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 1p4d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMSIAQVRSA GSAGNYYTDK DNYYVLGSMG ERWAGRGAEQ LGLQGSVDKD DATA SEQUENCE VFTRLLEGRL PDGADLSRMQ DGSNRHRPGY DLTFSAPKSV SMMAMLGGDK DATA SEQUENCE RLIDAHNQAV DFAVRQVEAL ASTRVMTDGQ SETVLTGNLV MALFNHDTSR DATA SEQUENCE DQEPQLHTHA VVANVTQHNG EWKTLSSDKV GKTGFIENVY ANQIAFGRLY DATA SEQUENCE REKLKEQVEA LGYETEVVGK HGMWEMPGVP VEAFSXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXVDP EIKMAEWMQT LKETGFDIRA YRDAADQRAD DATA SEQUENCE LRTLTPG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.174 176.300 -0.209 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 2 M N 2.784 122.217 119.600 -0.278 0.000 2.204 2 M HA 0.568 5.048 4.480 0.000 0.000 0.293 2 M C -1.062 175.007 176.300 -0.385 0.000 0.994 2 M CA -0.172 54.787 55.300 -0.568 0.000 0.925 2 M CB 1.699 33.880 32.600 -0.699 0.000 1.577 2 M HN 0.903 nan 8.290 nan 0.000 0.439 3 S N 5.196 120.677 115.700 -0.364 0.000 2.651 3 S HA 0.830 5.300 4.470 0.000 0.000 0.291 3 S C -0.501 173.947 174.600 -0.253 0.000 1.141 3 S CA -0.788 57.266 58.200 -0.243 0.000 1.027 3 S CB 1.553 64.656 63.200 -0.162 0.000 1.043 3 S HN 0.721 nan 8.310 nan 0.000 0.530 4 I N 0.901 121.339 120.570 -0.220 0.000 2.646 4 I HA 0.790 4.960 4.170 0.000 0.000 0.299 4 I C -0.137 175.968 176.117 -0.020 0.000 1.036 4 I CA -0.877 60.295 61.300 -0.212 0.000 1.074 4 I CB 2.038 39.698 38.000 -0.565 0.000 1.258 4 I HN 0.987 nan 8.210 nan 0.000 0.430 5 A N 4.184 127.053 122.820 0.083 0.000 2.605 5 A HA 0.442 4.762 4.320 0.000 0.000 0.294 5 A C -1.132 176.581 177.584 0.214 0.000 1.062 5 A CA -0.587 51.542 52.037 0.152 0.000 0.682 5 A CB 1.667 20.745 19.000 0.129 0.000 1.278 5 A HN 0.701 nan 8.150 nan 0.000 0.410 6 Q N 0.873 120.788 119.800 0.192 0.000 2.361 6 Q HA 0.390 4.730 4.340 0.000 0.000 0.276 6 Q C -0.172 175.912 176.000 0.140 0.000 1.022 6 Q CA -0.059 55.851 55.803 0.178 0.000 0.898 6 Q CB 0.868 29.671 28.738 0.108 0.000 1.246 6 Q HN 1.025 nan 8.270 nan 0.000 0.410 7 V N 4.604 124.581 119.914 0.106 0.000 2.811 7 V HA 0.146 4.266 4.120 0.000 0.000 0.302 7 V C -0.121 176.023 176.094 0.082 0.000 1.063 7 V CA -0.092 62.295 62.300 0.145 0.000 1.088 7 V CB 0.807 32.689 31.823 0.099 0.000 0.982 7 V HN 0.854 nan 8.190 nan 0.000 0.485 8 R N 4.531 125.096 120.500 0.108 0.000 2.351 8 R HA 0.188 4.528 4.340 0.000 0.000 0.318 8 R C 0.510 176.803 176.300 -0.013 0.000 1.055 8 R CA 0.318 56.386 56.100 -0.053 0.000 0.968 8 R CB 0.472 30.566 30.300 -0.343 0.000 0.974 8 R HN 0.908 nan 8.270 nan 0.000 0.439 9 S N 2.679 118.352 115.700 -0.045 0.000 4.234 9 S HA -0.263 4.207 4.470 0.000 0.000 0.500 9 S C 1.609 176.198 174.600 -0.018 0.000 1.062 9 S CA 0.314 58.493 58.200 -0.035 0.000 0.852 9 S CB 0.291 63.465 63.200 -0.043 0.000 1.045 9 S HN 0.759 nan 8.310 nan 0.000 0.429 10 A N 5.513 128.314 122.820 -0.031 0.000 2.042 10 A HA -0.029 4.291 4.320 0.000 0.000 0.222 10 A C 2.216 179.790 177.584 -0.016 0.000 1.167 10 A CA 2.314 54.322 52.037 -0.048 0.000 0.649 10 A CB -1.557 17.411 19.000 -0.052 0.000 0.809 10 A HN 1.326 nan 8.150 nan 0.000 0.457 11 G N -0.098 108.698 108.800 -0.007 0.000 2.575 11 G HA2 -0.187 3.773 3.960 0.000 0.000 0.215 11 G HA3 -0.187 3.773 3.960 0.000 0.000 0.215 11 G C 1.866 176.782 174.900 0.027 0.000 1.262 11 G CA 1.767 46.870 45.100 0.006 0.000 0.807 11 G HN 1.018 nan 8.290 nan 0.000 0.567 12 S N 0.800 116.511 115.700 0.018 0.000 2.603 12 S HA 0.449 4.919 4.470 0.000 0.000 0.220 12 S C 2.366 177.021 174.600 0.092 0.000 0.967 12 S CA 1.031 59.252 58.200 0.035 0.000 0.920 12 S CB 0.118 63.312 63.200 -0.011 0.000 0.773 12 S HN 0.625 nan 8.310 nan 0.000 0.529 13 A N 2.543 125.438 122.820 0.125 0.000 1.869 13 A HA 0.067 4.387 4.320 0.000 0.000 0.218 13 A C 2.397 180.273 177.584 0.488 0.000 1.203 13 A CA 1.900 54.129 52.037 0.320 0.000 0.638 13 A CB -1.951 17.231 19.000 0.304 0.000 0.831 13 A HN 0.659 nan 8.150 nan 0.000 0.450 14 G N 0.034 109.080 108.800 0.410 0.000 2.631 14 G HA2 -0.378 3.582 3.960 0.000 0.000 0.219 14 G HA3 -0.378 3.582 3.960 0.000 0.000 0.219 14 G C 1.390 176.407 174.900 0.195 0.000 1.214 14 G CA 1.253 46.591 45.100 0.397 0.000 0.785 14 G HN 0.582 nan 8.290 nan 0.000 0.596 15 N N -0.365 118.420 118.700 0.141 0.000 2.309 15 N HA -0.102 4.638 4.740 0.000 0.000 0.182 15 N C 1.862 177.394 175.510 0.036 0.000 1.018 15 N CA 1.166 54.260 53.050 0.073 0.000 0.876 15 N CB -0.396 38.127 38.487 0.061 0.000 0.972 15 N HN 0.533 nan 8.380 nan 0.000 0.434 16 Y N 0.671 120.918 120.300 -0.087 0.000 2.181 16 Y HA -0.198 4.352 4.550 0.000 0.000 0.288 16 Y C 1.500 177.216 175.900 -0.308 0.000 1.146 16 Y CA 1.500 59.465 58.100 -0.226 0.000 1.164 16 Y CB -0.498 37.755 38.460 -0.346 0.000 0.982 16 Y HN 0.004 nan 8.280 nan 0.000 0.515 17 Y N -0.695 119.411 120.300 -0.324 0.000 2.517 17 Y HA 0.014 4.564 4.550 0.000 0.000 0.281 17 Y C 2.220 177.852 175.900 -0.447 0.000 1.125 17 Y CA 1.066 58.801 58.100 -0.609 0.000 1.283 17 Y CB 0.100 37.871 38.460 -1.148 0.000 1.042 17 Y HN 0.266 nan 8.280 nan 0.000 0.547 18 T N -3.865 110.600 114.554 -0.149 0.000 2.975 18 T HA 0.016 4.366 4.350 0.000 0.000 0.257 18 T C 0.341 175.130 174.700 0.149 0.000 1.003 18 T CA -0.305 61.801 62.100 0.010 0.000 0.932 18 T CB -0.327 68.536 68.868 -0.008 0.000 1.087 18 T HN 0.205 nan 8.240 nan 0.000 0.512 19 D N 2.558 122.978 120.400 0.033 0.000 2.458 19 D HA 0.019 4.659 4.640 0.000 0.000 0.243 19 D C 0.797 177.067 176.300 -0.050 0.000 1.146 19 D CA -0.114 53.892 54.000 0.009 0.000 0.877 19 D CB 1.175 41.945 40.800 -0.049 0.000 1.176 19 D HN 0.214 nan 8.370 nan 0.000 0.461 20 K N 2.411 122.734 120.400 -0.127 0.000 2.207 20 K HA -0.244 4.076 4.320 0.000 0.000 0.208 20 K C 0.875 177.039 176.600 -0.727 0.000 1.046 20 K CA 1.999 57.903 56.287 -0.638 0.000 0.929 20 K CB -0.176 32.137 32.500 -0.311 0.000 0.720 20 K HN 0.498 nan 8.250 nan 0.000 0.463 21 D N 0.329 120.509 120.400 -0.368 0.000 2.403 21 D HA -0.075 4.565 4.640 0.000 0.000 0.227 21 D C 1.081 177.216 176.300 -0.275 0.000 0.995 21 D CA 0.621 54.448 54.000 -0.289 0.000 0.928 21 D CB -0.053 40.618 40.800 -0.215 0.000 0.887 21 D HN 0.202 nan 8.370 nan 0.000 0.529 22 N N -0.454 118.035 118.700 -0.352 0.000 2.325 22 N HA -0.022 4.718 4.740 0.000 0.000 0.182 22 N C 0.348 175.765 175.510 -0.154 0.000 1.088 22 N CA 0.291 53.102 53.050 -0.398 0.000 0.879 22 N CB 0.385 38.283 38.487 -0.981 0.000 0.983 22 N HN 0.475 nan 8.380 nan 0.000 0.471 23 Y N -3.528 116.720 120.300 -0.087 0.000 2.779 23 Y HA 0.328 4.879 4.550 0.000 0.000 0.251 23 Y C 1.488 177.414 175.900 0.044 0.000 1.145 23 Y CA -1.107 56.995 58.100 0.004 0.000 1.201 23 Y CB -0.882 37.595 38.460 0.028 0.000 1.281 23 Y HN -0.195 nan 8.280 nan 0.000 0.563 24 Y N 1.581 121.734 120.300 -0.245 0.000 2.069 24 Y HA -0.274 4.276 4.550 0.000 0.000 0.278 24 Y C 1.999 177.883 175.900 -0.027 0.000 1.175 24 Y CA 2.555 60.549 58.100 -0.177 0.000 1.134 24 Y CB -0.419 37.924 38.460 -0.195 0.000 0.965 24 Y HN 0.091 nan 8.280 nan 0.000 0.498 25 V N 0.357 120.274 119.914 0.005 0.000 2.490 25 V HA -0.301 3.819 4.120 0.000 0.000 0.250 25 V C 2.429 178.505 176.094 -0.030 0.000 1.061 25 V CA 1.868 64.158 62.300 -0.017 0.000 1.064 25 V CB -0.729 31.240 31.823 0.243 0.000 0.670 25 V HN 0.449 nan 8.190 nan 0.000 0.461 26 L N -0.405 120.840 121.223 0.037 0.000 2.109 26 L HA 0.142 4.482 4.340 0.000 0.000 0.207 26 L C 2.081 178.966 176.870 0.025 0.000 1.086 26 L CA 1.411 56.281 54.840 0.049 0.000 0.760 26 L CB -0.541 41.580 42.059 0.104 0.000 0.910 26 L HN 0.556 nan 8.230 nan 0.000 0.437 27 G N -0.728 108.088 108.800 0.026 0.000 3.211 27 G HA2 -0.276 3.684 3.960 0.000 0.000 0.206 27 G HA3 -0.276 3.684 3.960 0.000 0.000 0.206 27 G C 0.355 175.363 174.900 0.181 0.000 1.418 27 G CA 0.121 45.229 45.100 0.013 0.000 0.958 27 G HN 0.474 nan 8.290 nan 0.000 0.567 28 S N -0.215 115.581 115.700 0.159 0.000 2.607 28 S HA 0.720 5.190 4.470 0.000 0.000 0.303 28 S C 0.964 175.490 174.600 -0.122 0.000 1.086 28 S CA 0.334 58.582 58.200 0.081 0.000 0.995 28 S CB 1.996 65.191 63.200 -0.010 0.000 1.084 28 S HN 0.905 nan 8.310 nan 0.000 0.507 29 M N 1.676 120.868 119.600 -0.680 0.000 2.595 29 M HA 0.218 4.698 4.480 0.000 0.000 0.248 29 M C 1.361 177.484 176.300 -0.296 0.000 1.119 29 M CA 1.082 55.893 55.300 -0.816 0.000 1.079 29 M CB -0.924 30.941 32.600 -1.225 0.000 1.472 29 M HN 1.240 nan 8.290 nan 0.000 0.501 30 G N 2.232 110.905 108.800 -0.213 0.000 2.380 30 G HA2 -0.310 3.650 3.960 0.000 0.000 0.298 30 G HA3 -0.310 3.650 3.960 0.000 0.000 0.298 30 G C -0.342 174.446 174.900 -0.187 0.000 0.989 30 G CA 0.991 46.007 45.100 -0.140 0.000 0.836 30 G HN 0.725 nan 8.290 nan 0.000 0.511 31 E N -0.553 119.493 120.200 -0.257 0.000 2.398 31 E HA 0.603 4.953 4.350 0.000 0.000 0.263 31 E C 0.526 176.863 176.600 -0.438 0.000 1.046 31 E CA -0.258 55.891 56.400 -0.418 0.000 0.908 31 E CB 0.443 29.884 29.700 -0.433 0.000 0.963 31 E HN 0.736 nan 8.360 nan 0.000 0.431 32 R N 0.492 120.644 120.500 -0.580 0.000 2.690 32 R HA 0.466 4.806 4.340 0.000 0.000 0.269 32 R C -1.758 174.247 176.300 -0.493 0.000 1.037 32 R CA -0.823 55.009 56.100 -0.447 0.000 0.877 32 R CB -0.010 30.163 30.300 -0.211 0.000 1.255 32 R HN 0.622 nan 8.270 nan 0.000 0.467 33 W N 0.875 122.067 121.300 -0.180 0.000 2.184 33 W HA 0.724 5.384 4.660 0.000 