 0.000 2.046 72 L HA -0.173 4.166 4.340 -0.000 0.000 0.208 72 L C 2.458 179.346 176.870 0.029 0.000 1.077 72 L CA 1.593 56.448 54.840 0.025 0.000 0.747 72 L CB -0.801 41.223 42.059 -0.058 0.000 0.896 72 L HN 0.042 nan 8.230 nan 0.000 0.432 73 V N -1.241 118.698 119.914 0.041 0.000 2.427 73 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 73 V C 2.251 178.368 176.094 0.037 0.000 1.051 73 V CA 1.641 63.958 62.300 0.028 0.000 1.048 73 V CB -0.757 31.085 31.823 0.033 0.000 0.666 73 V HN 0.383 nan 8.190 nan 0.000 0.456 74 F N 0.680 120.611 119.950 -0.032 0.000 2.134 74 F HA -0.164 4.363 4.527 -0.000 0.000 0.299 74 F C 2.187 177.955 175.800 -0.054 0.000 1.097 74 F CA 1.488 59.466 58.000 -0.037 0.000 1.264 74 F CB -0.112 38.869 39.000 -0.031 0.000 1.001 74 F HN 0.019 nan 8.300 nan 0.000 0.479 75 I N 0.581 121.238 120.570 0.144 0.000 2.163 75 I HA -0.277 3.893 4.170 -0.000 0.000 0.243 75 I C 2.363 178.408 176.117 -0.119 0.000 1.085 75 I CA 1.461 62.783 61.300 0.036 0.000 1.347 75 I CB -1.586 36.447 38.000 0.055 0.000 1.044 75 I HN 0.148 nan 8.210 nan 0.000 0.408 76 K N 1.601 121.940 120.400 -0.102 0.000 2.063 76 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 76 K C 2.287 178.778 176.600 -0.182 0.000 1.048 76 K CA 1.932 58.146 56.287 -0.122 0.000 0.928 76 K CB -0.692 31.759 32.500 -0.081 0.000 0.713 76 K HN 0.190 nan 8.250 nan 0.000 0.442 77 S N -1.058 114.504 115.700 -0.229 0.000 2.469 77 S HA -0.116 4.354 4.470 -0.000 0.000 0.238 77 S C 1.550 175.924 174.600 -0.376 0.000 0.998 77 S CA 1.283 59.318 58.200 -0.275 0.000 0.957 77 S CB -0.499 62.514 63.200 -0.311 0.000 0.764 77 S HN 0.508 nan 8.310 nan 0.000 0.514 78 C N 0.765 119.794 119.300 -0.452 0.000 2.912 78 C HA 0.335 4.795 4.460 -0.000 0.000 0.274 78 C C 1.128 175.739 174.990 -0.631 0.000 1.248 78 C CA -0.601 58.096 59.018 -0.535 0.000 1.694 78 C CB -1.250 26.224 27.740 -0.443 0.000 2.024 78 C HN 0.664 nan 8.230 nan 0.000 0.605 79 Q N 2.175 121.727 119.800 -0.412 0.000 2.381 79 Q HA 0.062 4.402 4.340 -0.000 0.000 0.243 79 Q C -0.357 175.458 176.000 -0.308 0.000 1.154 79 Q CA 0.122 55.727 55.803 -0.330 0.000 0.899 79 Q CB 0.116 28.741 28.738 -0.188 0.000 1.396 79 Q HN 0.589 nan 8.270 nan 0.000 0.485 80 H N 2.742 121.760 119.070 -0.087 0.000 2.707 80 H HA 0.014 4.569 4.556 -0.000 0.000 0.359 80 H C 0.044 175.348 175.328 -0.040 0.000 1.113 80 H CA -0.132 55.885 56.048 -0.051 0.000 1.422 80 H CB 0.871 30.617 29.762 -0.027 0.000 1.443 80 H HN 0.623 nan 8.280 nan 0.000 0.591 81 E N 2.094 122.362 120.200 0.114 0.000 2.950 81 E HA -0.009 4.341 4.350 -0.000 0.000 0.312 81 E C 0.714 177.356 176.600 0.070 0.000 1.258 81 E CA 0.146 56.583 56.400 0.062 0.000 1.363 81 E CB -0.783 28.946 29.700 0.049 0.000 1.109 81 E HN 0.617 nan 8.360 nan 0.000 0.484 82 C N -3.141 116.206 119.300 0.078 0.000 4.210 82 C HA 0.486 4.946 4.460 -0.000 0.000 0.334 82 C C 1.401 176.478 174.990 0.144 0.000 2.231 82 C CA 0.055 59.146 59.018 0.122 0.000 1.540 82 C CB -0.006 27.840 27.740 0.176 0.000 2.780 82 C HN 0.522 nan 8.230 nan 0.000 0.536 83 G N 1.422 110.238 108.800 0.026 0.000 2.527 83 G HA2 0.103 4.063 3.960 -0.000 0.000 0.218 83 G HA3 0.103 4.063 3.960 -0.000 0.000 0.218 83 G C 0.741 175.460 174.900 -0.302 0.000 1.177 83 G CA 0.276 45.350 45.100 -0.043 0.000 0.695 83 G HN 1.792 nan 8.290 nan 0.000 0.517 84 G N -0.012 108.311 108.800 -0.795 0.000 2.562 84 G HA2 0.497 4.457 3.960 -0.000 0.000 0.233 84 G HA3 0.497 4.457 3.960 -0.000 0.000 0.233 84 G C -0.045 174.539 174.900 -0.527 0.000 1.266 84 G CA 0.728 44.956 45.100 -1.454 0.000 0.852 84 G HN 1.214 nan 8.290 nan 0.000 0.581 85 V N 1.218 120.922 119.914 -0.351 0.000 2.555 85 V HA 0.521 4.641 4.120 -0.000 0.000 0.302 85 V C 0.441 176.565 176.094 0.051 0.000 1.038 85 V CA -0.646 61.560 62.300 -0.156 0.000 0.887 85 V CB 1.633 33.399 31.823 -0.095 0.000 0.991 85 V HN 1.056 nan 8.190 nan 0.000 0.434 86 S N 3.200 118.915 115.700 0.025 0.000 2.578 86 S HA 0.632 5.102 4.470 -0.000 0.000 0.283 86 S C 1.255 175.823 174.600 -0.054 0.000 1.195 86 S CA 0.007 58.299 58.200 0.152 0.000 1.050 86 S CB 1.786 65.171 63.200 0.309 0.000 1.012 86 S HN 1.136 nan 8.310 nan 0.000 0.511 87 A N 1.994 124.525 122.820 -0.481 0.000 1.958 87 A HA 0.082 4.401 4.320 -0.000 0.000 0.221 87 A C 1.329 178.720 177.584 -0.321 0.000 1.178 87 A CA 1.815 53.333 52.037 -0.866 0.000 0.642 87 A CB -0.738 17.360 19.000 -1.503 0.000 0.816 87 A HN 1.002 nan 8.150 nan 0.000 0.453 88 S N -2.811 112.703 115.700 -0.310 0.000 2.638 88 S HA 0.567 5.036 4.470 -0.000 0.000 0.274 88 S C -0.678 173.894 174.600 -0.047 0.000 1.157 88 S CA -0.835 57.312 58.200 -0.088 0.000 0.826 88 S CB 0.664 63.644 63.200 -0.368 0.000 1.139 88 S HN 0.308 nan 8.310 nan 0.000 0.474 89 I N 2.859 123.374 120.570 -0.092 0.000 2.668 89 I HA 0.308 4.477 4.170 -0.000 0.000 0.285 89 I C 1.657 177.894 176.117 0.201 0.000 1.168 89 I CA 1.341 62.599 61.300 -0.070 0.000 1.424 89 I CB -0.086 37.837 38.000 -0.130 0.000 1.377 89 I HN 1.071 nan 8.210 nan 0.000 0.560 90 G N 4.314 113.241 108.800 0.212 0.000 2.317 90 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.227 90 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.227 90 G C 0.460 175.448 174.900 0.147 0.000 1.042 90 G CA -0.304 44.896 45.100 0.166 0.000 0.623 90 G HN 0.691 nan 8.290 nan 0.000 0.509 91 H N 1.220 120.352 119.070 0.105 0.000 2.465 91 H HA 0.356 4.911 4.556 -0.000 0.000 0.367 91 H C -0.312 175.094 175.328 0.129 0.000 1.737 91 H CA 0.355 56.463 56.048 0.100 0.000 1.447 91 H CB 0.279 30.089 29.762 0.081 0.000 1.620 91 H HN 0.266 nan 8.280 nan 0.000 0.587 92 D N 1.562 122.130 120.400 0.281 0.000 2.225 92 D HA 0.172 4.812 4.640 -0.000 0.000 0.249 92 D C -2.102 174.421 176.300 0.370 0.000 1.052 92 D CA -1.579 52.563 54.000 0.237 0.000 0.909 92 D CB 0.753 41.716 40.800 0.271 0.000 1.186 92 D HN 0.253 nan 8.370 nan 0.000 0.431 93 P HA 0.149 nan 4.420 nan 0.000 0.276 93 P C -0.963 176.594 177.300 0.429 0.000 1.230 93 P CA 0.026 63.336 63.100 0.350 0.000 0.776 93 P CB 0.729 32.562 31.700 0.221 0.000 0.888 94 H N 1.384 120.626 119.070 0.287 0.000 2.974 94 H HA 0.257 4.813 4.556 -0.000 0.000 0.366 94 H C 1.019 176.405 175.328 0.097 0.000 1.155 94 H CA -0.634 55.555 56.048 0.236 0.000 1.186 94 H CB 1.132 31.015 29.762 0.201 0.000 1.799 94 H HN 0.139 nan 8.280 nan 0.000 0.541 95 L N 2.982 123.991 121.223 -0.357 0.000 2.021 95 L HA -0.276 4.063 4.340 -0.000 0.000 0.215 95 L C 1.885 178.709 176.870 -0.077 0.000 1.074 95 L CA 1.684 56.433 54.840 -0.151 0.000 0.760 95 L CB -0.468 41.416 42.059 -0.291 0.000 0.889 95 L HN 0.685 nan 8.230 nan 0.000 0.433 96 L N -1.513 119.677 121.223 -0.056 0.000 1.963 96 L HA -0.307 4.033 4.340 -0.000 0.000 0.220 96 L C 2.559 179.309 176.870 -0.200 0.000 1.076 96 L CA 1.764 56.546 54.840 -0.097 0.000 0.772 96 L CB -0.980 40.930 42.059 -0.248 0.000 0.892 96 L HN 0.228 nan 8.230 nan 0.000 0.435 97 Y N -0.722 119.681 120.300 0.173 0.000 2.421 97 Y HA -0.145 4.405 4.550 -0.000 0.000 0.292 97 Y C 2.747 178.649 175.900 0.004 0.000 1.136 97 Y CA 0.950 59.086 58.100 0.062 0.000 1.255 97 Y CB -1.546 36.955 38.460 0.068 0.000 0.991 97 Y HN 0.139 nan 8.280 nan 0.000 0.552 98 T N 0.578 115.170 114.554 0.062 0.000 2.737 98 T HA -0.147 4.203 4.350 -0.000 0.000 0.265 98 T C 2.001 176.690 174.700 -0.018 0.000 1.038 98 T CA 1.336 63.430 62.100 -0.010 0.000 1.144 98 T CB -0.560 68.285 68.868 -0.038 0.000 0.866 98 T HN 0.254 nan 8.240 nan 0.000 0.434 99 L N 1.276 122.487 121.223 -0.019 0.000 2.017 99 L HA -0.015 4.324 4.340 -0.000 0.000 0.208 99 L C 2.443 179.236 176.870 -0.128 0.000 1.073 99 L CA 1.760 56.573 54.840 -0.045 0.000 0.745 99 L CB -0.977 41.079 42.059 -0.005 0.000 0.894 99 L HN 0.088 nan 8.230 nan 0.000 0.432 100 S N 0.064 115.676 115.700 -0.146 0.000 2.387 100 S HA -0.208 4.261 4.470 -0.000 0.000 0.230 100 S C 2.069 176.566 174.600 -0.173 0.000 1.035 100 S CA 1.259 59.284 58.200 -0.293 0.000 1.014 100 S CB -0.705 62.427 63.200 -0.113 0.000 0.836 100 S HN 0.711 nan 8.310 nan 0.000 0.466 101 A N 0.972 123.758 122.820 -0.056 0.000 1.872 101 A HA 0.012 4.332 4.320 -0.000 0.000 0.214 101 A C 2.328 179.892 177.584 -0.033 0.000 1.187 101 A CA 1.264 53.290 52.037 -0.017 0.000 0.614 101 A CB -0.854 18.148 19.000 0.003 0.000 0.826 101 A HN 0.333 nan 8.150 nan 0.000 0.442 102 V N 0.192 120.077 119.914 -0.049 0.000 2.392 102 V HA -0.340 3.780 4.120 -0.000 0.000 0.249 102 V C 2.637 178.705 176.094 -0.044 0.000 1.059 102 V CA 2.331 64.606 62.300 -0.041 0.000 1.051 102 V CB -0.929 30.871 31.823 -0.038 0.000 0.658 102 V HN 0.640 nan 8.190 nan 0.000 0.455 103 Q N -0.513 119.237 119.800 -0.083 0.000 2.046 103 Q HA -0.128 4.211 4.340 -0.000 0.000 0.200 103 Q C 2.291 178.291 176.000 -0.000 0.000 0.975 103 Q CA 1.798 57.562 55.803 -0.066 0.000 0.836 103 Q CB -0.235 28.353 28.738 -0.250 0.000 0.896 103 Q HN 0.578 nan 8.270 nan 0.000 0.428 104 I N 0.388 120.961 120.570 0.004 0.000 2.151 104 I HA -0.309 3.861 4.170 -0.000 0.000 0.243 104 I C 1.948 178.082 176.117 0.028 0.000 1.080 104 I CA 0.948 62.253 61.300 0.008 0.000 1.339 104 I CB -0.295 37.724 38.000 0.033 0.000 1.039 104 I HN 0.198 nan 8.210 nan 0.000 0.409 105 L N 0.198 121.450 121.223 