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 2cit_1_A DATA FIRST_RESID 9 DATA SEQUENCE LKIGAWVGTQ PSESAIKSFQ ELQGRKLDIV HQFINWSTDF SWVRPYADAV DATA SEQUENCE YNNGSILMIT WEPWEYNTVD IKNGKADAYI TRMAQDMKAY GKEIWLRPLH DATA SEQUENCE AANGDWYPWA IGYSSRVNTN ETYIAAFRHI VDIFRANGAT NVKWVFNVNC DATA SEQUENCE DNVGNGTSYL GHYPGDNYVD YTSIDGYNWG TTQSWGSQWQ SFDQVFSRAY DATA SEQUENCE QALASINKPI IIAEFASAEI GGNKARWITE AYNSIRTSYN KVIAAVWFHE DATA SEQUENCE NKETDWRINS SPEALAAYRE AIGA 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.923 176.870 0.089 0.000 1.165 9 L CA 0.000 54.886 54.840 0.077 0.000 0.813 9 L CB 0.000 42.101 42.059 0.070 0.000 0.961 10 K N 5.173 125.636 120.400 0.104 0.000 2.270 10 K HA 0.571 4.890 4.320 -0.001 0.000 0.276 10 K C -0.528 176.150 176.600 0.129 0.000 1.023 10 K CA -0.481 55.865 56.287 0.098 0.000 0.955 10 K CB 1.119 33.678 32.500 0.098 0.000 0.975 10 K HN 0.363 nan 8.250 nan 0.000 0.471 11 I N 2.324 122.967 120.570 0.123 0.000 2.354 11 I HA 0.350 4.519 4.170 -0.001 0.000 0.292 11 I C 0.630 176.860 176.117 0.189 0.000 0.989 11 I CA -0.135 61.281 61.300 0.194 0.000 1.188 11 I CB 0.932 39.014 38.000 0.138 0.000 1.342 11 I HN 0.757 nan 8.210 nan 0.000 0.457 12 G N 3.942 112.901 108.800 0.265 0.000 2.733 12 G HA2 0.884 4.843 3.960 -0.001 0.000 0.288 12 G HA3 0.884 4.843 3.960 -0.001 0.000 0.288 12 G C -1.751 173.315 174.900 0.277 0.000 1.373 12 G CA -0.649 44.572 45.100 0.202 0.000 0.895 12 G HN 0.800 nan 8.290 nan 0.000 0.479 13 A N -0.550 122.356 122.820 0.144 0.000 2.594 13 A HA 0.601 4.921 4.320 -0.001 0.000 0.296 13 A C -1.529 176.152 177.584 0.161 0.000 1.061 13 A CA -0.592 51.503 52.037 0.097 0.000 0.689 13 A CB 1.093 19.780 19.000 -0.521 0.000 1.280 13 A HN 1.196 nan 8.150 nan 0.000 0.406 14 W N 4.023 125.406 121.300 0.138 0.000 2.345 14 W HA 0.420 5.078 4.660 -0.002 0.000 0.308 14 W C 0.190 176.622 176.519 -0.145 0.000 1.273 14 W CA 0.215 57.585 57.345 0.041 0.000 1.243 14 W CB 1.534 31.098 29.460 0.173 0.000 1.260 14 W HN 0.884 nan 8.180 nan 0.000 0.509 15 V N 4.343 123.814 119.914 -0.738 0.000 3.577 15 V HA 0.321 4.441 4.120 -0.001 0.000 0.294 15 V C 1.051 176.795 176.094 -0.582 0.000 1.317 15 V CA 1.029 62.913 62.300 -0.693 0.000 1.169 15 V CB -0.336 31.155 31.823 -0.553 0.000 1.011 15 V HN 1.145 nan 8.190 nan 0.000 0.426 16 G N -0.887 107.171 108.800 -1.236 0.000 2.176 16 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.232 16 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.232 16 G C 0.245 174.776 174.900 -0.614 0.000 0.986 16 G CA 0.465 45.131 45.100 -0.723 0.000 0.643 16 G HN 1.260 nan 8.290 nan 0.000 0.522 17 T N -0.737 113.187 114.554 -1.049 0.000 2.749 17 T HA 0.489 4.839 4.350 -0.001 0.000 0.310 17 T C -1.121 173.148 174.700 -0.719 0.000 1.496 17 T CA -0.231 61.552 62.100 -0.528 0.000 1.006 17 T CB 1.379 70.124 68.868 -0.205 0.000 1.457 17 T HN 0.189 nan 8.240 nan 0.000 0.497 18 Q N 2.557 122.232 119.800 -0.209 0.000 2.315 18 Q HA 0.187 4.526 4.340 -0.001 0.000 0.289 18 Q C -2.057 173.774 176.000 -0.281 0.000 1.044 18 Q CA -1.201 54.436 55.803 -0.277 0.000 0.920 18 Q CB 0.579 29.040 28.738 -0.461 0.000 1.214 18 Q HN 0.410 nan 8.270 nan 0.000 0.392 19 P HA 0.000 nan 4.420 nan 0.000 0.237 19 P C -0.233 177.175 177.300 0.181 0.000 1.788 19 P CA -0.063 63.001 63.100 -0.060 0.000 1.061 19 P CB -0.209 31.460 31.700 -0.052 0.000 1.967 20 S N 0.588 116.417 115.700 0.215 0.000 2.587 20 S HA -0.035 4.434 4.470 -0.001 0.000 0.260 20 S C 1.468 176.091 174.600 0.039 0.000 1.353 20 S CA -0.263 58.020 58.200 0.138 0.000 0.995 20 S CB 0.969 64.212 63.200 0.072 0.000 0.912 20 S HN 0.409 nan 8.310 nan 0.000 0.568 21 E N 1.012 121.209 120.200 -0.005 0.000 2.070 21 E HA -0.196 4.153 4.350 -0.001 0.000 0.197 21 E C 1.867 178.462 176.600 -0.007 0.000 1.004 21 E CA 1.727 58.121 56.400 -0.011 0.000 0.805 21 E CB -0.416 29.270 29.700 -0.025 0.000 0.744 21 E HN 0.733 nan 8.360 nan 0.000 0.451 22 S N 0.037 115.732 115.700 -0.009 0.000 2.383 22 S HA -0.077 4.392 4.470 -0.001 0.000 0.227 22 S C 1.946 176.544 174.600 -0.003 0.000 1.026 22 S CA 0.813 59.008 58.200 -0.007 0.000 0.981 22 S CB -0.113 63.082 63.200 -0.009 0.000 0.818 22 S HN 0.492 nan 8.310 nan 0.000 0.472 23 A N 1.446 124.263 122.820 -0.006 0.000 1.930 23 A HA -0.008 4.311 4.320 -0.001 0.000 0.217 23 A C 2.027 179.609 177.584 -0.004 0.000 1.175 23 A CA 1.036 53.062 52.037 -0.018 0.000 0.627 23 A CB -0.650 18.314 19.000 -0.060 0.000 0.815 23 A HN 0.471 nan 8.150 nan 0.000 0.443 24 I N -0.350 120.216 120.570 -0.006 0.000 2.142 24 I HA -0.289 3.880 4.170 -0.001 0.000 0.240 24 I C 2.459 178.602 176.117 0.043 0.000 1.078 24 I CA 1.714 63.021 61.300 0.010 0.000 1.343 24 I CB -0.276 37.719 38.000 -0.009 0.000 1.046 24 I HN 0.258 nan 8.210 nan 0.000 0.405 25 K N 0.344 120.754 120.400 0.017 0.000 2.097 25 K HA -0.102 4.217 4.320 -0.001 0.000 0.206 25 K C 2.310 178.913 176.600 0.005 0.000 1.049 25 K CA 1.567 57.859 56.287 0.008 0.000 0.933 25 K CB -0.177 32.320 32.500 -0.005 0.000 0.717 25 K HN 0.201 nan 8.250 nan 0.000 0.442 26 S N 0.858 116.564 115.700 0.011 0.000 2.368 26 S HA -0.126 4.343 4.470 -0.001 0.000 0.224 26 S C 1.628 176.216 174.600 -0.019 0.000 1.029 26 S CA 1.045 59.242 58.200 -0.004 0.000 0.988 26 S CB -0.279 62.924 63.200 0.005 0.000 0.838 26 S HN 0.276 nan 8.310 nan 0.000 0.462 27 F N 2.295 122.176 119.950 -0.115 0.000 2.186 27 F HA -0.078 4.449 4.527 -0.001 0.000 0.299 27 F C 2.457 178.187 175.800 -0.116 0.000 1.090 27 F CA 1.241 59.142 58.000 -0.165 0.000 1.307 27 F CB -0.333 38.547 39.000 -0.201 0.000 1.019 27 F HN 0.162 nan 8.300 nan 0.000 0.489 28 Q N -0.203 119.626 119.800 0.047 0.000 2.061 28 Q HA -0.279 4.060 4.340 -0.001 0.000 0.204 28 Q C 2.101 178.038 176.000 -0.106 0.000 0.984 28 Q CA 1.972 57.764 55.803 -0.018 0.000 0.846 28 Q CB -0.346 28.402 28.738 0.017 0.000 0.902 28 Q HN 0.400 nan 8.270 nan 0.000 0.421 29 E N 0.953 121.095 120.200 -0.097 0.000 2.038 29 E HA -0.208 4.141 4.350 -0.001 0.000 0.195 29 E C 1.791 178.293 176.600 -0.163 0.000 1.000 29 E CA 0.848 57.185 56.400 -0.104 0.000 0.803 29 E CB -0.334 29.322 29.700 -0.074 0.000 0.750 29 E HN 0.208 nan 8.360 nan 0.000 0.448 30 L N 1.137 122.215 121.223 -0.242 0.000 1.990 30 L HA -0.256 4.083 4.340 -0.001 0.000 0.213 30 L C 2.319 178.980 176.870 -0.347 0.000 1.072 30 L CA 2.684 57.333 54.840 -0.318 0.000 0.755 30 L CB -0.867 40.916 42.059 -0.461 0.000 0.889 30 L HN 0.445 nan 8.230 nan 0.000 0.432 31 Q N -1.217 118.309 119.800 -0.457 0.000 2.451 31 Q HA 0.188 4.527 4.340 -0.001 0.000 0.206 31 Q C 1.296 177.203 176.000 -0.156 0.000 0.947 31 Q CA 0.660 56.296 55.803 -0.278 0.000 0.937 31 Q CB -0.191 28.421 28.738 -0.210 0.000 1.025 31 Q HN 0.483 nan 8.270 nan 0.000 0.511 32 G N 1.040 109.751 108.800 -0.148 0.000 2.176 32 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.252 32 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.252 32 G C -0.215 174.633 174.900 -0.087 0.000 1.024 32 G CA 0.430 45.468 45.100 -0.104 0.000 0.755 32 G HN 0.459 nan 8.290 nan 0.000 0.507 33 R N -1.039 119.415 120.500 -0.076 0.000 2.664 33 R HA 0.456 4.796 4.340 -0.001 0.000 0.266 33 R C -0.254 176.036 176.300 -0.017 0.000 1.046 33 R CA -0.925 55.145 56.100 -0.051 0.000 0.885 33 R CB 0.825 31.084 30.300 -0.068 0.000 1.254 33 R HN 0.102 nan 8.270 nan 0.000 0.465 34 K N 2.434 122.827 120.400 -0.010 0.000 2.543 34 K HA -0.030 4.289 4.320 -0.001 0.000 0.279 34 K C -0.789 175.833 176.600 0.036 0.000 1.001 34 K CA 0.566 56.857 56.287 0.006 0.000 1.088 34 K CB 0.173 32.670 32.500 -0.004 0.000 0.863 34 K HN 0.479 nan 8.250 nan 0.000 0.488 35 L N 5.335 126.590 121.223 0.054 0.000 2.278 35 L HA 0.108 4.448 4.340 -0.001 0.000 0.287 35 L C 0.545 177.420 176.870 0.008 0.000 1.072 35 L CA -0.276 54.609 54.840 0.075 0.000 0.819 35 L CB 1.017 43.129 42.059 0.089 0.000 1.176 35 L HN 0.844 nan 8.230 nan 0.000 0.435 36 D N 3.941 124.344 120.400 0.005 0.000 2.194 36 D HA 0.102 4.741 4.640 -0.001 0.000 0.204 36 D C 0.409 176.629 176.300 -0.133 0.000 0.964 36 D CA 1.277 55.247 54.000 -0.050 0.000 0.846 36 D CB 0.713 41.500 40.800 -0.022 0.000 0.962 36 D HN 0.314 nan 8.370 nan 0.000 0.490 37 I N 0.770 121.274 120.570 -0.109 0.000 2.498 37 I HA 0.177 4.347 4.170 -0.001 0.000 0.290 37 I C -0.836 175.223 176.117 -0.096 0.000 1.032 37 I CA -0.772 60.412 61.300 -0.194 0.000 1.073 37 I CB 3.152 41.033 38.000 -0.199 0.000 1.251 37 I HN -0.393 nan 8.210 nan 0.000 0.426 38 V N 5.202 125.042 119.914 -0.123 0.000 2.417 38 V HA 0.320 4.439 4.120 -0.001 0.000 0.291 38 V C -0.362 175.767 176.094 0.059 0.000 1.024 38 V CA -0.558 61.718 62.300 -0.039 0.000 0.861 38 V CB 1.502 33.277 31.823 -0.081 0.000 0.985 38 V HN 0.663 nan 8.190 nan 0.000 0.436 39 H N 4.654 123.747 119.070 0.039 0.000 2.467 39 H HA 0.588 5.143 4.556 -0.001 0.000 0.326 39 H C -0.501 174.965 175.328 0.229 0.000 1.094 39 H CA -0.490 55.609 56.048 0.084 0.000 1.253 39 H CB 1.498 31.348 29.762 0.146 0.000 1.439 39 H HN 0.736 nan 8.280 nan 0.000 0.479 40 Q N 4.799 124.703 119.800 0.174 0.000 2.394 40 Q HA 0.313 4.653 4.340 -0.001 0.000 0.273 40 Q C -1.866 174.038 176.000 -0.160 0.000 1.089 40 Q CA -0.847 55.062 55.803 0.176 0.000 0.812 40 Q CB 1.815 30.649 28.738 0.160 0.000 1.353 40 Q HN 0.528 nan 8.270 nan 0.000 0.438 41 F N 3.545 123.462 119.950 -0.055 0.000 2.458 41 F HA 0.574 5.100 4.527 -0.002 0.000 0.336 41 F C 0.072 175.958 175.800 0.143 0.000 1.114 41 F CA -0.779 57.195 58.000 -0.043 0.000 0.987 41 F CB 1.555 40.414 39.000 -0.235 0.000 1.130 41 F HN 0.515 nan 8.300 nan 0.000 0.458 42 I N 0.341 121.151 120.570 0.400 0.000 2.969 42 I HA 0.669 4.839 4.170 -0.001 0.000 0.307 42 I C -1.265 175.166 176.117 0.523 0.000 1.149 42 