0.000 0.338 33 W C 0.286 176.745 176.519 -0.100 0.000 1.257 33 W CA 0.225 57.492 57.345 -0.130 0.000 1.243 33 W CB 1.348 30.767 29.460 -0.069 0.000 1.122 33 W HN 0.855 nan 8.180 nan 0.000 0.585 34 A N 1.464 124.404 122.820 0.200 0.000 2.609 34 A HA 0.888 5.208 4.320 0.000 0.000 0.291 34 A C -0.287 177.364 177.584 0.111 0.000 1.096 34 A CA -0.260 51.835 52.037 0.098 0.000 0.684 34 A CB 1.170 20.179 19.000 0.015 0.000 1.282 34 A HN 1.627 nan 8.150 nan 0.000 0.412 35 G N -0.160 108.683 108.800 0.071 0.000 2.712 35 G HA2 0.080 4.040 3.960 0.000 0.000 0.686 35 G HA3 0.080 4.040 3.960 0.000 0.000 0.686 35 G C 0.061 175.002 174.900 0.069 0.000 1.181 35 G CA 0.169 45.310 45.100 0.069 0.000 0.762 35 G HN 1.059 nan 8.290 nan 0.000 0.641 36 R N 0.974 121.507 120.500 0.055 0.000 2.103 36 R HA -0.068 4.272 4.340 0.000 0.000 0.242 36 R C 3.000 179.347 176.300 0.079 0.000 1.142 36 R CA 3.041 59.170 56.100 0.048 0.000 0.960 36 R CB -0.579 29.739 30.300 0.029 0.000 0.858 36 R HN 0.990 nan 8.270 nan 0.000 0.439 37 G N -0.402 108.475 108.800 0.129 0.000 2.418 37 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 37 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 37 G C 1.515 176.534 174.900 0.198 0.000 1.158 37 G CA 0.728 45.987 45.100 0.266 0.000 0.771 37 G HN 0.442 nan 8.290 nan 0.000 0.545 38 A N 0.548 123.423 122.820 0.092 0.000 1.933 38 A HA -0.028 4.293 4.320 0.000 0.000 0.218 38 A C 2.129 179.682 177.584 -0.052 0.000 1.175 38 A CA 1.993 54.011 52.037 -0.032 0.000 0.628 38 A CB -0.413 18.620 19.000 0.055 0.000 0.814 38 A HN 0.467 nan 8.150 nan 0.000 0.444 39 E N -0.976 119.233 120.200 0.016 0.000 2.106 39 E HA -0.260 4.090 4.350 0.000 0.000 0.192 39 E C 2.163 178.772 176.600 0.014 0.000 0.984 39 E CA 1.314 57.718 56.400 0.006 0.000 0.806 39 E CB -0.063 29.651 29.700 0.023 0.000 0.750 39 E HN 0.618 nan 8.360 nan 0.000 0.458 40 Q N 0.471 120.308 119.800 0.062 0.000 2.224 40 Q HA -0.073 4.267 4.340 0.000 0.000 0.203 40 Q C 1.642 177.704 176.000 0.104 0.000 0.970 40 Q CA 1.189 57.045 55.803 0.089 0.000 0.865 40 Q CB -0.010 28.807 28.738 0.132 0.000 0.922 40 Q HN 0.340 nan 8.270 nan 0.000 0.445 41 L N -1.191 120.072 121.223 0.067 0.000 2.592 41 L HA 0.284 4.624 4.340 0.000 0.000 0.227 41 L C 1.011 177.817 176.870 -0.107 0.000 1.127 41 L CA 0.316 55.142 54.840 -0.023 0.000 0.884 41 L CB -0.167 41.799 42.059 -0.156 0.000 1.065 41 L HN 0.445 nan 8.230 nan 0.000 0.457 42 G N 1.007 109.753 108.800 -0.090 0.000 2.176 42 G HA2 -0.282 3.678 3.960 0.000 0.000 0.252 42 G HA3 -0.282 3.678 3.960 0.000 0.000 0.252 42 G C 0.049 174.836 174.900 -0.188 0.000 1.024 42 G CA -0.179 44.860 45.100 -0.102 0.000 0.755 42 G HN 0.257 nan 8.290 nan 0.000 0.507 43 L N 0.676 121.710 121.223 -0.315 0.000 2.259 43 L HA 0.515 4.855 4.340 0.000 0.000 0.288 43 L C 0.015 176.704 176.870 -0.302 0.000 1.051 43 L CA -0.444 54.025 54.840 -0.618 0.000 0.824 43 L CB 1.124 42.397 42.059 -1.310 0.000 1.206 43 L HN 0.115 nan 8.230 nan 0.000 0.429 44 Q N 2.505 122.275 119.800 -0.051 0.000 2.359 44 Q HA 0.596 4.936 4.340 0.000 0.000 0.274 44 Q C 0.322 176.475 176.000 0.254 0.000 1.074 44 Q CA -0.017 55.868 55.803 0.138 0.000 0.810 44 Q CB 2.734 31.505 28.738 0.055 0.000 1.342 44 Q HN 0.749 nan 8.270 nan 0.000 0.427 45 G N 1.835 110.769 108.800 0.223 0.000 2.512 45 G HA2 -0.281 3.679 3.960 0.000 0.000 0.254 45 G HA3 -0.281 3.679 3.960 0.000 0.000 0.254 45 G C -0.005 174.941 174.900 0.076 0.000 1.199 45 G CA -0.044 45.127 45.100 0.119 0.000 0.941 45 G HN 0.682 nan 8.290 nan 0.000 0.569 46 S N -0.996 114.722 115.700 0.030 0.000 2.561 46 S HA 0.325 4.795 4.470 0.000 0.000 0.294 46 S C 0.524 175.108 174.600 -0.027 0.000 1.294 46 S CA 0.284 58.459 58.200 -0.042 0.000 1.055 46 S CB 0.308 63.508 63.200 0.001 0.000 0.819 46 S HN 1.401 nan 8.310 nan 0.000 0.503 47 V N 5.879 125.650 119.914 -0.238 0.000 2.370 47 V HA 0.251 4.371 4.120 0.000 0.000 0.279 47 V C 0.411 176.512 176.094 0.012 0.000 1.029 47 V CA -0.759 61.354 62.300 -0.311 0.000 0.870 47 V CB 1.575 32.844 31.823 -0.922 0.000 0.984 47 V HN 0.879 nan 8.190 nan 0.000 0.451 48 D N 4.181 124.736 120.400 0.258 0.000 2.343 48 D HA 0.066 4.706 4.640 0.000 0.000 0.255 48 D C 1.033 177.489 176.300 0.261 0.000 1.187 48 D CA -0.161 53.979 54.000 0.233 0.000 0.875 48 D CB 1.140 42.094 40.800 0.256 0.000 1.136 48 D HN 0.618 nan 8.370 nan 0.000 0.469 49 K N 3.498 124.015 120.400 0.195 0.000 2.074 49 K HA -0.206 4.114 4.320 0.000 0.000 0.209 49 K C 0.864 177.634 176.600 0.282 0.000 1.048 49 K CA 1.505 57.937 56.287 0.242 0.000 0.926 49 K CB 0.239 32.839 32.500 0.168 0.000 0.713 49 K HN 0.367 nan 8.250 nan 0.000 0.444 50 D N 0.010 120.532 120.400 0.204 0.000 2.117 50 D HA -0.116 4.524 4.640 0.000 0.000 0.198 50 D C 1.903 178.307 176.300 0.173 0.000 0.982 50 D CA 0.947 55.042 54.000 0.159 0.000 0.828 50 D CB -0.082 40.783 40.800 0.109 0.000 0.967 50 D HN 0.039 nan 8.370 nan 0.000 0.464 51 V N 0.808 120.859 119.914 0.228 0.000 2.427 51 V HA -0.197 3.923 4.120 0.000 0.000 0.248 51 V C 2.073 178.364 176.094 0.328 0.000 1.051 51 V CA 1.022 63.457 62.300 0.225 0.000 1.048 51 V CB -0.480 31.494 31.823 0.252 0.000 0.666 51 V HN 0.094 nan 8.190 nan 0.000 0.456 52 F N 1.526 121.659 119.950 0.305 0.000 2.075 52 F HA -0.198 4.329 4.527 0.000 0.000 0.297 52 F C 2.457 178.361 175.800 0.175 0.000 1.113 52 F CA 2.368 60.551 58.000 0.305 0.000 1.218 52 F CB -0.852 38.277 39.000 0.215 0.000 0.984 52 F HN 0.099 nan 8.300 nan 0.000 0.472 53 T N 0.738 115.318 114.554 0.043 0.000 2.684 53 T HA -0.232 4.118 4.350 0.000 0.000 0.267 53 T C 2.141 176.781 174.700 -0.100 0.000 1.036 53 T CA 1.856 63.901 62.100 -0.092 0.000 1.148 53 T CB -0.339 68.555 68.868 0.042 0.000 0.863 53 T HN 0.212 nan 8.240 nan 0.000 0.436 54 R N 0.074 120.559 120.500 -0.026 0.000 2.083 54 R HA -0.081 4.259 4.340 0.000 0.000 0.237 54 R C 2.396 178.638 176.300 -0.096 0.000 1.137 54 R CA 1.256 57.326 56.100 -0.049 0.000 0.951 54 R CB -0.622 29.663 30.300 -0.026 0.000 0.851 54 R HN 0.236 nan 8.270 nan 0.000 0.434 55 L N 1.138 122.310 121.223 -0.084 0.000 2.043 55 L HA -0.185 4.155 4.340 0.000 0.000 0.212 55 L C 1.828 178.620 176.870 -0.131 0.000 1.075 55 L CA 1.727 56.501 54.840 -0.109 0.000 0.752 55 L CB -0.372 41.686 42.059 -0.002 0.000 0.891 55 L HN 0.216 nan 8.230 nan 0.000 0.432 56 L N -0.983 120.117 121.223 -0.204 0.000 2.201 56 L HA -0.167 4.173 4.340 0.000 0.000 0.212 56 L C 2.190 179.042 176.870 -0.030 0.000 1.105 56 L CA 1.135 55.875 54.840 -0.166 0.000 0.775 56 L CB -0.549 41.331 42.059 -0.299 0.000 0.913 56 L HN 0.397 nan 8.230 nan 0.000 0.440 57 E N -0.475 119.685 120.200 -0.067 0.000 2.442 57 E HA 0.034 4.384 4.350 0.000 0.000 0.195 57 E C 1.506 177.991 176.600 -0.191 0.000 1.030 57 E CA 0.549 56.919 56.400 -0.049 0.000 0.869 57 E CB 0.294 29.954 29.700 -0.066 0.000 0.857 57 E HN 0.535 nan 8.360 nan 0.000 0.505 58 G N 1.606 110.231 108.800 -0.292 0.000 2.218 58 G HA2 -0.253 3.707 3.960 0.000 0.000 0.216 58 G HA3 -0.253 3.707 3.960 0.000 0.000 0.216 58 G C 0.178 174.881 174.900 -0.328 0.000 0.994 58 G CA -0.463 44.311 45.100 -0.543 0.000 0.637 58 G HN 0.084 nan 8.290 nan 0.000 0.505 59 R N 1.044 121.408 120.500 -0.227 0.000 2.242 59 R HA 0.596 4.936 4.340 0.000 0.000 0.334 59 R C 0.765 176.942 176.300 -0.204 0.000 1.071 59 R CA -0.074 55.917 56.100 -0.181 0.000 0.922 59 R CB 0.416 30.643 30.300 -0.121 0.000 1.023 59 R HN 0.336 nan 8.270 nan 0.000 0.458 60 L N 4.907 125.975 121.223 -0.258 0.000 2.399 60 L HA 0.376 4.716 4.340 0.000 0.000 0.265 60 L C -1.019 175.715 176.870 -0.226 0.000 1.089 60 L CA -2.055 52.587 54.840 -0.330 0.000 0.802 60 L CB 0.979 42.697 42.059 -0.568 0.000 1.180 60 L HN 0.451 nan 8.230 nan 0.000 0.454 61 P HA -0.101 nan 4.420 nan 0.000 0.237 61 P C 0.215 177.453 177.300 -0.104 0.000 1.178 61 P CA 0.747 63.758 63.100 -0.148 0.000 0.766 61 P CB 0.069 31.668 31.700 -0.169 0.000 0.876 62 D N -1.377 118.962 120.400 -0.102 0.000 2.388 62 D HA 0.148 4.788 4.640 0.000 0.000 0.221 62 D C 1.359 177.651 176.300 -0.014 0.000 1.133 62 D CA 0.109 54.094 54.000 -0.026 0.000 0.831 62 D CB -0.253 40.579 40.800 0.053 0.000 0.962 62 D HN 0.214 nan 8.370 nan 0.000 0.502 63 G N 0.254 109.025 108.800 -0.048 0.000 2.308 63 G HA2 -0.211 3.749 3.960 0.000 0.000 0.221 63 G HA3 -0.211 3.749 3.960 0.000 0.000 0.221 63 G C 0.661 175.538 174.900 -0.038 0.000 1.032 63 G CA 0.127 45.208 45.100 -0.032 0.000 0.623 63 G HN 0.863 nan 8.290 nan 0.000 0.506 64 A N 0.571 123.372 122.820 -0.031 0.000 2.561 64 A HA 0.435 4.755 4.320 0.000 0.000 0.234 64 A C 0.174 177.702 177.584 -0.094 0.000 1.055 64 A CA 1.423 53.448 52.037 -0.020 0.000 0.756 64 A CB 0.239 19.260 19.000 0.035 0.000 0.986 64 A HN 0.725 nan 8.150 nan 0.000 0.505 65 D N 2.154 122.513 120.400 -0.068 0.000 2.736 65 D HA 0.375 5.015 4.640 0.000 0.000 0.243 65 D C -0.221 176.018 176.300 -0.101 0.000 1.304 65 D CA -0.373 53.563 54.000 -0.106 0.000 0.934 65 D CB 1.059 41.813 40.800 -0.077 0.000 1.382 65 D HN 0.384 nan 8.370 nan 0.000 0.571 66 L N 2.357 123.469 121.223 -0.185 0.000 2.857 66 L HA 0.129 4.469 4.340 0.000 0.000 0.249 66 L C 1.090 177.821 176.870 -0.230 0.000 1.172 66 L CA -0.310 54.426 54.840 -0.173 0.000 0.980 66 L CB 0.135 42.082 42.059 -0.187 0.000 1.299 66 L HN 0.263 nan 8.230 nan 0.000 0.535 67 S N 0.913 116.480 115.700 -0.221 0.000 