0.049 0.000 2.093 105 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 105 L C 2.615 179.520 176.870 0.058 0.000 1.085 105 L CA 1.954 56.834 54.840 0.067 0.000 0.755 105 L CB -1.284 40.778 42.059 0.005 0.000 0.904 105 L HN 0.197 nan 8.230 nan 0.000 0.435 106 T N 0.235 114.799 114.554 0.018 0.000 2.788 106 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 106 T C 1.606 176.317 174.700 0.018 0.000 1.044 106 T CA 1.583 63.685 62.100 0.004 0.000 1.139 106 T CB -0.250 68.597 68.868 -0.034 0.000 0.867 106 T HN 0.338 nan 8.240 nan 0.000 0.454 107 L N -2.119 119.110 121.223 0.009 0.000 2.558 107 L HA 0.359 4.698 4.340 -0.000 0.000 0.225 107 L C 1.533 178.431 176.870 0.048 0.000 1.128 107 L CA 0.956 55.790 54.840 -0.010 0.000 0.868 107 L CB -0.858 41.160 42.059 -0.068 0.000 1.006 107 L HN 0.208 nan 8.230 nan 0.000 0.454 108 Y N -0.183 120.118 120.300 0.003 0.000 2.467 108 Y HA 0.094 4.643 4.550 -0.000 0.000 0.250 108 Y C 0.756 176.659 175.900 0.005 0.000 1.155 108 Y CA -0.392 57.709 58.100 0.001 0.000 1.249 108 Y CB 0.467 38.921 38.460 -0.009 0.000 1.146 108 Y HN 0.317 nan 8.280 nan 0.000 0.524 109 D N 0.265 120.759 120.400 0.158 0.000 2.955 109 D HA -0.206 4.433 4.640 -0.000 0.000 0.226 109 D C -0.091 176.270 176.300 0.102 0.000 1.178 109 D CA 1.167 55.227 54.000 0.100 0.000 0.808 109 D CB -0.918 39.934 40.800 0.088 0.000 1.099 109 D HN 0.082 nan 8.370 nan 0.000 0.421 110 S N -0.283 115.455 115.700 0.064 0.000 2.481 110 S HA 0.283 4.753 4.470 -0.000 0.000 0.243 110 S C 1.374 175.854 174.600 -0.199 0.000 1.152 110 S CA -0.555 57.592 58.200 -0.089 0.000 1.168 110 S CB -0.035 63.072 63.200 -0.155 0.000 0.835 110 S HN 0.368 nan 8.310 nan 0.000 0.474 111 I N 1.653 122.199 120.570 -0.040 0.000 3.555 111 I HA -0.074 4.095 4.170 -0.000 0.000 0.304 111 I C 1.594 177.700 176.117 -0.019 0.000 1.246 111 I CA 0.675 61.956 61.300 -0.032 0.000 1.220 111 I CB -0.703 37.303 38.000 0.010 0.000 1.001 111 I HN 0.504 nan 8.210 nan 0.000 0.513 112 H N -2.511 116.560 119.070 0.001 0.000 2.705 112 H HA 0.206 4.761 4.556 -0.000 0.000 0.269 112 H C 1.660 176.983 175.328 -0.008 0.000 0.998 112 H CA 0.006 56.051 56.048 -0.005 0.000 1.193 112 H CB -0.486 29.271 29.762 -0.007 0.000 1.485 112 H HN 0.022 nan 8.280 nan 0.000 0.521 113 V N 1.115 120.785 119.914 -0.408 0.000 2.407 113 V HA -0.115 4.005 4.120 -0.000 0.000 0.248 113 V C 0.945 176.986 176.094 -0.088 0.000 1.055 113 V CA 1.566 63.726 62.300 -0.233 0.000 1.049 113 V CB -0.624 31.055 31.823 -0.241 0.000 0.662 113 V HN 0.517 nan 8.190 nan 0.000 0.455 114 I N -2.738 117.787 120.570 -0.075 0.000 2.947 114 I HA 0.359 4.529 4.170 -0.000 0.000 0.314 114 I C 0.145 176.247 176.117 -0.026 0.000 1.028 114 I CA -1.403 59.866 61.300 -0.053 0.000 1.077 114 I CB 0.316 38.277 38.000 -0.064 0.000 1.274 114 I HN -0.110 nan 8.210 nan 0.000 0.485 115 N N 1.808 120.493 118.700 -0.026 0.000 2.415 115 N HA 0.121 4.861 4.740 -0.000 0.000 0.250 115 N C 0.700 176.206 175.510 -0.007 0.000 1.127 115 N CA -0.105 52.939 53.050 -0.009 0.000 0.945 115 N CB 1.004 39.486 38.487 -0.009 0.000 1.196 115 N HN 0.593 nan 8.380 nan 0.000 0.499 116 V N 3.092 123.007 119.914 0.002 0.000 2.490 116 V HA -0.192 3.928 4.120 -0.000 0.000 0.250 116 V C 1.590 177.692 176.094 0.012 0.000 1.061 116 V CA 1.377 63.679 62.300 0.005 0.000 1.064 116 V CB -0.305 31.523 31.823 0.009 0.000 0.670 116 V HN 0.587 nan 8.190 nan 0.000 0.461 117 D N 0.023 120.431 120.400 0.014 0.000 2.117 117 D HA -0.115 4.525 4.640 -0.000 0.000 0.198 117 D C 2.291 178.608 176.300 0.028 0.000 0.982 117 D CA 1.129 55.140 54.000 0.019 0.000 0.828 117 D CB -0.103 40.706 40.800 0.015 0.000 0.967 117 D HN 0.389 nan 8.370 nan 0.000 0.464 118 K N 0.282 120.697 120.400 0.025 0.000 2.001 118 K HA -0.065 4.255 4.320 -0.000 0.000 0.208 118 K C 2.190 178.829 176.600 0.065 0.000 1.048 118 K CA 0.575 56.886 56.287 0.040 0.000 0.932 118 K CB -0.229 32.284 32.500 0.022 0.000 0.715 118 K HN -0.046 nan 8.250 nan 0.000 0.437 119 V N 1.371 121.305 119.914 0.034 0.000 2.317 119 V HA -0.266 3.854 4.120 -0.000 0.000 0.251 119 V C 2.266 178.421 176.094 0.100 0.000 1.065 119 V CA 1.752 64.079 62.300 0.046 0.000 1.049 119 V CB -0.432 31.393 31.823 0.003 0.000 0.651 119 V HN 0.119 nan 8.190 nan 0.000 0.450 120 V N -0.099 119.855 119.914 0.068 0.000 2.626 120 V HA -0.173 3.946 4.120 -0.000 0.000 0.252 120 V C 2.513 178.656 176.094 0.082 0.000 1.067 120 V CA 1.653 63.994 62.300 0.068 0.000 1.081 120 V CB -0.982 30.866 31.823 0.041 0.000 0.686 120 V HN 0.563 nan 8.190 nan 0.000 0.468 121 A N -0.635 122.236 122.820 0.085 0.000 1.855 121 A HA -0.193 4.127 4.320 -0.000 0.000 0.213 121 A C 2.143 179.784 177.584 0.095 0.000 1.195 121 A CA 1.549 53.629 52.037 0.072 0.000 0.610 121 A CB -0.792 18.245 19.000 0.062 0.000 0.837 121 A HN 0.553 nan 8.150 nan 0.000 0.444 122 Y N 1.023 121.325 120.300 0.003 0.000 2.151 122 Y HA -0.266 4.283 4.550 -0.000 0.000 0.284 122 Y C 2.283 178.191 175.900 0.013 0.000 1.166 122 Y CA 2.157 60.256 58.100 -0.002 0.000 1.163 122 Y CB -0.319 38.141 38.460 -0.000 0.000 0.974 122 Y HN 0.082 nan 8.280 nan 0.000 0.511 123 V N 1.480 121.493 119.914 0.166 0.000 2.261 123 V HA -0.369 3.751 4.120 -0.000 0.000 0.246 123 V C 2.391 178.576 176.094 0.151 0.000 1.047 123 V CA 2.389 64.778 62.300 0.149 0.000 1.015 123 V CB -1.077 30.846 31.823 0.167 0.000 0.642 123 V HN 0.600 nan 8.190 nan 0.000 0.446 124 Q N 1.401 121.262 119.800 0.103 0.000 2.226 124 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 124 Q C 2.092 178.035 176.000 -0.094 0.000 0.975 124 Q CA 1.842 57.672 55.803 0.045 0.000 0.866 124 Q CB -0.732 28.026 28.738 0.034 0.000 0.915 124 Q HN 0.696 nan 8.270 nan 0.000 0.440 125 S N 0.264 115.896 115.700 -0.114 0.000 2.595 125 S HA 0.030 4.500 4.470 -0.000 0.000 0.235 125 S C 1.496 175.938 174.600 -0.264 0.000 0.974 125 S CA 0.347 58.440 58.200 -0.179 0.000 0.942 125 S CB -0.156 62.936 63.200 -0.180 0.000 0.766 125 S HN 0.428 nan 8.310 nan 0.000 0.536 126 L N 0.019 121.073 121.223 -0.282 0.000 2.766 126 L HA 0.358 4.698 4.340 -0.000 0.000 0.242 126 L C 0.939 177.487 176.870 -0.537 0.000 1.136 126 L CA -0.157 54.488 54.840 -0.325 0.000 0.933 126 L CB 0.109 42.029 42.059 -0.232 0.000 1.241 126 L HN 0.361 nan 8.230 nan 0.000 0.522 127 Q N 1.496 120.837 119.800 -0.765 0.000 2.267 127 Q HA 0.234 4.574 4.340 -0.000 0.000 0.255 127 Q C -0.520 175.134 176.000 -0.577 0.000 0.923 127 Q CA -0.319 54.794 55.803 -1.151 0.000 0.925 127 Q CB 1.321 29.316 28.738 -1.238 0.000 1.195 127 Q HN -0.030 nan 8.270 nan 0.000 0.417 128 K N 1.629 121.727 120.400 -0.503 0.000 2.520 128 K HA 0.122 4.441 4.320 -0.000 0.000 0.256 128 K C 0.500 176.958 176.600 -0.237 0.000 1.033 128 K CA -0.146 55.956 56.287 -0.308 0.000 1.007 128 K CB 0.447 32.784 32.500 -0.271 0.000 1.330 128 K HN 0.581 nan 8.250 nan 0.000 0.507 129 E N 0.648 120.754 120.200 -0.156 0.000 2.427 129 E HA -0.119 4.231 4.350 -0.000 0.000 0.196 129 E C 0.287 176.846 176.600 -0.068 0.000 1.028 129 E CA 0.914 57.256 56.400 -0.097 0.000 0.864 129 E CB 0.078 29.739 29.700 -0.065 0.000 0.813 129 E HN 0.512 nan 8.360 nan 0.000 0.514 130 D N -0.768 119.576 120.400 -0.093 0.000 2.354 130 D HA 0.031 4.671 4.640 -0.000 0.000 0.209 130 D C 1.449 177.743 176.300 -0.010 0.000 1.015 130 D CA 0.838 54.827 54.000 -0.017 0.000 0.867 130 D CB 0.445 41.255 40.800 0.017 0.000 0.933 130 D HN 0.191 nan 8.370 nan 0.000 0.520 131 G N 0.347 109.068 108.800 -0.132 0.000 2.284 131 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.216 131 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.216 131 G C 0.580 175.360 174.900 -0.199 0.000 1.009 131 G CA 0.337 45.401 45.100 -0.060 0.000 0.625 131 G HN 0.796 nan 8.290 nan 0.000 0.501 132 S N -0.114 115.156 115.700 -0.717 0.000 2.611 132 S HA 0.593 5.063 4.470 -0.000 0.000 0.252 132 S C -0.255 174.120 174.600 -0.375 0.000 1.369 132 S CA 0.349 57.944 58.200 -1.007 0.000 0.975 132 S CB 0.723 62.748 63.200 -1.958 0.000 0.937 132 S HN 0.759 nan 8.310 nan 0.000 0.584 133 F N -0.120 119.673 119.950 -0.261 0.000 2.562 133 F HA 0.628 5.155 4.527 -0.000 0.000 0.319 133 F C 0.486 176.305 175.800 0.032 0.000 1.154 133 F CA -0.626 57.324 58.000 -0.084 0.000 0.931 133 F CB 1.602 40.604 39.000 0.004 0.000 1.198 133 F HN 0.942 nan 8.300 nan 0.000 0.444 134 A N 1.922 124.776 122.820 0.057 0.000 2.351 134 A HA 0.513 4.833 4.320 -0.000 0.000 0.257 134 A C 1.378 178.917 177.584 -0.075 0.000 1.087 134 A CA 0.282 52.363 52.037 0.074 0.000 0.798 134 A CB 0.213 19.192 19.000 -0.035 0.000 1.033 134 A HN 1.019 nan 8.150 nan 0.000 0.488 135 G N 0.760 109.426 108.800 -0.224 0.000 2.459 135 G HA2 0.056 4.016 3.960 -0.000 0.000 0.217 135 G HA3 0.056 4.016 3.960 -0.000 0.000 0.217 135 G C 0.376 174.797 174.900 -0.799 0.000 1.183 135 G CA 1.680 46.086 45.100 -1.158 0.000 0.776 135 G HN 0.970 nan 8.290 nan 0.000 0.552 136 D N -1.568 118.699 120.400 -0.221 0.000 3.076 136 D HA 0.193 4.833 4.640 -0.000 0.000 0.301 136 D C 1.681 177.911 176.300 -0.117 0.000 1.260 136 D CA -0.307 53.633 54.000 -0.100 0.000 1.027 136 D CB -0.306 40.645 40.800 0.251 0.000 1.370 136 D HN 0.213 nan 8.370 nan 0.000 0.602 137 I N -3.084 117.374 120.570 -0.187 0.000 2.614 137 I HA 0.072 4.242 4.170 -0.000 0.000 0.258 137 I C 0.654 176.548 176.117 -0.371 0.000 1.189 137 I CA 0.518 61.597 61.300 -0.367 0.000 1.462 137 I CB -0.545 37.133 38.000 -0.537 0.000 1.092 137 I HN 0.164 nan 8.210 nan 0.000 0.442 138 W N 3.010 124.328 121.300 0.029 0.000 3.466 138 W HA 0.453 5.113 4.660 -0.000 0.000 0.323 138 W C 1.376 177.921 176.519 0.044 0.000 1.264 138 W CA -0.049 57.322 57.345 0.043 0.000 1.750 138 W CB -0.713 28.790 29.460 0.071 0.000 1.040 138 W HN 0.241 nan 8.180 nan 0.000 0.742 139 G N 2.607 111.488 108.800 0.135 0.000 2.172 139 G HA2 -0.335 3.624 3.960 -0.000 0.000 0.244 139 G HA3 -0.335 3.624 3.960 -0.000 0.000 0.244 139 G C -0.109 174.890 174.900 0.166 0.000 0.743 139 G CA -0.108 45.052 45.100 0.100 0.000 1.146 139 G HN 0.471 nan 8.290 nan 0.000 0.327 140 E N 2.144 122.473 120.200 0.215 0.000 2.683 140 E HA 0.288 4.637 4.350 -0.000 0.000 0.224 140 E C 0.879 177.709 176.600 0.383 0.000 1.046 140 E CA -0.853 55.732 56.400 0.310 0.000 0.811 140 E CB 0.234 30.193 29.700 0.431 0.000 1.296 140 E HN 0.508 nan 8.360 nan 0.000 0.421 141 I N 3.038 123.751 120.570 0.238 0.000 2.741 141 I HA -0.046 4.124 4.170 -0.000 0.000 0.288 141 I C 0.129 176.381 176.117 0.226 0.000 1.192 141 I CA 1.029 62.455 61.300 0.211 0.000 1.426 141 I CB 0.225 38.293 38.000 0.114 0.000 1.367 141 I HN 0.397 nan 8.210 nan 0.000 0.563 142 D N 4.092 124.611 120.400 0.198 0.000 2.931 142 D HA 0.052 4.692 4.640 -0.000 0.000 0.215 142 D C 0.787 177.050 176.300 -0.061 0.000 1.297 142 D CA -0.390 53.558 54.000 -0.085 0.000 0.892 142 D CB 1.622 42.026 40.800 -0.660 0.000 1.642 142 D HN 0.607 nan 8.370 nan 0.000 0.560 143 T N 1.104 115.663 114.554 0.008 0.000 2.946 143 T HA -0.176 4.174 4.350 -0.000 0.000 0.271 143 T C 1.703 176.340 174.700 -0.106 0.000 1.104 143 T CA 0.949 63.041 62.100 -0.014 0.000 1.114 143 T CB 0.042 68.850 68.868 -0.100 0.000 0.867 143 T HN 0.381 nan 8.240 nan 0.000 0.513 144 R N 0.064 120.418 120.500 -0.245 0.000 2.152 144 R HA 0.064 4.404 4.340 -0.000 0.000 0.232 144 R C 1.633 177.915 176.300 -0.029 0.000 1.117 144 R CA 1.406 57.355 56.100 -0.252 0.000 0.981 144 R CB -0.346 29.663 30.300 -0.484 0.000 0.870 144 R HN 0.617 nan 8.270 nan 0.000 0.451 145 F N -1.776 118.245 119.950 0.118 0.000 2.698 145 F HA 0.128 4.654 4.527 -0.000 0.000 0.295 145 F C 2.193 177.990 175.800 -0.006 0.000 1.124 145 F CA -0.351 57.705 58.000 0.092 0.000 1.426 145 F CB 0.323 39.394 39.000 0.119 0.000 1.120 145 F HN -0.039 nan 8.300 nan 0.000 0.583 146 S N 0.228 116.003 115.700 0.125 0.000 2.481 146 S HA -0.113 4.357 4.470 -0.000 0.000 0.231 146 S C 1.594 176.180 174.600 -0.024 0.000 0.996 146 S CA 0.699 58.849 58.200 -0.083 0.000 0.942 146 S CB -0.292 62.793 63.200 -0.191 0.000 0.768 146 S HN 0.392 nan 8.310 nan 0.000 0.520 147 F N 1.205 121.118 119.950 -0.061 0.000 2.147 147 F HA -0.027 4.500 4.527 -0.000 0.000 0.291 147 F C 2.362 178.145 175.800 -0.028 0.000 1.093 147 F CA 0.705 58.689 58.000 -0.027 0.000 1.263 147 F CB -0.788 38.147 39.000 -0.109 0.000 1.036 147 F HN 0.151 nan 8.300 nan 0.000 0.481 148 C N 1.070 120.426 119.300 0.094 0.000 2.403 148 C HA -0.204 4.256 4.460 -0.000 0.000 0.277 148 C C 3.101 178.002 174.990 -0.148 0.000 1.248 148 C CA 1.222 60.248 59.018 0.013 0.000 1.762 148 C CB -1.919 25.924 27.740 0.172 0.000 2.014 148 C HN 0.652 nan 8.230 nan 0.000 0.486 149 A N -0.076 122.601 122.820 -0.238 0.000 1.835 149 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 149 A C 2.353 179.755 177.584 -0.303 0.000 1.199 149 A CA 2.070 53.891 52.037 -0.359 0.000 0.615 149 A CB -1.088 17.305 19.000 -1.012 0.000 0.838 149 A HN 0.313 nan 8.150 nan 0.000 0.444 150 V N -0.125 119.586 119.914 -0.338 0.000 2.392 150 V HA -0.270 3.850 4.120 -0.000 0.000 0.249 150 V C 2.983 178.911 176.094 -0.276 0.000 1.059 150 V CA 2.130 64.263 62.300 -0.279 0.000 1.051 150 V CB -0.907 30.743 31.823 -0.288 0.000 0.658 150 V HN 0.639 nan 8.190 nan 0.000 0.455 151 A N -1.360 121.206 122.820 -0.424 0.000 1.929 151 A HA -0.165 4.154 4.320 -0.000 0.000 0.216 151 A C 2.361 179.940 177.584 -0.010 0.000 1.176 151 A CA 2.199 54.064 52.037 -0.286 0.000 0.628 151 A CB -0.709 17.879 19.000 -0.687 0.000 0.816 151 A HN 0.499 nan 8.150 nan 0.000 0.444 152 T N 0.498 115.002 114.554 -0.084 0.000 2.732 152 T HA -0.033 4.316 4.350 -0.000 0.000 0.261 152 T C 1.850 176.535 174.700 -0.024 0.000 1.040 152 T CA 1.343 63.424 62.100 -0.032 0.000 1.145 152 T CB -0.370 68.479 68.868 -0.032 0.000 0.866 152 T HN 0.351 nan 8.240 nan 0.000 0.427 153 L N 0.921 122.120 121.223 -0.041 0.000 2.012 153 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 153 L C 3.109 179.965 176.870 -0.023 0.000 1.073 153 L CA 1.420 56.244 54.840 -0.026 0.000 0.748 153 L CB -0.864 41.175 42.059 -0.032 0.000 0.891 153 L HN 0.250 nan 8.230 nan 0.000 0.431 154 A N 0.322 123.135 122.820 -0.012 0.000 1.892 154 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 154 A C 2.085 179.640 177.584 -0.049 0.000 1.188 154 A CA 1.608 53.651 52.037 0.009 0.000 0.631 154 A CB -0.921 18.164 19.000 0.141 0.000 0.822 154 A HN 0.412 nan 8.150 nan 0.000 0.447 155 L N -1.105 120.081 121.223 -0.061 0.000 2.749 155 L HA -0.001 4.339 4.340 -0.000 0.000 0.245 155 L C 0.749 177.574 176.870 -0.075 0.000 1.156 155 L CA 0.084 54.845 54.840 -0.131 0.000 0.890 155 L CB -0.016 41.974 42.059 -0.115 0.000 1.036 155 L HN 0.270 nan 8.230 nan 0.000 0.441 156 L N -1.458 119.736 121.223 -0.048 0.000 3.386 156 L HA 0.327 4.666 4.340 -0.000 0.000 0.307 156 L C 1.458 178.313 176.870 -0.024 0.000 1.235 156 L CA 0.377 55.199 54.840 -0.030 0.000 1.056 156 L CB 0.319 42.368 42.059 -0.016 0.000 1.453 156 L HN 0.116 nan 8.230 nan 0.000 0.615 157 G N 0.555 109.336 108.800 -0.031 0.000 2.212 157 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.267 157 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.267 157 G C 1.100 175.992 174.900 -0.014 0.000 1.002 157 G CA 0.960 46.046 45.100 -0.024 0.000 0.729 157 G HN 0.260 nan 8.290 nan 0.000 0.517 158 K N -0.677 119.716 120.400 -0.011 0.000 2.437 158 K HA 0.463 4.783 4.320 -0.000 0.000 0.205 158 K C 1.826 178.425 176.600 -0.001 0.000 1.026 158 K CA -0.280 56.006 56.287 -0.002 0.000 1.153 158 K CB 0.029 32.532 32.500 0.006 0.000 0.863 158 K HN 0.290 nan 8.250 nan 0.000 0.502 159 L N 0.997 122.212 121.223 -0.013 0.000 2.661 159 L HA -0.161 4.179 4.340 -0.000 0.000 0.236 159 L C 0.584 177.452 176.870 -0.003 0.000 1.176 159 L CA 1.681 56.509 54.840 -0.021 0.000 0.836 159 L CB -0.113 41.920 42.059 -0.044 0.000 0.960 159 L HN 0.231 nan 8.230 nan 0.000 0.455 160 D N -0.937 119.467 120.400 0.006 0.000 2.333 160 D HA 0.041 4.681 4.640 -0.000 0.000 0.208 160 D C 2.115 178.432 176.300 0.028 0.000 0.984 160 D CA 0.884 54.893 54.000 0.015 0.000 0.873 160 D CB 0.286 41.091 40.800 0.009 0.000 0.935 160 D HN 0.472 nan 8.370 nan 0.000 0.521 161 A N 1.632 124.471 122.820 0.033 0.000 2.024 161 A HA -0.087 4.232 4.320 -0.000 0.000 0.220 161 A C 1.570 179.192 177.584 0.063 0.000 1.164 161 A CA 0.756 52.818 52.037 0.043 0.000 0.643 161 A CB -0.565 18.463 19.000 0.047 0.000 0.806 161 A HN 0.412 nan 8.150 nan 0.000 0.451 162 I N -4.965 115.661 120.570 0.094 0.000 3.501 162 I HA 0.405 4.575 4.170 -0.000 0.000 0.297 162 I C 0.101 176.284 176.117 0.110 0.000 1.199 162 I CA -1.067 60.319 61.300 0.143 0.000 0.987 162 I CB 0.734 38.923 38.000 0.314 0.000 1.365 162 I HN -0.051 nan 8.210 nan 0.000 0.574 163 N N 1.694 120.467 118.700 0.122 0.000 3.188 163 N HA 0.168 4.908 4.740 -0.000 0.000 0.279 163 N C 0.804 176.398 175.510 0.141 0.000 1.213 163 N CA -0.146 52.961 53.050 0.094 0.000 1.138 163 N CB 0.376 38.896 38.487 0.054 0.000 1.417 163 N HN 0.615 nan 8.380 nan 0.000 0.526 164 V N 1.041 121.028 119.914 0.122 0.000 2.370 164 V HA -0.252 3.867 4.120 -0.000 0.000 0.252 164 V C 2.293 178.470 176.094 0.138 0.000 1.068 164 V CA 1.846 64.219 62.300 0.121 0.000 1.061 164 V CB -0.447 31.400 31.823 0.040 0.000 0.656 164 V HN 0.624 nan 8.190 nan 0.000 0.455 165 E N 0.084 120.347 120.200 0.106 0.000 2.077 165 E HA -0.295 4.055 4.350 -0.000 0.000 0.193 165 E C 2.220 178.902 176.600 0.136 0.000 0.989 165 E CA 1.524 57.988 56.400 0.106 0.000 0.800 165 E CB 0.012 29.758 29.700 0.076 0.000 0.746 165 E HN 0.443 nan 8.360 nan 0.000 0.452 166 K N 0.456 120.936 120.400 0.133 0.000 2.062 166 K HA 0.029 4.349 4.320 -0.000 0.000 0.205 166 K C 1.765 178.490 176.600 0.208 0.000 1.051 166 K CA 1.224 57.594 56.287 0.137 0.000 0.941 166 K CB -0.426 32.125 32.500 0.085 0.000 0.719 166 K HN 0.164 nan 8.250 nan 0.000 0.440 167 A N 0.545 123.531 122.820 0.276 0.000 1.978 167 A HA -0.135 4.184 4.320 -0.000 0.000 0.220 167 A C 2.179 180.019 177.584 0.427 0.000 1.170 167 A CA 1.628 53.907 52.037 0.403 0.000 0.636 167 A CB -0.674 18.676 19.000 0.583 0.000 0.810 167 A HN 0.330 nan 8.150 nan 0.000 0.448 168 I N -0.984 119.852 120.570 0.443 0.000 2.286 168 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 168 I C 2.513 178.770 176.117 0.233 0.000 1.104 168 I CA 1.562 63.113 61.300 0.418 0.000 1.397 168 I CB -0.273 37.903 38.000 0.292 0.000 1.072 168 I HN 0.497 nan 8.210 nan 0.000 0.417 169 E N 0.840 121.160 120.200 