I CA -1.063 60.465 61.300 0.380 0.000 1.008 42 I CB 2.341 40.535 38.000 0.322 0.000 1.232 42 I HN 0.555 nan 8.210 nan 0.000 0.435 43 N N 1.610 120.576 118.700 0.444 0.000 2.538 43 N HA 0.350 5.089 4.740 -0.001 0.000 0.292 43 N C -0.840 175.030 175.510 0.601 0.000 1.262 43 N CA -0.555 52.820 53.050 0.541 0.000 0.976 43 N CB 0.214 38.963 38.487 0.436 0.000 1.161 43 N HN 0.845 nan 8.380 nan 0.000 0.598 44 W N -0.598 120.764 121.300 0.102 0.000 3.305 44 W HA 0.324 4.983 4.660 -0.002 0.000 0.392 44 W C 0.455 176.658 176.519 -0.528 0.000 1.121 44 W CA -0.446 56.818 57.345 -0.135 0.000 1.909 44 W CB -0.592 28.785 29.460 -0.138 0.000 1.065 44 W HN 0.700 nan 8.180 nan 0.000 0.714 45 S N -1.984 113.689 115.700 -0.046 0.000 2.843 45 S HA 0.273 4.742 4.470 -0.001 0.000 0.249 45 S C 0.153 174.774 174.600 0.035 0.000 1.047 45 S CA -0.389 57.755 58.200 -0.093 0.000 1.042 45 S CB 0.071 63.239 63.200 -0.054 0.000 0.936 45 S HN -0.154 nan 8.310 nan 0.000 0.531 46 T N 2.862 117.520 114.554 0.172 0.000 2.786 46 T HA 0.488 4.837 4.350 -0.001 0.000 0.283 46 T C -0.983 173.943 174.700 0.377 0.000 0.992 46 T CA -0.465 61.714 62.100 0.132 0.000 0.954 46 T CB 1.329 70.171 68.868 -0.043 0.000 0.934 46 T HN 0.174 nan 8.240 nan 0.000 0.440 47 D N 0.871 121.454 120.400 0.304 0.000 2.388 47 D HA 0.277 4.917 4.640 -0.001 0.000 0.254 47 D C 0.841 177.293 176.300 0.253 0.000 1.111 47 D CA -0.999 53.174 54.000 0.288 0.000 0.993 47 D CB 0.705 41.648 40.800 0.237 0.000 1.118 47 D HN 0.372 nan 8.370 nan 0.000 0.502 48 F N 1.162 121.137 119.950 0.042 0.000 2.269 48 F HA -0.209 4.317 4.527 -0.002 0.000 0.301 48 F C 2.331 178.163 175.800 0.054 0.000 1.082 48 F CA 1.483 59.485 58.000 0.002 0.000 1.360 48 F CB -0.112 38.826 39.000 -0.104 0.000 1.041 48 F HN 0.300 nan 8.300 nan 0.000 0.512 49 S N -1.184 114.586 115.700 0.117 0.000 2.419 49 S HA -0.311 4.158 4.470 -0.001 0.000 0.235 49 S C 1.875 176.487 174.600 0.021 0.000 1.019 49 S CA 1.132 59.357 58.200 0.043 0.000 0.982 49 S CB -1.522 61.744 63.200 0.109 0.000 0.789 49 S HN 0.688 nan 8.310 nan 0.000 0.490 50 W N 1.875 123.132 121.300 -0.073 0.000 2.476 50 W HA 0.118 4.777 4.660 -0.002 0.000 0.281 50 W C 1.938 178.430 176.519 -0.045 0.000 1.230 50 W CA 0.666 57.999 57.345 -0.021 0.000 1.287 50 W CB -0.081 29.423 29.460 0.075 0.000 1.108 50 W HN 0.099 nan 8.180 nan 0.000 0.567 51 V N 1.220 121.193 119.914 0.099 0.000 2.427 51 V HA -0.273 3.846 4.120 -0.001 0.000 0.248 51 V C 2.515 178.335 176.094 -0.455 0.000 1.051 51 V CA 2.112 64.344 62.300 -0.114 0.000 1.048 51 V CB -0.987 30.617 31.823 -0.365 0.000 0.666 51 V HN 0.189 nan 8.190 nan 0.000 0.456 52 R N 0.796 120.847 120.500 -0.749 0.000 2.113 52 R HA -0.189 4.150 4.340 -0.001 0.000 0.244 52 R C -0.059 176.031 176.300 -0.350 0.000 1.142 52 R CA 2.411 58.118 56.100 -0.655 0.000 0.953 52 R CB -1.434 28.618 30.300 -0.412 0.000 0.860 52 R HN 0.477 nan 8.270 nan 0.000 0.438 53 P HA -0.143 nan 4.420 nan 0.000 0.218 53 P C 0.732 177.812 177.300 -0.368 0.000 1.149 53 P CA 1.431 64.297 63.100 -0.390 0.000 0.817 53 P CB -0.217 31.148 31.700 -0.560 0.000 0.785 54 Y N 0.845 121.006 120.300 -0.231 0.000 2.163 54 Y HA -0.020 4.529 4.550 -0.002 0.000 0.288 54 Y C 2.899 178.751 175.900 -0.080 0.000 1.136 54 Y CA 1.116 59.121 58.100 -0.159 0.000 1.147 54 Y CB -1.787 36.569 38.460 -0.173 0.000 0.987 54 Y HN -0.067 nan 8.280 nan 0.000 0.509 55 A N 0.243 123.098 122.820 0.058 0.000 1.908 55 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 55 A C 1.891 179.682 177.584 0.345 0.000 1.181 55 A CA 2.106 54.256 52.037 0.188 0.000 0.627 55 A CB -0.786 18.216 19.000 0.003 0.000 0.818 55 A HN 0.363 nan 8.150 nan 0.000 0.445 56 D N 0.017 120.549 120.400 0.219 0.000 2.117 56 D HA -0.061 4.578 4.640 -0.001 0.000 0.197 56 D C 2.239 178.628 176.300 0.150 0.000 0.987 56 D CA 1.542 55.691 54.000 0.249 0.000 0.829 56 D CB -0.439 40.437 40.800 0.128 0.000 0.961 56 D HN 0.426 nan 8.370 nan 0.000 0.460 57 A N 0.485 123.342 122.820 0.063 0.000 1.902 57 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 57 A C 2.533 180.119 177.584 0.004 0.000 1.181 57 A CA 1.243 53.294 52.037 0.023 0.000 0.623 57 A CB -0.731 18.269 19.000 -0.000 0.000 0.818 57 A HN 0.146 nan 8.150 nan 0.000 0.443 58 V N -1.400 118.501 119.914 -0.022 0.000 2.261 58 V HA -0.291 3.828 4.120 -0.001 0.000 0.246 58 V C 2.392 178.313 176.094 -0.288 0.000 1.047 58 V CA 2.110 64.299 62.300 -0.186 0.000 1.015 58 V CB -1.092 30.555 31.823 -0.293 0.000 0.642 58 V HN 0.672 nan 8.190 nan 0.000 0.446 59 Y N 0.620 120.954 120.300 0.056 0.000 2.242 59 Y HA -0.110 4.439 4.550 -0.001 0.000 0.291 59 Y C 2.523 178.434 175.900 0.020 0.000 1.137 59 Y CA 1.321 59.446 58.100 0.042 0.000 1.181 59 Y CB -0.565 37.940 38.460 0.075 0.000 0.989 59 Y HN 0.288 nan 8.280 nan 0.000 0.527 60 N N 0.148 118.921 118.700 0.121 0.000 2.289 60 N HA -0.172 4.567 4.740 -0.001 0.000 0.184 60 N C 1.400 176.924 175.510 0.022 0.000 1.016 60 N CA 1.168 54.256 53.050 0.064 0.000 0.872 60 N CB -0.530 37.986 38.487 0.047 0.000 0.973 60 N HN 0.359 nan 8.380 nan 0.000 0.433 61 N N 0.168 118.863 118.700 -0.008 0.000 2.494 61 N HA -0.017 4.722 4.740 -0.001 0.000 0.182 61 N C 0.574 176.065 175.510 -0.032 0.000 1.076 61 N CA 0.849 53.883 53.050 -0.026 0.000 0.908 61 N CB -0.070 38.391 38.487 -0.044 0.000 0.967 61 N HN 0.239 nan 8.380 nan 0.000 0.449 62 G N -0.902 107.880 108.800 -0.031 0.000 2.182 62 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.248 62 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.248 62 G C -0.276 174.575 174.900 -0.083 0.000 1.042 62 G CA 0.450 45.533 45.100 -0.027 0.000 0.775 62 G HN 0.366 nan 8.290 nan 0.000 0.501 63 S N -0.937 114.655 115.700 -0.180 0.000 2.718 63 S HA 0.801 5.271 4.470 -0.001 0.000 0.300 63 S C 0.399 174.738 174.600 -0.436 0.000 1.117 63 S CA -0.670 57.380 58.200 -0.250 0.000 1.002 63 S CB 1.540 64.603 63.200 -0.229 0.000 1.092 63 S HN 0.431 nan 8.310 nan 0.000 0.542 64 I N 1.782 122.094 120.570 -0.430 0.000 2.385 64 I HA 0.340 4.509 4.170 -0.001 0.000 0.294 64 I C -0.688 175.115 176.117 -0.523 0.000 0.988 64 I CA -0.721 60.259 61.300 -0.532 0.000 1.265 64 I CB 0.905 38.441 38.000 -0.773 0.000 1.388 64 I HN 0.312 nan 8.210 nan 0.000 0.480 65 L N 7.322 128.302 121.223 -0.406 0.000 2.281 65 L HA 0.454 4.793 4.340 -0.001 0.000 0.285 65 L C -0.384 176.422 176.870 -0.108 0.000 1.074 65 L CA 0.115 54.848 54.840 -0.178 0.000 0.817 65 L CB 0.913 42.994 42.059 0.036 0.000 1.168 65 L HN 0.666 nan 8.230 nan 0.000 0.434 66 M N 6.306 125.869 119.600 -0.061 0.000 2.205 66 M HA 0.526 5.005 4.480 -0.001 0.000 0.344 66 M C -1.445 174.932 176.300 0.129 0.000 1.085 66 M CA -0.277 55.052 55.300 0.049 0.000 1.001 66 M CB 0.898 33.498 32.600 -0.001 0.000 1.626 66 M HN 0.557 nan 8.290 nan 0.000 0.442 67 I N 4.196 124.829 120.570 0.106 0.000 2.362 67 I HA 0.279 4.448 4.170 -0.001 0.000 0.289 67 I C -0.277 175.895 176.117 0.092 0.000 0.994 67 I CA -0.610 60.743 61.300 0.088 0.000 1.158 67 I CB 2.085 40.103 38.000 0.030 0.000 1.315 67 I HN 0.612 nan 8.210 nan 0.000 0.451 68 T N 5.755 120.311 114.554 0.003 0.000 2.729 68 T HA 0.114 4.463 4.350 -0.001 0.000 0.296 68 T C -0.837 173.999 174.700 0.226 0.000 0.928 68 T CA -0.042 62.056 62.100 -0.004 0.000 1.045 68 T CB 0.190 68.828 68.868 -0.385 0.000 0.902 68 T HN 0.356 nan 8.240 nan 0.000 0.500 69 W N 4.563 125.919 121.300 0.092 0.000 2.299 69 W HA 0.376 5.035 4.660 -0.002 0.000 0.319 69 W C -0.568 176.072 176.519 0.202 0.000 1.008 69 W CA -1.649 55.827 57.345 0.219 0.000 1.384 69 W CB 0.213 29.808 29.460 0.225 0.000 1.220 69 W HN 0.601 nan 8.180 nan 0.000 0.402 70 E N 7.263 127.615 120.200 0.253 0.000 2.055 70 E HA 0.174 4.523 4.350 -0.001 0.000 0.274 70 E C -2.036 174.188 176.600 -0.627 0.000 0.949 70 E CA -1.792 54.357 56.400 -0.419 0.000 0.775 70 E CB 1.472 31.198 29.700 0.044 0.000 1.097 70 E HN 0.144 nan 8.360 nan 0.000 0.404 71 P HA 0.022 nan 4.420 nan 0.000 0.219 71 P C -0.216 176.825 177.300 -0.432 0.000 1.832 71 P CA -0.313 62.023 63.100 -1.273 0.000 1.014 71 P CB -0.367 30.036 31.700 -2.162 0.000 1.939 72 W N 1.179 122.491 121.300 0.021 0.000 2.364 72 W HA -0.127 4.531 4.660 -0.002 0.000 0.281 72 W C 1.553 178.046 176.519 -0.044 0.000 1.219 72 W CA 0.930 58.351 57.345 0.128 0.000 1.220 72 W CB -0.766 28.771 29.460 0.128 0.000 1.127 72 W HN 0.236 nan 8.180 nan 0.000 0.556 73 E N -1.984 118.248 120.200 0.052 0.000 2.478 73 E HA 0.020 4.369 4.350 -0.001 0.000 0.194 73 E C -0.784 175.487 176.600 -0.548 0.000 1.045 73 E CA 0.528 56.775 56.400 -0.256 0.000 0.868 73 E CB -0.039 29.437 29.700 -0.374 0.000 0.885 73 E HN 0.178 nan 8.360 nan 0.000 0.505 74 Y N 0.236 120.437 120.300 -0.165 0.000 2.399 74 Y HA 0.223 4.772 4.550 -0.002 0.000 0.327 74 Y C -0.154 175.591 175.900 -0.258 0.000 1.111 74 Y CA -1.824 56.158 58.100 -0.195 0.000 1.047 74 Y CB 0.936 39.252 38.460 -0.240 0.000 1.259 74 Y HN -0.104 nan 8.280 nan 0.000 0.434 75 N N -1.265 117.432 118.700 -0.004 0.000 2.405 75 N HA 0.178 4.917 4.740 -0.001 0.000 0.269 75 N C 0.992 176.461 175.510 -0.069 0.000 1.249 75 N CA 0.038 53.064 53.050 -0.039 0.000 0.974 75 N CB 0.269 38.748 38.487 -0.014 0.000 1.204 75 N HN 0.622 nan 8.380 nan 0.000 0.565 76 T N -3.571 110.955 114.554 -0.046 0.000 2.962 76 T HA -0.061 4.288 4.350 -0.001 0.000 0.270 76 T C 1.592 176.258 174.700 -0.057 0.000 1.088 76 T CA 0.860 62.913 62.100 -0.077 0.000 1.127 76 T CB -0.650 68.211 68.868 -0.011 0.000 0.883 76 T HN 0.227 nan 8.240 nan 0.000 0.493 77 V N 2.325 122.225 119.914 -0.023 0.000 2.323 77 V HA -0.126 3.993 4.120 -0.001 0.000 0.244 77 V C 2.637 178.719 176.094 -0.020 0.000 1.041 77 V CA 1.942 64.231 62.300 -0.019 0.000 1.025 77 V CB -0.604 