2.573 67 S HA 0.294 4.764 4.470 0.000 0.000 0.277 67 S C 0.319 174.896 174.600 -0.039 0.000 1.346 67 S CA -0.323 57.791 58.200 -0.142 0.000 1.034 67 S CB 1.014 64.148 63.200 -0.111 0.000 0.879 67 S HN 0.337 nan 8.310 nan 0.000 0.528 68 R N 1.251 121.758 120.500 0.012 0.000 2.513 68 R HA 0.259 4.599 4.340 0.000 0.000 0.283 68 R C -0.967 175.344 176.300 0.019 0.000 1.535 68 R CA -0.550 55.564 56.100 0.024 0.000 1.315 68 R CB 0.882 31.212 30.300 0.049 0.000 1.163 68 R HN 0.518 nan 8.270 nan 0.000 0.573 69 M N 2.241 121.844 119.600 0.006 0.000 2.219 69 M HA 0.130 4.610 4.480 0.000 0.000 0.353 69 M C 0.020 176.324 176.300 0.007 0.000 1.304 69 M CA 0.086 55.389 55.300 0.004 0.000 1.115 69 M CB 0.586 33.184 32.600 -0.002 0.000 1.664 69 M HN 0.336 nan 8.290 nan 0.000 0.459 70 Q N 2.680 122.485 119.800 0.007 0.000 2.309 70 Q HA 0.263 4.603 4.340 0.000 0.000 0.254 70 Q C -1.137 174.866 176.000 0.005 0.000 0.938 70 Q CA -0.015 55.792 55.803 0.007 0.000 0.789 70 Q CB 0.880 29.624 28.738 0.010 0.000 1.313 70 Q HN 0.729 nan 8.270 nan 0.000 0.438 71 D N 4.021 124.423 120.400 0.003 0.000 2.708 71 D HA -0.227 4.413 4.640 0.000 0.000 0.236 71 D C 0.633 176.933 176.300 0.001 0.000 1.146 71 D CA 2.040 56.041 54.000 0.002 0.000 0.662 71 D CB -1.023 39.778 40.800 0.002 0.000 1.059 71 D HN 1.248 nan 8.370 nan 0.000 0.428 72 G N -1.079 107.721 108.800 0.001 0.000 2.195 72 G HA2 -0.267 3.693 3.960 0.000 0.000 0.246 72 G HA3 -0.267 3.693 3.960 0.000 0.000 0.246 72 G C 0.253 175.153 174.900 -0.000 0.000 0.984 72 G CA 0.711 45.811 45.100 -0.000 0.000 0.633 72 G HN 1.204 nan 8.290 nan 0.000 0.525 73 S N -0.615 115.085 115.700 0.001 0.000 2.570 73 S HA 0.686 5.156 4.470 0.000 0.000 0.286 73 S C -0.780 173.824 174.600 0.007 0.000 1.099 73 S CA -0.735 57.466 58.200 0.002 0.000 0.913 73 S CB 2.246 65.447 63.200 0.001 0.000 1.085 73 S HN 0.457 nan 8.310 nan 0.000 0.480 74 N N 0.707 119.413 118.700 0.010 0.000 2.458 74 N HA 0.255 4.995 4.740 0.000 0.000 0.270 74 N C 0.384 175.914 175.510 0.034 0.000 1.102 74 N CA -0.419 52.645 53.050 0.024 0.000 0.967 74 N CB 0.521 39.024 38.487 0.027 0.000 1.078 74 N HN 0.605 nan 8.380 nan 0.000 0.471 75 R N 1.502 122.029 120.500 0.046 0.000 2.393 75 R HA 0.023 4.363 4.340 0.000 0.000 0.244 75 R C 0.214 176.548 176.300 0.057 0.000 0.920 75 R CA -0.287 55.836 56.100 0.038 0.000 1.076 75 R CB -0.094 30.223 30.300 0.029 0.000 1.119 75 R HN 0.590 nan 8.270 nan 0.000 0.524 76 H N 2.349 121.407 119.070 -0.020 0.000 2.690 76 H HA 0.124 4.680 4.556 0.000 0.000 0.314 76 H C -0.349 174.955 175.328 -0.040 0.000 1.069 76 H CA -0.314 55.719 56.048 -0.025 0.000 1.436 76 H CB 0.757 30.500 29.762 -0.032 0.000 1.462 76 H HN -0.228 nan 8.280 nan 0.000 0.511 77 R N 6.081 126.289 120.500 -0.486 0.000 2.449 77 R HA 0.047 4.387 4.340 0.000 0.000 0.296 77 R C -1.860 174.093 176.300 -0.580 0.000 1.047 77 R CA -1.847 54.012 56.100 -0.402 0.000 1.018 77 R CB 0.064 30.189 30.300 -0.291 0.000 0.962 77 R HN 0.601 nan 8.270 nan 0.000 0.428 78 P HA -0.100 nan 4.420 nan 0.000 0.215 78 P C 0.480 177.619 177.300 -0.268 0.000 1.153 78 P CA 1.510 64.495 63.100 -0.192 0.000 0.853 78 P CB 0.360 31.989 31.700 -0.117 0.000 0.788 79 G N -2.948 105.599 108.800 -0.423 0.000 2.291 79 G HA2 0.196 4.156 3.960 0.000 0.000 0.249 79 G HA3 0.196 4.156 3.960 0.000 0.000 0.249 79 G C -1.866 172.582 174.900 -0.753 0.000 1.340 79 G CA -0.879 43.808 45.100 -0.688 0.000 1.017 79 G HN 0.050 nan 8.290 nan 0.000 0.470 80 Y N -0.175 120.205 120.300 0.132 0.000 2.545 80 Y HA 0.692 5.242 4.550 0.000 0.000 0.348 80 Y C -0.800 175.196 175.900 0.159 0.000 1.002 80 Y CA -1.019 57.170 58.100 0.149 0.000 1.039 80 Y CB 2.394 40.960 38.460 0.176 0.000 1.271 80 Y HN 0.448 nan 8.280 nan 0.000 0.467 81 D N 2.373 122.967 120.400 0.323 0.000 2.453 81 D HA 0.325 4.965 4.640 0.000 0.000 0.238 81 D C -1.429 174.986 176.300 0.190 0.000 1.088 81 D CA -0.192 53.984 54.000 0.295 0.000 0.854 81 D CB 0.912 41.944 40.800 0.387 0.000 1.076 81 D HN 0.571 nan 8.370 nan 0.000 0.533 82 L N 3.658 124.963 121.223 0.138 0.000 2.264 82 L HA 0.305 4.645 4.340 0.000 0.000 0.287 82 L C 0.216 177.017 176.870 -0.116 0.000 1.039 82 L CA -0.457 54.345 54.840 -0.063 0.000 0.829 82 L CB 1.421 43.452 42.059 -0.046 0.000 1.211 82 L HN 0.199 nan 8.230 nan 0.000 0.427 83 T N 3.223 117.634 114.554 -0.238 0.000 2.738 83 T HA 0.418 4.768 4.350 0.000 0.000 0.298 83 T C -0.310 174.098 174.700 -0.487 0.000 0.962 83 T CA -0.150 61.794 62.100 -0.259 0.000 0.972 83 T CB 0.094 68.822 68.868 -0.233 0.000 0.928 83 T HN 0.072 nan 8.240 nan 0.000 0.474 84 F N 2.260 122.071 119.950 -0.231 0.000 2.391 84 F HA 0.414 4.941 4.527 0.000 0.000 0.359 84 F C 0.946 176.572 175.800 -0.289 0.000 1.122 84 F CA -0.694 57.050 58.000 -0.426 0.000 1.120 84 F CB 1.028 39.630 39.000 -0.663 0.000 1.142 84 F HN 0.380 nan 8.300 nan 0.000 0.483 85 S N 2.202 117.796 115.700 -0.177 0.000 2.475 85 S HA 0.797 5.267 4.470 0.000 0.000 0.298 85 S C -0.030 174.609 174.600 0.066 0.000 1.119 85 S CA -0.867 57.317 58.200 -0.026 0.000 1.085 85 S CB 1.619 64.760 63.200 -0.098 0.000 1.028 85 S HN 0.728 nan 8.310 nan 0.000 0.489 86 A N 3.832 126.728 122.820 0.128 0.000 2.287 86 A HA 0.735 5.055 4.320 0.000 0.000 0.273 86 A C -2.401 175.144 177.584 -0.065 0.000 1.091 86 A CA -1.635 50.496 52.037 0.157 0.000 0.817 86 A CB -0.416 18.624 19.000 0.067 0.000 1.069 86 A HN 0.557 nan 8.150 nan 0.000 0.492 87 P HA 0.158 nan 4.420 nan 0.000 0.275 87 P C 0.163 177.321 177.300 -0.236 0.000 1.228 87 P CA -0.328 62.584 63.100 -0.313 0.000 0.786 87 P CB 0.958 32.278 31.700 -0.632 0.000 0.927 88 K N 2.712 122.994 120.400 -0.197 0.000 2.052 88 K HA -0.240 4.080 4.320 0.000 0.000 0.215 88 K C 2.042 178.509 176.600 -0.222 0.000 1.053 88 K CA 2.769 58.940 56.287 -0.192 0.000 0.934 88 K CB -1.201 31.212 32.500 -0.145 0.000 0.717 88 K HN 0.549 nan 8.250 nan 0.000 0.450 89 S N -0.566 115.020 115.700 -0.190 0.000 2.370 89 S HA -0.159 4.311 4.470 0.000 0.000 0.226 89 S C 2.123 176.614 174.600 -0.181 0.000 1.033 89 S CA 1.587 59.676 58.200 -0.185 0.000 1.011 89 S CB -0.974 62.165 63.200 -0.101 0.000 0.852 89 S HN 0.088 nan 8.310 nan 0.000 0.457 90 V N 2.137 121.954 119.914 -0.162 0.000 2.343 90 V HA -0.167 3.953 4.120 0.000 0.000 0.247 90 V C 2.911 178.905 176.094 -0.167 0.000 1.051 90 V CA 2.129 64.344 62.300 -0.142 0.000 1.036 90 V CB -1.260 30.501 31.823 -0.104 0.000 0.654 90 V HN 0.561 nan 8.190 nan 0.000 0.451 91 S N -0.461 115.118 115.700 -0.201 0.000 2.370 91 S HA -0.222 4.248 4.470 0.000 0.000 0.226 91 S C 1.948 176.381 174.600 -0.279 0.000 1.033 91 S CA 1.981 60.043 58.200 -0.230 0.000 1.011 91 S CB -0.348 62.698 63.200 -0.257 0.000 0.852 91 S HN 0.484 nan 8.310 nan 0.000 0.457 92 M N -0.114 119.280 119.600 -0.344 0.000 2.099 92 M HA -0.066 4.414 4.480 0.000 0.000 0.262 92 M C 2.295 178.458 176.300 -0.228 0.000 1.067 92 M CA 1.334 56.388 55.300 -0.410 0.000 1.124 92 M CB -0.340 31.959 32.600 -0.503 0.000 1.353 92 M HN 0.262 nan 8.290 nan 0.000 0.410 93 M N 0.246 119.752 119.600 -0.157 0.000 2.296 93 M HA -0.029 4.451 4.480 0.000 0.000 0.265 93 M C 2.029 178.316 176.300 -0.021 0.000 1.064 93 M CA 1.512 56.790 55.300 -0.038 0.000 1.109 93 M CB -0.492 32.082 32.600 -0.043 0.000 1.396 93 M HN 0.246 nan 8.290 nan 0.000 0.430 94 A N 0.204 122.980 122.820 -0.073 0.000 1.843 94 A HA -0.073 4.247 4.320 0.000 0.000 0.213 94 A C 2.051 179.617 177.584 -0.030 0.000 1.202 94 A CA 1.639 53.650 52.037 -0.043 0.000 0.607 94 A CB -0.602 18.357 19.000 -0.067 0.000 0.847 94 A HN 0.639 nan 8.150 nan 0.000 0.445 95 M N -2.805 116.755 119.600 -0.067 0.000 2.428 95 M HA 0.379 4.859 4.480 0.000 0.000 0.239 95 M C 0.758 177.055 176.300 -0.005 0.000 1.121 95 M CA 0.793 56.076 55.300 -0.028 0.000 1.019 95 M CB 0.292 32.882 32.600 -0.016 0.000 1.485 95 M HN 0.164 nan 8.290 nan 0.000 0.484 96 L N 0.314 121.510 121.223 -0.045 0.000 2.653 96 L HA 0.448 4.788 4.340 0.000 0.000 0.230 96 L C 2.158 179.051 176.870 0.039 0.000 1.055 96 L CA 0.910 55.745 54.840 -0.009 0.000 0.880 96 L CB -0.000 41.989 42.059 -0.117 0.000 1.195 96 L HN 0.375 nan 8.230 nan 0.000 0.492 97 G N -1.650 107.173 108.800 0.039 0.000 3.088 97 G HA2 0.317 4.277 3.960 0.000 0.000 0.217 97 G HA3 0.317 4.277 3.960 0.000 0.000 0.217 97 G C 1.225 176.183 174.900 0.096 0.000 1.159 97 G CA 0.405 45.566 45.100 0.102 0.000 0.760 97 G HN 0.445 nan 8.290 nan 0.000 0.550 98 G N 0.585 109.423 108.800 0.064 0.000 2.200 98 G HA2 -0.328 3.632 3.960 0.000 0.000 0.267 98 G HA3 -0.328 3.632 3.960 0.000 0.000 0.267 98 G C 0.294 175.235 174.900 0.068 0.000 0.993 98 G CA 0.531 45.666 45.100 0.058 0.000 0.701 98 G HN 0.572 nan 8.290 nan 0.000 0.524 99 D N 0.255 120.707 120.400 0.088 0.000 2.453 99 D HA 0.318 4.958 4.640 0.000 0.000 0.223 99 D C 1.531 177.876 176.300 0.075 0.000 1.183 99 D CA -0.338 53.727 54.000 0.109 0.000 0.933 99 D CB 0.097 41.012 40.800 0.191 0.000 1.038 99 D HN 0.362 nan 8.370 nan 0.000 0.513 100 K N 1.901 122.337 120.400 0.059 0.000 2.362 100 K HA -0.076 4.244 4.320 0.000 0.000 0.200 100 K C 1.894 178.525 176.600 0.052 0.000 1.046 100 K CA 0.459 56.773 56.287 0.045 0.000 0.952 100 K CB 0.245 32.766 32.500 0.035 0.000 0.753 100 K HN 0.385 nan 8.250 nan 0.000 0.466 101 R N 0.909 121.449 120.500 0.067 0.000 2.316 101 R HA -0.054 4.286 4.340 0.000 0.000 0.202 101 R C 