0.199 0.000 2.118 169 E HA -0.274 4.075 4.350 -0.000 0.000 0.195 169 E C 2.129 178.816 176.600 0.144 0.000 0.992 169 E CA 1.330 57.818 56.400 0.145 0.000 0.804 169 E CB -0.054 29.726 29.700 0.133 0.000 0.741 169 E HN 0.401 nan 8.360 nan 0.000 0.458 170 F N 0.711 120.684 119.950 0.039 0.000 2.039 170 F HA -0.186 4.340 4.527 -0.000 0.000 0.294 170 F C 2.129 177.916 175.800 -0.023 0.000 1.130 170 F CA 1.354 59.358 58.000 0.007 0.000 1.189 170 F CB -0.670 38.334 39.000 0.006 0.000 0.983 170 F HN -0.152 nan 8.300 nan 0.000 0.471 171 V N 1.249 121.110 119.914 -0.088 0.000 2.317 171 V HA -0.347 3.773 4.120 -0.000 0.000 0.251 171 V C 2.510 178.565 176.094 -0.066 0.000 1.065 171 V CA 2.135 64.281 62.300 -0.256 0.000 1.049 171 V CB -0.842 30.668 31.823 -0.522 0.000 0.651 171 V HN 0.423 nan 8.190 nan 0.000 0.450 172 L N 0.608 121.841 121.223 0.017 0.000 2.291 172 L HA -0.074 4.266 4.340 -0.000 0.000 0.214 172 L C 2.422 179.277 176.870 -0.024 0.000 1.120 172 L CA 1.476 56.367 54.840 0.085 0.000 0.799 172 L CB -0.555 41.546 42.059 0.070 0.000 0.925 172 L HN 0.565 nan 8.230 nan 0.000 0.446 173 S N -2.121 113.509 115.700 -0.117 0.000 2.562 173 S HA -0.065 4.405 4.470 -0.000 0.000 0.221 173 S C 1.361 175.824 174.600 -0.228 0.000 0.975 173 S CA -0.052 58.053 58.200 -0.159 0.000 0.918 173 S CB -0.572 62.535 63.200 -0.156 0.000 0.772 173 S HN 0.400 nan 8.310 nan 0.000 0.531 174 C N 1.780 120.938 119.300 -0.237 0.000 2.525 174 C HA 0.500 4.960 4.460 -0.000 0.000 0.313 174 C C 0.499 175.344 174.990 -0.242 0.000 1.311 174 C CA -0.713 58.181 59.018 -0.208 0.000 1.725 174 C CB -2.059 25.566 27.740 -0.193 0.000 1.926 174 C HN 0.657 nan 8.230 nan 0.000 0.595 175 M N 2.449 121.820 119.600 -0.381 0.000 2.144 175 M HA 0.312 4.792 4.480 -0.000 0.000 0.356 175 M C -0.554 175.475 176.300 -0.452 0.000 1.217 175 M CA 0.318 55.168 55.300 -0.751 0.000 1.087 175 M CB 0.376 32.577 32.600 -0.665 0.000 1.609 175 M HN 0.300 nan 8.290 nan 0.000 0.467 176 N N 3.495 121.901 118.700 -0.490 0.000 2.476 176 N HA 0.243 4.982 4.740 -0.000 0.000 0.276 176 N C 0.426 175.788 175.510 -0.246 0.000 1.204 176 N CA -0.408 52.491 53.050 -0.252 0.000 0.974 176 N CB 0.489 38.846 38.487 -0.216 0.000 1.204 176 N HN 0.768 nan 8.380 nan 0.000 0.543 177 F N 0.148 119.991 119.950 -0.177 0.000 2.346 177 F HA -0.133 4.394 4.527 -0.000 0.000 0.301 177 F C 0.941 176.683 175.800 -0.097 0.000 1.070 177 F CA 0.870 58.802 58.000 -0.113 0.000 1.407 177 F CB -0.300 38.661 39.000 -0.066 0.000 1.072 177 F HN 0.331 nan 8.300 nan 0.000 0.543 178 D N -0.937 118.771 120.400 -1.154 0.000 2.368 178 D HA 0.255 4.895 4.640 -0.000 0.000 0.218 178 D C 1.818 177.773 176.300 -0.575 0.000 1.112 178 D CA 0.367 53.820 54.000 -0.911 0.000 0.834 178 D CB 0.110 40.206 40.800 -1.173 0.000 0.953 178 D HN 0.447 nan 8.370 nan 0.000 0.505 179 G N -0.553 107.949 108.800 -0.496 0.000 2.268 179 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.240 179 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.240 179 G C 0.730 175.300 174.900 -0.550 0.000 1.010 179 G CA 0.093 44.955 45.100 -0.397 0.000 0.618 179 G HN 0.799 nan 8.290 nan 0.000 0.516 180 G N -0.668 107.686 108.800 -0.744 0.000 2.525 180 G HA2 0.654 4.613 3.960 -0.000 0.000 0.287 180 G HA3 0.654 4.613 3.960 -0.000 0.000 0.287 180 G C -0.573 173.848 174.900 -0.799 0.000 1.350 180 G CA -0.592 44.094 45.100 -0.690 0.000 1.039 180 G HN 0.457 nan 8.290 nan 0.000 0.513 181 F N -1.747 117.974 119.950 -0.383 0.000 2.599 181 F HA 0.664 5.191 4.527 -0.000 0.000 0.311 181 F C 0.699 176.356 175.800 -0.239 0.000 1.076 181 F CA -0.471 57.361 58.000 -0.281 0.000 0.937 181 F CB 2.169 41.018 39.000 -0.252 0.000 1.282 181 F HN 0.728 nan 8.300 nan 0.000 0.460 182 G N -0.343 108.443 108.800 -0.023 0.000 3.016 182 G HA2 0.392 4.352 3.960 -0.000 0.000 0.270 182 G HA3 0.392 4.352 3.960 -0.000 0.000 0.270 182 G C 0.394 175.276 174.900 -0.030 0.000 1.352 182 G CA -0.610 44.472 45.100 -0.030 0.000 1.060 182 G HN 0.836 nan 8.290 nan 0.000 0.538 183 C N -0.468 118.818 119.300 -0.023 0.000 2.398 183 C HA 0.106 4.566 4.460 -0.000 0.000 0.276 183 C C 1.353 176.340 174.990 -0.006 0.000 1.222 183 C CA 1.119 60.120 59.018 -0.028 0.000 1.746 183 C CB -1.062 26.670 27.740 -0.013 0.000 2.039 183 C HN 0.753 nan 8.230 nan 0.000 0.470 184 R N -0.657 119.838 120.500 -0.009 0.000 2.752 184 R HA 0.353 4.693 4.340 -0.000 0.000 0.271 184 R C -3.491 172.758 176.300 -0.085 0.000 1.026 184 R CA -1.560 54.539 56.100 -0.002 0.000 0.901 184 R CB 0.002 30.381 30.300 0.132 0.000 1.243 184 R HN -0.170 nan 8.270 nan 0.000 0.463 185 P HA -0.053 nan 4.420 nan 0.000 0.257 185 P C 0.562 177.823 177.300 -0.065 0.000 1.153 185 P CA 2.498 65.515 63.100 -0.139 0.000 0.762 185 P CB 0.198 31.838 31.700 -0.100 0.000 0.743 186 G N 1.947 110.703 108.800 -0.072 0.000 2.258 186 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.233 186 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.233 186 G C 0.681 175.560 174.900 -0.035 0.000 1.006 186 G CA 0.053 45.127 45.100 -0.044 0.000 0.620 186 G HN 0.595 nan 8.290 nan 0.000 0.511 187 S N 0.652 116.329 115.700 -0.039 0.000 2.572 187 S HA 0.366 4.836 4.470 -0.000 0.000 0.267 187 S C 0.467 175.049 174.600 -0.030 0.000 1.361 187 S CA 0.192 58.375 58.200 -0.028 0.000 1.009 187 S CB 1.146 64.330 63.200 -0.027 0.000 0.888 187 S HN 0.552 nan 8.310 nan 0.000 0.553 188 E N 0.928 121.120 120.200 -0.014 0.000 2.354 188 E HA 0.130 4.480 4.350 -0.000 0.000 0.269 188 E C -0.702 175.879 176.600 -0.031 0.000 1.036 188 E CA -0.323 56.077 56.400 0.001 0.000 0.876 188 E CB 0.559 30.269 29.700 0.016 0.000 1.009 188 E HN 0.469 nan 8.360 nan 0.000 0.416 189 S N 2.927 118.568 115.700 -0.099 0.000 2.515 189 S HA 0.018 4.488 4.470 -0.000 0.000 0.285 189 S C -0.447 174.111 174.600 -0.071 0.000 1.265 189 S CA 0.047 58.086 58.200 -0.269 0.000 1.079 189 S CB 0.105 62.894 63.200 -0.686 0.000 0.877 189 S HN 0.431 nan 8.310 nan 0.000 0.493 190 H N 1.164 120.124 119.070 -0.182 0.000 2.768 190 H HA 0.633 5.189 4.556 -0.000 0.000 0.371 190 H C 0.464 175.746 175.328 -0.076 0.000 1.151 190 H CA -0.278 55.737 56.048 -0.054 0.000 1.165 190 H CB 0.946 30.662 29.762 -0.076 0.000 1.722 190 H HN 0.449 nan 8.280 nan 0.000 0.543 191 A N 3.012 125.721 122.820 -0.185 0.000 1.883 191 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 191 A C 2.265 179.550 177.584 -0.499 0.000 1.186 191 A CA 1.871 53.765 52.037 -0.239 0.000 0.624 191 A CB -1.333 17.568 19.000 -0.164 0.000 0.822 191 A HN 0.855 nan 8.150 nan 0.000 0.444 192 G N -1.560 106.616 108.800 -1.039 0.000 2.448 192 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.219 192 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.219 192 G C 1.488 175.970 174.900 -0.696 0.000 1.127 192 G CA 0.869 45.297 45.100 -1.121 0.000 0.766 192 G HN 0.505 nan 8.290 nan 0.000 0.552 193 Q N -0.235 119.245 119.800 -0.534 0.000 2.331 193 Q HA 0.197 4.537 4.340 -0.000 0.000 0.203 193 Q C 2.555 178.401 176.000 -0.258 0.000 0.944 193 Q CA 0.207 55.831 55.803 -0.298 0.000 0.892 193 Q CB 0.170 28.826 28.738 -0.137 0.000 0.983 193 Q HN 0.557 nan 8.270 nan 0.000 0.482 194 I N -0.030 120.402 120.570 -0.229 0.000 2.353 194 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 194 I C 2.258 178.250 176.117 -0.208 0.000 1.119 194 I CA 0.823 62.031 61.300 -0.153 0.000 1.417 194 I CB -0.282 37.659 38.000 -0.098 0.000 1.078 194 I HN 0.094 nan 8.210 nan 0.000 0.421 195 Y N 1.568 121.671 120.300 -0.328 0.000 2.114 195 Y HA -0.317 4.233 4.550 -0.000 0.000 0.284 195 Y C 2.682 178.323 175.900 -0.431 0.000 1.143 195 Y CA 1.345 59.250 58.100 -0.324 0.000 1.135 195 Y CB -0.840 37.462 38.460 -0.264 0.000 0.980 195 Y HN 0.178 nan 8.280 nan 0.000 0.499 196 C N -0.537 118.298 119.300 -0.776 0.000 2.413 196 C HA -0.216 4.244 4.460 -0.000 0.000 0.277 196 C C 3.001 177.747 174.990 -0.407 0.000 1.265 196 C CA 1.224 59.717 59.018 -0.874 0.000 1.752 196 C CB -1.793 25.662 27.740 -0.474 0.000 1.998 196 C HN 0.768 nan 8.230 nan 0.000 0.489 197 C N 0.970 119.981 119.300 -0.481 0.000 2.464 197 C HA -0.032 4.428 4.460 -0.000 0.000 0.278 197 C C 2.868 177.559 174.990 -0.499 0.000 1.375 197 C CA 1.640 60.290 59.018 -0.614 0.000 1.761 197 C CB -1.568 25.391 27.740 -1.303 0.000 1.944 197 C HN 0.827 nan 8.230 nan 0.000 0.509 198 T N -1.560 112.740 114.554 -0.423 0.000 3.014 198 T HA 0.070 4.420 4.350 -0.000 0.000 0.263 198 T C 1.942 176.557 174.700 -0.141 0.000 1.078 198 T CA 1.470 63.426 62.100 -0.240 0.000 1.135 198 T CB -0.476 68.299 68.868 -0.156 0.000 0.895 198 T HN 0.450 nan 8.240 nan 0.000 0.480 199 G N 0.666 109.344 108.800 -0.204 0.000 2.394 199 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.215 199 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.215 199 G C 1.232 176.198 174.900 0.110 0.000 1.165 199 G CA 0.563 45.638 45.100 -0.042 0.000 0.784 199 G HN 0.493 nan 8.290 nan 0.000 0.535 200 F N 0.709 120.666 119.950 0.013 0.000 2.206 200 F HA 0.127 4.654 4.527 -0.000 0.000 0.298 200 F C 2.091 177.824 175.800 -0.112 0.000 1.090 200 F CA 0.556 58.506 58.000 -0.082 0.000 1.323 200 F CB -0.080 38.883 39.000 -0.062 0.000 1.028 200 F HN 0.014 nan 8.300 nan 0.000 0.492 201 L N 0.433 