31.219 31.823 0.000 0.000 0.656 77 V HN 0.444 nan 8.190 nan 0.000 0.451 78 D N 0.317 120.721 120.400 0.007 0.000 2.116 78 D HA -0.184 4.455 4.640 -0.001 0.000 0.193 78 D C 2.052 178.349 176.300 -0.005 0.000 0.998 78 D CA 1.715 55.742 54.000 0.045 0.000 0.836 78 D CB -0.211 40.683 40.800 0.156 0.000 0.951 78 D HN 0.410 nan 8.370 nan 0.000 0.449 79 I N 1.146 121.678 120.570 -0.063 0.000 2.233 79 I HA -0.232 3.937 4.170 -0.001 0.000 0.243 79 I C 2.508 178.581 176.117 -0.074 0.000 1.093 79 I CA 1.016 62.261 61.300 -0.092 0.000 1.380 79 I CB -0.265 37.613 38.000 -0.204 0.000 1.067 79 I HN 0.049 nan 8.210 nan 0.000 0.413 80 K N 0.640 120.972 120.400 -0.113 0.000 2.209 80 K HA -0.143 4.176 4.320 -0.001 0.000 0.204 80 K C 1.307 177.752 176.600 -0.259 0.000 1.048 80 K CA 1.602 57.784 56.287 -0.175 0.000 0.940 80 K CB -0.300 32.126 32.500 -0.124 0.000 0.729 80 K HN 0.225 nan 8.250 nan 0.000 0.451 81 N N 0.400 119.006 118.700 -0.156 0.000 2.398 81 N HA 0.040 4.780 4.740 -0.001 0.000 0.188 81 N C 0.715 176.151 175.510 -0.123 0.000 1.122 81 N CA 1.019 53.989 53.050 -0.133 0.000 0.866 81 N CB 0.906 39.358 38.487 -0.059 0.000 0.970 81 N HN 0.600 nan 8.380 nan 0.000 0.462 82 G N 0.625 109.353 108.800 -0.121 0.000 2.157 82 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.239 82 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.239 82 G C 1.119 176.050 174.900 0.051 0.000 0.982 82 G CA 0.119 45.224 45.100 0.009 0.000 0.650 82 G HN 0.189 nan 8.290 nan 0.000 0.527 83 K N 0.309 120.730 120.400 0.035 0.000 2.365 83 K HA 0.283 4.602 4.320 -0.001 0.000 0.199 83 K C 2.239 178.878 176.600 0.065 0.000 1.045 83 K CA 1.246 57.583 56.287 0.084 0.000 0.962 83 K CB -0.171 32.409 32.500 0.134 0.000 0.759 83 K HN 0.853 nan 8.250 nan 0.000 0.469 84 A N 0.892 123.636 122.820 -0.127 0.000 2.423 84 A HA 0.050 4.369 4.320 -0.001 0.000 0.246 84 A C 0.899 178.463 177.584 -0.033 0.000 1.278 84 A CA 0.016 51.824 52.037 -0.382 0.000 0.903 84 A CB 0.092 18.582 19.000 -0.850 0.000 0.997 84 A HN -0.004 nan 8.150 nan 0.000 0.510 85 D N 0.734 121.164 120.400 0.049 0.000 2.219 85 D HA -0.033 4.606 4.640 -0.001 0.000 0.205 85 D C 2.139 178.464 176.300 0.042 0.000 0.970 85 D CA 1.315 55.353 54.000 0.064 0.000 0.851 85 D CB -0.113 40.753 40.800 0.111 0.000 0.943 85 D HN 0.436 nan 8.370 nan 0.000 0.488 86 A N 0.088 122.955 122.820 0.078 0.000 1.877 86 A HA -0.224 4.096 4.320 -0.001 0.000 0.216 86 A C 2.190 179.823 177.584 0.082 0.000 1.186 86 A CA 1.302 53.384 52.037 0.076 0.000 0.620 86 A CB -1.081 17.983 19.000 0.105 0.000 0.822 86 A HN 0.391 nan 8.150 nan 0.000 0.443 87 Y N 0.482 120.797 120.300 0.026 0.000 2.200 87 Y HA -0.169 4.380 4.550 -0.002 0.000 0.290 87 Y C 1.991 177.884 175.900 -0.010 0.000 1.137 87 Y CA 1.859 59.981 58.100 0.036 0.000 1.163 87 Y CB -0.215 38.305 38.460 0.100 0.000 0.988 87 Y HN 0.266 nan 8.280 nan 0.000 0.518 88 I N -0.411 120.062 120.570 -0.161 0.000 2.179 88 I HA -0.338 3.831 4.170 -0.001 0.000 0.242 88 I C 2.230 178.199 176.117 -0.247 0.000 1.088 88 I CA 1.849 63.044 61.300 -0.176 0.000 1.357 88 I CB -0.784 37.202 38.000 -0.024 0.000 1.051 88 I HN 0.221 nan 8.210 nan 0.000 0.409 89 T N 0.313 114.751 114.554 -0.193 0.000 2.746 89 T HA -0.213 4.136 4.350 -0.001 0.000 0.267 89 T C 2.031 176.569 174.700 -0.269 0.000 1.039 89 T CA 1.332 63.299 62.100 -0.223 0.000 1.142 89 T CB -0.300 68.494 68.868 -0.122 0.000 0.866 89 T HN 0.318 nan 8.240 nan 0.000 0.444 90 R N 0.233 120.601 120.500 -0.220 0.000 2.081 90 R HA -0.058 4.281 4.340 -0.001 0.000 0.235 90 R C 2.436 178.562 176.300 -0.290 0.000 1.131 90 R CA 1.443 57.425 56.100 -0.197 0.000 0.960 90 R CB -0.320 29.917 30.300 -0.106 0.000 0.856 90 R HN 0.269 nan 8.270 nan 0.000 0.436 91 M N 0.542 119.899 119.600 -0.405 0.000 2.117 91 M HA -0.070 4.409 4.480 -0.001 0.000 0.262 91 M C 2.031 177.967 176.300 -0.608 0.000 1.065 91 M CA 2.038 57.074 55.300 -0.440 0.000 1.114 91 M CB -0.299 32.023 32.600 -0.464 0.000 1.361 91 M HN 0.231 nan 8.290 nan 0.000 0.408 92 A N -0.678 121.586 122.820 -0.926 0.000 1.898 92 A HA -0.215 4.104 4.320 -0.001 0.000 0.216 92 A C 2.072 179.289 177.584 -0.611 0.000 1.181 92 A CA 1.856 53.124 52.037 -1.282 0.000 0.620 92 A CB -0.793 17.383 19.000 -1.374 0.000 0.819 92 A HN 0.693 nan 8.150 nan 0.000 0.442 93 Q N -0.442 119.101 119.800 -0.427 0.000 2.084 93 Q HA -0.180 4.159 4.340 -0.001 0.000 0.202 93 Q C 1.473 177.310 176.000 -0.272 0.000 0.978 93 Q CA 1.525 57.163 55.803 -0.275 0.000 0.844 93 Q CB -0.198 28.423 28.738 -0.195 0.000 0.898 93 Q HN 0.595 nan 8.270 nan 0.000 0.426 94 D N 0.125 120.335 120.400 -0.317 0.000 2.144 94 D HA -0.112 4.527 4.640 -0.001 0.000 0.200 94 D C 1.807 177.731 176.300 -0.627 0.000 0.978 94 D CA 1.132 54.918 54.000 -0.358 0.000 0.833 94 D CB -0.072 40.571 40.800 -0.262 0.000 0.961 94 D HN 0.262 nan 8.370 nan 0.000 0.470 95 M N 0.273 119.463 119.600 -0.684 0.000 2.175 95 M HA -0.113 4.367 4.480 -0.001 0.000 0.264 95 M C 2.155 178.277 176.300 -0.298 0.000 1.063 95 M CA 0.948 55.875 55.300 -0.621 0.000 1.119 95 M CB -0.057 32.311 32.600 -0.386 0.000 1.377 95 M HN -0.123 nan 8.290 nan 0.000 0.415 96 K N 1.163 121.419 120.400 -0.240 0.000 2.026 96 K HA -0.144 4.175 4.320 -0.001 0.000 0.208 96 K C 1.841 178.364 176.600 -0.128 0.000 1.048 96 K CA 1.859 58.060 56.287 -0.145 0.000 0.929 96 K CB -0.281 32.140 32.500 -0.132 0.000 0.713 96 K HN 0.278 nan 8.250 nan 0.000 0.439 97 A N 0.405 123.141 122.820 -0.140 0.000 1.908 97 A HA -0.211 4.108 4.320 -0.001 0.000 0.218 97 A C 2.185 179.733 177.584 -0.060 0.000 1.181 97 A CA 1.569 53.553 52.037 -0.089 0.000 0.627 97 A CB -0.968 17.989 19.000 -0.071 0.000 0.818 97 A HN 0.522 nan 8.150 nan 0.000 0.445 98 Y N -0.075 120.085 120.300 -0.233 0.000 2.165 98 Y HA 0.026 4.575 4.550 -0.002 0.000 0.286 98 Y C 2.053 177.854 175.900 -0.166 0.000 1.155 98 Y CA 1.829 59.823 58.100 -0.178 0.000 1.164 98 Y CB -0.380 37.922 38.460 -0.264 0.000 0.978 98 Y HN 0.551 nan 8.280 nan 0.000 0.513 99 G N -0.372 108.340 108.800 -0.147 0.000 2.268 99 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.240 99 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.240 99 G C 0.607 175.385 174.900 -0.203 0.000 1.010 99 G CA 0.307 45.297 45.100 -0.183 0.000 0.618 99 G HN 0.398 nan 8.290 nan 0.000 0.516 100 K N 1.102 121.319 120.400 -0.305 0.000 2.126 100 K HA 0.428 4.747 4.320 -0.001 0.000 0.257 100 K C 0.238 176.735 176.600 -0.172 0.000 1.007 100 K CA -0.440 55.616 56.287 -0.385 0.000 0.928 100 K CB 1.166 33.120 32.500 -0.910 0.000 1.013 100 K HN 0.333 nan 8.250 nan 0.000 0.473 101 E N 2.809 122.971 120.200 -0.064 0.000 2.265 101 E HA 0.072 4.421 4.350 -0.001 0.000 0.272 101 E C -0.975 175.747 176.600 0.204 0.000 1.067 101 E CA -0.080 56.386 56.400 0.111 0.000 0.900 101 E CB 0.309 30.122 29.700 0.188 0.000 1.017 101 E HN 0.327 nan 8.360 nan 0.000 0.431 102 I N 4.811 125.497 120.570 0.193 0.000 2.433 102 I HA 0.262 4.432 4.170 -0.001 0.000 0.292 102 I C -0.791 175.489 176.117 0.271 0.000 1.001 102 I CA -0.970 60.453 61.300 0.205 0.000 1.119 102 I CB 1.087 39.158 38.000 0.119 0.000 1.289 102 I HN 0.503 nan 8.210 nan 0.000 0.438 103 W N 7.136 128.416 121.300 -0.034 0.000 2.335 103 W HA 0.490 5.149 4.660 -0.003 0.000 0.307 103 W C -0.669 175.770 176.519 -0.134 0.000 1.117 103 W CA -0.849 56.442 57.345 -0.090 0.000 1.228 103 W CB 0.793 30.204 29.460 -0.081 0.000 1.240 103 W HN 0.102 nan 8.180 nan 0.000 0.468 104 L N 4.477 125.670 121.223 -0.049 0.000 2.356 104 L HA 0.520 4.860 4.340 -0.001 0.000 0.277 104 L C -0.237 176.688 176.870 0.092 0.000 0.996 104 L CA -1.085 53.686 54.840 -0.115 0.000 0.822 104 L CB 1.468 43.207 42.059 -0.533 0.000 1.256 104 L HN 0.458 nan 8.230 nan 0.000 0.413 105 R N 6.593 127.211 120.500 0.198 0.000 2.477 105 R HA 0.486 4.825 4.340 -0.001 0.000 0.285 105 R C -2.657 173.833 176.300 0.315 0.000 1.415 105 R CA -1.561 54.704 56.100 0.275 0.000 1.446 105 R CB 0.875 31.285 30.300 0.182 0.000 1.110 105 R HN 0.425 nan 8.270 nan 0.000 0.590 106 P HA 0.158 nan 4.420 nan 0.000 0.286 106 P C -0.505 176.849 177.300 0.091 0.000 1.261 106 P CA -0.406 62.830 63.100 0.227 0.000 0.821 106 P CB 1.072 32.866 31.700 0.156 0.000 1.013 107 L N 0.150 121.188 121.223 -0.308 0.000 3.713 107 L HA -0.216 4.123 4.340 -0.001 0.000 0.499 107 L C 1.157 178.210 176.870 0.305 0.000 1.281 107 L CA 0.971 55.484 54.840 -0.545 0.000 0.796 107 L CB -2.783 39.041 42.059 -0.391 0.000 1.535 107 L HN 0.669 nan 8.230 nan 0.000 0.851 108 H N 0.776 119.997 119.070 0.253 0.000 2.597 108 H HA 0.589 5.144 4.556 -0.001 0.000 0.370 108 H C 1.183 176.787 175.328 0.461 0.000 1.281 108 H CA -0.241 56.026 56.048 0.366 0.000 1.422 108 H CB 0.860 30.810 29.762 0.314 0.000 1.524 108 H HN 0.708 nan 8.280 nan 0.000 0.607 109 A N 0.160 123.101 122.820 0.200 0.000 2.783 109 A HA -0.195 4.124 4.320 -0.001 0.000 0.292 109 A C 1.647 179.078 177.584 -0.254 0.000 1.495 109 A CA 1.149 53.184 52.037 -0.004 0.000 0.787 109 A CB -2.208 16.842 19.000 0.083 0.000 1.017 109 A HN 1.383 nan 8.150 nan 0.000 0.516 110 A N 0.420 123.111 122.820 -0.214 0.000 2.167 110 A HA 0.023 4.342 4.320 -0.001 0.000 0.214 110 A C 1.540 178.720 177.584 -0.672 0.000 1.151 110 A CA 1.351 53.134 52.037 -0.423 0.000 0.735 110 A CB -0.423 18.266 19.000 -0.518 0.000 0.802 110 A HN 1.379 nan 8.150 nan 0.000 0.467 111 N N 0.281 118.620 118.700 -0.602 0.000 2.370 111 N HA 0.131 4.871 4.740 -0.001 0.000 0.198 111 N C 0.639 175.874 175.510 -0.458 0.000 1.156 111 N CA 0.747 53.515 53.050 -0.469 0.000 0.839 111 N CB -0.182 38.153 38.487 -0.252 0.000 0.989 111 N HN 0.227 nan 8.380 nan 0.000 0.468 112 G N 0.520 108.891 108.800 -0.715 0.000 2.671 112 G HA2 0.311 4.270 3.960 -0.001 