1.549 177.894 176.300 0.075 0.000 1.029 101 R CA 0.819 56.960 56.100 0.068 0.000 1.018 101 R CB -0.455 29.888 30.300 0.072 0.000 0.888 101 R HN 0.225 nan 8.270 nan 0.000 0.471 102 L N 0.463 121.729 121.223 0.070 0.000 2.179 102 L HA -0.029 4.311 4.340 0.000 0.000 0.208 102 L C 2.303 179.217 176.870 0.074 0.000 1.096 102 L CA 0.410 55.284 54.840 0.057 0.000 0.779 102 L CB -0.247 41.814 42.059 0.003 0.000 0.922 102 L HN 0.055 nan 8.230 nan 0.000 0.443 103 I N 0.097 120.702 120.570 0.058 0.000 2.179 103 I HA -0.277 3.893 4.170 0.000 0.000 0.242 103 I C 2.138 178.328 176.117 0.120 0.000 1.088 103 I CA 1.483 62.828 61.300 0.075 0.000 1.357 103 I CB -1.063 36.964 38.000 0.045 0.000 1.051 103 I HN 0.300 nan 8.210 nan 0.000 0.409 104 D N 1.315 121.764 120.400 0.081 0.000 2.104 104 D HA -0.147 4.493 4.640 0.000 0.000 0.194 104 D C 2.282 178.627 176.300 0.074 0.000 0.994 104 D CA 1.661 55.701 54.000 0.067 0.000 0.830 104 D CB -0.129 40.698 40.800 0.044 0.000 0.959 104 D HN 0.309 nan 8.370 nan 0.000 0.452 105 A N 0.980 123.850 122.820 0.083 0.000 1.892 105 A HA -0.267 4.053 4.320 0.000 0.000 0.218 105 A C 2.124 179.768 177.584 0.099 0.000 1.188 105 A CA 1.963 54.044 52.037 0.072 0.000 0.631 105 A CB -1.036 18.013 19.000 0.080 0.000 0.822 105 A HN 0.426 nan 8.150 nan 0.000 0.447 106 H N 0.073 119.178 119.070 0.057 0.000 2.293 106 H HA -0.135 4.421 4.556 0.000 0.000 0.300 106 H C 2.006 177.405 175.328 0.119 0.000 1.082 106 H CA 2.011 58.132 56.048 0.122 0.000 1.308 106 H CB -0.376 29.468 29.762 0.136 0.000 1.375 106 H HN 0.644 nan 8.280 nan 0.000 0.495 107 N N 0.178 118.925 118.700 0.078 0.000 2.094 107 N HA -0.208 4.532 4.740 0.000 0.000 0.191 107 N C 2.154 177.629 175.510 -0.058 0.000 1.023 107 N CA 1.463 54.497 53.050 -0.027 0.000 0.857 107 N CB -0.106 38.398 38.487 0.029 0.000 1.013 107 N HN 0.525 nan 8.380 nan 0.000 0.426 108 Q N 0.097 119.888 119.800 -0.016 0.000 2.170 108 Q HA -0.045 4.295 4.340 0.000 0.000 0.203 108 Q C 2.133 178.126 176.000 -0.011 0.000 0.976 108 Q CA 1.255 57.048 55.803 -0.015 0.000 0.858 108 Q CB -0.002 28.727 28.738 -0.015 0.000 0.907 108 Q HN 0.431 nan 8.270 nan 0.000 0.433 109 A N -0.033 122.763 122.820 -0.040 0.000 1.897 109 A HA -0.097 4.223 4.320 0.000 0.000 0.215 109 A C 2.263 179.880 177.584 0.054 0.000 1.181 109 A CA 0.992 53.014 52.037 -0.025 0.000 0.620 109 A CB -0.494 18.346 19.000 -0.265 0.000 0.821 109 A HN 0.200 nan 8.150 nan 0.000 0.443 110 V N 0.756 120.609 119.914 -0.103 0.000 2.295 110 V HA -0.250 3.870 4.120 0.000 0.000 0.246 110 V C 2.207 178.112 176.094 -0.314 0.000 1.049 110 V CA 2.327 64.382 62.300 -0.410 0.000 1.024 110 V CB -0.872 30.662 31.823 -0.482 0.000 0.648 110 V HN 0.483 nan 8.190 nan 0.000 0.447 111 D N -0.334 119.977 120.400 -0.147 0.000 2.116 111 D HA -0.224 4.416 4.640 0.000 0.000 0.193 111 D C 1.870 178.153 176.300 -0.029 0.000 0.998 111 D CA 1.535 55.488 54.000 -0.079 0.000 0.836 111 D CB -0.422 40.368 40.800 -0.017 0.000 0.951 111 D HN 0.439 nan 8.370 nan 0.000 0.449 112 F N 1.385 121.271 119.950 -0.107 0.000 2.095 112 F HA -0.180 4.347 4.527 0.000 0.000 0.298 112 F C 2.184 177.961 175.800 -0.037 0.000 1.104 112 F CA 1.694 59.661 58.000 -0.056 0.000 1.232 112 F CB -0.380 38.596 39.000 -0.039 0.000 0.987 112 F HN -0.046 nan 8.300 nan 0.000 0.475 113 A N -0.607 122.103 122.820 -0.183 0.000 1.929 113 A HA -0.062 4.258 4.320 0.000 0.000 0.216 113 A C 2.332 179.776 177.584 -0.233 0.000 1.176 113 A CA 1.485 53.403 52.037 -0.198 0.000 0.628 113 A CB -1.328 17.635 19.000 -0.062 0.000 0.816 113 A HN 0.265 nan 8.150 nan 0.000 0.444 114 V N -0.048 119.692 119.914 -0.290 0.000 2.490 114 V HA -0.220 3.900 4.120 0.000 0.000 0.250 114 V C 2.608 178.621 176.094 -0.135 0.000 1.061 114 V CA 2.105 64.288 62.300 -0.195 0.000 1.064 114 V CB -0.691 31.020 31.823 -0.187 0.000 0.670 114 V HN 0.543 nan 8.190 nan 0.000 0.461 115 R N -0.813 119.599 120.500 -0.147 0.000 2.148 115 R HA -0.098 4.242 4.340 0.000 0.000 0.223 115 R C 2.324 178.566 176.300 -0.096 0.000 1.088 115 R CA 0.889 56.929 56.100 -0.100 0.000 0.985 115 R CB -0.126 30.121 30.300 -0.088 0.000 0.880 115 R HN 0.494 nan 8.270 nan 0.000 0.451 116 Q N 0.028 119.740 119.800 -0.146 0.000 2.123 116 Q HA -0.051 4.289 4.340 0.000 0.000 0.199 116 Q C 2.256 178.290 176.000 0.055 0.000 0.966 116 Q CA 1.025 56.814 55.803 -0.023 0.000 0.845 116 Q CB -0.361 28.396 28.738 0.030 0.000 0.907 116 Q HN 0.177 nan 8.270 nan 0.000 0.439 117 V N 1.671 121.485 119.914 -0.166 0.000 2.332 117 V HA -0.262 3.858 4.120 0.000 0.000 0.248 117 V C 2.342 178.463 176.094 0.044 0.000 1.055 117 V CA 2.070 64.179 62.300 -0.319 0.000 1.038 117 V CB -0.531 31.042 31.823 -0.417 0.000 0.651 117 V HN 0.431 nan 8.190 nan 0.000 0.450 118 E N 0.122 120.345 120.200 0.039 0.000 2.160 118 E HA -0.234 4.116 4.350 0.000 0.000 0.195 118 E C 2.107 178.758 176.600 0.086 0.000 0.991 118 E CA 1.197 57.638 56.400 0.069 0.000 0.810 118 E CB -0.219 29.497 29.700 0.026 0.000 0.742 118 E HN 0.612 nan 8.360 nan 0.000 0.466 119 A N 0.344 123.217 122.820 0.087 0.000 2.172 119 A HA -0.069 4.251 4.320 0.000 0.000 0.216 119 A C 1.901 179.561 177.584 0.127 0.000 1.154 119 A CA 0.615 52.705 52.037 0.088 0.000 0.701 119 A CB -0.230 18.817 19.000 0.078 0.000 0.789 119 A HN 0.297 nan 8.150 nan 0.000 0.465 120 L N -0.838 120.507 121.223 0.203 0.000 2.567 120 L HA 0.168 4.508 4.340 0.000 0.000 0.225 120 L C 1.441 178.519 176.870 0.346 0.000 1.119 120 L CA -0.087 54.914 54.840 0.268 0.000 0.871 120 L CB -0.453 41.785 42.059 0.298 0.000 1.036 120 L HN 0.396 nan 8.230 nan 0.000 0.459 121 A N 0.821 123.765 122.820 0.208 0.000 2.587 121 A HA 0.289 4.609 4.320 0.000 0.000 0.235 121 A C 0.564 178.154 177.584 0.011 0.000 1.044 121 A CA 0.851 52.868 52.037 -0.033 0.000 0.754 121 A CB 0.017 18.951 19.000 -0.110 0.000 0.968 121 A HN 0.440 nan 8.150 nan 0.000 0.509 122 S N 0.399 116.085 115.700 -0.024 0.000 2.683 122 S HA 0.826 5.297 4.470 0.000 0.000 0.269 122 S C -0.519 174.063 174.600 -0.029 0.000 1.165 122 S CA 0.014 58.204 58.200 -0.017 0.000 0.840 122 S CB 1.464 64.689 63.200 0.042 0.000 1.169 122 S HN 1.752 nan 8.310 nan 0.000 0.490 123 T N -0.553 113.967 114.554 -0.058 0.000 2.840 123 T HA 0.595 4.945 4.350 0.000 0.000 0.317 123 T C -1.768 172.909 174.700 -0.038 0.000 1.401 123 T CA -0.610 61.470 62.100 -0.033 0.000 1.028 123 T CB 1.759 70.599 68.868 -0.047 0.000 1.317 123 T HN 0.793 nan 8.240 nan 0.000 0.495 124 R N 1.337 121.842 120.500 0.008 0.000 2.308 124 R HA 0.702 5.042 4.340 0.000 0.000 0.305 124 R C -1.169 175.144 176.300 0.021 0.000 1.053 124 R CA -0.330 55.779 56.100 0.015 0.000 0.957 124 R CB 1.180 31.501 30.300 0.035 0.000 1.022 124 R HN 0.366 nan 8.270 nan 0.000 0.461 125 V N 6.720 126.646 119.914 0.020 0.000 2.655 125 V HA 0.381 4.501 4.120 0.000 0.000 0.301 125 V C -0.993 175.128 176.094 0.044 0.000 1.082 125 V CA -0.756 61.575 62.300 0.052 0.000 0.899 125 V CB 1.704 33.584 31.823 0.094 0.000 1.014 125 V HN 0.880 nan 8.190 nan 0.000 0.429 126 M N 6.155 125.781 119.600 0.043 0.000 2.268 126 M HA 0.883 5.363 4.480 0.000 0.000 0.344 126 M C -0.677 175.643 176.300 0.033 0.000 1.106 126 M CA -0.005 55.315 55.300 0.034 0.000 1.010 126 M CB 1.921 34.538 32.600 0.028 0.000 1.649 126 M HN 0.664 nan 8.290 nan 0.000 0.443 127 T N -0.732 113.839 114.554 0.029 0.000 2.921 127 T HA 0.413 4.763 4.350 0.000 0.000 0.297 127 T C -0.622 174.090 174.700 0.019 0.000 1.013 127 T CA -0.626 61.489 62.100 0.025 0.000 0.990 127 T CB 1.198 70.083 68.868 0.028 0.000 1.023 127 T HN 0.868 nan 8.240 nan 0.000 0.447 128 D N 1.477 121.886 120.400 0.016 0.000 2.835 128 D HA -0.182 4.458 4.640 0.000 0.000 0.230 128 D C 1.376 177.684 176.300 0.013 0.000 1.130 128 D CA 1.769 55.777 54.000 0.013 0.000 0.738 128 D CB -1.566 39.241 40.800 0.012 0.000 1.090 128 D HN 1.656 nan 8.370 nan 0.000 0.433 129 G N 0.027 108.836 108.800 0.014 0.000 2.322 129 G HA2 -0.389 3.571 3.960 0.000 0.000 0.264 129 G HA3 -0.389 3.571 3.960 0.000 0.000 0.264 129 G C 0.290 175.198 174.900 0.014 0.000 0.992 129 G CA 1.176 46.284 45.100 0.013 0.000 0.624 129 G HN 0.682 nan 8.290 nan 0.000 0.543 130 Q N 0.533 120.342 119.800 0.014 0.000 2.278 130 Q HA 0.625 4.965 4.340 0.000 0.000 0.257 130 Q C -0.051 175.959 176.000 0.017 0.000 0.928 130 Q CA -0.032 55.779 55.803 0.014 0.000 0.932 130 Q CB 1.757 30.502 28.738 0.013 0.000 1.221 130 Q HN 0.737 nan 8.270 nan 0.000 0.434 131 S N 2.172 117.882 115.700 0.017 0.000 2.565 131 S HA 0.623 5.093 4.470 0.000 0.000 0.290 131 S C -0.668 173.943 174.600 0.017 0.000 1.150 131 S CA -0.540 57.672 58.200 0.020 0.000 1.058 131 S CB 1.494 64.707 63.200 0.021 0.000 1.032 131 S HN 0.838 nan 8.310 nan 0.000 0.510 132 E N 0.544 120.754 120.200 0.016 0.000 2.407 132 E HA 0.468 4.818 4.350 0.000 0.000 0.279 132 E C -1.505 175.098 176.600 0.006 0.000 1.012 132 E CA -1.097 55.310 56.400 0.012 0.000 0.800 132 E CB 0.896 30.603 29.700 0.011 0.000 1.276 132 E HN 0.470 nan 8.360 nan 0.000 0.452 133 T N 1.033 115.591 114.554 0.006 0.000 2.869 133 T HA 0.407 4.757 4.350 0.000 0.000 0.295 133 T C -0.396 174.291 174.700 -0.022 0.000 0.987 133 T CA -0.516 61.583 62.100 -0.002 0.000 1.109 133 T CB 0.992 69.872 68.868 0.021 0.000 0.932 133 T HN 0.311 nan 8.240 nan 0.000 0.518 134 V N 4.518 124.392 119.914 -0.068 0.000 2.444 134 V HA 0.309 4.429 4.120 