121.724 121.223 0.113 0.000 2.201 201 L HA 0.020 4.360 4.340 -0.000 0.000 0.212 201 L C 2.552 179.372 176.870 -0.082 0.000 1.105 201 L CA 1.584 56.431 54.840 0.012 0.000 0.775 201 L CB -1.740 40.314 42.059 -0.008 0.000 0.913 201 L HN 0.296 nan 8.230 nan 0.000 0.440 202 A N -0.652 122.122 122.820 -0.077 0.000 1.874 202 A HA -0.073 4.246 4.320 -0.000 0.000 0.214 202 A C 2.255 179.792 177.584 -0.078 0.000 1.189 202 A CA 1.108 53.115 52.037 -0.050 0.000 0.615 202 A CB -0.530 18.458 19.000 -0.020 0.000 0.830 202 A HN 0.303 nan 8.150 nan 0.000 0.443 203 I N 0.683 121.167 120.570 -0.144 0.000 2.335 203 I HA -0.208 3.962 4.170 -0.000 0.000 0.251 203 I C 2.142 178.133 176.117 -0.209 0.000 1.129 203 I CA 1.783 62.990 61.300 -0.156 0.000 1.402 203 I CB -0.301 37.545 38.000 -0.257 0.000 1.069 203 I HN 0.512 nan 8.210 nan 0.000 0.424 204 T N -3.335 111.017 114.554 -0.336 0.000 3.206 204 T HA 0.203 4.553 4.350 -0.000 0.000 0.253 204 T C 0.758 175.379 174.700 -0.132 0.000 1.042 204 T CA 0.175 62.091 62.100 -0.306 0.000 0.931 204 T CB 0.096 68.627 68.868 -0.561 0.000 1.029 204 T HN 0.213 nan 8.240 nan 0.000 0.564 205 S N 1.447 117.104 115.700 -0.073 0.000 3.587 205 S HA -0.152 4.318 4.470 -0.000 0.000 0.337 205 S C 0.792 175.449 174.600 0.096 0.000 1.119 205 S CA 0.725 58.936 58.200 0.018 0.000 0.976 205 S CB -1.379 61.839 63.200 0.028 0.000 0.922 205 S HN 0.641 nan 8.310 nan 0.000 0.503 206 Q N -0.522 119.288 119.800 0.016 0.000 2.198 206 Q HA 0.370 4.710 4.340 -0.000 0.000 0.209 206 Q C 1.690 177.589 176.000 -0.169 0.000 0.848 206 Q CA -0.109 55.651 55.803 -0.071 0.000 0.974 206 Q CB -0.108 28.594 28.738 -0.059 0.000 1.115 206 Q HN 0.622 nan 8.270 nan 0.000 0.494 207 L N 0.352 121.561 121.223 -0.023 0.000 2.189 207 L HA -0.233 4.107 4.340 -0.000 0.000 0.214 207 L C 2.013 178.873 176.870 -0.017 0.000 1.097 207 L CA 1.640 56.472 54.840 -0.014 0.000 0.764 207 L CB -0.721 41.353 42.059 0.026 0.000 0.900 207 L HN 0.446 nan 8.230 nan 0.000 0.436 208 H N -1.701 117.385 119.070 0.027 0.000 2.560 208 H HA -0.099 4.457 4.556 -0.000 0.000 0.283 208 H C 1.902 177.253 175.328 0.039 0.000 1.028 208 H CA 0.566 56.631 56.048 0.028 0.000 1.221 208 H CB -0.219 29.556 29.762 0.022 0.000 1.363 208 H HN 0.406 nan 8.280 nan 0.000 0.594 209 Q N 0.855 120.456 119.800 -0.332 0.000 2.204 209 Q HA 0.107 4.447 4.340 -0.000 0.000 0.198 209 Q C 0.701 176.685 176.000 -0.026 0.000 0.946 209 Q CA 0.326 56.023 55.803 -0.176 0.000 0.859 209 Q CB 0.300 28.925 28.738 -0.188 0.000 0.946 209 Q HN 0.360 nan 8.270 nan 0.000 0.474 210 V N 3.712 123.633 119.914 0.011 0.000 2.788 210 V HA -0.066 4.054 4.120 -0.000 0.000 0.307 210 V C 0.654 176.773 176.094 0.042 0.000 1.069 210 V CA 0.015 62.358 62.300 0.072 0.000 1.173 210 V CB 0.269 32.141 31.823 0.082 0.000 0.925 210 V HN 0.265 nan 8.190 nan 0.000 0.492 211 N N 2.979 121.700 118.700 0.035 0.000 2.678 211 N HA 0.142 4.882 4.740 -0.000 0.000 0.231 211 N C 1.022 176.571 175.510 0.065 0.000 1.038 211 N CA 0.177 53.251 53.050 0.039 0.000 0.932 211 N CB 1.203 39.703 38.487 0.022 0.000 1.176 211 N HN 0.659 nan 8.380 nan 0.000 0.511 212 S N 2.513 118.248 115.700 0.058 0.000 2.368 212 S HA -0.168 4.302 4.470 -0.000 0.000 0.226 212 S C 0.900 175.571 174.600 0.118 0.000 1.044 212 S CA 1.363 59.590 58.200 0.045 0.000 1.062 212 S CB -0.005 63.186 63.200 -0.015 0.000 0.931 212 S HN 0.611 nan 8.310 nan 0.000 0.440 213 D N 0.996 121.503 120.400 0.179 0.000 2.104 213 D HA -0.070 4.570 4.640 -0.000 0.000 0.194 213 D C 1.920 178.478 176.300 0.429 0.000 0.994 213 D CA 0.681 54.915 54.000 0.390 0.000 0.830 213 D CB -0.505 40.468 40.800 0.289 0.000 0.959 213 D HN 0.261 nan 8.370 nan 0.000 0.452 214 L N 0.043 121.429 121.223 0.273 0.000 1.948 214 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 214 L C 2.337 179.394 176.870 0.311 0.000 1.074 214 L CA 0.956 55.967 54.840 0.284 0.000 0.753 214 L CB -0.316 41.828 42.059 0.141 0.000 0.888 214 L HN 0.057 nan 8.230 nan 0.000 0.432 215 L N 0.223 121.545 121.223 0.166 0.000 2.127 215 L HA -0.123 4.217 4.340 -0.000 0.000 0.211 215 L C 2.183 179.209 176.870 0.260 0.000 1.089 215 L CA 2.088 56.998 54.840 0.117 0.000 0.757 215 L CB -1.102 40.978 42.059 0.034 0.000 0.899 215 L HN 0.302 nan 8.230 nan 0.000 0.434 216 G N -1.359 107.649 108.800 0.348 0.000 2.408 216 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.217 216 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.217 216 G C 1.264 176.561 174.900 0.661 0.000 1.150 216 G CA 0.674 46.060 45.100 0.477 0.000 0.776 216 G HN 0.630 nan 8.290 nan 0.000 0.542 217 W N 0.477 122.004 121.300 0.380 0.000 2.380 217 W HA -0.005 4.654 4.660 -0.000 0.000 0.317 217 W C 2.286 178.883 176.519 0.129 0.000 1.196 217 W CA 0.987 58.397 57.345 0.108 0.000 1.307 217 W CB -0.993 28.469 29.460 0.004 0.000 1.157 217 W HN 0.207 nan 8.180 nan 0.000 0.483 218 W N 0.735 121.839 121.300 -0.327 0.000 2.325 218 W HA -0.284 4.375 4.660 -0.000 0.000 0.299 218 W C 2.048 178.372 176.519 -0.324 0.000 1.215 218 W CA 2.151 59.155 57.345 -0.569 0.000 1.244 218 W CB -0.634 28.593 29.460 -0.390 0.000 1.140 218 W HN -0.106 nan 8.180 nan 0.000 0.523 219 L N 0.800 122.196 121.223 0.288 0.000 2.093 219 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 219 L C 2.706 179.586 176.870 0.016 0.000 1.085 219 L CA 2.087 57.054 54.840 0.213 0.000 0.755 219 L CB -1.613 40.596 42.059 0.251 0.000 0.904 219 L HN 0.420 nan 8.230 nan 0.000 0.435 220 C N -2.625 116.705 119.300 0.051 0.000 2.464 220 C HA 0.046 4.506 4.460 -0.000 0.000 0.278 220 C C 2.165 177.091 174.990 -0.107 0.000 1.375 220 C CA -0.371 58.662 59.018 0.024 0.000 1.761 220 C CB -0.789 27.025 27.740 0.123 0.000 1.944 220 C HN 0.417 nan 8.230 nan 0.000 0.509 221 E N 1.295 121.349 120.200 -0.245 0.000 2.333 221 E HA -0.088 4.261 4.350 -0.000 0.000 0.198 221 E C 2.145 178.523 176.600 -0.371 0.000 1.007 221 E CA 0.546 56.742 56.400 -0.340 0.000 0.845 221 E CB -0.421 28.927 29.700 -0.585 0.000 0.766 221 E HN 0.635 nan 8.360 nan 0.000 0.507 222 R N 0.558 120.829 120.500 -0.382 0.000 2.241 222 R HA -0.053 4.287 4.340 -0.000 0.000 0.224 222 R C 1.160 177.325 176.300 -0.225 0.000 1.101 222 R CA 0.268 56.157 56.100 -0.353 0.000 0.995 222 R CB -0.508 29.619 30.300 -0.289 0.000 0.870 222 R HN 0.319 nan 8.270 nan 0.000 0.463 223 Q N 1.171 120.868 119.800 -0.172 0.000 2.295 223 Q HA 0.225 4.565 4.340 -0.000 0.000 0.259 223 Q C -0.527 175.388 176.000 -0.142 0.000 0.976 223 Q CA -0.123 55.597 55.803 -0.139 0.000 0.923 223 Q CB 0.612 29.299 28.738 -0.085 0.000 1.185 223 Q HN 0.086 nan 8.270 nan 0.000 0.410 224 L N 5.109 126.236 121.223 -0.160 0.000 2.448 224 L HA 0.322 4.661 4.340 -0.000 0.000 0.258 224 L C -1.580 175.228 176.870 -0.103 0.000 1.104 224 L CA -2.227 52.532 54.840 -0.135 0.000 0.800 224 L CB 0.267 42.237 42.059 -0.148 0.000 1.241 224 L HN 0.589 nan 8.230 nan 0.000 0.472 225 P HA -0.144 nan 4.420 nan 0.000 0.221 225 P C 1.343 178.624 177.300 -0.030 0.000 1.145 225 P CA 1.071 64.145 63.100 -0.043 0.000 0.795 225 P CB 0.160 31.841 31.700 -0.032 0.000 0.775 226 S N -2.429 113.243 115.700 -0.047 0.000 2.561 226 S HA 0.173 4.643 4.470 -0.000 0.000 0.225 226 S C 1.776 176.381 174.600 0.007 0.000 0.977 226 S CA 0.829 59.027 58.200 -0.002 0.000 0.926 226 S CB -0.944 62.263 63.200 0.013 0.000 0.769 226 S HN 0.288 nan 8.310 nan 0.000 0.533 227 G N 0.500 109.262 108.800 -0.064 0.000 2.308 227 G HA2 -0.120 3.839 3.960 -0.000 0.000 0.221 227 G HA3 -0.120 3.839 3.960 -0.000 0.000 0.221 227 G C 0.538 175.341 174.900 -0.160 0.000 1.032 227 G CA -0.113 44.969 45.100 -0.030 0.000 0.623 227 G HN 1.076 nan 8.290 nan 0.000 0.506 228 G N -0.056 108.404 108.800 -0.567 0.000 2.684 228 G HA2 0.585 4.545 3.960 -0.000 0.000 0.255 228 G HA3 0.585 4.545 3.960 -0.000 0.000 0.255 228 G C 0.015 174.616 174.900 -0.498 0.000 1.219 228 G CA 0.006 44.439 45.100 -1.110 0.000 0.901 228 G HN 0.906 nan 8.290 nan 0.000 0.548 229 L N 0.103 121.129 121.223 -0.327 0.000 2.341 229 L HA 0.478 4.818 4.340 -0.000 0.000 0.267 229 L C -0.441 176.418 176.870 -0.018 0.000 1.009 229 L CA -1.276 53.487 54.840 -0.128 0.000 0.819 229 L CB 2.301 44.346 42.059 -0.023 0.000 1.323 229 L HN 0.730 nan 8.230 nan 0.000 0.425 230 N N -0.406 118.259 118.700 -0.058 0.000 2.619 230 N HA 0.414 5.154 4.740 -0.000 0.000 0.294 230 N C 0.484 175.790 175.510 -0.340 0.000 1.279 230 N CA -0.503 52.531 53.050 -0.028 0.000 0.867 230 N CB 1.096 39.527 38.487 -0.093 0.000 1.329 230 N HN 0.558 nan 8.380 nan 0.000 0.557 231 G N -1.692 106.594 108.800 -0.858 0.000 2.623 231 G HA2 0.130 4.090 3.960 -0.000 0.000 0.214 231 G HA3 0.130 4.090 3.960 -0.000 0.000 0.214 231 G C 0.046 174.789 174.900 -0.262 0.000 1.138 231 G CA 0.119 44.591 45.100 -1.046 0.000 0.794 231 G HN 0.837 nan 8.290 nan 0.000 0.535 232 R N -2.055 118.299 120.500 -0.242 0.000 2.752 232 R HA 0.373 4.713 4.340 -0.000 0.000 0.277 232 R C -3.502 172.641 176.300 -0.262 0.000 1.024 232 R CA -1.828 54.172 56.100 -0.167 0.000 0.866 232 R CB -0.077 30.260 30.300 0.062 0.000 1.278 232 R HN -0.249 nan 8.270 nan 0.000 0.473 233 P HA 0.010 nan 4.420 nan 0.000 0.264 233 P C -0.829 176.384 177.300 -0.144 0.000 1.183 233 P CA 0.640 63.588 63.100 -0.253 0.000 0.763 233 P CB 0.294 31.874 31.700 -0.200 0.000 0.807 234 E N 0.112 120.230 120.200 -0.136 0.000 2.287 234 E HA -0.191 4.159 4.350 -0.000 0.000 0.229 234 E C -0.515 176.046 176.600 -0.064 0.000 1.194 234 E CA 1.189 57.537 56.400 -0.086 0.000 0.704 234 E CB -1.049 28.615 29.700 -0.060 0.000 1.216 234 E HN 0.271 nan 8.360 nan 0.000 0.381 235 K N -0.604 119.753 120.400 -0.071 0.000 2.509 235 K HA 0.502 4.821 4.320 -0.000 0.000 0.266 235 K C -0.309 176.282 176.600 -0.015 0.000 0.987 235 K CA -1.087 55.183 56.287 -0.029 0.000 0.868 235 K CB 0.990 33.478 32.500 -0.020 0.000 1.421 235 K HN -0.026 nan 8.250 nan 0.000 0.444 236 L N 1.992 123.235 121.223 0.034 0.000 2.418 236 L HA 0.367 4.707 4.340 -0.000 0.000 0.265 236 L C -2.151 174.764 176.870 0.075 0.000 1.143 236 L CA -1.434 53.430 54.840 0.040 0.000 0.809 236 L CB -0.199 41.897 42.059 0.063 0.000 1.124 236 L HN 0.327 nan 8.230 nan 0.000 0.456 237 P HA 0.130 nan 4.420 nan 0.000 0.271 237 P C -1.237 176.170 177.300 0.178 0.000 1.216 237 P CA -0.193 62.882 63.100 -0.042 0.000 0.776 237 P CB 0.596 32.017 31.700 -0.464 0.000 0.881 238 D N 1.679 122.245 120.400 0.277 0.000 2.787 238 D HA 0.064 4.704 4.640 -0.000 0.000 0.246 238 D C 0.697 177.212 176.300 0.359 0.000 1.150 238 D CA -0.628 53.537 54.000 0.274 0.000 0.864 238 D CB 2.319 43.142 40.800 0.039 0.000 1.481 238 D HN 0.011 nan 8.370 nan 0.000 0.509 239 V N 3.723 123.883 119.914 0.410 0.000 2.594 239 V HA -0.225 3.895 4.120 -0.000 0.000 0.253 239 V C 2.377 178.596 176.094 0.208 0.000 1.069 239 V CA 2.328 64.856 62.300 0.381 0.000 1.082 239 V CB -0.405 31.549 31.823 0.219 0.000 0.680 239 V HN 0.840 nan 8.190 nan 0.000 0.469 240 C N -1.265 118.127 119.300 0.154 0.000 2.446 240 C HA -0.084 4.376 4.460 -0.000 0.000 0.279 240 C C 2.350 177.159 174.990 -0.302 0.000 1.366 240 C CA 0.677 59.573 59.018 -0.204 0.000 1.763 240 C CB -1.739 25.863 27.740 -0.231 0.000 1.929 240 C HN 0.629 nan 8.230 nan 0.000 0.509 241 Y N 2.425 122.794 120.300 0.115 0.000 2.544 241 Y HA -0.038 4.512 4.550 -0.000 0.000 0.286 241 Y C 2.918 178.853 175.900 0.058 0.000 1.141 241 Y CA 0.605 58.806 58.100 0.169 0.000 1.299 241 Y CB 0.021 38.592 38.460 0.186 0.000 1.030 241 Y HN 0.583 nan 8.280 nan 0.000 0.543 242 S N 0.513 116.321 115.700 0.179 0.000 2.345 242 S HA -0.236 4.234 4.470 -0.000 0.000 0.220 242 S C 1.900 176.526 174.600 0.044 0.000 1.031 242 S CA 0.942 59.220 58.200 0.129 0.000 0.996 242 S CB -1.085 62.224 63.200 0.181 0.000 0.882 242 S HN 0.705 nan 8.310 nan 0.000 0.445 243 W N 1.040 122.220 121.300 -0.200 0.000 2.329 243 W HA -0.153 4.507 4.660 -0.000 0.000 0.324 243 W C 1.854 178.193 176.519 -0.300 0.000 1.222 243 W CA 1.375 58.528 57.345 -0.320 0.000 1.270 243 W CB -0.711 28.425 29.460 -0.540 0.000 1.167 243 W HN 0.368 nan 8.180 nan 0.000 0.467 244 W N 0.812 121.791 121.300 -0.535 0.000 2.331 244 W HA -0.182 4.477 4.660 -0.000 0.000 0.291 244 W C 2.279 178.558 176.519 -0.401 0.000 1.214 244 W CA 1.619 58.600 57.345 -0.606 0.000 1.228 244 W CB -1.388 27.928 29.460 -0.239 0.000 1.135 244 W HN -0.155 nan 8.180 nan 0.000 0.537 245 V N -0.247 119.656 119.914 -0.018 0.000 2.379 245 V HA -0.213 3.907 4.120 -0.000 0.000 0.243 245 V C 2.339 178.377 176.094 -0.093 0.000 1.035 245 V CA 1.059 63.352 62.300 -0.011 0.000 1.035 245 V CB -0.891 30.953 31.823 0.036 0.000 0.673 245 V HN -0.004 nan 8.190 nan 0.000 0.457 246 L N 0.307 121.439 121.223 -0.151 0.000 2.017 246 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 246 L C 2.798 179.506 176.870 -0.271 0.000 1.073 246 L CA 1.777 56.524 54.840 -0.155 0.000 0.745 246 L CB -0.830 41.161 42.059 -0.114 0.000 0.894 246 L HN 0.383 nan 8.230 nan 0.000 0.432 247 A N -0.534 121.929 122.820 -0.595 0.000 1.917 247 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 247 A C 2.466 179.894 177.584 -0.259 0.000 1.182 247 A CA 2.323 53.944 52.037 -0.694 0.000 0.633 247 A CB -0.624 17.433 19.000 -1.571 0.000 0.819 247 A HN 0.439 nan 8.150 nan 0.000 0.448 248 S N -0.666 114.933 115.700 -0.169 0.000 2.387 248 S HA -0.053 4.417 4.470 -0.000 0.000 0.226 248 S C 1.752 176.330 174.600 -0.036 0.000 1.026 248 S CA 1.117 59.294 58.200 -0.039 0.000 0.972 248 S CB -0.288 62.909 63.200 -0.005 0.000 0.814 248 S HN 0.356 nan 8.310 nan 0.000 0.477 249 L N 1.913 123.108 121.223 -0.048 0.000 2.056 249 L HA 0.033 4.373 4.340 -0.000 0.000 0.207 249 L C 2.260 179.103 176.870 -0.045 0.000 1.078 249 L CA 1.714 56.537 54.840 -0.029 0.000 0.749 249 L CB -0.884 41.170 42.059 -0.008 0.000 0.901 249 L HN 0.135 nan 8.230 nan 0.000 0.433 250 K N 0.012 120.380 120.400 -0.053 0.000 2.002 250 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 250 K C 2.037 178.626 176.600 -0.018 0.000 1.048 250 K CA 1.648 57.916 56.287 -0.031 0.000 0.930 250 K CB -0.412 32.070 32.500 -0.031 0.000 0.714 250 K HN 0.267 nan 8.250 nan 0.000 0.438 251 I N 1.184 121.745 120.570 -0.016 0.000 2.118 251 I HA -0.282 3.888 4.170 -0.000 0.000 0.241 251 I C 2.042 178.153 176.117 -0.010 0.000 1.070 251 I CA 1.774 63.074 61.300 -0.000 0.000 1.327 251 I CB -0.446 37.554 38.000 0.001 0.000 1.034 251 I HN 0.299 nan 8.210 nan 0.000 0.405 252 I N -1.140 119.417 120.570 -0.023 0.000 3.564 252 I HA 0.306 4.476 4.170 -0.000 0.000 0.294 252 I C 1.222 177.301 176.117 -0.063 0.000 1.289 252 I CA 0.479 61.762 61.300 -0.029 0.000 1.325 252 I CB -0.617 37.373 38.000 -0.017 0.000 1.039 252 I HN 0.289 nan 8.210 nan 0.000 0.474 253 G N 2.525 111.287 108.800 -0.063 0.000 2.272 253 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.280 253 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.280 253 G C 0.454 175.261 174.900 -0.156 0.000 1.067 253 G CA 0.008 45.059 45.100 -0.081 0.000 0.902 253 G HN 0.458 nan 8.290 nan 0.000 0.500 254 R N -0.820 119.559 120.500 -0.202 0.000 2.549 254 R HA 0.278 4.618 4.340 -0.000 0.000 0.344 254 R C 2.091 178.246 176.300 -0.242 0.000 0.979 254 R CA 0.049 55.865 56.100 -0.475 0.000 1.140 254 R CB -0.493 29.457 30.300 -0.584 0.000 1.377 254 R HN 0.516 nan 8.270 nan 0.000 0.541 255 L N 2.320 123.521 121.223 -0.036 0.000 2.270 255 L HA -0.208 4.132 4.340 -0.000 0.000 0.217 255 L C 2.117 179.048 176.870 0.103 0.000 1.107 255 L CA 1.690 56.551 54.840 0.035 0.000 0.772 255 L CB -0.109 41.972 42.059 0.038 0.000 0.902 255 L HN 0.312 nan 8.230 nan 0.000 0.439 256 H N -3.568 115.494 119.070 -0.012 0.000 2.556 256 H HA -0.134 4.422 4.556 -0.000 0.000 0.268 256 H C 1.210 176.705 175.328 0.278 0.000 0.996 256 H CA 0.239 56.339 56.048 0.087 0.000 1.157 256 H CB -0.641 29.154 29.762 0.055 0.000 1.355 256 H HN 0.455 nan 8.280 nan 0.000 0.597 257 W N 0.934 122.066 121.300 -0.282 0.000 3.139 257 W HA 0.280 4.939 4.660 -0.000 0.000 0.260 257 W C 0.375 176.850 176.519 -0.073 0.000 1.312 257 W CA -0.829 56.383 57.345 -0.221 0.000 1.606 257 W CB -0.250 29.082 29.460 -0.214 0.000 1.118 257 W HN 0.072 nan 8.180 nan 0.000 0.675 258 I N 0.646 121.319 120.570 0.172 0.000 2.664 258 I HA 0.039 4.209 4.170 -0.000 0.000 0.308 258 I C 0.456 176.627 176.117 0.090 0.000 0.984 258 I CA -0.403 60.959 61.300 0.103 0.000 1.213 258 I CB 1.031 39.080 38.000 0.082 0.000 1.379 258 I HN -0.290 nan 8.210 nan 0.000 0.501 259 D N 5.352 125.790 120.400 0.063 0.000 2.494 259 D HA 0.093 4.733 4.640 -0.000 0.000 0.217 259 D C 1.320 177.660 176.300 0.066 0.000 1.153 259 D CA -0.105 53.931 54.000 0.060 0.000 0.954 259 D CB 0.335 41.159 40.800 0.040 0.000 1.034 259 D HN 0.451 nan 8.370 nan 0.000 0.518 260 R N 2.271 122.817 120.500 0.076 0.000 2.159 260 R HA -0.235 4.105 4.340 -0.000 0.000 0.252 260 R C 1.076 177.422 176.300 0.077 0.000 1.144 260 R CA 1.623 57.770 56.100 0.078 0.000 0.961 260 R CB 0.265 30.611 30.300 0.077 0.000 0.877 260 R HN 0.433 nan 8.270 nan 0.000 0.444 261 E N 0.637 120.879 120.200 0.069 0.000 2.001 261 E HA -0.186 4.163 4.350 -0.000 0.000 0.195 261 E C 1.913 178.560 176.600 0.078 0.000 1.002 261 E CA 1.200 57.641 56.400 0.068 0.000 0.819 261 E CB -0.449 29.284 29.700 0.056 0.000 0.769 261 E HN 0.112 nan 8.360 nan 0.000 0.454 262 K N 0.726 121.169 120.400 0.070 0.000 2.107 262 K HA -0.179 4.140 4.320 -0.000 0.000 0.211 262 K C 2.044 178.715 176.600 0.119 0.000 1.049 262 K CA 0.803 57.136 56.287 0.078 0.000 0.927 262 K CB -0.633 31.896 32.500 0.049 0.000 0.714 262 K HN 0.056 nan 8.250 nan 0.000 0.452 263 L N 0.546 121.836 121.223 0.113 0.000 2.109 263 L HA -0.021 4.319 4.340 -0.000 0.000 0.207 263 L C 2.119 179.108 176.870 0.199 0.000 1.086 263 L CA 1.603 56.539 54.840 0.160 0.000 0.760 263 L CB -0.410 41.718 42.059 0.116 0.000 0.910 263 L HN 0.096 nan 8.230 nan 0.000 0.437 264 R N -1.143 119.442 120.500 0.141 0.000 2.096 264 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 264 R C 2.172 178.544 176.300 0.121 0.000 1.127 264 R CA 1.567 57.742 56.100 0.124 0.000 0.968 264 R CB -0.070 30.286 30.300 0.093 0.000 0.861 264 R HN 0.435 nan 8.270 nan 0.000 0.440 265 S N 0.283 116.055 115.700 0.121 0.000 2.368 265 S HA -0.132 4.338 4.470 -0.000 0.000 0.224 265 S C 1.396 176.061 174.600 0.109 0.000 1.029 265 S CA 1.083 59.341 58.200 0.097 0.000 0.988 265 S CB -0.370 62.885 63.200 0.092 0.000 0.838 265 S HN 0.344 nan 8.310 nan 0.000 0.462 266 F N 2.711 