0.000 0.275 112 G HA3 0.311 4.270 3.960 -0.001 0.000 0.275 112 G C -0.257 174.088 174.900 -0.923 0.000 1.368 112 G CA -0.197 44.207 45.100 -1.161 0.000 1.044 112 G HN 0.294 nan 8.290 nan 0.000 0.543 113 D N -2.769 117.085 120.400 -0.909 0.000 2.556 113 D HA 0.039 4.678 4.640 -0.001 0.000 0.237 113 D C 0.900 177.065 176.300 -0.225 0.000 1.296 113 D CA -0.336 53.424 54.000 -0.400 0.000 0.807 113 D CB -0.486 40.194 40.800 -0.200 0.000 1.084 113 D HN 0.610 nan 8.370 nan 0.000 0.510 114 W N -0.639 120.462 121.300 -0.331 0.000 2.993 114 W HA 0.449 5.108 4.660 -0.002 0.000 0.290 114 W C -0.534 175.657 176.519 -0.547 0.000 1.203 114 W CA -0.606 56.502 57.345 -0.395 0.000 1.582 114 W CB -0.217 28.944 29.460 -0.499 0.000 1.033 114 W HN -0.325 nan 8.180 nan 0.000 0.594 115 Y N 2.814 122.659 120.300 -0.760 0.000 2.420 115 Y HA 0.343 4.892 4.550 -0.002 0.000 0.334 115 Y C -1.221 173.786 175.900 -1.489 0.000 1.094 115 Y CA -3.549 53.727 58.100 -1.372 0.000 1.126 115 Y CB 1.140 38.108 38.460 -2.487 0.000 1.217 115 Y HN -0.324 nan 8.280 nan 0.000 0.462 116 P HA -0.082 nan 4.420 nan 0.000 0.242 116 P C 0.270 177.072 177.300 -0.830 0.000 1.197 116 P CA 1.024 63.201 63.100 -1.538 0.000 0.765 116 P CB -0.160 31.078 31.700 -0.769 0.000 0.936 117 W N -1.081 119.913 121.300 -0.511 0.000 3.220 117 W HA 0.654 5.313 4.660 -0.002 0.000 0.328 117 W C 0.140 176.556 176.519 -0.171 0.000 1.205 117 W CA -0.514 56.642 57.345 -0.314 0.000 1.773 117 W CB -0.778 28.476 29.460 -0.343 0.000 1.086 117 W HN -0.149 nan 8.180 nan 0.000 0.622 118 A N 1.126 123.650 122.820 -0.492 0.000 2.322 118 A HA 0.385 4.704 4.320 -0.001 0.000 0.269 118 A C 0.919 178.384 177.584 -0.197 0.000 1.094 118 A CA -0.389 51.430 52.037 -0.363 0.000 0.807 118 A CB 0.628 19.259 19.000 -0.616 0.000 1.047 118 A HN 0.219 nan 8.150 nan 0.000 0.487 119 I N 1.879 122.310 120.570 -0.233 0.000 2.286 119 I HA -0.132 4.037 4.170 -0.001 0.000 0.248 119 I C 2.469 178.490 176.117 -0.160 0.000 1.115 119 I CA 2.209 63.408 61.300 -0.168 0.000 1.392 119 I CB -0.350 37.517 38.000 -0.221 0.000 1.065 119 I HN 0.757 nan 8.210 nan 0.000 0.418 120 G N -1.236 107.423 108.800 -0.236 0.000 2.744 120 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.211 120 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.211 120 G C 0.561 175.369 174.900 -0.153 0.000 1.143 120 G CA -0.191 44.782 45.100 -0.211 0.000 0.788 120 G HN 0.281 nan 8.290 nan 0.000 0.534 121 Y N 2.528 122.665 120.300 -0.272 0.000 2.712 121 Y HA 0.141 4.690 4.550 -0.002 0.000 0.333 121 Y C 1.846 177.654 175.900 -0.152 0.000 1.225 121 Y CA -0.104 57.859 58.100 -0.229 0.000 1.499 121 Y CB 1.061 39.372 38.460 -0.247 0.000 1.288 121 Y HN 0.087 nan 8.280 nan 0.000 0.575 122 S N 0.955 116.243 115.700 -0.687 0.000 2.555 122 S HA -0.132 4.337 4.470 -0.001 0.000 0.230 122 S C 1.786 176.155 174.600 -0.385 0.000 0.978 122 S CA 0.603 58.535 58.200 -0.446 0.000 0.934 122 S CB -0.755 62.213 63.200 -0.386 0.000 0.766 122 S HN 0.736 nan 8.310 nan 0.000 0.533 123 S N 1.594 117.010 115.700 -0.472 0.000 2.481 123 S HA 0.012 4.482 4.470 -0.001 0.000 0.231 123 S C 0.974 175.540 174.600 -0.057 0.000 0.996 123 S CA 0.258 58.363 58.200 -0.158 0.000 0.942 123 S CB -0.429 62.787 63.200 0.026 0.000 0.768 123 S HN 0.413 nan 8.310 nan 0.000 0.520 124 R N -1.095 119.379 120.500 -0.044 0.000 3.954 124 R HA -0.113 4.226 4.340 -0.001 0.000 0.422 124 R C 0.870 177.178 176.300 0.013 0.000 1.091 124 R CA 0.892 56.977 56.100 -0.024 0.000 1.168 124 R CB -3.036 27.238 30.300 -0.045 0.000 1.752 124 R HN 0.506 nan 8.270 nan 0.000 0.547 125 V N 1.139 121.085 119.914 0.054 0.000 2.809 125 V HA -0.018 4.101 4.120 -0.001 0.000 0.256 125 V C 0.630 176.751 176.094 0.045 0.000 1.080 125 V CA 1.224 63.553 62.300 0.049 0.000 1.102 125 V CB -0.027 31.837 31.823 0.068 0.000 0.705 125 V HN 0.303 nan 8.190 nan 0.000 0.475 126 N N 1.703 120.436 118.700 0.055 0.000 2.426 126 N HA 0.354 5.093 4.740 -0.001 0.000 0.275 126 N C -0.142 175.392 175.510 0.041 0.000 1.019 126 N CA 0.372 53.458 53.050 0.060 0.000 0.941 126 N CB 1.644 40.177 38.487 0.075 0.000 1.123 126 N HN 0.539 nan 8.380 nan 0.000 0.486 127 T N -1.310 113.279 114.554 0.058 0.000 2.910 127 T HA 0.335 4.684 4.350 -0.001 0.000 0.287 127 T C 1.062 175.814 174.700 0.086 0.000 1.050 127 T CA -0.741 61.384 62.100 0.041 0.000 1.011 127 T CB 1.216 70.100 68.868 0.027 0.000 1.195 127 T HN 0.142 nan 8.240 nan 0.000 0.540 128 N N 0.658 119.398 118.700 0.066 0.000 2.104 128 N HA -0.114 4.625 4.740 -0.001 0.000 0.190 128 N C 1.562 177.149 175.510 0.129 0.000 1.024 128 N CA 1.486 54.602 53.050 0.110 0.000 0.853 128 N CB -0.413 38.117 38.487 0.072 0.000 1.008 128 N HN 0.687 nan 8.380 nan 0.000 0.424 129 E N -0.392 119.852 120.200 0.073 0.000 2.072 129 E HA -0.087 4.262 4.350 -0.001 0.000 0.191 129 E C 2.170 178.800 176.600 0.049 0.000 0.985 129 E CA 1.591 58.018 56.400 0.046 0.000 0.801 129 E CB -0.505 29.205 29.700 0.018 0.000 0.750 129 E HN 0.587 nan 8.360 nan 0.000 0.452 130 T N -1.728 112.861 114.554 0.059 0.000 2.857 130 T HA -0.183 4.166 4.350 -0.001 0.000 0.266 130 T C 1.943 176.676 174.700 0.055 0.000 1.048 130 T CA 0.959 63.081 62.100 0.036 0.000 1.139 130 T CB -0.599 68.286 68.868 0.029 0.000 0.874 130 T HN 0.236 nan 8.240 nan 0.000 0.455 131 Y N 1.827 122.145 120.300 0.030 0.000 2.114 131 Y HA 0.028 4.577 4.550 -0.002 0.000 0.284 131 Y C 2.172 178.119 175.900 0.078 0.000 1.143 131 Y CA 1.245 59.389 58.100 0.075 0.000 1.135 131 Y CB -0.350 38.186 38.460 0.127 0.000 0.980 131 Y HN 0.151 nan 8.280 nan 0.000 0.499 132 I N 0.020 120.735 120.570 0.241 0.000 2.226 132 I HA -0.343 3.826 4.170 -0.001 0.000 0.245 132 I C 2.624 178.698 176.117 -0.072 0.000 1.100 132 I CA 1.257 62.598 61.300 0.068 0.000 1.374 132 I CB -0.672 37.337 38.000 0.015 0.000 1.057 132 I HN 0.353 nan 8.210 nan 0.000 0.413 133 A N 0.600 123.384 122.820 -0.059 0.000 1.930 133 A HA -0.118 4.201 4.320 -0.001 0.000 0.217 133 A C 2.532 180.064 177.584 -0.087 0.000 1.175 133 A CA 1.699 53.682 52.037 -0.089 0.000 0.627 133 A CB -0.736 18.218 19.000 -0.076 0.000 0.815 133 A HN 0.426 nan 8.150 nan 0.000 0.443 134 A N -1.142 121.611 122.820 -0.111 0.000 1.877 134 A HA -0.055 4.264 4.320 -0.001 0.000 0.216 134 A C 2.099 179.603 177.584 -0.133 0.000 1.186 134 A CA 1.521 53.477 52.037 -0.135 0.000 0.620 134 A CB -0.758 18.099 19.000 -0.238 0.000 0.822 134 A HN 0.605 nan 8.150 nan 0.000 0.443 135 F N 0.348 120.077 119.950 -0.367 0.000 2.102 135 F HA -0.171 4.355 4.527 -0.002 0.000 0.298 135 F C 2.578 178.170 175.800 -0.346 0.000 1.105 135 F CA 1.844 59.633 58.000 -0.350 0.000 1.239 135 F CB -0.080 38.726 39.000 -0.323 0.000 0.991 135 F HN 0.095 nan 8.300 nan 0.000 0.474 136 R N -1.235 119.200 120.500 -0.108 0.000 2.096 136 R HA -0.226 4.113 4.340 -0.001 0.000 0.235 136 R C 2.096 178.329 176.300 -0.113 0.000 1.127 136 R CA 1.612 57.502 56.100 -0.351 0.000 0.968 136 R CB -0.797 29.110 30.300 -0.656 0.000 0.861 136 R HN 0.379 nan 8.270 nan 0.000 0.440 137 H N 0.879 119.856 119.070 -0.154 0.000 2.353 137 H HA -0.035 4.520 4.556 -0.001 0.000 0.300 137 H C 1.845 177.137 175.328 -0.061 0.000 1.090 137 H CA 1.735 57.733 56.048 -0.083 0.000 1.327 137 H CB -0.100 29.619 29.762 -0.071 0.000 1.383 137 H HN 0.075 nan 8.280 nan 0.000 0.508 138 I N -0.800 119.686 120.570 -0.141 0.000 2.142 138 I HA -0.273 3.896 4.170 -0.001 0.000 0.240 138 I C 2.301 178.290 176.117 -0.213 0.000 1.078 138 I CA 1.226 62.436 61.300 -0.149 0.000 1.343 138 I CB -0.330 37.523 38.000 -0.244 0.000 1.046 138 I HN 0.135 nan 8.210 nan 0.000 0.405 139 V N 0.764 120.366 119.914 -0.520 0.000 2.343 139 V HA -0.300 3.819 4.120 -0.001 0.000 0.247 139 V C 2.085 178.138 176.094 -0.069 0.000 1.051 139 V CA 2.005 63.964 62.300 -0.569 0.000 1.036 139 V CB -0.733 30.723 31.823 -0.610 0.000 0.654 139 V HN 0.400 nan 8.190 nan 0.000 0.451 140 D N 0.062 120.452 120.400 -0.017 0.000 2.123 140 D HA -0.143 4.496 4.640 -0.001 0.000 0.196 140 D C 2.040 178.342 176.300 0.004 0.000 0.992 140 D CA 1.414 55.430 54.000 0.026 0.000 0.833 140 D CB -0.213 40.602 40.800 0.025 0.000 0.954 140 D HN 0.415 nan 8.370 nan 0.000 0.455 141 I N -0.185 120.355 120.570 -0.050 0.000 2.252 141 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 141 I C 2.048 178.193 176.117 0.046 0.000 1.102 141 I CA 0.601 61.870 61.300 -0.052 0.000 1.385 141 I CB -0.146 37.778 38.000 -0.127 0.000 1.064 141 I HN -0.113 nan 8.210 nan 0.000 0.414 142 F N 1.196 121.156 119.950 0.016 0.000 2.102 142 F HA -0.178 4.348 4.527 -0.001 0.000 0.298 142 F C 2.690 178.539 175.800 0.082 0.000 1.105 142 F CA 1.518 59.584 58.000 0.110 0.000 1.239 142 F CB -0.552 38.677 39.000 0.382 0.000 0.991 142 F HN -0.109 nan 8.300 nan 0.000 0.474 143 R N -0.213 120.443 120.500 0.260 0.000 2.096 143 R HA -0.114 4.225 4.340 -0.001 0.000 0.235 143 R C 2.376 178.715 176.300 0.065 0.000 1.127 143 R CA 1.177 57.366 56.100 0.148 0.000 0.968 143 R CB -0.805 29.559 30.300 0.107 0.000 0.861 143 R HN 0.264 nan 8.270 nan 0.000 0.440 144 A N 1.268 124.109 122.820 0.035 0.000 2.019 144 A HA -0.115 4.204 4.320 -0.001 0.000 0.219 144 A C 1.439 179.008 177.584 -0.024 0.000 1.164 144 A CA 1.233 53.269 52.037 -0.001 0.000 0.644 144 A CB -0.216 18.774 19.000 -0.016 0.000 0.805 144 A HN 0.279 nan 8.150 nan 0.000 0.449 145 N N -0.923 117.751 118.700 -0.045 0.000 2.268 145 N HA 0.172 4.911 4.740 -0.001 0.000 0.204 145 N C 0.953 176.424 175.510 -0.064 0.000 1.124 145 N CA 0.803 53.801 53.050 -0.086 0.000 0.838 145 N CB 0.564 38.948 38.487 -0.172 0.000 0.994 145 N HN 0.591 nan 8.380 nan 0.000 0.489 146 G N 0.943 109.734 108.800 -0.015 0.000 2.148 146 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.254 146 