0.000 0.000 0.294 134 V C 0.290 176.320 176.094 -0.107 0.000 1.022 134 V CA -0.958 61.282 62.300 -0.101 0.000 0.850 134 V CB 1.482 33.188 31.823 -0.196 0.000 0.992 134 V HN 0.788 nan 8.190 nan 0.000 0.426 135 L N 3.551 124.746 121.223 -0.048 0.000 2.543 135 L HA 0.064 4.404 4.340 0.000 0.000 0.285 135 L C 1.354 178.191 176.870 -0.054 0.000 1.236 135 L CA 0.748 55.575 54.840 -0.023 0.000 0.871 135 L CB 0.601 42.664 42.059 0.006 0.000 1.121 135 L HN 0.773 nan 8.230 nan 0.000 0.501 136 T N 0.545 115.074 114.554 -0.043 0.000 2.989 136 T HA 0.149 4.499 4.350 0.000 0.000 0.250 136 T C 1.152 175.839 174.700 -0.022 0.000 0.981 136 T CA 0.539 62.609 62.100 -0.050 0.000 0.980 136 T CB 0.243 69.066 68.868 -0.075 0.000 1.133 136 T HN 0.961 nan 8.240 nan 0.000 0.489 137 G N 2.826 111.622 108.800 -0.007 0.000 2.168 137 G HA2 -0.273 3.687 3.960 0.000 0.000 0.257 137 G HA3 -0.273 3.687 3.960 0.000 0.000 0.257 137 G C -0.162 174.738 174.900 0.000 0.000 0.997 137 G CA 0.650 45.754 45.100 0.005 0.000 0.708 137 G HN 0.835 nan 8.290 nan 0.000 0.520 138 N N -1.367 117.328 118.700 -0.009 0.000 2.287 138 N HA 0.766 5.506 4.740 0.000 0.000 0.289 138 N C -0.752 174.773 175.510 0.026 0.000 1.066 138 N CA -1.187 51.871 53.050 0.012 0.000 0.841 138 N CB 1.919 40.408 38.487 0.003 0.000 1.599 138 N HN 0.190 nan 8.380 nan 0.000 0.476 139 L N 0.617 121.872 121.223 0.053 0.000 2.359 139 L HA 0.729 5.069 4.340 0.000 0.000 0.256 139 L C -1.073 175.868 176.870 0.117 0.000 1.026 139 L CA -1.391 53.484 54.840 0.059 0.000 0.828 139 L CB 2.486 44.553 42.059 0.013 0.000 1.406 139 L HN 0.374 nan 8.230 nan 0.000 0.413 140 V N 1.924 121.912 119.914 0.124 0.000 2.407 140 V HA 0.536 4.656 4.120 0.000 0.000 0.291 140 V C -0.262 175.949 176.094 0.195 0.000 1.018 140 V CA -0.245 62.141 62.300 0.143 0.000 0.842 140 V CB 1.507 33.365 31.823 0.059 0.000 0.996 140 V HN 0.639 nan 8.190 nan 0.000 0.426 141 M N 3.595 123.336 119.600 0.235 0.000 2.591 141 M HA 0.860 5.340 4.480 0.000 0.000 0.306 141 M C -0.497 175.906 176.300 0.173 0.000 1.190 141 M CA -0.601 54.816 55.300 0.195 0.000 0.889 141 M CB 2.631 35.294 32.600 0.103 0.000 1.728 141 M HN 0.628 nan 8.290 nan 0.000 0.458 142 A N 3.336 126.139 122.820 -0.029 0.000 2.335 142 A HA 0.826 5.146 4.320 0.000 0.000 0.304 142 A C -1.251 175.915 177.584 -0.697 0.000 1.118 142 A CA -0.656 51.045 52.037 -0.560 0.000 0.757 142 A CB 0.905 19.505 19.000 -0.667 0.000 1.188 142 A HN 0.839 nan 8.150 nan 0.000 0.460 143 L N 1.879 122.582 121.223 -0.867 0.000 2.325 143 L HA 0.733 5.073 4.340 0.000 0.000 0.278 143 L C -1.279 175.031 176.870 -0.934 0.000 1.023 143 L CA -0.455 54.015 54.840 -0.616 0.000 0.811 143 L CB 1.420 43.288 42.059 -0.318 0.000 1.249 143 L HN 0.676 nan 8.230 nan 0.000 0.431 144 F N 0.282 120.131 119.950 -0.169 0.000 2.557 144 F HA 0.360 4.887 4.527 0.000 0.000 0.316 144 F C 0.001 175.732 175.800 -0.116 0.000 1.141 144 F CA -0.683 57.220 58.000 -0.161 0.000 0.922 144 F CB 1.369 40.284 39.000 -0.142 0.000 1.194 144 F HN 0.391 nan 8.300 nan 0.000 0.443 145 N N 2.280 121.034 118.700 0.091 0.000 2.472 145 N HA 0.359 5.099 4.740 0.000 0.000 0.277 145 N C -0.973 174.659 175.510 0.204 0.000 1.081 145 N CA -0.546 52.544 53.050 0.065 0.000 0.973 145 N CB 0.978 39.496 38.487 0.051 0.000 1.105 145 N HN 0.686 nan 8.380 nan 0.000 0.470 146 H N -0.372 118.554 119.070 -0.240 0.000 2.797 146 H HA 0.187 4.743 4.556 0.000 0.000 0.362 146 H C -0.421 174.734 175.328 -0.289 0.000 1.183 146 H CA -0.894 54.991 56.048 -0.272 0.000 1.197 146 H CB 1.852 31.350 29.762 -0.440 0.000 1.835 146 H HN 0.701 nan 8.280 nan 0.000 0.567 147 D N -1.072 119.369 120.400 0.068 0.000 2.525 147 D HA 0.081 4.721 4.640 0.000 0.000 0.231 147 D C -0.432 176.016 176.300 0.247 0.000 1.216 147 D CA 0.037 54.109 54.000 0.119 0.000 0.813 147 D CB 0.566 41.458 40.800 0.154 0.000 1.108 147 D HN 0.218 nan 8.370 nan 0.000 0.524 148 T N 0.523 115.272 114.554 0.326 0.000 2.848 148 T HA 0.564 4.914 4.350 0.000 0.000 0.285 148 T C 0.074 174.977 174.700 0.338 0.000 0.995 148 T CA -0.687 61.638 62.100 0.375 0.000 0.970 148 T CB 1.827 70.900 68.868 0.340 0.000 0.976 148 T HN 0.193 nan 8.240 nan 0.000 0.441 149 S N 2.766 118.607 115.700 0.234 0.000 2.633 149 S HA 0.286 4.756 4.470 0.000 0.000 0.257 149 S C 1.397 176.076 174.600 0.131 0.000 1.265 149 S CA -0.654 57.624 58.200 0.130 0.000 0.980 149 S CB 0.770 64.012 63.200 0.070 0.000 1.017 149 S HN 0.724 nan 8.310 nan 0.000 0.577 150 R N 0.380 120.928 120.500 0.080 0.000 2.115 150 R HA -0.073 4.267 4.340 0.000 0.000 0.230 150 R C 0.141 176.488 176.300 0.079 0.000 1.111 150 R CA 1.699 57.845 56.100 0.076 0.000 0.976 150 R CB -0.523 29.806 30.300 0.049 0.000 0.870 150 R HN 0.893 nan 8.270 nan 0.000 0.445 151 D N 0.025 120.475 120.400 0.084 0.000 2.587 151 D HA 0.006 4.646 4.640 0.000 0.000 0.233 151 D C -0.511 175.875 176.300 0.143 0.000 1.213 151 D CA -0.240 53.814 54.000 0.090 0.000 0.827 151 D CB 0.316 41.158 40.800 0.069 0.000 1.006 151 D HN -0.053 nan 8.370 nan 0.000 0.490 152 Q N -0.255 119.652 119.800 0.179 0.000 2.453 152 Q HA -0.175 4.165 4.340 0.000 0.000 0.294 152 Q C -0.637 175.675 176.000 0.521 0.000 1.295 152 Q CA 1.013 56.986 55.803 0.284 0.000 0.853 152 Q CB -1.385 27.457 28.738 0.172 0.000 1.193 152 Q HN 0.593 nan 8.270 nan 0.000 0.461 153 E N -0.313 120.121 120.200 0.391 0.000 2.263 153 E HA 0.505 4.855 4.350 0.000 0.000 0.264 153 E C -2.440 174.089 176.600 -0.117 0.000 0.923 153 E CA -2.384 54.147 56.400 0.219 0.000 0.802 153 E CB 1.134 30.896 29.700 0.103 0.000 1.228 153 E HN -0.127 nan 8.360 nan 0.000 0.417 154 P HA 0.018 nan 4.420 nan 0.000 0.263 154 P C -0.779 176.312 177.300 -0.348 0.000 1.195 154 P CA 0.509 63.076 63.100 -0.889 0.000 0.762 154 P CB 0.315 31.289 31.700 -1.210 0.000 0.799 155 Q N 3.129 122.848 119.800 -0.136 0.000 2.759 155 Q HA 0.292 4.632 4.340 0.000 0.000 0.225 155 Q C -1.578 174.481 176.000 0.098 0.000 0.823 155 Q CA -0.779 55.015 55.803 -0.015 0.000 0.828 155 Q CB 0.711 29.481 28.738 0.053 0.000 1.425 155 Q HN 0.257 nan 8.270 nan 0.000 0.449 156 L N 6.122 127.313 121.223 -0.052 0.000 2.433 156 L HA 0.352 4.692 4.340 0.000 0.000 0.275 156 L C -0.963 175.848 176.870 -0.098 0.000 1.128 156 L CA 0.683 55.434 54.840 -0.148 0.000 0.875 156 L CB 0.147 42.023 42.059 -0.306 0.000 1.171 156 L HN 0.610 nan 8.230 nan 0.000 0.463 157 H N 1.517 120.522 119.070 -0.107 0.000 3.008 157 H HA 0.606 5.162 4.556 0.000 0.000 0.354 157 H C -1.344 174.031 175.328 0.079 0.000 1.252 157 H CA -0.955 55.084 56.048 -0.015 0.000 1.117 157 H CB 1.337 31.036 29.762 -0.104 0.000 1.857 157 H HN 0.429 nan 8.280 nan 0.000 0.547 158 T N 1.951 116.637 114.554 0.220 0.000 2.841 158 T HA 0.201 4.551 4.350 0.000 0.000 0.285 158 T C -0.590 174.166 174.700 0.094 0.000 0.991 158 T CA -0.666 61.512 62.100 0.129 0.000 0.966 158 T CB 0.687 69.638 68.868 0.140 0.000 0.962 158 T HN 0.468 nan 8.240 nan 0.000 0.438 159 H N 2.214 121.370 119.070 0.143 0.000 2.761 159 H HA 0.434 4.990 4.556 0.000 0.000 0.284 159 H C 0.076 175.506 175.328 0.170 0.000 1.105 159 H CA -0.384 55.786 56.048 0.203 0.000 1.352 159 H CB 0.767 30.694 29.762 0.276 0.000 1.423 159 H HN 0.720 nan 8.280 nan 0.000 0.464 160 A N 5.313 128.294 122.820 0.269 0.000 2.527 160 A HA 0.266 4.586 4.320 0.000 0.000 0.313 160 A C 0.324 178.023 177.584 0.191 0.000 1.410 160 A CA -0.569 51.582 52.037 0.190 0.000 1.060 160 A CB -0.228 18.928 19.000 0.260 0.000 1.137 160 A HN 0.452 nan 8.150 nan 0.000 0.542 161 V N 4.169 124.171 119.914 0.148 0.000 2.427 161 V HA 0.113 4.233 4.120 0.000 0.000 0.268 161 V C 0.176 176.389 176.094 0.198 0.000 1.046 161 V CA -0.120 62.279 62.300 0.165 0.000 0.970 161 V CB 1.070 32.986 31.823 0.155 0.000 1.001 161 V HN 0.531 nan 8.190 nan 0.000 0.476 162 V N 5.756 125.805 119.914 0.224 0.000 2.348 162 V HA 0.518 4.638 4.120 0.000 0.000 0.270 162 V C 0.786 176.968 176.094 0.147 0.000 1.037 162 V CA -0.552 61.886 62.300 0.231 0.000 0.872 162 V CB 1.124 33.177 31.823 0.383 0.000 1.002 162 V HN 0.957 nan 8.190 nan 0.000 0.464 163 A N 3.933 126.820 122.820 0.112 0.000 2.445 163 A HA 0.209 4.529 4.320 0.000 0.000 0.242 163 A C 0.850 178.437 177.584 0.006 0.000 1.075 163 A CA -0.136 51.922 52.037 0.035 0.000 0.777 163 A CB -0.114 18.914 19.000 0.046 0.000 1.013 163 A HN 0.856 nan 8.150 nan 0.000 0.493 164 N N 0.897 119.564 118.700 -0.054 0.000 3.115 164 N HA 0.230 4.970 4.740 0.000 0.000 0.305 164 N C -0.558 175.011 175.510 0.099 0.000 1.305 164 N CA 0.483 53.500 53.050 -0.054 0.000 1.154 164 N CB -0.606 37.719 38.487 -0.271 0.000 1.454 164 N HN 0.737 nan 8.380 nan 0.000 0.551 165 V N -2.335 117.635 119.914 0.094 0.000 2.971 165 V HA 0.836 4.956 4.120 0.000 0.000 0.309 165 V C -0.445 175.793 176.094 0.240 0.000 1.130 165 V CA -0.701 61.698 62.300 0.165 0.000 0.964 165 V CB 1.627 33.479 31.823 0.048 0.000 1.029 165 V HN 0.099 nan 8.190 nan 0.000 0.427 166 T N 2.208 116.982 114.554 0.366 0.000 3.012 166 T HA 0.399 4.749 4.350 0.000 0.000 0.330 166 T C -1.354 173.452 174.700 0.177 0.000 1.321 166 T CA -0.331 61.941 62.100 0.286 0.000 1.067 166 T CB 2.057 70.966 68.868 0.068 0.000 1.235 166 T HN 1.172 nan 8.240 nan 0.000 0.479 167 Q N 2.570 122.245 119.800 -0.207 0.000 2.267 167 Q HA 0.382 4.722 4.340 0.000 0.000 0.255 167 Q C -0.961 174.930 176.000 -0.182 0.000 0.923 167 Q CA -0.504 54.965 55.803 -0.556 0.000 0.925 167 Q CB 0.578 28.619 28.738 -1.162 0.000 1.195 167 Q HN 0.734 nan 8.270 nan 0.000 0.417 168 H N 5.301 124.228 119.070 -0.239 0.000 2.823 168 H HA 0.181 4.737 4.556 0.000 0.000 0.332 168 H C -0.576 174.670 175.328 -0.137 0.000 0.980 168 H CA -0.628 55.336 56.048 -0.141 0.000 1.286 168 H CB 0.715 30.433 29.762 -0.072 0.000 1.541 168 H HN 0.884 nan 8.280 nan 0.000 0.521 169 N N 3.639 122.181 118.700 -0.264 0.000 2.721 169 N HA -0.203 4.537 4.740 0.000 0.000 0.249 169 N C 1.102 176.469 175.510 -0.239 0.000 1.072 169 N CA 1.603 54.473 53.050 -0.300 0.000 0.710 169 N CB -1.271 36.937 38.487 -0.466 0.000 0.993 169 N HN 1.093 nan 8.380 nan 0.000 0.547 170 G N -1.119 107.536 108.800 -0.241 0.000 2.199 170 G HA2 -0.320 3.640 3.960 0.000 0.000 0.254 170 G HA3 -0.320 3.640 3.960 0.000 0.000 0.254 170 G C -0.161 174.571 174.900 -0.280 0.000 0.982 170 G CA 0.556 45.504 45.100 -0.253 0.000 0.632 170 G HN 0.533 nan 8.290 nan 0.000 0.529 171 E N -0.535 119.523 120.200 -0.237 0.000 2.197 171 E HA 0.411 4.761 4.350 0.000 0.000 0.281 171 E C -0.602 175.915 176.600 -0.139 0.000 0.995 171 E CA -0.955 55.361 56.400 -0.140 0.000 0.808 171 E CB 0.724 30.389 29.700 -0.058 0.000 1.093 171 E HN 0.332 nan 8.360 nan 0.000 0.394 172 W N 3.504 124.807 121.300 0.005 0.000 2.388 172 W HA 0.178 4.838 4.660 0.000 0.000 0.308 172 W C 0.505 177.039 176.519 0.025 0.000 1.263 172 W CA -0.204 57.147 57.345 0.010 0.000 1.286 172 W CB 0.593 30.045 29.460 -0.013 0.000 1.294 172 W HN 0.220 nan 8.180 nan 0.000 0.493 173 K N 1.378 121.942 120.400 0.273 0.000 2.331 173 K HA 0.568 4.888 4.320 0.000 0.000 0.238 173 K C -0.262 176.455 176.600 0.194 0.000 1.058 173 K CA -1.095 55.309 56.287 0.195 0.000 0.871 173 K CB 1.546 34.135 32.500 0.148 0.000 1.292 173 K HN 0.032 nan 8.250 nan 0.000 0.470 174 T N 0.988 115.635 114.554 0.156 0.000 2.882 174 T HA 0.243 4.593 4.350 0.000 0.000 0.287 174 T C 1.257 176.023 174.700 0.109 0.000 0.992 174 T CA -0.316 61.871 62.100 0.146 0.000 1.076 174 T CB 0.557 69.510 68.868 0.141 0.000 0.961 174 T HN 0.376 nan 8.240 nan 0.000 0.490 175 L N 2.296 123.583 121.223 0.105 0.000 2.095 175 L HA 0.065 4.406 4.340 0.000 0.000 0.204 175 L C 1.811 178.796 176.870 0.191 0.000 1.080 175 L CA 0.315 55.221 54.840 0.110 0.000 0.759 175 L CB -0.344 41.767 42.059 0.086 0.000 0.914 175 L HN 0.649 nan 8.230 nan 0.000 0.439 176 S N -1.051 114.773 115.700 0.207 0.000 2.580 176 S HA 0.175 4.645 4.470 0.000 0.000 0.266 176 S C 0.094 174.766 174.600 0.120 0.000 1.354 176 S CA -0.602 57.715 58.200 0.195 0.000 1.008 176 S CB 1.397 64.675 63.200 0.130 0.000 0.898 176 S HN 0.129 nan 8.310 nan 0.000 0.555 177 S N -0.074 115.687 115.700 0.102 0.000 2.561 177 S HA 0.381 4.851 4.470 0.000 0.000 0.303 177 S C -0.376 174.258 174.600 0.056 0.000 1.110 177 S CA -0.727 57.517 58.200 0.073 0.000 1.034 177 S CB 0.861 64.101 63.200 0.067 0.000 1.010 177 S HN 0.746 nan 8.310 nan 0.000 0.482 178 D N 3.145 123.573 120.400 0.047 0.000 2.338 178 D HA 0.133 4.773 4.640 0.000 0.000 0.239 178 D C -0.248 176.071 176.300 0.031 0.000 1.095 178 D CA 0.352 54.374 54.000 0.037 0.000 0.888 178 D CB -0.171 40.651 40.800 0.036 0.000 0.899 178 D HN 0.411 nan 8.370 nan 0.000 0.525 179 K N 0.413 120.832 120.400 0.032 0.000 2.535 179 K HA 0.374 4.694 4.320 0.000 0.000 0.250 179 K C -0.705 175.909 176.600 0.023 0.000 0.948 179 K CA -1.082 55.220 56.287 0.025 0.000 0.796 179 K CB 2.935 35.450 32.500 0.024 0.000 1.216 179 K HN -0.050 nan 8.250 nan 0.000 0.432 180 V N 0.115 120.038 119.914 0.016 0.000 2.872 180 V HA 0.709 4.829 4.120 0.000 0.000 0.307 180 V C 0.765 176.866 176.094 0.012 0.000 1.072 180 V CA 0.547 62.854 62.300 0.011 0.000 1.148 180 V CB 0.256 32.081 31.823 0.003 0.000 0.954 180 V HN 1.048 nan 8.190 nan 0.000 0.490 181 G N 2.662 111.468 108.800 0.010 0.000 2.441 181 G HA2 0.109 4.069 3.960 0.000 0.000 0.222 181 G HA3 0.109 4.069 3.960 0.000 0.000 0.222 181 G C -0.743 174.164 174.900 0.012 0.000 1.254 181 G CA -0.831 44.275 45.100 0.011 0.000 0.959 181 G HN 0.771 nan 8.290 nan 0.000 0.474 182 K N 2.350 122.759 120.400 0.014 0.000 2.404 182 K HA 0.179 4.499 4.320 0.000 0.000 0.271 182 K C 0.894 177.506 176.600 0.020 0.000 1.130 182 K CA 0.997 57.294 56.287 0.015 0.000 1.181 182 K CB -0.280 32.230 32.500 0.016 0.000 0.840 182 K HN 0.895 nan 8.250 nan 0.000 0.483 183 T N 1.014 115.578 114.554 0.017 0.000 2.588 183 T HA -0.068 4.282 4.350 0.000 0.000 0.236 183 T C 0.797 175.520 174.700 0.039 0.000 1.027 183 T CA -0.009 62.103 62.100 0.020 0.000 1.167 183 T CB 0.323 69.199 68.868 0.014 0.000 1.014 183 T HN 0.615 nan 8.240 nan 0.000 0.476 184 G N 2.061 110.891 108.800 0.050 0.000 2.583 184 G HA2 0.519 4.479 3.960 0.000 0.000 0.280 184 G HA3 0.519 4.479 3.960 0.000 0.000 0.280 184 G C 0.208 175.181 174.900 0.122 0.000 1.376 184 G CA -0.705 44.451 45.100 0.093 0.000 1.043 184 G HN 0.691 nan 8.290 nan 0.000 0.538 185 F N -0.169 119.783 119.950 0.004 0.000 2.026 185 F HA -0.041 4.486 4.527 0.000 0.000 0.296 185 F C 2.268 178.028 175.800 -0.067 0.000 1.133 185 F CA 1.843 59.832 58.000 -0.018 0.000 1.188 185 F CB -0.196 38.800 39.000 -0.007 0.000 0.968 185 F HN 0.215 nan 8.300 nan 0.000 0.476 186 I N 0.367 120.749 120.570 -0.313 0.000 2.493 186 I HA -0.242 3.928 4.170 0.000 0.000 0.254 186 I C 2.323 178.352 176.117 -0.148 0.000 1.160 186 I CA 1.751 62.733 61.300 -0.529 0.000 1.445 186 I CB -0.471 37.196 38.000 -0.554 0.000 1.086 186 I HN 0.523 nan 8.210 nan 0.000 0.433 187 E N 0.665 120.828 120.200 -0.061 0.000 2.072 187 E HA -0.248 4.102 4.350 0.000 0.000 0.190 187 E C 1.757 178.362 176.600 0.009 0.000 0.982 187 E CA 1.233 57.633 56.400 0.000 0.000 0.803 187 E CB -0.163 29.527 29.700 -0.018 0.000 0.755 187 E HN 0.423 nan 8.360 nan 0.000 0.453 188 N N 0.355 119.026 118.700 -0.048 0.000 2.309 188 N HA -0.101 4.639 4.740 0.000 0.000 0.182 188 N C 1.798 177.285 175.510 -0.038 0.000 1.018 188 N CA 1.126 54.156 53.050 -0.033 0.000 0.876 188 N CB 0.146 38.626 38.487 -0.012 0.000 0.972 188 N HN 0.127 nan 8.380 nan 0.000 0.434 189 V N 0.223 120.034 119.914 -0.171 0.000 2.548 189 V HA -0.170 3.950 4.120 0.000 0.000 0.249 189 V C 1.689 177.746 176.094 -0.063 0.000 1.055 189 V CA 1.118 63.345 62.300 -0.122 0.000 1.065 189 V CB -0.624 30.888 31.823 -0.518 0.000 0.681 189 V HN 0.205 nan 8.190 nan 0.000 0.462 190 Y N 0.745 120.974 120.300 -0.119 0.000 2.163 190 Y HA -0.116 4.434 4.550 0.000 0.000 0.288 190 Y C 2.566 178.424 175.900 -0.071 0.000 1.136 190 Y CA 1.505 59.554 58.100 -0.085 0.000 1.147 190 Y CB -0.664 37.742 38.460 -0.090 0.000 0.987 190 Y HN 0.181 nan 8.280 nan 0.000 0.509 191 A N -0.071 122.802 122.820 0.089 0.000 2.084 191 A HA -0.195 4.125 4.320 0.000 0.000 0.221 191 A C 1.559 179.109 177.584 -0.057 0.000 1.161 191 A CA 1.936 53.981 52.037 0.013 0.000 0.653 191 A CB -0.459 18.539 19.000 -0.004 0.000 0.802 191 A HN 0.500 nan 8.150 nan 0.000 0.457 192 N N -1.298 117.347 118.700 -0.091 0.000 2.200 192 N HA 0.031 4.771 4.740 0.000 0.000 0.224 192 N C 1.321 176.682 175.510 -0.248 0.000 1.179 192 N CA 0.332 53.221 53.050 -0.269 0.000 0.877 192 N CB 0.316 38.480 38.487 -0.538 0.000 1.072 192 N HN 0.734 nan 8.380 nan 0.000 0.519 193 Q N 0.854 120.596 119.800 -0.096 0.000 2.096 193 Q HA -0.170 4.170 4.340 0.000 0.000 0.208 193 Q C 1.503 177.444 176.000 -0.098 0.000 0.993 193 Q CA 1.708 57.465 55.803 -0.076 0.000 0.862 193 Q CB 0.041 28.691 28.738 -0.146 0.000 0.915 193 Q HN 0.146 nan 8.270 nan 0.000 0.416 194 I N 0.553 121.027 120.570 -0.161 0.000 2.179 194 I HA -0.236 3.934 4.170 0.000 0.000 0.242 194 I C 2.273 178.302 176.117 -0.147 0.000 1.088 194 I CA 1.519 62.692 61.300 -0.212 0.000 1.357 194 I CB -0.813 36.974 38.000 -0.354 0.000 1.051 194 I HN 0.322 nan 8.210 nan 0.000 0.409 195 A N -0.349 122.350 122.820 -0.202 0.000 1.902 195 A HA -0.208 4.112 4.320 0.000 0.000 0.217 195 A C 2.293 179.792 177.584 -0.142 0.000 1.181 195 A CA 1.603 53.511 52.037 -0.215 0.000 0.623 195 A CB -1.164 17.618 19.000 -0.363 0.000 0.818 195 A HN 0.401 nan 8.150 nan 0.000 0.443 196 F N 0.005 119.968 119.950 0.023 0.000 2.186 196 F HA -0.018 4.509 4.527 0.000 0.000 0.299 196 F C 2.669 178.590 175.800 0.202 0.000 1.090 196 F CA 0.605 58.666 58.000 0.102 0.000 1.307 196 F CB -0.449 38.593 39.000 0.071 0.000 1.019 196 F HN 0.335 nan 8.300 nan 0.000 0.489 197 G N 0.118 109.075 108.800 0.263 0.000 2.421 197 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 197 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 197 G C 1.821 176.899 174.900 0.296 0.000 1.171 197 G CA 0.398 45.644 45.100 0.243 0.000 0.775 197 G HN 0.066 nan 8.290 nan 0.000 0.543 198 R N 0.124 120.737 120.500 0.189 0.000 2.096 198 R HA 0.077 4.417 4.340 0.000 0.000 0.235 198 R C 2.672 179.120 176.300 0.247 0.000 1.127 198 R CA 0.549 56.766 56.100 0.195 0.000 0.968 198 R CB -1.009 29.364 30.300 0.123 0.000 0.861 198 R HN 0.409 nan 8.270 nan 0.000 0.440 199 L N -0.528 120.862 121.223 0.278 0.000 1.989 199 L HA -0.246 4.094 4.340 0.000 0.000 0.211 199 L C 2.499 179.619 176.870 0.416 0.000 1.071 199 L CA 1.759 56.816 54.840 0.360 0.000 0.749 199 L CB -0.763 41.499 42.059 0.338 0.000 0.890 199 L HN 0.129 nan 8.230 nan 0.000 0.431 200 Y N 0.871 121.374 120.300 0.338 0.000 2.070 200 Y HA -0.331 4.219 4.550 0.000 0.000 0.280 200 Y C 