122.689 119.950 0.046 0.000 2.051 266 F HA -0.091 4.436 4.527 -0.000 0.000 0.296 266 F C 1.918 177.760 175.800 0.071 0.000 1.122 266 F CA 1.216 59.245 58.000 0.049 0.000 1.201 266 F CB -0.616 38.414 39.000 0.049 0.000 0.978 266 F HN 0.073 nan 8.300 nan 0.000 0.472 267 I N 0.299 120.894 120.570 0.043 0.000 2.194 267 I HA -0.371 3.799 4.170 -0.000 0.000 0.246 267 I C 2.465 178.596 176.117 0.023 0.000 1.093 267 I CA 1.607 62.920 61.300 0.022 0.000 1.355 267 I CB -0.690 37.419 38.000 0.182 0.000 1.046 267 I HN 0.257 nan 8.210 nan 0.000 0.413 268 L N 0.334 121.572 121.223 0.024 0.000 2.141 268 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 268 L C 2.806 179.587 176.870 -0.148 0.000 1.094 268 L CA 1.144 55.971 54.840 -0.022 0.000 0.763 268 L CB -0.652 41.413 42.059 0.009 0.000 0.908 268 L HN 0.248 nan 8.230 nan 0.000 0.437 269 A N -1.017 121.697 122.820 -0.176 0.000 2.015 269 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 269 A C 2.169 179.592 177.584 -0.269 0.000 1.163 269 A CA 1.391 53.307 52.037 -0.201 0.000 0.646 269 A CB -1.013 17.881 19.000 -0.178 0.000 0.806 269 A HN 0.561 nan 8.150 nan 0.000 0.448 270 C N 0.991 120.080 119.300 -0.352 0.000 2.485 270 C HA 0.067 4.527 4.460 -0.000 0.000 0.283 270 C C 1.178 175.996 174.990 -0.286 0.000 1.478 270 C CA 0.224 59.062 59.018 -0.300 0.000 1.741 270 C CB -2.163 25.415 27.740 -0.270 0.000 1.675 270 C HN 0.713 nan 8.230 nan 0.000 0.573 271 Q N 0.647 120.196 119.800 -0.419 0.000 2.245 271 Q HA 0.407 4.746 4.340 -0.000 0.000 0.256 271 Q C -1.457 174.366 176.000 -0.295 0.000 0.942 271 Q CA -0.408 55.072 55.803 -0.537 0.000 0.896 271 Q CB 1.245 29.470 28.738 -0.854 0.000 1.272 271 Q HN 0.267 nan 8.270 nan 0.000 0.442 272 D N 2.334 122.589 120.400 -0.242 0.000 2.344 272 D HA -0.053 4.586 4.640 -0.000 0.000 0.253 272 D C 0.964 177.159 176.300 -0.175 0.000 1.255 272 D CA -0.103 53.786 54.000 -0.186 0.000 0.894 272 D CB 0.819 41.506 40.800 -0.189 0.000 1.067 272 D HN 0.578 nan 8.370 nan 0.000 0.492 273 E N 3.149 123.257 120.200 -0.154 0.000 2.510 273 E HA -0.183 4.166 4.350 -0.000 0.000 0.202 273 E C 0.177 176.705 176.600 -0.121 0.000 1.072 273 E CA 0.910 57.224 56.400 -0.143 0.000 0.883 273 E CB 0.224 29.856 29.700 -0.113 0.000 0.818 273 E HN 0.535 nan 8.360 nan 0.000 0.548 274 E N 0.977 121.111 120.200 -0.111 0.000 2.357 274 E HA -0.018 4.332 4.350 -0.000 0.000 0.190 274 E C 2.287 178.841 176.600 -0.077 0.000 1.022 274 E CA 1.524 57.875 56.400 -0.082 0.000 1.068 274 E CB -0.890 28.772 29.700 -0.062 0.000 1.465 274 E HN 0.350 nan 8.360 nan 0.000 0.503 275 T N -0.586 113.918 114.554 -0.082 0.000 2.881 275 T HA 0.132 4.482 4.350 -0.000 0.000 0.270 275 T C 1.219 175.865 174.700 -0.090 0.000 1.068 275 T CA 1.009 63.069 62.100 -0.067 0.000 1.131 275 T CB -0.366 68.439 68.868 -0.106 0.000 0.871 275 T HN 0.491 nan 8.240 nan 0.000 0.479 276 G N 0.299 109.010 108.800 -0.148 0.000 2.660 276 G HA2 0.387 4.347 3.960 -0.000 0.000 0.247 276 G HA3 0.387 4.347 3.960 -0.000 0.000 0.247 276 G C 0.225 175.054 174.900 -0.118 0.000 1.328 276 G CA -0.292 44.749 45.100 -0.099 0.000 0.884 276 G HN 1.932 nan 8.290 nan 0.000 0.531 277 G N -2.293 106.725 108.800 0.362 0.000 2.888 277 G HA2 0.306 4.266 3.960 -0.000 0.000 0.441 277 G HA3 0.306 4.266 3.960 -0.000 0.000 0.441 277 G C -0.325 174.550 174.900 -0.041 0.000 1.461 277 G CA 0.380 45.542 45.100 0.104 0.000 0.897 277 G HN 1.766 nan 8.290 nan 0.000 0.547 278 F N 0.181 119.999 119.950 -0.219 0.000 2.523 278 F HA 0.821 5.348 4.527 -0.000 0.000 0.329 278 F C 0.906 176.623 175.800 -0.138 0.000 1.061 278 F CA -0.062 57.827 58.000 -0.184 0.000 0.967 278 F CB 2.124 41.007 39.000 -0.194 0.000 1.218 278 F HN 0.977 nan 8.300 nan 0.000 0.480 279 A N 0.745 123.574 122.820 0.015 0.000 2.380 279 A HA 0.397 4.717 4.320 -0.000 0.000 0.315 279 A C 0.768 178.239 177.584 -0.189 0.000 1.101 279 A CA -0.375 51.597 52.037 -0.109 0.000 0.771 279 A CB 0.625 19.545 19.000 -0.134 0.000 1.287 279 A HN 0.842 nan 8.150 nan 0.000 0.436 280 D N 0.882 120.996 120.400 -0.478 0.000 2.126 280 D HA -0.183 4.457 4.640 -0.000 0.000 0.190 280 D C 0.449 176.695 176.300 -0.091 0.000 1.001 280 D CA 1.338 55.049 54.000 -0.482 0.000 0.841 280 D CB 0.171 40.656 40.800 -0.525 0.000 0.949 280 D HN 0.511 nan 8.370 nan 0.000 0.446 281 R N 0.027 120.479 120.500 -0.079 0.000 2.795 281 R HA 0.425 4.765 4.340 -0.000 0.000 0.275 281 R C -2.712 173.539 176.300 -0.081 0.000 0.981 281 R CA -2.150 53.953 56.100 0.005 0.000 0.917 281 R CB 2.412 32.762 30.300 0.084 0.000 1.202 281 R HN -0.087 nan 8.270 nan 0.000 0.469 282 P HA -0.013 nan 4.420 nan 0.000 0.257 282 P C 0.349 177.608 177.300 -0.068 0.000 1.189 282 P CA 1.223 64.251 63.100 -0.121 0.000 0.780 282 P CB 0.416 32.054 31.700 -0.104 0.000 0.772 283 G N 2.604 111.355 108.800 -0.082 0.000 2.307 283 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.210 283 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.210 283 G C 0.152 175.018 174.900 -0.057 0.000 1.005 283 G CA -0.348 44.716 45.100 -0.060 0.000 0.634 283 G HN 0.456 nan 8.290 nan 0.000 0.496 284 D N 1.219 121.582 120.400 -0.062 0.000 2.414 284 D HA 0.557 5.197 4.640 -0.000 0.000 0.251 284 D C 1.392 177.649 176.300 -0.071 0.000 1.252 284 D CA -0.268 53.697 54.000 -0.059 0.000 0.999 284 D CB 0.191 40.952 40.800 -0.065 0.000 1.093 284 D HN 0.081 nan 8.370 nan 0.000 0.515 285 M N 0.473 120.039 119.600 -0.056 0.000 2.245 285 M HA 0.141 4.621 4.480 -0.000 0.000 0.330 285 M C -0.101 176.157 176.300 -0.070 0.000 1.098 285 M CA -0.324 54.947 55.300 -0.047 0.000 1.172 285 M CB 0.655 33.252 32.600 -0.005 0.000 1.467 285 M HN 0.228 nan 8.290 nan 0.000 0.454 286 V N 0.411 120.277 119.914 -0.081 0.000 2.732 286 V HA 0.893 5.013 4.120 -0.000 0.000 0.310 286 V C -0.870 175.232 176.094 0.014 0.000 1.053 286 V CA -0.817 61.423 62.300 -0.101 0.000 0.957 286 V CB 1.869 33.529 31.823 -0.271 0.000 1.018 286 V HN 0.948 nan 8.190 nan 0.000 0.452 287 D N 1.449 121.927 120.400 0.129 0.000 2.615 287 D HA 0.548 5.188 4.640 -0.000 0.000 0.267 287 D C -2.714 173.731 176.300 0.241 0.000 1.236 287 D CA -1.712 52.447 54.000 0.264 0.000 0.839 287 D CB 1.542 42.477 40.800 0.226 0.000 1.380 287 D HN 0.229 nan 8.370 nan 0.000 0.433 288 P HA -0.041 nan 4.420 nan 0.000 0.217 288 P C 1.122 178.307 177.300 -0.193 0.000 1.150 288 P CA 0.731 63.771 63.100 -0.099 0.000 0.832 288 P CB -0.036 31.463 31.700 -0.336 0.000 0.787 289 F N 0.138 119.846 119.950 -0.403 0.000 2.091 289 F HA -0.253 4.274 4.527 -0.000 0.000 0.299 289 F C 1.946 177.257 175.800 -0.815 0.000 1.103 289 F CA 1.956 59.388 58.000 -0.947 0.000 1.228 289 F CB -0.817 37.597 39.000 -0.977 0.000 0.984 289 F HN 0.037 nan 8.300 nan 0.000 0.477 290 H N -1.449 117.615 119.070 -0.009 0.000 2.512 290 H HA 0.027 4.583 4.556 -0.000 0.000 0.279 290 H C 2.128 177.281 175.328 -0.292 0.000 0.999 290 H CA 1.469 57.485 56.048 -0.053 0.000 1.283 290 H CB -0.468 29.340 29.762 0.077 0.000 1.421 290 H HN 0.187 nan 8.280 nan 0.000 0.554 291 T N 1.025 115.472 114.554 -0.179 0.000 2.788 291 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 291 T C 1.977 176.289 174.700 -0.646 0.000 1.044 291 T CA 1.098 63.028 62.100 -0.284 0.000 1.139 291 T CB -0.208 68.646 68.868 -0.022 0.000 0.867 291 T HN 0.150 nan 8.240 nan 0.000 0.454 292 L N 0.620 121.394 121.223 -0.749 0.000 2.023 292 L HA 0.132 4.472 4.340 -0.000 0.000 0.205 292 L C 1.765 178.007 176.870 -1.047 0.000 1.073 292 L CA 1.759 56.019 54.840 -0.967 0.000 0.745 292 L CB -0.992 40.289 42.059 -1.296 0.000 0.900 292 L HN 0.127 nan 8.230 nan 0.000 0.435 293 F N 0.299 119.730 119.950 -0.865 0.000 2.451 293 F HA 0.083 4.610 4.527 -0.000 0.000 0.299 293 F C 2.329 177.802 175.800 -0.546 0.000 1.101 293 F CA 0.766 58.299 58.000 -0.778 0.000 1.436 293 F CB -1.466 37.007 39.000 -0.880 0.000 1.074 293 F HN 0.209 nan 8.300 nan 0.000 0.553 294 G N 0.296 108.727 108.800 -0.615 0.000 2.404 294 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.213 294 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.213 294 G C 1.719 176.169 174.900 -0.750 0.000 1.189 294 G CA 0.358 44.973 45.100 -0.809 0.000 0.796 294 G HN 0.124 nan 8.290 nan 0.000 0.532 295 I N 2.144 122.159 120.570 -0.924 0.000 2.226 295 I HA -0.144 4.025 4.170 -0.000 0.000 0.245 295 I C 3.270 179.204 176.117 -0.305 0.000 1.100 295 I CA 1.285 62.281 61.300 -0.506 0.000 1.374 295 I CB -1.264 36.470 38.000 -0.444 0.000 1.057 295 I HN 0.251 nan 8.210 nan 0.000 0.413 296 A N 0.998 123.592 122.820 -0.377 0.000 1.883 296 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 296 A C 2.532 180.162 177.584 0.077 0.000 1.186 296 A CA 2.023 53.909 52.037 -0.253 0.000 0.624 296 A CB -1.393 17.234 19.000 -0.621 0.000 0.822 296 A HN 0.426 nan 8.150 nan 0.000 0.444 297 G N -0.193 108.656 108.800 0.083 0.000 2.446 297 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 297 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 297 G C 1.573 176.529 174.900 0.093 0.000 1.168 297 G CA 1.085 46.277 45.100 0.153 0.000 0.771 297 G HN 0.436 nan 8.290 nan 0.000 0.551 298 L N 0.516 121.759 121.223 0.032 0.000 2.012 298 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 298 L C 3.112 180.016 