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.254 146 G C 0.435 175.343 174.900 0.013 0.000 0.981 146 G CA 0.206 45.305 45.100 -0.003 0.000 0.670 146 G HN 0.459 nan 8.290 nan 0.000 0.528 147 A N 0.996 123.846 122.820 0.049 0.000 3.074 147 A HA 0.590 4.909 4.320 -0.001 0.000 0.251 147 A C 1.879 179.546 177.584 0.140 0.000 1.695 147 A CA 1.472 53.562 52.037 0.087 0.000 1.343 147 A CB -0.738 18.347 19.000 0.141 0.000 1.078 147 A HN 1.411 nan 8.150 nan 0.000 0.644 148 T N -0.917 113.687 114.554 0.083 0.000 3.007 148 T HA -0.172 4.177 4.350 -0.001 0.000 0.270 148 T C 1.404 176.138 174.700 0.057 0.000 1.107 148 T CA 1.175 63.323 62.100 0.081 0.000 1.118 148 T CB -0.506 68.391 68.868 0.048 0.000 0.889 148 T HN 0.692 nan 8.240 nan 0.000 0.506 149 N N 1.427 120.148 118.700 0.036 0.000 2.459 149 N HA -0.032 4.707 4.740 -0.001 0.000 0.181 149 N C 0.254 175.772 175.510 0.013 0.000 1.046 149 N CA 0.186 53.251 53.050 0.024 0.000 0.904 149 N CB -0.467 38.016 38.487 -0.007 0.000 0.964 149 N HN 0.350 nan 8.380 nan 0.000 0.444 150 V N 2.060 121.950 119.914 -0.041 0.000 2.406 150 V HA 0.162 4.281 4.120 -0.001 0.000 0.272 150 V C 0.170 176.002 176.094 -0.438 0.000 1.043 150 V CA -0.566 61.583 62.300 -0.252 0.000 0.915 150 V CB 1.127 32.746 31.823 -0.339 0.000 0.988 150 V HN 0.083 nan 8.190 nan 0.000 0.466 151 K N 4.138 124.334 120.400 -0.340 0.000 2.185 151 K HA 0.371 4.691 4.320 -0.001 0.000 0.269 151 K C -0.942 175.405 176.600 -0.422 0.000 0.987 151 K CA -0.275 55.853 56.287 -0.266 0.000 0.865 151 K CB 1.505 33.973 32.500 -0.052 0.000 1.090 151 K HN 0.587 nan 8.250 nan 0.000 0.450 152 W N 1.896 123.254 121.300 0.097 0.000 2.361 152 W HA 0.340 4.999 4.660 -0.001 0.000 0.309 152 W C -0.103 176.577 176.519 0.269 0.000 1.122 152 W CA -0.816 56.630 57.345 0.169 0.000 1.208 152 W CB 1.129 30.725 29.460 0.226 0.000 1.246 152 W HN 0.045 nan 8.180 nan 0.000 0.490 153 V N 5.569 125.794 119.914 0.519 0.000 2.357 153 V HA 0.266 4.385 4.120 -0.001 0.000 0.284 153 V C -0.345 176.116 176.094 0.613 0.000 1.018 153 V CA -1.060 61.517 62.300 0.461 0.000 0.841 153 V CB 0.448 32.438 31.823 0.278 0.000 0.991 153 V HN 0.359 nan 8.190 nan 0.000 0.437 154 F N 5.557 125.763 119.950 0.426 0.000 2.382 154 F HA 0.521 5.047 4.527 -0.002 0.000 0.331 154 F C 0.211 176.211 175.800 0.333 0.000 1.121 154 F CA -0.008 58.208 58.000 0.359 0.000 1.183 154 F CB 0.807 39.933 39.000 0.211 0.000 1.207 154 F HN 0.578 nan 8.300 nan 0.000 0.555 155 N N 3.564 121.844 118.700 -0.700 0.000 2.277 155 N HA 0.587 5.326 4.740 -0.001 0.000 0.286 155 N C -2.062 173.186 175.510 -0.438 0.000 1.140 155 N CA -0.512 52.349 53.050 -0.315 0.000 0.799 155 N CB 2.407 40.956 38.487 0.102 0.000 1.596 155 N HN 0.618 nan 8.380 nan 0.000 0.473 156 V N 0.370 120.239 119.914 -0.074 0.000 2.823 156 V HA 0.557 4.676 4.120 -0.001 0.000 0.312 156 V C 0.034 176.242 176.094 0.190 0.000 1.072 156 V CA -1.102 61.265 62.300 0.112 0.000 0.937 156 V CB 1.579 33.572 31.823 0.282 0.000 1.013 156 V HN 0.764 nan 8.190 nan 0.000 0.430 157 N N 1.666 120.488 118.700 0.203 0.000 2.482 157 N HA 0.047 4.787 4.740 -0.001 0.000 0.260 157 N C 1.433 177.097 175.510 0.257 0.000 1.236 157 N CA 0.257 53.461 53.050 0.257 0.000 0.938 157 N CB 1.602 40.261 38.487 0.287 0.000 1.128 157 N HN 1.148 nan 8.380 nan 0.000 0.448 158 C N 0.684 120.076 119.300 0.154 0.000 2.410 158 C HA 0.061 4.520 4.460 -0.001 0.000 0.281 158 C C 0.228 175.357 174.990 0.232 0.000 1.318 158 C CA 0.046 59.099 59.018 0.059 0.000 1.776 158 C CB -0.799 26.765 27.740 -0.293 0.000 1.942 158 C HN 0.547 nan 8.230 nan 0.000 0.508 159 D N 0.869 121.398 120.400 0.216 0.000 2.457 159 D HA 0.294 4.933 4.640 -0.001 0.000 0.240 159 D C -1.058 175.269 176.300 0.046 0.000 1.041 159 D CA -0.248 53.842 54.000 0.151 0.000 0.861 159 D CB 0.747 41.607 40.800 0.099 0.000 1.394 159 D HN 0.238 nan 8.370 nan 0.000 0.473 160 N N 0.496 119.115 118.700 -0.134 0.000 2.411 160 N HA 0.230 4.969 4.740 -0.001 0.000 0.259 160 N C -0.751 174.671 175.510 -0.148 0.000 1.103 160 N CA -0.068 52.847 53.050 -0.224 0.000 0.954 160 N CB 1.419 39.691 38.487 -0.358 0.000 1.085 160 N HN 0.102 nan 8.380 nan 0.000 0.485 161 V N 0.950 120.769 119.914 -0.158 0.000 2.443 161 V HA 0.802 4.921 4.120 -0.001 0.000 0.293 161 V C 0.553 176.536 176.094 -0.186 0.000 1.021 161 V CA -0.643 61.584 62.300 -0.121 0.000 0.848 161 V CB 0.863 32.702 31.823 0.027 0.000 0.998 161 V HN 0.916 nan 8.190 nan 0.000 0.424 162 G N 4.236 112.943 108.800 -0.156 0.000 2.570 162 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.686 162 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.686 162 G C -0.880 173.931 174.900 -0.150 0.000 1.257 162 G CA -1.049 43.955 45.100 -0.161 0.000 0.846 162 G HN 0.601 nan 8.290 nan 0.000 0.627 163 N N 0.638 119.258 118.700 -0.133 0.000 2.483 163 N HA 0.418 5.158 4.740 -0.001 0.000 0.264 163 N C 1.470 176.910 175.510 -0.117 0.000 1.197 163 N CA 1.722 54.705 53.050 -0.113 0.000 0.927 163 N CB 1.130 39.558 38.487 -0.098 0.000 1.065 163 N HN 2.196 nan 8.380 nan 0.000 0.461 164 G N 0.590 109.327 108.800 -0.105 0.000 2.176 164 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.253 164 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.253 164 G C 0.270 175.098 174.900 -0.120 0.000 0.979 164 G CA 0.626 45.667 45.100 -0.098 0.000 0.641 164 G HN 0.801 nan 8.290 nan 0.000 0.530 165 T N -0.744 113.716 114.554 -0.157 0.000 2.913 165 T HA 0.780 5.129 4.350 -0.001 0.000 0.287 165 T C 0.155 174.744 174.700 -0.186 0.000 1.008 165 T CA 0.568 62.547 62.100 -0.201 0.000 1.067 165 T CB 2.141 70.858 68.868 -0.252 0.000 0.996 165 T HN 1.806 nan 8.240 nan 0.000 0.513 166 S N 0.849 116.451 115.700 -0.163 0.000 2.587 166 S HA 0.395 4.864 4.470 -0.001 0.000 0.269 166 S C -0.291 174.311 174.600 0.003 0.000 1.154 166 S CA -0.929 57.184 58.200 -0.146 0.000 0.824 166 S CB 0.507 63.683 63.200 -0.040 0.000 1.118 166 S HN 0.548 nan 8.310 nan 0.000 0.462 167 Y N 0.364 120.737 120.300 0.122 0.000 2.314 167 Y HA 0.332 4.882 4.550 -0.001 0.000 0.293 167 Y C 1.626 177.647 175.900 0.202 0.000 1.129 167 Y CA 0.890 59.099 58.100 0.182 0.000 1.201 167 Y CB -0.167 38.351 38.460 0.097 0.000 0.999 167 Y HN 0.534 nan 8.280 nan 0.000 0.541 168 L N -2.036 119.327 121.223 0.233 0.000 3.086 168 L HA 0.319 4.658 4.340 -0.001 0.000 0.274 168 L C 2.139 179.042 176.870 0.055 0.000 1.184 168 L CA 0.284 55.156 54.840 0.054 0.000 1.002 168 L CB 0.143 42.166 42.059 -0.061 0.000 1.383 168 L HN 0.089 nan 8.230 nan 0.000 0.582 169 G N 0.426 109.310 108.800 0.140 0.000 2.448 169 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.219 169 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.219 169 G C 1.250 176.233 174.900 0.137 0.000 1.127 169 G CA 0.871 46.038 45.100 0.111 0.000 0.766 169 G HN 0.592 nan 8.290 nan 0.000 0.552 170 H N -2.028 117.063 119.070 0.036 0.000 2.520 170 H HA 0.151 4.707 4.556 -0.002 0.000 0.284 170 H C -0.265 175.136 175.328 0.121 0.000 1.037 170 H CA -1.076 54.977 56.048 0.009 0.000 1.168 170 H CB -0.692 28.862 29.762 -0.346 0.000 1.497 170 H HN 0.259 nan 8.280 nan 0.000 0.547 171 Y N 5.131 125.186 120.300 -0.410 0.000 2.465 171 Y HA 0.180 4.729 4.550 -0.001 0.000 0.331 171 Y C -1.471 174.160 175.900 -0.448 0.000 1.102 171 Y CA -2.642 55.007 58.100 -0.751 0.000 1.358 171 Y CB 1.245 39.220 38.460 -0.808 0.000 1.213 171 Y HN 0.034 nan 8.280 nan 0.000 0.525 172 P HA 0.225 nan 4.420 nan 0.000 0.255 172 P C -0.210 176.702 177.300 -0.646 0.000 1.248 172 P CA 1.000 63.668 63.100 -0.720 0.000 0.807 172 P CB 0.304 31.545 31.700 -0.765 0.000 1.150 173 G N 0.910 109.071 108.800 -1.065 0.000 2.640 173 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.686 173 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.686 173 G C -0.241 174.467 174.900 -0.320 0.000 1.229 173 G CA -0.417 44.421 45.100 -0.436 0.000 0.796 173 G HN -0.124 nan 8.290 nan 0.000 0.654 174 D N -0.044 120.347 120.400 -0.016 0.000 2.218 174 D HA -0.093 4.546 4.640 -0.001 0.000 0.204 174 D C 2.283 178.552 176.300 -0.050 0.000 0.976 174 D CA 1.515 55.530 54.000 0.025 0.000 0.853 174 D CB -0.132 40.696 40.800 0.046 0.000 0.939 174 D HN 0.736 nan 8.370 nan 0.000 0.481 175 N N -1.033 117.610 118.700 -0.096 0.000 2.573 175 N HA -0.162 4.577 4.740 -0.001 0.000 0.187 175 N C 0.525 175.738 175.510 -0.494 0.000 1.107 175 N CA 0.564 53.451 53.050 -0.272 0.000 0.918 175 N CB -0.101 38.180 38.487 -0.343 0.000 0.966 175 N HN 0.243 nan 8.380 nan 0.000 0.448 176 Y N 0.024 120.260 120.300 -0.108 0.000 2.588 176 Y HA 0.415 4.964 4.550 -0.002 0.000 0.247 176 Y C -0.262 175.665 175.900 0.046 0.000 1.157 176 Y CA -0.575 57.477 58.100 -0.081 0.000 1.215 176 Y CB 1.138 39.518 38.460 -0.133 0.000 1.245 176 Y HN -0.108 nan 8.280 nan 0.000 0.534 177 V N 0.411 120.407 119.914 0.136 0.000 2.686 177 V HA 0.207 4.326 4.120 -0.001 0.000 0.306 177 V C -0.261 175.909 176.094 0.127 0.000 1.065 177 V CA -0.796 61.630 62.300 0.211 0.000 0.894 177 V CB 2.281 34.164 31.823 0.099 0.000 1.004 177 V HN 0.144 nan 8.190 nan 0.000 0.424 178 D N 1.962 122.433 120.400 0.119 0.000 2.323 178 D HA 0.121 4.760 4.640 -0.001 0.000 0.218 178 D C -0.572 175.429 176.300 -0.498 0.000 0.973 178 D CA 1.384 55.256 54.000 -0.213 0.000 0.890 178 D CB 0.767 41.417 40.800 -0.251 0.000 1.011 178 D HN 0.518 nan 8.370 nan 0.000 0.499 179 Y N -0.045 120.264 120.300 0.015 0.000 2.524 179 Y HA 0.233 4.782 4.550 -0.002 0.000 0.347 179 Y C 0.540 176.531 175.900 0.152 0.000 1.005 179 Y CA -1.066 57.029 58.100 -0.010 0.000 1.025 179 Y CB 1.802 40.151 38.460 -0.185 0.000 1.275 179 Y HN -0.285 nan 8.280 nan 0.000 0.460 180 T N -1.285 113.458 114.554 0.315 0.000 2.897 180 T HA 0.872 5.221 4.350 -0.001 