2.897 178.958 175.900 0.269 0.000 1.148 200 Y CA 1.932 60.206 58.100 0.289 0.000 1.125 200 Y CB -0.419 38.259 38.460 0.363 0.000 0.975 200 Y HN -0.020 nan 8.280 nan 0.000 0.492 201 R N 0.030 120.635 120.500 0.174 0.000 2.119 201 R HA -0.273 4.067 4.340 0.000 0.000 0.246 201 R C 2.145 178.608 176.300 0.272 0.000 1.146 201 R CA 2.207 58.413 56.100 0.175 0.000 0.962 201 R CB -0.383 30.102 30.300 0.309 0.000 0.863 201 R HN 0.403 nan 8.270 nan 0.000 0.442 202 E N 0.189 120.504 120.200 0.192 0.000 2.216 202 E HA -0.122 4.228 4.350 0.000 0.000 0.192 202 E C 1.597 178.189 176.600 -0.013 0.000 0.988 202 E CA 1.066 57.532 56.400 0.111 0.000 0.834 202 E CB 0.104 29.867 29.700 0.104 0.000 0.772 202 E HN 0.125 nan 8.360 nan 0.000 0.479 203 K N -0.214 120.153 120.400 -0.056 0.000 2.116 203 K HA -0.012 4.308 4.320 0.000 0.000 0.203 203 K C 1.856 178.364 176.600 -0.153 0.000 1.052 203 K CA 0.661 56.831 56.287 -0.194 0.000 0.952 203 K CB -0.430 31.929 32.500 -0.236 0.000 0.729 203 K HN 0.200 nan 8.250 nan 0.000 0.446 204 L N 1.242 122.385 121.223 -0.133 0.000 2.056 204 L HA -0.046 4.294 4.340 0.000 0.000 0.207 204 L C 2.093 179.010 176.870 0.078 0.000 1.078 204 L CA 1.964 56.787 54.840 -0.027 0.000 0.749 204 L CB -0.668 41.362 42.059 -0.048 0.000 0.901 204 L HN 0.220 nan 8.230 nan 0.000 0.433 205 K N -0.351 120.078 120.400 0.047 0.000 2.103 205 K HA -0.208 4.112 4.320 0.000 0.000 0.207 205 K C 1.921 178.354 176.600 -0.279 0.000 1.048 205 K CA 1.845 57.891 56.287 -0.403 0.000 0.930 205 K CB -0.150 31.924 32.500 -0.710 0.000 0.716 205 K HN 0.497 nan 8.250 nan 0.000 0.444 206 E N -0.229 119.863 120.200 -0.179 0.000 2.047 206 E HA -0.188 4.162 4.350 0.000 0.000 0.191 206 E C 2.223 178.760 176.600 -0.106 0.000 0.987 206 E CA 1.144 57.454 56.400 -0.149 0.000 0.799 206 E CB 0.047 29.658 29.700 -0.149 0.000 0.752 206 E HN 0.344 nan 8.360 nan 0.000 0.449 207 Q N 0.366 120.118 119.800 -0.081 0.000 1.993 207 Q HA -0.130 4.211 4.340 0.000 0.000 0.202 207 Q C 2.513 178.516 176.000 0.005 0.000 0.984 207 Q CA 1.016 56.798 55.803 -0.035 0.000 0.837 207 Q CB -0.832 27.895 28.738 -0.017 0.000 0.902 207 Q HN 0.196 nan 8.270 nan 0.000 0.423 208 V N 1.841 121.766 119.914 0.018 0.000 2.282 208 V HA -0.272 3.848 4.120 0.000 0.000 0.249 208 V C 2.167 178.310 176.094 0.081 0.000 1.057 208 V CA 2.144 64.486 62.300 0.071 0.000 1.032 208 V CB -0.554 31.312 31.823 0.071 0.000 0.645 208 V HN 0.426 nan 8.190 nan 0.000 0.447 209 E N -0.300 119.875 120.200 -0.042 0.000 2.268 209 E HA -0.117 4.233 4.350 0.000 0.000 0.195 209 E C 2.217 178.804 176.600 -0.022 0.000 0.995 209 E CA 0.977 57.350 56.400 -0.044 0.000 0.836 209 E CB -0.242 29.382 29.700 -0.126 0.000 0.763 209 E HN 0.633 nan 8.360 nan 0.000 0.491 210 A N 0.874 123.683 122.820 -0.019 0.000 2.014 210 A HA -0.081 4.239 4.320 0.000 0.000 0.218 210 A C 2.025 179.607 177.584 -0.004 0.000 1.163 210 A CA 0.695 52.719 52.037 -0.021 0.000 0.652 210 A CB -0.309 18.675 19.000 -0.025 0.000 0.808 210 A HN 0.149 nan 8.150 nan 0.000 0.449 211 L N -1.645 119.606 121.223 0.046 0.000 2.552 211 L HA 0.124 4.464 4.340 0.000 0.000 0.227 211 L C 1.857 178.688 176.870 -0.065 0.000 1.146 211 L CA 0.711 55.580 54.840 0.049 0.000 0.858 211 L CB -0.127 42.051 42.059 0.198 0.000 0.969 211 L HN 0.602 nan 8.230 nan 0.000 0.451 212 G N -2.045 106.714 108.800 -0.067 0.000 2.316 212 G HA2 -0.258 3.703 3.960 0.000 0.000 0.203 212 G HA3 -0.258 3.703 3.960 0.000 0.000 0.203 212 G C 0.123 174.911 174.900 -0.187 0.000 0.999 212 G CA -0.556 44.444 45.100 -0.167 0.000 0.649 212 G HN 0.161 nan 8.290 nan 0.000 0.489 213 Y N 1.914 122.171 120.300 -0.071 0.000 2.511 213 Y HA 0.468 5.018 4.550 0.000 0.000 0.347 213 Y C 1.237 177.097 175.900 -0.066 0.000 1.257 213 Y CA 0.423 58.482 58.100 -0.068 0.000 1.469 213 Y CB 0.417 38.888 38.460 0.018 0.000 1.353 213 Y HN 0.225 nan 8.280 nan 0.000 0.617 214 E N 0.168 120.460 120.200 0.155 0.000 2.227 214 E HA 0.491 4.841 4.350 0.000 0.000 0.268 214 E C -0.791 175.867 176.600 0.096 0.000 0.990 214 E CA -0.785 55.659 56.400 0.074 0.000 0.856 214 E CB 1.690 31.430 29.700 0.067 0.000 1.159 214 E HN 0.647 nan 8.360 nan 0.000 0.401 215 T N -1.319 113.235 114.554 -0.000 0.000 2.900 215 T HA 0.527 4.877 4.350 0.000 0.000 0.303 215 T C -1.037 173.683 174.700 0.033 0.000 1.142 215 T CA -1.113 60.983 62.100 -0.006 0.000 1.007 215 T CB 1.756 70.375 68.868 -0.414 0.000 1.156 215 T HN 0.582 nan 8.240 nan 0.000 0.490 216 E N 0.862 121.146 120.200 0.139 0.000 2.308 216 E HA 0.583 4.933 4.350 0.000 0.000 0.275 216 E C -1.402 175.308 176.600 0.184 0.000 0.890 216 E CA -1.195 55.275 56.400 0.118 0.000 0.754 216 E CB 2.055 31.821 29.700 0.109 0.000 1.207 216 E HN 0.435 nan 8.360 nan 0.000 0.426 217 V N 3.296 123.293 119.914 0.139 0.000 2.572 217 V HA 0.042 4.162 4.120 0.000 0.000 0.291 217 V C 0.946 177.111 176.094 0.119 0.000 1.039 217 V CA 0.405 62.801 62.300 0.161 0.000 1.055 217 V CB 1.100 32.986 31.823 0.105 0.000 0.969 217 V HN 0.731 nan 8.190 nan 0.000 0.482 218 V N 1.872 121.856 119.914 0.117 0.000 3.432 218 V HA 0.776 4.896 4.120 0.000 0.000 0.298 218 V C 0.508 176.628 176.094 0.043 0.000 1.464 218 V CA 0.759 63.101 62.300 0.070 0.000 1.046 218 V CB 0.114 31.974 31.823 0.062 0.000 0.887 218 V HN 0.932 nan 8.190 nan 0.000 0.441 219 G N -0.108 108.720 108.800 0.045 0.000 2.634 219 G HA2 0.402 4.362 3.960 0.000 0.000 0.309 219 G HA3 0.402 4.362 3.960 0.000 0.000 0.309 219 G C -1.324 173.572 174.900 -0.007 0.000 1.299 219 G CA -1.029 44.080 45.100 0.015 0.000 0.798 219 G HN 0.162 nan 8.290 nan 0.000 0.490 220 K N 0.347 120.708 120.400 -0.064 0.000 2.230 220 K HA 0.262 4.583 4.320 0.000 0.000 0.253 220 K C -0.153 176.365 176.600 -0.136 0.000 1.008 220 K CA -0.245 55.908 56.287 -0.224 0.000 0.910 220 K CB 0.068 32.300 32.500 -0.447 0.000 0.994 220 K HN 0.635 nan 8.250 nan 0.000 0.495 221 H N -0.433 118.666 119.070 0.049 0.000 2.692 221 H HA -0.167 4.389 4.556 0.000 0.000 0.316 221 H C 0.926 176.311 175.328 0.096 0.000 1.176 221 H CA 0.784 56.869 56.048 0.061 0.000 1.142 221 H CB -2.074 27.719 29.762 0.052 0.000 1.475 221 H HN 1.131 nan 8.280 nan 0.000 0.423 222 G N -0.336 108.560 108.800 0.160 0.000 2.212 222 G HA2 -0.407 3.553 3.960 0.000 0.000 0.267 222 G HA3 -0.407 3.553 3.960 0.000 0.000 0.267 222 G C 0.560 175.629 174.900 0.281 0.000 1.002 222 G CA 0.623 45.845 45.100 0.203 0.000 0.729 222 G HN 0.536 nan 8.290 nan 0.000 0.517 223 M N 0.935 120.648 119.600 0.190 0.000 2.284 223 M HA 0.406 4.886 4.480 0.000 0.000 0.351 223 M C 0.890 177.303 176.300 0.188 0.000 1.443 223 M CA 0.656 56.027 55.300 0.119 0.000 1.031 223 M CB 0.016 32.653 32.600 0.060 0.000 1.893 223 M HN 0.429 nan 8.290 nan 0.000 0.456 224 W N 3.209 124.536 121.300 0.045 0.000 2.992 224 W HA 0.761 5.421 4.660 0.000 0.000 0.342 224 W C -1.033 175.501 176.519 0.025 0.000 1.176 224 W CA -0.869 56.495 57.345 0.032 0.000 1.118 224 W CB 1.049 30.527 29.460 0.029 0.000 1.457 224 W HN 0.377 nan 8.180 nan 0.000 0.573 225 E N 0.789 121.247 120.200 0.429 0.000 2.445 225 E HA 0.449 4.799 4.350 0.000 0.000 0.273 225 E C -1.025 175.824 176.600 0.415 0.000 0.961 225 E CA -1.370 55.193 56.400 0.272 0.000 0.807 225 E CB 2.682 32.437 29.700 0.093 0.000 1.362 225 E HN 0.398 nan 8.360 nan 0.000 0.453 226 M N 2.081 121.854 119.600 0.288 0.000 2.113 226 M HA 0.305 4.785 4.480 0.000 0.000 0.352 226 M C -2.357 174.094 176.300 0.253 0.000 1.170 226 M CA -1.778 53.712 55.300 0.315 0.000 1.053 226 M CB 1.081 33.879 32.600 0.329 0.000 1.601 226 M HN -0.095 nan 8.290 nan 0.000 0.459 227 P HA -0.013 nan 4.420 nan 0.000 0.263 227 P C 0.834 178.300 177.300 0.276 0.000 1.175 227 P CA 1.073 64.311 63.100 0.229 0.000 0.761 227 P CB 0.497 32.326 31.700 0.216 0.000 0.794 228 G N 1.171 110.066 108.800 0.158 0.000 2.253 228 G HA2 -0.247 3.713 3.960 0.000 0.000 0.251 228 G HA3 -0.247 3.713 3.960 0.000 0.000 0.251 228 G C 0.148 174.964 174.900 -0.140 0.000 0.998 228 G CA -0.019 45.176 45.100 0.157 0.000 0.621 228 G HN 0.556 nan 8.290 nan 0.000 0.524 229 V N 2.514 122.217 119.914 -0.352 0.000 2.470 229 V HA 0.321 4.441 4.120 0.000 0.000 0.276 229 V C -1.070 174.727 176.094 -0.496 0.000 1.040 229 V CA -0.484 61.350 62.300 -0.777 0.000 1.008 229 V CB 1.283 32.785 31.823 -0.535 0.000 0.990 229 V HN 0.130 nan 8.190 nan 0.000 0.477 230 P HA -0.000 nan 4.420 nan 0.000 0.272 230 P C 1.195 178.451 177.300 -0.074 0.000 1.542 230 P CA 0.323 63.279 63.100 -0.240 0.000 0.846 230 P CB -0.148 31.435 31.700 -0.194 0.000 1.782 231 V N 1.028 120.886 119.914 -0.094 0.000 2.453 231 V HA -0.292 3.828 4.120 0.000 0.000 0.252 231 V C 2.545 178.655 176.094 0.026 0.000 1.068 231 V CA 2.181 64.468 62.300 -0.022 0.000 1.070 231 V CB -0.847 30.939 31.823 -0.062 0.000 0.664 231 V HN 0.458 nan 8.190 nan 0.000 0.461 232 E N 1.588 121.775 120.200 -0.021 0.000 2.110 232 E HA -0.209 4.141 4.350 0.000 0.000 0.193 232 E C 2.015 178.559 176.600 -0.093 0.000 0.988 232 E CA 1.702 58.077 56.400 -0.042 0.000 0.804 232 E CB -0.435 29.236 29.700 -0.047 0.000 0.745 232 E HN 0.553 nan 8.360 nan 0.000 0.458 233 A N 0.156 122.874 122.820 -0.171 0.000 2.239 233 A HA 0.055 4.375 4.320 0.000 0.000 0.209 233 A C 0.643 177.762 177.584 -0.776 0.000 1.171 233 A CA 0.348 52.114 52.037 -0.452 0.000 0.768 233 A CB -0.535 18.115 19.000 -0.583 0.000 0.790 233 A HN 0.255 nan 