176.870 0.056 0.000 1.073 298 L CA 1.349 56.219 54.840 0.050 0.000 0.748 298 L CB -0.582 41.501 42.059 0.041 0.000 0.891 298 L HN 0.348 nan 8.230 nan 0.000 0.431 299 S N 0.250 115.975 115.700 0.042 0.000 2.359 299 S HA -0.207 4.263 4.470 -0.000 0.000 0.223 299 S C 1.983 176.637 174.600 0.091 0.000 1.039 299 S CA 1.449 59.683 58.200 0.057 0.000 1.042 299 S CB -0.304 62.921 63.200 0.041 0.000 0.915 299 S HN 0.318 nan 8.310 nan 0.000 0.439 300 L N 0.702 122.004 121.223 0.133 0.000 2.261 300 L HA -0.058 4.281 4.340 -0.000 0.000 0.216 300 L C 1.862 178.779 176.870 0.079 0.000 1.114 300 L CA 0.906 55.816 54.840 0.116 0.000 0.777 300 L CB -0.384 41.742 42.059 0.111 0.000 0.910 300 L HN 0.382 nan 8.230 nan 0.000 0.440 301 L N -0.584 120.686 121.223 0.077 0.000 2.592 301 L HA 0.218 4.558 4.340 -0.000 0.000 0.227 301 L C 0.700 177.608 176.870 0.063 0.000 1.127 301 L CA 0.038 54.920 54.840 0.070 0.000 0.884 301 L CB -0.239 41.865 42.059 0.075 0.000 1.065 301 L HN 0.342 nan 8.230 nan 0.000 0.457 302 G N 1.575 110.412 108.800 0.061 0.000 3.445 302 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.680 302 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.680 302 G C -0.741 174.190 174.900 0.051 0.000 0.972 302 G CA -0.613 44.519 45.100 0.053 0.000 0.798 302 G HN 0.212 nan 8.290 nan 0.000 0.461 303 E N 1.304 121.533 120.200 0.047 0.000 2.291 303 E HA 0.590 4.940 4.350 -0.000 0.000 0.276 303 E C 0.189 176.813 176.600 0.040 0.000 0.896 303 E CA -0.812 55.616 56.400 0.046 0.000 0.774 303 E CB 0.944 30.674 29.700 0.050 0.000 1.227 303 E HN 0.412 nan 8.360 nan 0.000 0.413 304 E N 3.117 123.340 120.200 0.038 0.000 2.424 304 E HA 0.125 4.475 4.350 -0.000 0.000 0.237 304 E C -0.072 176.548 176.600 0.033 0.000 1.381 304 E CA 0.306 56.726 56.400 0.033 0.000 1.587 304 E CB 0.104 29.822 29.700 0.030 0.000 1.398 304 E HN 0.491 nan 8.360 nan 0.000 0.439 305 Q N -0.624 119.197 119.800 0.036 0.000 1.907 305 Q HA 0.263 4.603 4.340 -0.000 0.000 0.195 305 Q C -0.468 175.552 176.000 0.032 0.000 0.742 305 Q CA -0.085 55.740 55.803 0.037 0.000 0.877 305 Q CB 0.896 29.661 28.738 0.046 0.000 1.216 305 Q HN 0.194 nan 8.270 nan 0.000 0.417 306 I N 1.538 122.123 120.570 0.026 0.000 2.436 306 I HA 0.227 4.397 4.170 -0.000 0.000 0.289 306 I C -0.356 175.768 176.117 0.011 0.000 1.010 306 I CA -0.500 60.806 61.300 0.010 0.000 1.098 306 I CB 1.600 39.598 38.000 -0.003 0.000 1.266 306 I HN -0.168 nan 8.210 nan 0.000 0.434 307 K N 5.950 126.352 120.400 0.004 0.000 2.440 307 K HA 0.163 4.483 4.320 -0.000 0.000 0.270 307 K C -2.346 174.266 176.600 0.020 0.000 0.980 307 K CA -1.254 55.040 56.287 0.012 0.000 0.953 307 K CB -0.148 32.355 32.500 0.006 0.000 0.925 307 K HN 0.234 nan 8.250 nan 0.000 0.497 308 P HA -0.055 nan 4.420 nan 0.000 0.264 308 P C -0.759 176.579 177.300 0.064 0.000 1.193 308 P CA -0.039 63.093 63.100 0.054 0.000 0.763 308 P CB 0.661 32.394 31.700 0.056 0.000 0.810 309 V N 3.625 123.595 119.914 0.092 0.000 2.532 309 V HA 0.350 4.469 4.120 -0.000 0.000 0.295 309 V C 0.077 176.300 176.094 0.216 0.000 1.041 309 V CA -0.415 61.956 62.300 0.117 0.000 0.926 309 V CB 1.699 33.569 31.823 0.080 0.000 0.992 309 V HN 0.497 nan 8.190 nan 0.000 0.457 310 S N 7.509 123.362 115.700 0.255 0.000 2.481 310 S HA 0.385 4.855 4.470 -0.000 0.000 0.276 310 S C -1.396 173.499 174.600 0.492 0.000 1.247 310 S CA -1.036 57.365 58.200 0.334 0.000 1.053 310 S CB 1.067 64.491 63.200 0.374 0.000 0.925 310 S HN 0.804 nan 8.310 nan 0.000 0.491 311 P HA 0.039 nan 4.420 nan 0.000 0.252 311 P C 0.650 178.190 177.300 0.400 0.000 1.265 311 P CA 0.293 63.591 63.100 0.330 0.000 0.775 311 P CB 0.175 31.936 31.700 0.101 0.000 1.128 312 V N -2.483 117.700 119.914 0.448 0.000 3.250 312 V HA 0.163 4.283 4.120 -0.000 0.000 0.240 312 V C 1.430 177.668 176.094 0.240 0.000 1.275 312 V CA 0.734 63.201 62.300 0.278 0.000 1.206 312 V CB -0.416 31.441 31.823 0.057 0.000 0.976 312 V HN -0.100 nan 8.190 nan 0.000 0.467 313 F N -0.780 119.467 119.950 0.495 0.000 2.678 313 F HA 0.365 4.892 4.527 -0.000 0.000 0.305 313 F C 1.315 177.386 175.800 0.452 0.000 1.090 313 F CA -0.083 58.185 58.000 0.447 0.000 1.272 313 F CB 0.039 39.183 39.000 0.240 0.000 1.060 313 F HN 0.133 nan 8.300 nan 0.000 0.576 314 C N 2.242 121.901 119.300 0.599 0.000 4.028 314 C HA -0.235 4.225 4.460 -0.000 0.000 0.300 314 C C 0.082 175.156 174.990 0.139 0.000 1.399 314 C CA 0.180 59.327 59.018 0.215 0.000 2.051 314 C CB -2.414 25.364 27.740 0.063 0.000 1.318 314 C HN 0.445 nan 8.230 nan 0.000 0.696 315 M N 0.175 119.897 119.600 0.203 0.000 2.667 315 M HA 0.496 4.976 4.480 -0.000 0.000 0.286 315 M C -2.483 173.863 176.300 0.076 0.000 1.270 315 M CA -1.899 53.474 55.300 0.122 0.000 0.826 315 M CB 1.663 34.370 32.600 0.178 0.000 1.743 315 M HN -0.152 nan 8.290 nan 0.000 0.460 316 P HA 0.005 nan 4.420 nan 0.000 0.264 316 P C -0.183 177.147 177.300 0.050 0.000 1.193 316 P CA 0.364 63.477 63.100 0.022 0.000 0.763 316 P CB 0.496 32.195 31.700 -0.002 0.000 0.810 317 E N 2.375 122.614 120.200 0.065 0.000 2.401 317 E HA -0.199 4.151 4.350 -0.000 0.000 0.199 317 E C 1.318 177.942 176.600 0.040 0.000 1.023 317 E CA 1.241 57.684 56.400 0.072 0.000 0.859 317 E CB -0.221 29.527 29.700 0.081 0.000 0.780 317 E HN 0.470 nan 8.360 nan 0.000 0.523 318 E N -0.894 119.323 120.200 0.029 0.000 1.999 318 E HA -0.147 4.202 4.350 -0.000 0.000 0.194 318 E C 1.962 178.567 176.600 0.008 0.000 0.995 318 E CA 1.432 57.842 56.400 0.018 0.000 0.825 318 E CB -0.063 29.647 29.700 0.016 0.000 0.777 318 E HN 0.093 nan 8.360 nan 0.000 0.459 319 V N 1.388 121.305 119.914 0.005 0.000 2.363 319 V HA -0.313 3.807 4.120 -0.000 0.000 0.254 319 V C 2.320 178.394 176.094 -0.033 0.000 1.074 319 V CA 1.716 64.011 62.300 -0.007 0.000 1.069 319 V CB -0.497 31.322 31.823 -0.007 0.000 0.659 319 V HN 0.291 nan 8.190 nan 0.000 0.455 320 L N -1.119 120.081 121.223 -0.037 0.000 2.179 320 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 320 L C 2.561 179.398 176.870 -0.056 0.000 1.096 320 L CA 1.219 56.009 54.840 -0.084 0.000 0.779 320 L CB -0.444 41.568 42.059 -0.078 0.000 0.922 320 L HN 0.327 nan 8.230 nan 0.000 0.443 321 Q N -0.639 119.150 119.800 -0.018 0.000 2.230 321 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 321 Q C 2.203 178.194 176.000 -0.015 0.000 0.963 321 Q CA 0.889 56.687 55.803 -0.009 0.000 0.866 321 Q CB -0.025 28.717 28.738 0.006 0.000 0.931 321 Q HN 0.368 nan 8.270 nan 0.000 0.452 322 R N 0.337 120.826 120.500 -0.017 0.000 2.061 322 R HA -0.093 4.247 4.340 -0.000 0.000 0.230 322 R C 1.799 178.084 176.300 -0.025 0.000 1.140 322 R CA 1.332 57.423 56.100 -0.014 0.000 0.940 322 R CB -0.029 30.267 30.300 -0.007 0.000 0.839 322 R HN 0.088 nan 8.270 nan 0.000 0.429 323 V N 2.124 122.012 119.914 -0.044 0.000 3.444 323 V HA -0.102 4.017 4.120 -0.000 0.000 0.271 323 V C 0.336 176.392 176.094 -0.063 0.000 1.188 323 V CA 0.841 63.107 62.300 -0.058 0.000 1.168 323 V CB -1.618 30.150 31.823 -0.092 0.000 0.810 323 V HN 0.593 nan 8.190 nan 0.000 0.500 324 N N 0.631 119.301 118.700 -0.050 0.000 2.699 324 N HA -0.190 4.550 4.740 -0.000 0.000 0.256 324 N C -0.741 174.736 175.510 -0.055 0.000 0.993 324 N CA 0.730 53.756 53.050 -0.040 0.000 0.759 324 N CB -0.811 37.660 38.487 -0.025 0.000 0.906 324 N HN 0.340 nan 8.380 nan 0.000 0.541 325 V N 1.614 121.474 119.914 -0.091 0.000 2.447 325 V HA 0.455 4.575 4.120 -0.000 0.000 0.292 325 V C -0.298 175.741 176.094 -0.092 0.000 1.021 325 V CA -0.461 61.764 62.300 -0.125 0.000 0.850 325 V CB 1.650 33.306 31.823 -0.278 0.000 1.005 325 V HN 0.406 nan 8.190 nan 0.000 0.426 326 Q N 3.647 123.460 119.800 0.023 0.000 2.821 326 Q HA 0.387 4.727 4.340 -0.000 0.000 0.217 326 Q C -3.121 172.951 176.000 0.120 0.000 0.775 326 Q CA -1.414 54.456 55.803 0.111 0.000 0.930 326 Q CB 1.069 29.853 28.738 0.076 0.000 1.511 326 Q HN 0.485 nan 8.270 nan 0.000 0.457 327 P HA -0.027 nan 4.420 nan 0.000 0.266 327 P C -0.621 176.728 177.300 0.082 0.000 1.195 327 P CA 0.091 63.252 63.100 0.102 0.000 0.768 327 P CB 0.568 32.325 31.700 0.096 0.000 0.838 328 E N 2.595 122.827 120.200 0.054 0.000 2.289 328 E HA 0.274 4.624 4.350 -0.000 0.000 0.278 328 E C -0.166 176.459 176.600 0.042 0.000 1.032 328 E CA -0.647 55.780 56.400 0.045 0.000 0.854 328 E CB 0.472 30.192 29.700 0.032 0.000 1.046 328 E HN 0.271 nan 8.360 nan 0.000 0.409 329 L N 1.860 123.107 121.223 0.041 0.000 2.682 329 L HA 0.254 4.594 4.340 -0.000 0.000 0.209 329 L C 0.426 177.309 176.870 0.021 0.000 1.195 329 L CA -1.206 53.653 54.840 0.032 0.000 0.869 329 L CB 0.111 42.189 42.059 0.033 0.000 1.599 329 L HN 0.397 nan 8.230 nan 0.000 0.518 330 V N 0.152 120.073 119.914 0.010 0.000 2.614 330 V HA 0.037 4.156 4.120 -0.000 0.000 0.291 330 V C 0.762 176.852 176.094 -0.006 0.000 1.049 330 V CA 0.071 62.374 62.300 0.004 0.000 1.038 330 V CB 1.235 33.054 31.823 -0.007 0.000 0.980 330 V HN 0.774 nan 8.190 nan 0.000 0.481 331 S N 0.000 115.698 115.700 -0.003 0.000 2.498 331 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 331 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 331 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 331 S HN 0.000 nan 8.310 nan 0.000 0.517