0.000 0.278 180 T C -0.220 174.643 174.700 0.272 0.000 0.981 180 T CA -0.517 61.809 62.100 0.376 0.000 0.973 180 T CB 1.575 70.647 68.868 0.340 0.000 1.092 180 T HN 0.828 nan 8.240 nan 0.000 0.543 181 S N -0.534 115.307 115.700 0.234 0.000 2.567 181 S HA 0.673 5.143 4.470 -0.001 0.000 0.270 181 S C -1.488 173.206 174.600 0.157 0.000 1.152 181 S CA -1.118 57.182 58.200 0.167 0.000 0.835 181 S CB 0.727 64.016 63.200 0.149 0.000 1.115 181 S HN 0.845 nan 8.310 nan 0.000 0.459 182 I N 1.424 122.097 120.570 0.172 0.000 2.582 182 I HA 0.528 4.698 4.170 -0.001 0.000 0.292 182 I C -1.369 174.924 176.117 0.292 0.000 1.066 182 I CA -0.638 60.803 61.300 0.234 0.000 1.053 182 I CB 2.184 40.376 38.000 0.320 0.000 1.241 182 I HN 0.560 nan 8.210 nan 0.000 0.421 183 D N 3.467 124.039 120.400 0.287 0.000 2.342 183 D HA 0.818 5.457 4.640 -0.001 0.000 0.243 183 D C -0.179 176.177 176.300 0.094 0.000 1.019 183 D CA -0.154 54.000 54.000 0.257 0.000 0.864 183 D CB 2.404 43.386 40.800 0.302 0.000 1.315 183 D HN 0.834 nan 8.370 nan 0.000 0.468 184 G N -0.028 108.697 108.800 -0.124 0.000 2.489 184 G HA2 0.488 4.447 3.960 -0.001 0.000 0.291 184 G HA3 0.488 4.447 3.960 -0.001 0.000 0.291 184 G C -2.174 172.342 174.900 -0.640 0.000 1.487 184 G CA -0.697 44.152 45.100 -0.418 0.000 0.795 184 G HN 0.267 nan 8.290 nan 0.000 0.513 185 Y N -0.345 119.751 120.300 -0.339 0.000 2.524 185 Y HA 0.518 5.067 4.550 -0.001 0.000 0.347 185 Y C 0.004 175.696 175.900 -0.346 0.000 1.005 185 Y CA -1.058 56.708 58.100 -0.557 0.000 1.025 185 Y CB 2.634 40.298 38.460 -1.326 0.000 1.275 185 Y HN 0.553 nan 8.280 nan 0.000 0.460 186 N N 1.702 120.251 118.700 -0.250 0.000 2.439 186 N HA 0.062 4.801 4.740 -0.001 0.000 0.243 186 N C -0.446 174.950 175.510 -0.191 0.000 1.088 186 N CA -0.444 52.427 53.050 -0.300 0.000 0.940 186 N CB 0.267 38.250 38.487 -0.840 0.000 1.180 186 N HN 0.661 nan 8.380 nan 0.000 0.505 187 W N 3.461 124.788 121.300 0.045 0.000 2.699 187 W HA 0.227 4.887 4.660 -0.000 0.000 0.249 187 W C 1.768 178.228 176.519 -0.098 0.000 1.280 187 W CA 0.683 58.062 57.345 0.057 0.000 1.345 187 W CB -0.456 29.022 29.460 0.030 0.000 1.128 187 W HN 0.752 nan 8.180 nan 0.000 0.642 188 G N 0.805 109.639 108.800 0.057 0.000 2.578 188 G HA2 -0.405 3.554 3.960 -0.001 0.000 0.284 188 G HA3 -0.405 3.554 3.960 -0.001 0.000 0.284 188 G C 0.767 175.778 174.900 0.184 0.000 1.283 188 G CA 1.193 46.439 45.100 0.242 0.000 0.944 188 G HN 0.354 nan 8.290 nan 0.000 0.558 189 T N -2.285 112.367 114.554 0.164 0.000 3.278 189 T HA 0.341 4.690 4.350 -0.001 0.000 0.251 189 T C 2.025 176.679 174.700 -0.076 0.000 1.039 189 T CA 1.434 63.552 62.100 0.030 0.000 0.935 189 T CB -0.307 68.588 68.868 0.046 0.000 1.034 189 T HN 1.552 nan 8.240 nan 0.000 0.575 190 T N -1.218 113.282 114.554 -0.090 0.000 3.035 190 T HA 0.022 4.372 4.350 -0.001 0.000 0.268 190 T C 0.727 175.266 174.700 -0.268 0.000 1.109 190 T CA 0.314 62.326 62.100 -0.147 0.000 1.119 190 T CB -0.172 68.616 68.868 -0.132 0.000 0.900 190 T HN 0.278 nan 8.240 nan 0.000 0.503 191 Q N 1.791 121.293 119.800 -0.496 0.000 2.271 191 Q HA 0.405 4.744 4.340 -0.001 0.000 0.258 191 Q C 1.148 176.708 176.000 -0.732 0.000 0.936 191 Q CA -0.007 55.285 55.803 -0.851 0.000 0.909 191 Q CB 1.843 29.421 28.738 -1.935 0.000 1.253 191 Q HN 0.499 nan 8.270 nan 0.000 0.440 192 S N 1.875 117.305 115.700 -0.451 0.000 2.474 192 S HA -0.096 4.374 4.470 -0.001 0.000 0.235 192 S C 1.294 175.821 174.600 -0.122 0.000 0.997 192 S CA 0.405 58.473 58.200 -0.221 0.000 0.949 192 S CB -0.334 62.801 63.200 -0.107 0.000 0.766 192 S HN 0.787 nan 8.310 nan 0.000 0.517 193 W N 1.773 123.011 121.300 -0.102 0.000 2.364 193 W HA 0.237 4.896 4.660 -0.002 0.000 0.281 193 W C 1.200 177.670 176.519 -0.082 0.000 1.219 193 W CA 0.399 57.681 57.345 -0.106 0.000 1.220 193 W CB -1.587 27.782 29.460 -0.152 0.000 1.127 193 W HN 0.640 nan 8.180 nan 0.000 0.556 194 G N 1.281 110.045 108.800 -0.060 0.000 2.247 194 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.111 194 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.111 194 G C 0.123 174.997 174.900 -0.043 0.000 1.045 194 G CA -0.232 44.855 45.100 -0.022 0.000 0.715 194 G HN 0.411 nan 8.290 nan 0.000 0.485 195 S N -0.516 114.947 115.700 -0.396 0.000 2.568 195 S HA 0.561 5.030 4.470 -0.001 0.000 0.282 195 S C 0.233 174.806 174.600 -0.045 0.000 1.338 195 S CA 0.595 58.610 58.200 -0.310 0.000 1.045 195 S CB 1.568 64.317 63.200 -0.753 0.000 0.873 195 S HN 1.453 nan 8.310 nan 0.000 0.516 196 Q N 2.358 122.216 119.800 0.097 0.000 2.399 196 Q HA 0.386 4.725 4.340 -0.001 0.000 0.276 196 Q C -1.040 175.108 176.000 0.246 0.000 1.098 196 Q CA -1.163 54.742 55.803 0.170 0.000 0.827 196 Q CB 0.898 29.742 28.738 0.177 0.000 1.386 196 Q HN 0.863 nan 8.270 nan 0.000 0.443 197 W N 2.571 123.944 121.300 0.122 0.000 2.264 197 W HA 0.110 4.768 4.660 -0.003 0.000 0.331 197 W C -1.090 175.559 176.519 0.216 0.000 1.364 197 W CA 0.690 58.131 57.345 0.161 0.000 1.253 197 W CB 0.902 30.448 29.460 0.145 0.000 1.215 197 W HN 0.764 nan 8.180 nan 0.000 0.561 198 Q N 3.802 123.561 119.800 -0.068 0.000 2.347 198 Q HA 0.177 4.516 4.340 -0.001 0.000 0.271 198 Q C 0.011 176.170 176.000 0.265 0.000 1.064 198 Q CA -0.627 55.266 55.803 0.151 0.000 0.800 198 Q CB 2.426 31.258 28.738 0.156 0.000 1.304 198 Q HN 0.484 nan 8.270 nan 0.000 0.438 199 S N 0.735 116.661 115.700 0.377 0.000 2.600 199 S HA 0.133 4.602 4.470 -0.001 0.000 0.265 199 S C 0.746 175.532 174.600 0.309 0.000 1.325 199 S CA -0.504 57.918 58.200 0.369 0.000 1.002 199 S CB 0.393 63.740 63.200 0.244 0.000 0.921 199 S HN 0.699 nan 8.310 nan 0.000 0.554 200 F N 1.174 121.013 119.950 -0.184 0.000 2.120 200 F HA -0.193 4.335 4.527 0.002 0.000 0.300 200 F C 2.010 177.879 175.800 0.116 0.000 1.095 200 F CA 2.341 60.289 58.000 -0.087 0.000 1.249 200 F CB -0.417 38.253 39.000 -0.551 0.000 0.995 200 F HN 0.653 nan 8.300 nan 0.000 0.480 201 D N -0.041 120.513 120.400 0.257 0.000 2.097 201 D HA -0.206 4.433 4.640 -0.001 0.000 0.195 201 D C 2.220 178.631 176.300 0.184 0.000 0.989 201 D CA 1.591 55.759 54.000 0.281 0.000 0.827 201 D CB -0.438 40.519 40.800 0.262 0.000 0.966 201 D HN 0.500 nan 8.370 nan 0.000 0.456 202 Q N 0.098 119.995 119.800 0.162 0.000 2.170 202 Q HA -0.098 4.241 4.340 -0.001 0.000 0.203 202 Q C 2.384 178.425 176.000 0.068 0.000 0.976 202 Q CA 0.744 56.628 55.803 0.135 0.000 0.858 202 Q CB 0.151 28.988 28.738 0.166 0.000 0.907 202 Q HN 0.163 nan 8.270 nan 0.000 0.433 203 V N -0.423 119.492 119.914 0.002 0.000 2.270 203 V HA -0.194 3.925 4.120 -0.001 0.000 0.245 203 V C 1.470 177.336 176.094 -0.380 0.000 1.043 203 V CA 1.726 63.892 62.300 -0.222 0.000 1.014 203 V CB -0.328 31.269 31.823 -0.377 0.000 0.645 203 V HN 0.273 nan 8.190 nan 0.000 0.447 204 F N -0.862 118.936 119.950 -0.253 0.000 2.731 204 F HA 0.178 4.705 4.527 -0.000 0.000 0.298 204 F C 2.460 178.303 175.800 0.072 0.000 1.106 204 F CA 0.772 58.634 58.000 -0.231 0.000 1.329 204 F CB -0.060 38.491 39.000 -0.749 0.000 1.100 204 F HN 0.008 nan 8.300 nan 0.000 0.592 205 S N 0.433 116.302 115.700 0.281 0.000 2.383 205 S HA -0.144 4.325 4.470 -0.001 0.000 0.227 205 S C 2.262 176.977 174.600 0.192 0.000 1.026 205 S CA 1.329 59.704 58.200 0.292 0.000 0.981 205 S CB -0.016 63.306 63.200 0.204 0.000 0.818 205 S HN 0.316 nan 8.310 nan 0.000 0.472 206 R N 0.689 121.268 120.500 0.132 0.000 2.075 206 R HA 0.061 4.400 4.340 -0.001 0.000 0.232 206 R C 2.661 178.903 176.300 -0.096 0.000 1.126 206 R CA 1.371 57.529 56.100 0.097 0.000 0.963 206 R CB -0.574 29.839 30.300 0.189 0.000 0.858 206 R HN 0.470 nan 8.270 nan 0.000 0.435 207 A N 0.121 122.812 122.820 -0.215 0.000 1.930 207 A HA -0.205 4.114 4.320 -0.001 0.000 0.217 207 A C 1.971 179.402 177.584 -0.255 0.000 1.175 207 A CA 1.114 52.764 52.037 -0.644 0.000 0.627 207 A CB -0.645 18.151 19.000 -0.340 0.000 0.815 207 A HN 0.453 nan 8.150 nan 0.000 0.443 208 Y N 0.306 120.570 120.300 -0.061 0.000 2.200 208 Y HA -0.201 4.349 4.550 -0.000 0.000 0.290 208 Y C 2.536 178.394 175.900 -0.070 0.000 1.137 208 Y CA 2.059 60.168 58.100 0.014 0.000 1.163 208 Y CB -0.116 38.444 38.460 0.167 0.000 0.988 208 Y HN 0.288 nan 8.280 nan 0.000 0.518 209 Q N 0.090 119.881 119.800 -0.014 0.000 2.135 209 Q HA -0.182 4.158 4.340 -0.001 0.000 0.204 209 Q C 2.497 178.397 176.000 -0.166 0.000 0.981 209 Q CA 1.494 57.247 55.803 -0.084 0.000 0.856 209 Q CB -0.755 27.985 28.738 0.003 0.000 0.902 209 Q HN 0.626 nan 8.270 nan 0.000 0.425 210 A N 0.532 123.239 122.820 -0.189 0.000 1.872 210 A HA -0.075 4.244 4.320 -0.001 0.000 0.214 210 A C 2.191 179.647 177.584 -0.213 0.000 1.187 210 A CA 0.861 52.803 52.037 -0.158 0.000 0.614 210 A CB -0.625 18.283 19.000 -0.152 0.000 0.826 210 A HN 0.313 nan 8.150 nan 0.000 0.442 211 L N -0.667 120.398 121.223 -0.263 0.000 2.291 211 L HA -0.103 4.236 4.340 -0.001 0.000 0.214 211 L C 2.848 179.524 176.870 -0.324 0.000 1.120 211 L CA 0.697 55.387 54.840 -0.250 0.000 0.799 211 L CB -0.415 41.552 42.059 -0.153 0.000 0.925 211 L HN 0.448 nan 8.230 nan 0.000 0.446 212 A N -0.970 121.573 122.820 -0.462 0.000 2.121 212 A HA -0.097 4.222 4.320 -0.001 0.000 0.218 212 A C 2.218 179.644 177.584 -0.264 0.000 1.154 212 A CA 1.289 53.039 52.037 -0.478 0.000 0.679 212 A CB -0.254 18.359 19.000 -0.645 0.000 0.795 212 A HN 0.330 nan 8.150 nan 0.000 0.458 213 S N -0.219 115.345 115.700 -0.226 0.000 2.605 213 S HA 0.270 4.739 4.470 -0.001 0.000 0.217 213 S C 0.186 174.678 174.600 -0.180 0.000 0.958 213 S CA -0.096 58.003 58.200 -0.168 0.000 0.919 213 S CB -0.159 62.959 63.200 -0.137 0.000 0.780 213 S HN 0.347 nan 8.310 nan 0.000 0.507 214 I N 2.472 122.912 120.570 -0.216 0.000 2.377 214 I HA 0.254 4.423 4.170 -0.001 0.000 0.293 214 I C -0.178 175.853 176.117 -0.144 0.000 0.987 214 I CA -0.746 60.421 61.300 -0.222 0.000 1.185 214 I CB 1.083 38.868 38.000 -0.358 0.000 1.341 214 I HN 0.013 nan 8.210 nan 0.000 0.455 215 N N 6.106 124.746 118.700 -0.101 0.000 3.210 215 N HA 0.082 4.821 4.740 -0.001 0.000 0.314 215 N C -0.508 174.967 175.510 -0.058 0.000 1.291 215 N CA 0.037 53.046 53.050 -0.069 0.000 1.202 215 N CB 0.168 38.623 38.487 -0.053 0.000 1.475 215 N HN 0.277 nan 8.380 nan 0.000 0.554 216 K N 0.643 121.007 120.400 -0.059 0.000 2.477 216 K HA 0.495 4.814 4.320 -0.001 0.000 0.255 216 K C -2.763 173.827 176.600 -0.017 0.000 0.952 216 K CA -1.951 54.306 56.287 -0.051 0.000 0.826 216 K CB 1.823 34.312 32.500 -0.019 0.000 1.331 216 K HN -0.057 nan 8.250 nan 0.000 0.437 217 P HA 0.360 nan 4.420 nan 0.000 0.274 217 P C -0.369 177.043 177.300 0.187 0.000 1.231 217 P CA -0.286 62.874 63.100 0.100 0.000 0.790 217 P CB 0.596 32.382 31.700 0.143 0.000 0.951 218 I N 1.728 122.408 120.570 0.183 0.000 2.474 218 I HA 0.427 4.596 4.170 -0.001 0.000 0.294 218 I C 0.211 176.410 176.117 0.138 0.000 1.005 218 I CA -0.901 60.504 61.300 0.175 0.000 1.113 218 I CB 1.526 39.633 38.000 0.180 0.000 1.289 218 I HN 0.100 nan 8.210 nan 0.000 0.436 219 I N 5.760 126.391 120.570 0.102 0.000 2.404 219 I HA 0.321 4.490 4.170 -0.001 0.000 0.293 219 I C -0.325 175.807 176.117 0.025 0.000 0.992 219 I CA -0.809 60.517 61.300 0.044 0.000 1.149 219 I CB 1.859 39.865 38.000 0.010 0.000 1.315 219 I HN 0.290 nan 8.210 nan 0.000 0.446 220 I N 5.656 126.187 120.570 -0.066 0.000 2.294 220 I HA 0.149 4.318 4.170 -0.001 0.000 0.295 220 I C 1.237 177.354 176.117 0.000 0.000 1.098 220 I CA 0.322 61.533 61.300 -0.149 0.000 1.277 220 I CB 0.516 38.169 38.000 -0.578 0.000 1.434 220 I HN 0.731 nan 8.210 nan 0.000 0.498 221 A N 5.891 128.757 122.820 0.076 0.000 2.030 221 A HA 0.114 4.433 4.320 -0.001 0.000 0.215 221 A C 0.782 178.472 177.584 0.176 0.000 1.164 221 A CA 0.631 52.706 52.037 0.063 0.000 0.697 221 A CB 0.196 19.218 19.000 0.037 0.000 0.827 221 A HN 0.694 nan 8.150 nan 0.000 0.457 222 E N -1.012 119.332 120.200 0.240 0.000 2.294 222 E HA 0.524 4.873 4.350 -0.001 0.000 0.272 222 E C -1.586 175.021 176.600 0.011 0.000 0.896 222 E CA -0.417 56.134 56.400 0.251 0.000 0.802 222 E CB 1.605 31.460 29.700 0.257 0.000 1.267 222 E HN 0.464 nan 8.360 nan 0.000 0.406 223 F N 1.286 120.975 119.950 -0.436 0.000 2.693 223 F HA 0.923 5.448 4.527 -0.003 0.000 0.309 223 F C -1.394 173.725 175.800 -1.134 0.000 1.129 223 F CA -0.736 56.764 58.000 -0.834 0.000 0.948 223 F CB 1.330 40.222 39.000 -0.181 0.000 1.315 223 F HN 0.516 nan 8.300 nan 0.000 0.447 224 A N 1.242 123.205 122.820 -1.427 0.000 2.483 224 A HA 0.748 5.067 4.320 -0.001 0.000 0.294 224 A C -1.764 175.315 177.584 -0.841 0.000 1.077 224 A CA -0.258 50.788 52.037 -1.650 0.000 0.633 224 A CB 1.054 19.424 19.000 -1.051 0.000 1.318 224 A HN 1.391 nan 8.150 nan 0.000 0.455 225 S N -0.820 114.605 115.700 -0.458 0.000 2.536 225 S HA 0.741 5.210 4.470 -0.001 0.000 0.287 225 S C 0.052 174.659 174.600 0.011 0.000 1.101 225 S CA 0.229 58.095 58.200 -0.557 0.000 0.950 225 S CB 1.387 63.813 63.200 -1.289 0.000 1.056 225 S HN 2.243 nan 8.310 nan 0.000 0.481 226 A N 2.527 125.277 122.820 -0.116 0.000 2.327 226 A HA 0.451 4.770 4.320 -0.001 0.000 0.255 226 A C 0.942 178.571 177.584 0.076 0.000 1.099 226 A CA -0.095 51.868 52.037 -0.123 0.000 0.801 226 A CB 0.059 18.959 19.000 -0.167 0.000 1.062 226 A HN 0.920 nan 8.150 nan 0.000 0.496 227 E N -0.434 119.833 120.200 0.113 0.000 2.340 227 E HA 0.062 4.411 4.350 -0.001 0.000 0.194 227 E C -0.074 176.679 176.600 0.255 0.000 0.996 227 E CA 0.427 56.951 56.400 0.206 0.000 0.869 227 E CB 0.101 29.858 29.700 0.095 0.000 0.835 227 E HN 0.502 nan 8.360 nan 0.000 0.493 228 I N 0.463 121.175 120.570 0.236 0.000 2.336 228 I HA 0.293 4.462 4.170 -0.001 0.000 0.292 228 I C 1.214 177.488 176.117 0.262 0.000 0.991 228 I CA -0.064 61.327 61.300 0.152 0.000 1.227 228 I CB 0.728 38.761 38.000 0.055 0.000 1.366 228 I HN 0.151 nan 8.210 nan 0.000 0.466 229 G N 3.918 112.751 108.800 0.056 0.000 2.192 229 G HA2 0.045 4.005 3.960 -0.001 0.000 0.193 229 G HA3 0.045 4.005 3.960 -0.001 0.000 0.193 229 G C 0.277 174.831 174.900 -0.576 0.000 0.999 229 G CA -0.142 44.961 45.100 0.005 0.000 0.659 229 G HN 1.274 nan 8.290 nan 0.000 0.503 230 G N -0.692 107.458 108.800 -1.084 0.000 2.341 230 G HA2 0.493 4.453 3.960 -0.001 0.000 0.299 230 G HA3 0.493 4.453 3.960 -0.001 0.000 0.299 230 G C -1.748 172.590 174.900 -0.937 0.000 1.274 230 G CA 0.169 44.243 45.100 -1.711 0.000 0.853 230 G HN 0.893 nan 8.290 nan 0.000 0.493 231 N N 0.288 118.702 118.700 -0.476 0.000 2.527 231 N HA 0.205 4.944 4.740 -0.001 0.000 0.236 231 N C 0.940 176.702 175.510 0.421 0.000 0.999 231 N CA -0.467 52.600 53.050 0.029 0.000 0.935 231 N CB 1.644 40.165 38.487 0.056 0.000 1.132 231 N HN 0.662 nan 8.380 nan 0.000 0.511 232 K N 3.160 123.841 120.400 0.470 0.000 2.097 232 K HA -0.080 4.239 4.320 -0.001 0.000 0.206 232 K C 1.518 178.418 176.600 0.500 0.000 1.049 232 K CA 1.349 57.978 56.287 0.571 0.000 0.933 232 K CB 0.026 32.766 32.500 0.400 0.000 0.717 232 K HN 0.538 nan 8.250 nan 0.000 0.442 233 A N 1.660 124.685 122.820 0.341 0.000 1.865 233 A HA -0.223 4.096 4.320 -0.001 0.000 0.217 233 A C 2.176 179.950 177.584 0.318 0.000 1.191 233 A CA 1.834 54.039 52.037 0.280 0.000 0.623 233 A CB -0.655 18.451 19.000 0.178 0.000 0.826 233 A HN 0.431 nan 8.150 nan 0.000 0.444 234 R N -2.079 118.610 120.500 0.316 0.000 2.115 234 R HA -0.185 4.154 4.340 -0.001 0.000 0.230 234 R C 2.009 178.547 176.300 0.396 0.000 1.111 234 R CA 1.517 57.791 56.100 0.291 0.000 0.976 234 R CB -0.392 30.049 30.300 0.234 0.000 0.870 234 R HN 0.723 nan 8.270 nan 0.000 0.445 235 W N 1.016 122.533 121.300 0.363 0.000 2.338 235 W HA -0.165 4.495 4.660 0.000 0.000 0.304 235 W C 1.598 178.337 176.519 0.367 0.000 1.212 235 W CA 1.550 59.139 57.345 0.408 0.000 1.264 235 W CB -0.117 29.644 29.460 0.502 0.000 1.142 235 W HN 0.031 nan 8.180 nan 0.000 0.512 236 I N -0.260 120.776 120.570 0.777 0.000 2.142 236 I HA -0.354 3.815 4.170 -0.001 0.000 0.240 236 I C 2.387 178.743 176.117 0.398 0.000 1.078 236 I CA 1.883 63.589 61.300 0.676 0.000 1.343 236 I CB -1.065 37.274 38.000 0.565 0.000 1.046 236 I HN -0.114 nan 8.210 nan 0.000 0.405 237 T N 0.178 114.892 114.554 0.266 0.000 2.684 237 T HA -0.219 4.130 4.350 -0.001 0.000 0.267 237 T C 1.725 176.482 174.700 0.096 0.000 1.036 237 T CA 1.565 63.757 62.100 0.153 0.000 1.148 237 T CB -0.303 68.635 68.868 0.117 0.000 0.863 237 T HN 0.427 nan 8.240 nan 0.000 0.436 238 E N 0.733 120.970 120.200 0.061 0.000 2.152 238 E HA 0.055 4.404 4.350 -0.001 0.000 0.192 238 E C 2.540 179.021 176.600 -0.198 0.000 0.983 238 E CA 0.684 57.062 56.400 -0.037 0.000 0.818 238 E CB -0.157 29.540 29.700 -0.006 0.000 0.758 238 E HN 0.479 nan 8.360 nan 0.000 0.467 239 A N 0.724 123.346 122.820 -0.331 0.000 1.873 239 A HA -0.184 4.136 4.320 -0.001 0.000 0.215 239 A C 1.812 178.935 177.584 -0.768 0.000 1.186 239 A CA 1.199 52.796 52.037 -0.735 0.000 0.616 239 A CB -0.796 17.768 19.000 -0.728 0.000 0.823 239 A HN 0.241 nan 8.150 nan 0.000 0.442 240 Y N 0.708 120.823 120.300 -0.309 0.000 2.242 240 Y HA -0.186 4.363 4.550 -0.002 0.000 0.291 240 Y C 2.522 178.276 175.900 -0.244 0.000 1.137 240 Y CA 1.534 59.482 58.100 -0.254 0.000 1.181 240 Y CB -0.284 38.107 38.460 -0.115 0.000 0.989 240 Y HN 0.313 nan 8.280 nan 0.000 0.527 241 N N -0.471 118.195 118.700 -0.058 0.000 2.069 241 N HA -0.169 4.570 4.740 -0.001 0.000 0.191 241 N C 1.990 177.427 175.510 -0.123 0.000 1.031 241 N CA 1.667 54.678 53.050 -0.065 0.000 0.852 241 N CB -0.654 37.814 38.487 -0.031 0.000 1.018 241 N HN 0.183 nan 8.380 nan 0.000 0.423 242 S N 1.034 116.604 115.700 -0.216 0.000 2.370 242 S HA -0.020 4.449 4.470 -0.001 0.000 0.226 242 S C 2.108 176.600 174.600 -0.180 0.000 1.033 242 S CA 0.668 58.769 58.200 -0.165 0.000 1.011 242 S CB -0.235 62.842 63.200 -0.206 0.000 0.852 242 S HN 0.275 nan 8.310 nan 0.000 0.457 243 I N 1.080 121.333 120.570 -0.529 0.000 2.163 243 I HA -0.237 3.932 4.170 -0.001 0.000 0.243 243 I C 2.626 178.654 176.117 -0.148 0.000 1.085 243 I CA 1.394 62.422 61.300 -0.453 0.000 1.347 243 I CB -0.265 37.327 38.000 -0.681 0.000 1.044 243 I HN 0.183 nan 8.210 nan 0.000 0.408 244 R N -0.410 120.018 120.500 -0.120 0.000 2.153 244 R HA -0.043 4.296 4.340 -0.001 0.000 0.218 244 R C 2.175 178.463 176.300 -0.020 0.000 1.072 244 R CA 1.476 57.550 56.100 -0.043 0.000 0.990 244 R CB -0.213 30.074 30.300 -0.022 0.000 0.889 244 R HN 0.349 nan 8.270 nan 0.000 0.452 245 T N -0.576 113.965 114.554 -0.021 0.000 2.901 245 T HA -0.032 4.317 4.350 -0.001 0.000 0.252 245 T C 1.628 176.320 174.700 -0.014 0.000 1.035 245 T CA 1.377 63.471 62.100 -0.010 0.000 1.142 245 T CB 0.208 69.071 68.868 -0.007 0.000 0.869 245 T HN 0.300 nan 8.240 nan 0.000 0.442 246 S N -0.664 115.030 115.700 -0.010 0.000 2.733 246 S HA 0.261 4.730 4.470 -0.001 0.000 0.247 246 S C -0.002 174.383 174.600 -0.359 0.000 1.043 246 S CA -0.638 57.486 58.200 -0.127 0.000 1.066 246 S CB -0.252 62.854 63.200 -0.156 0.000 1.045 246 S HN 0.460 nan 8.310 nan 0.000 0.586 247 Y N 2.759 122.874 120.300 -0.308 0.000 2.723 247 Y HA 0.438 4.986 4.550 -0.003 0.000 0.374 247 Y C 0.774 176.577 175.900 -0.162 0.000 1.062 247 Y CA -0.952 56.810 58.100 -0.563 0.000 1.321 247 Y CB -0.448 37.654 38.460 -0.597 0.000 1.405 247 Y HN 0.228 nan 8.280 nan 0.000 0.583 248 N N 0.267 119.012 118.700 0.075 0.000 2.453 248 N HA -0.114 4.625 4.740 -0.001 0.000 0.183 248 N C 1.276 176.879 175.510 0.155 0.000 1.041 248 N CA 0.818 53.929 53.050 0.102 0.000 0.900 248 N CB 0.091 38.620 38.487 0.070 0.000 0.961 248 N HN 0.359 nan 8.380 nan 0.000 0.443 249 K N 0.269 120.834 120.400 0.275 0.000 2.432 249 K HA 0.100 4.419 4.320 -0.001 0.000 0.196 249 K C -0.199 176.529 176.600 0.214 0.000 1.038 249 K CA 0.140 56.556 56.287 0.215 0.000 0.986 249 K CB 0.423 33.025 32.500 0.171 0.000 0.782 249 K HN 0.001 nan 8.250 nan 0.000 0.485 250 V N 2.664 122.720 119.914 0.236 0.000 2.572 250 V HA -0.032 4.087 4.120 -0.001 0.000 0.291 250 V C 0.958 177.110 176.094 0.097 0.000 1.039 250 V CA 0.213 62.600 62.300 0.145 0.000 1.055 250 V CB 0.769 32.629 31.823 0.060 0.000 0.969 250 V HN 0.215 nan 8.190 nan 0.000 0.482 251 I N 2.134 122.767 120.570 0.106 0.000 4.139 251 I HA 0.735 4.905 4.170 -0.001 0.000 0.335 251 I C 0.596 176.782 176.117 0.115 0.000 1.327 251 I CA 0.185 61.556 61.300 0.118 0.000 1.112 251 I CB 0.216 38.317 38.000 0.167 0.000 1.058 251 I HN 0.470 nan 8.210 nan 0.000 0.396 252 A N 1.014 123.887 122.820 0.087 0.000 2.547 252 A HA 0.920 5.239 4.320 -0.001 0.000 0.297 252 A C -1.119 176.494 177.584 0.049 0.000 1.056 252 A CA -0.074 52.026 52.037 0.105 0.000 0.688 252 A CB 1.167 20.268 19.000 0.169 0.000 1.282 252 A HN 0.484 nan 8.150 nan 0.000 0.400 253 A N 1.205 124.093 122.820 0.113 0.000 2.311 253 A HA 0.658 4.978 4.320 -0.001 0.000 0.306 253 A C -1.033 176.804 177.584 0.422 0.000 1.189 253 A CA -0.434 51.675 52.037 0.121 0.000 0.791 253 A CB 0.992 20.043 19.000 0.085 0.000 1.172 253 A HN 1.404 nan 8.150 nan 0.000 0.481 254 V N 4.078 124.266 119.914 0.456 0.000 2.304 254 V HA 0.205 4.324 4.120 -0.001 0.000 0.278 254 V C -0.067 176.444 176.094 0.695 0.000 1.018 254 V CA -0.802 61.790 62.300 0.487 0.000 0.814 254 V CB 0.741 32.711 31.823 0.244 0.000 1.021 254 V HN 0.925 nan 8.190 nan 0.000 0.440 255 W N 5.026 126.623 121.300 0.495 0.000 2.137 255 W HA 0.262 4.922 4.660 -0.000 0.000 0.344 255 W C -0.744 176.003 176.519 0.379 0.000 1.286 255 W CA -0.240 57.269 57.345 0.273 0.000 1.240 255 W CB 0.886 30.473 29.460 0.211 0.000 1.141 255 W HN 0.517 nan 8.180 nan 0.000 0.579 256 F N 6.172 126.056 119.950 -0.111 0.000 2.303 256 F HA 0.145 4.671 4.527 -0.002 0.000 0.368 256 F C 0.145 176.169 175.800 0.373 0.000 1.105 256 F CA -0.511 57.614 58.000 0.209 0.000 1.153 256 F CB -0.158 38.871 39.000 0.048 0.000 1.362 256 F HN 0.248 nan 8.300 nan 0.000 0.511 257 H N 6.208 125.412 119.070 0.224 0.000 2.818 257 H HA 0.327 4.882 4.556 -0.001 0.000 0.269 257 H C -0.969 174.368 175.328 0.014 0.000 1.277 257 H CA 0.091 56.305 56.048 0.277 0.000 1.290 257 H CB 0.363 30.240 29.762 0.192 0.000 1.479 257 H HN 0.781 nan 8.280 nan 0.000 0.507 258 E N 4.194 124.343 120.200 -0.085 0.000 2.363 258 E HA 0.082 4.432 4.350 -0.001 0.000 0.281 258 E C -1.424 175.230 176.600 0.091 0.000 0.953 258 E CA -0.684 55.678 56.400 -0.064 0.000 0.778 258 E CB 1.653 31.350 29.700 -0.004 0.000 1.220 258 E HN 0.691 nan 8.360 nan 0.000 0.431 259 N N 4.074 122.772 118.700 -0.004 0.000 2.482 259 N HA 0.108 4.847 4.740 -0.001 0.000 0.242 259 N C -0.163 175.363 175.510 0.026 0.000 1.100 259 N CA 0.258 53.296 53.050 -0.020 0.000 0.946 259 N CB 0.465 38.921 38.487 -0.051 0.000 1.227 259 N HN 0.402 nan 8.380 nan 0.000 0.508 260 K N 2.307 122.727 120.400 0.032 0.000 3.668 260 K HA 0.133 4.452 4.320 -0.001 0.000 0.305 260 K C 0.729 177.333 176.600 0.007 0.000 1.158 260 K CA -0.188 56.169 56.287 0.118 0.000 1.442 260 K CB 0.077 32.797 32.500 0.368 0.000 3.241 260 K HN 0.152 nan 8.250 nan 0.000 0.985 261 E N 0.560 120.805 120.200 0.076 0.000 2.118 261 E HA -0.084 4.265 4.350 -0.001 0.000 0.195 261 E C 0.471 176.924 176.600 -0.245 0.000 0.992 261 E CA 1.232 57.649 56.400 0.029 0.000 0.804 261 E CB 0.111 30.007 29.700 0.328 0.000 0.741 261 E HN 0.254 nan 8.360 nan 0.000 0.458 262 T N -1.580 112.547 114.554 -0.712 0.000 2.681 262 T HA 0.153 4.502 4.350 -0.001 0.000 0.296 262 T C -1.766 172.456 174.700 -0.797 0.000 1.157 262 T CA -0.876 60.777 62.100 -0.745 0.000 1.025 262 T CB 1.253 69.626 68.868 -0.826 0.000 1.441 262 T HN -0.191 nan 8.240 nan 0.000 0.504 263 D N 1.059 121.165 120.400 -0.490 0.000 2.470 263 D HA 0.207 4.846 4.640 -0.001 0.000 0.226 263 D C 0.374 176.596 176.300 -0.130 0.000 1.196 263 D CA -0.283 53.564 54.000 -0.255 0.000 0.979 263 D CB -0.209 40.520 40.800 -0.119 0.000 1.059 263 D HN 0.529 nan 8.370 nan 0.000 0.515 264 W N 2.343 123.667 121.300 0.040 0.000 2.800 264 W HA 0.073 4.732 4.660 -0.002 0.000 0.249 264 W C 1.300 178.008 176.519 0.314 0.000 1.294 264 W CA -0.673 56.744 57.345 0.120 0.000 1.402 264 W CB 0.113 29.672 29.460 0.165 0.000 1.126 264 W HN -0.021 nan 8.180 nan 0.000 0.652 265 R N 1.566 122.263 120.500 0.328 0.000 2.697 265 R HA -0.048 4.291 4.340 -0.001 0.000 0.265 265 R C 1.625 178.120 176.300 0.326 0.000 1.009 265 R CA 0.276 56.482 56.100 0.178 0.000 1.099 265 R CB 0.321 30.509 30.300 -0.185 0.000 0.965 265 R HN 0.259 nan 8.270 nan 0.000 0.428 266 I N -0.157 120.580 120.570 0.278 0.000 2.567 266 I HA -0.191 3.978 4.170 -0.001 0.000 0.257 266 I C 0.852 176.921 176.117 -0.081 0.000 1.184 266 I CA 1.271 62.416 61.300 -0.259 0.000 1.451 266 I CB -0.254 37.171 38.000 -0.958 0.000 1.089 266 I HN 0.507 nan 8.210 nan 0.000 0.441 267 N N 1.351 120.084 118.700 0.055 0.000 2.380 267 N HA 0.026 4.765 4.740 -0.001 0.000 0.255 267 N C 1.080 176.619 175.510 0.048 0.000 1.158 267 N CA 0.369 53.441 53.050 0.035 0.000 0.878 267 N CB -0.112 38.393 38.487 0.030 0.000 1.138 267 N HN 0.477 nan 8.380 nan 0.000 0.509 268 S N -0.704 115.035 115.700 0.064 0.000 2.442 268 S HA -0.056 4.413 4.470 -0.001 0.000 0.236 268 S C 0.818 175.442 174.600 0.041 0.000 1.007 268 S CA 0.521 58.750 58.200 0.049 0.000 0.965 268 S CB -0.437 62.806 63.200 0.072 0.000 0.773 268 S HN 0.561 nan 8.310 nan 0.000 0.504 269 S N -0.580 115.149 115.700 0.049 0.000 2.579 269 S HA 0.612 5.081 4.470 -0.001 0.000 0.272 269 S C -2.945 171.674 174.600 0.032 0.000 1.141 269 S CA -1.387 56.837 58.200 0.040 0.000 0.843 269 S CB 1.482 64.714 63.200 0.053 0.000 1.122 269 S HN -0.071 nan 8.310 nan 0.000 0.468 270 P HA 0.008 nan 4.420 nan 0.000 0.217 270 P C 1.012 178.326 177.300 0.024 0.000 1.150 270 P CA 1.132 64.241 63.100 0.015 0.000 0.832 270 P CB 0.090 31.796 31.700 0.010 0.000 0.787 271 E N -0.542 119.682 120.200 0.039 0.000 2.106 271 E HA -0.098 4.251 4.350 -0.001 0.000 0.192 271 E C 2.113 178.757 176.600 0.074 0.000 0.984 271 E CA 1.069 57.501 56.400 0.053 0.000 0.806 271 E CB -0.538 29.198 29.700 0.060 0.000 0.750 271 E HN 0.115 nan 8.360 nan 0.000 0.458 272 A N 0.942 123.815 122.820 0.088 0.000 1.902 272 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 272 A C 2.131 179.756 177.584 0.067 0.000 1.181 272 A CA 1.057 53.163 52.037 0.114 0.000 0.623 272 A CB -0.520 18.558 19.000 0.130 0.000 0.818 272 A HN 0.252 nan 8.150 nan 0.000 0.443 273 L N -0.231 121.007 121.223 0.026 0.000 2.046 273 L HA -0.045 4.294 4.340 -0.001 0.000 0.208 273 L C 2.665 179.541 176.870 0.010 0.000 1.077 273 L CA 2.203 57.037 54.840 -0.011 0.000 0.747 273 L CB -0.825 41.212 42.059 -0.036 0.000 0.896 273 L HN 0.335 nan 8.230 nan 0.000 0.432 274 A N -0.479 122.348 122.820 0.012 0.000 1.902 274 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 274 A C 2.449 180.036 177.584 0.006 0.000 1.181 274 A CA 1.876 53.914 52.037 0.001 0.000 0.623 274 A CB -1.186 17.817 19.000 0.006 0.000 0.818 274 A HN 0.580 nan 8.150 nan 0.000 0.443 275 A N -1.619 121.225 122.820 0.041 0.000 1.902 275 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 275 A C 2.154 179.740 177.584 0.003 0.000 1.181 275 A CA 1.637 53.703 52.037 0.047 0.000 0.623 275 A CB -0.798 18.271 19.000 0.116 0.000 0.818 275 A HN 0.735 nan 8.150 nan 0.000 0.443 276 Y N 0.478 120.703 120.300 -0.125 0.000 2.163 276 Y HA -0.196 4.355 4.550 0.002 0.000 0.288 276 Y C 2.515 178.253 175.900 -0.271 0.000 1.136 276 Y CA 2.020 59.970 58.100 -0.250 0.000 1.147 276 Y CB -0.252 37.998 38.460 -0.350 0.000 0.987 276 Y HN 0.245 nan 8.280 nan 0.000 0.509 277 R N 0.102 120.547 120.500 -0.091 0.000 2.103 277 R HA -0.235 4.104 4.340 -0.001 0.000 0.242 277 R C 2.335 178.499 176.300 -0.227 0.000 1.142 277 R CA 1.978 57.980 56.100 -0.163 0.000 0.960 277 R CB -0.378 29.869 30.300 -0.088 0.000 0.858 277 R HN 0.521 nan 8.270 nan 0.000 0.439 278 E N 0.272 120.365 120.200 -0.178 0.000 2.112 278 E HA -0.110 4.239 4.350 -0.001 0.000 0.190 278 E C 1.917 178.379 176.600 -0.229 0.000 0.979 278 E CA 0.866 57.170 56.400 -0.159 0.000 0.814 278 E CB 0.018 29.664 29.700 -0.090 0.000 0.762 278 E HN 0.358 nan 8.360 nan 0.000 0.460 279 A N 1.855 124.484 122.820 -0.318 0.000 1.930 279 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 279 A C 2.254 179.476 177.584 -0.604 0.000 1.175 279 A CA 1.404 53.203 52.037 -0.397 0.000 0.627 279 A CB -0.892 17.846 19.000 -0.438 0.000 0.815 279 A HN 0.554 nan 8.150 nan 0.000 0.443 280 I N -3.159 116.920 120.570 -0.819 0.000 2.614 280 I HA 0.268 4.438 4.170 -0.001 0.000 0.258 280 I C 1.227 177.144 176.117 -0.333 0.000 1.189 280 I CA 0.568 61.442 61.300 -0.711 0.000 1.462 280 I CB -1.249 36.290 38.000 -0.769 0.000 1.092 280 I HN 0.507 nan 8.210 nan 0.000 0.442 281 G N 1.062 109.702 108.800 -0.266 0.000 2.741 281 G HA2 -0.066 3.893 3.960 -0.001 0.000 0.222 281 G HA3 -0.066 3.893 3.960 -0.001 0.000 0.222 281 G C -0.042 174.789 174.900 -0.115 0.000 1.364 281 G CA -0.221 44.788 45.100 -0.150 0.000 0.866 281 G HN 0.938 nan 8.290 nan 0.000 0.555 282 A N 0.000 122.775 122.820 -0.075 0.000 2.254 282 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 282 A CA 0.000 52.004 52.037 -0.055 0.000 0.836 282 A CB 0.000 18.977 19.000 -0.039 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486