8.150 nan 0.000 0.478 234 F N -0.978 118.917 119.950 -0.092 0.000 2.815 234 F HA 0.375 4.902 4.527 0.000 0.000 0.335 234 F C 0.741 176.489 175.800 -0.088 0.000 1.179 234 F CA 0.491 58.425 58.000 -0.109 0.000 1.204 234 F CB -0.066 38.809 39.000 -0.208 0.000 1.050 234 F HN 0.168 nan 8.300 nan 0.000 0.510 269 D N 6.525 126.812 120.400 -0.189 0.000 2.363 269 D HA 0.180 4.820 4.640 0.000 0.000 0.263 269 D C -1.543 174.560 176.300 -0.328 0.000 1.258 269 D CA -1.190 52.656 54.000 -0.255 0.000 0.907 269 D CB 2.196 42.870 40.800 -0.209 0.000 1.107 269 D HN 0.231 nan 8.370 nan 0.000 0.495 270 P HA -0.083 nan 4.420 nan 0.000 0.221 270 P C 1.104 178.124 177.300 -0.468 0.000 1.150 270 P CA 0.635 63.437 63.100 -0.497 0.000 0.800 270 P CB 0.355 31.681 31.700 -0.624 0.000 0.787 271 E N -0.102 119.742 120.200 -0.593 0.000 2.077 271 E HA -0.166 4.184 4.350 0.000 0.000 0.193 271 E C 1.822 178.334 176.600 -0.147 0.000 0.989 271 E CA 1.028 57.283 56.400 -0.241 0.000 0.800 271 E CB -0.447 29.118 29.700 -0.224 0.000 0.746 271 E HN 0.163 nan 8.360 nan 0.000 0.452 272 I N 0.769 121.220 120.570 -0.198 0.000 2.286 272 I HA -0.231 3.939 4.170 0.000 0.000 0.245 272 I C 2.670 178.660 176.117 -0.211 0.000 1.104 272 I CA 0.976 62.181 61.300 -0.158 0.000 1.397 272 I CB -0.333 37.580 38.000 -0.145 0.000 1.072 272 I HN 0.097 nan 8.210 nan 0.000 0.417 273 K N 1.084 121.289 120.400 -0.324 0.000 2.044 273 K HA -0.285 4.035 4.320 0.000 0.000 0.210 273 K C 2.278 178.456 176.600 -0.704 0.000 1.049 273 K CA 2.013 57.965 56.287 -0.558 0.000 0.927 273 K CB -0.158 31.932 32.500 -0.684 0.000 0.713 273 K HN 0.043 nan 8.250 nan 0.000 0.443 274 M N 1.174 120.501 119.600 -0.456 0.000 2.080 274 M HA -0.118 4.362 4.480 0.000 0.000 0.260 274 M C 1.967 178.266 176.300 -0.002 0.000 1.068 274 M CA 2.013 57.217 55.300 -0.159 0.000 1.109 274 M CB -0.662 31.973 32.600 0.058 0.000 1.342 274 M HN 0.264 nan 8.290 nan 0.000 0.405 275 A N -0.131 122.670 122.820 -0.030 0.000 1.892 275 A HA -0.260 4.060 4.320 0.000 0.000 0.218 275 A C 2.064 179.677 177.584 0.049 0.000 1.188 275 A CA 2.315 54.363 52.037 0.018 0.000 0.631 275 A CB -1.069 17.924 19.000 -0.012 0.000 0.822 275 A HN 0.716 nan 8.150 nan 0.000 0.447 276 E N -1.384 118.816 120.200 -0.000 0.000 2.051 276 E HA -0.220 4.130 4.350 0.000 0.000 0.192 276 E C 1.938 178.687 176.600 0.248 0.000 0.991 276 E CA 1.206 57.647 56.400 0.068 0.000 0.799 276 E CB -0.285 29.420 29.700 0.009 0.000 0.748 276 E HN 0.835 nan 8.360 nan 0.000 0.449 277 W N 0.568 121.956 121.300 0.146 0.000 2.318 277 W HA -0.177 4.483 4.660 0.000 0.000 0.313 277 W C 2.208 178.874 176.519 0.245 0.000 1.221 277 W CA 0.778 58.281 57.345 0.264 0.000 1.266 277 W CB -0.886 28.679 29.460 0.176 0.000 1.150 277 W HN 0.159 nan 8.180 nan 0.000 0.496 278 M N -0.122 119.710 119.600 0.388 0.000 2.213 278 M HA -0.193 4.287 4.480 0.000 0.000 0.263 278 M C 2.056 178.482 176.300 0.209 0.000 1.062 278 M CA 1.549 57.003 55.300 0.257 0.000 1.105 278 M CB -1.672 31.037 32.600 0.181 0.000 1.385 278 M HN 0.251 nan 8.290 nan 0.000 0.417 279 Q N -0.714 119.195 119.800 0.182 0.000 2.020 279 Q HA -0.152 4.188 4.340 0.000 0.000 0.198 279 Q C 1.949 178.022 176.000 0.122 0.000 0.974 279 Q CA 2.062 57.940 55.803 0.126 0.000 0.829 279 Q CB -0.110 28.681 28.738 0.089 0.000 0.894 279 Q HN 0.463 nan 8.270 nan 0.000 0.433 280 T N 0.363 114.999 114.554 0.137 0.000 2.977 280 T HA -0.102 4.248 4.350 0.000 0.000 0.271 280 T C 1.706 176.445 174.700 0.066 0.000 1.105 280 T CA 0.631 62.755 62.100 0.040 0.000 1.116 280 T CB -0.168 68.658 68.868 -0.069 0.000 0.878 280 T HN 0.324 nan 8.240 nan 0.000 0.509 281 L N -0.070 121.302 121.223 0.250 0.000 2.072 281 L HA 0.041 4.381 4.340 0.000 0.000 0.205 281 L C 2.579 179.565 176.870 0.193 0.000 1.079 281 L CA 1.602 56.629 54.840 0.311 0.000 0.752 281 L CB -0.432 41.833 42.059 0.343 0.000 0.906 281 L HN 0.304 nan 8.230 nan 0.000 0.436 282 K N 0.023 120.515 120.400 0.152 0.000 2.057 282 K HA -0.217 4.103 4.320 0.000 0.000 0.207 282 K C 1.749 178.401 176.600 0.087 0.000 1.049 282 K CA 1.562 57.917 56.287 0.114 0.000 0.931 282 K CB -0.097 32.457 32.500 0.091 0.000 0.714 282 K HN 0.395 nan 8.250 nan 0.000 0.440 283 E N 0.042 120.281 120.200 0.065 0.000 2.331 283 E HA -0.151 4.199 4.350 0.000 0.000 0.199 283 E C 1.807 178.429 176.600 0.035 0.000 1.008 283 E CA 1.543 57.965 56.400 0.036 0.000 0.843 283 E CB -0.065 29.642 29.700 0.011 0.000 0.761 283 E HN 0.464 nan 8.360 nan 0.000 0.507 284 T N -3.756 110.832 114.554 0.057 0.000 2.985 284 T HA 0.110 4.460 4.350 0.000 0.000 0.266 284 T C 1.740 176.501 174.700 0.103 0.000 1.076 284 T CA 0.676 62.814 62.100 0.064 0.000 1.135 284 T CB 0.298 69.214 68.868 0.080 0.000 0.890 284 T HN 0.274 nan 8.240 nan 0.000 0.480 285 G N 0.821 109.691 108.800 0.117 0.000 2.217 285 G HA2 -0.246 3.714 3.960 0.000 0.000 0.246 285 G HA3 -0.246 3.714 3.960 0.000 0.000 0.246 285 G C -0.011 174.973 174.900 0.139 0.000 0.990 285 G CA -0.062 45.100 45.100 0.104 0.000 0.627 285 G HN 0.686 nan 8.290 nan 0.000 0.522 286 F N 2.162 122.128 119.950 0.027 0.000 2.607 286 F HA 0.409 4.936 4.527 0.000 0.000 0.374 286 F C 0.471 176.293 175.800 0.036 0.000 1.104 286 F CA 0.338 58.349 58.000 0.019 0.000 1.296 286 F CB 0.661 39.659 39.000 -0.002 0.000 1.085 286 F HN 0.049 nan 8.300 nan 0.000 0.584 287 D N 6.523 126.582 120.400 -0.568 0.000 2.485 287 D HA 0.159 4.799 4.640 0.000 0.000 0.221 287 D C 0.970 176.983 176.300 -0.479 0.000 1.112 287 D CA -0.234 53.549 54.000 -0.362 0.000 0.911 287 D CB 0.412 41.075 40.800 -0.228 0.000 1.019 287 D HN 0.399 nan 8.370 nan 0.000 0.516 288 I N 3.116 123.576 120.570 -0.184 0.000 2.068 288 I HA -0.304 3.866 4.170 0.000 0.000 0.238 288 I C 2.438 178.592 176.117 0.062 0.000 1.046 288 I CA 1.444 62.765 61.300 0.035 0.000 1.306 288 I CB -0.302 37.790 38.000 0.153 0.000 1.023 288 I HN 0.398 nan 8.210 nan 0.000 0.399 289 R N 0.082 120.602 120.500 0.032 0.000 2.103 289 R HA -0.212 4.128 4.340 0.000 0.000 0.242 289 R C 2.269 178.573 176.300 0.006 0.000 1.142 289 R CA 1.707 57.826 56.100 0.031 0.000 0.960 289 R CB -0.763 29.546 30.300 0.015 0.000 0.858 289 R HN 0.468 nan 8.270 nan 0.000 0.439 290 A N 0.232 123.032 122.820 -0.033 0.000 1.933 290 A HA -0.214 4.106 4.320 0.000 0.000 0.218 290 A C 1.966 179.540 177.584 -0.018 0.000 1.175 290 A CA 1.157 53.168 52.037 -0.043 0.000 0.628 290 A CB -0.679 18.277 19.000 -0.072 0.000 0.814 290 A HN 0.423 nan 8.150 nan 0.000 0.444 291 Y N 0.547 120.755 120.300 -0.153 0.000 2.224 291 Y HA -0.179 4.371 4.550 0.000 0.000 0.289 291 Y C 2.518 178.418 175.900 0.001 0.000 1.146 291 Y CA 1.967 60.032 58.100 -0.058 0.000 1.182 291 Y CB -0.164 38.303 38.460 0.012 0.000 0.983 291 Y HN 0.269 nan 8.280 nan 0.000 0.524 292 R N -0.353 120.188 120.500 0.069 0.000 2.093 292 R HA -0.102 4.238 4.340 0.000 0.000 0.224 292 R C 1.726 177.932 176.300 -0.155 0.000 1.101 292 R CA 1.256 57.324 56.100 -0.053 0.000 0.979 292 R CB -0.274 30.073 30.300 0.078 0.000 0.877 292 R HN 0.386 nan 8.270 nan 0.000 0.441 293 D N 1.067 121.410 120.400 -0.096 0.000 2.178 293 D HA -0.119 4.521 4.640 0.000 0.000 0.201 293 D C 1.790 178.003 176.300 -0.145 0.000 0.980 293 D CA 1.279 55.219 54.000 -0.101 0.000 0.842 293 D CB -0.052 40.710 40.800 -0.063 0.000 0.948 293 D HN 0.217 nan 8.370 nan 0.000 0.472 294 A N 1.327 124.041 122.820 -0.177 0.000 1.933 294 A HA -0.038 4.282 4.320 0.000 0.000 0.218 294 A C 2.356 179.775 177.584 -0.275 0.000 1.175 294 A CA 1.982 53.898 52.037 -0.202 0.000 0.628 294 A CB -0.535 18.336 19.000 -0.215 0.000 0.814 294 A HN 0.244 nan 8.150 nan 0.000 0.444 295 A N -0.221 122.350 122.820 -0.414 0.000 1.969 295 A HA -0.118 4.202 4.320 0.000 0.000 0.218 295 A C 1.740 179.113 177.584 -0.352 0.000 1.169 295 A CA 1.761 53.480 52.037 -0.530 0.000 0.635 295 A CB -0.440 17.898 19.000 -1.104 0.000 0.810 295 A HN 0.446 nan 8.150 nan 0.000 0.445 296 D N -0.259 119.983 120.400 -0.264 0.000 2.097 296 D HA -0.123 4.517 4.640 0.000 0.000 0.197 296 D C 2.226 178.448 176.300 -0.130 0.000 0.984 296 D CA 1.437 55.336 54.000 -0.168 0.000 0.826 296 D CB -0.434 40.293 40.800 -0.120 0.000 0.973 296 D HN 0.602 nan 8.370 nan 0.000 0.460 297 Q N 0.154 119.879 119.800 -0.124 0.000 2.084 297 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 297 Q C 2.253 178.196 176.000 -0.096 0.000 0.978 297 Q CA 1.006 56.752 55.803 -0.095 0.000 0.844 297 Q CB -0.000 28.686 28.738 -0.086 0.000 0.898 297 Q HN 0.141 nan 8.270 nan 0.000 0.426 298 R N 0.491 120.919 120.500 -0.121 0.000 2.073 298 R HA -0.157 4.183 4.340 0.000 0.000 0.234 298 R C 2.197 178.440 176.300 -0.096 0.000 1.134 298 R CA 1.308 57.344 56.100 -0.108 0.000 0.952 298 R CB -0.306 29.914 30.300 -0.132 0.000 0.850 298 R HN 0.260 nan 8.270 nan 0.000 0.433 299 A N 1.290 124.043 122.820 -0.113 0.000 1.851 299 A HA -0.225 4.095 4.320 0.000 0.000 0.216 299 A C 1.712 179.255 177.584 -0.068 0.000 1.195 299 A CA 2.067 54.050 52.037 -0.090 0.000 0.622 299 A CB -0.791 18.149 19.000 -0.100 0.000 0.831 299 A HN 0.425 nan 8.150 nan 0.000 0.444 300 D N -0.443 119.917 120.400 -0.067 0.000 2.123 300 D HA -0.141 4.499 4.640 0.000 0.000 0.196 300 D C 1.809 178.081 176.300 -0.046 0.000 0.992 300 D CA 1.186 55.155 54.000 -0.051 0.000 0.833 300 D CB -0.542 40.229 40.800 -0.049 0.000 0.954 300 D HN 0.302 nan 8.370 nan 0.000 0.455 301 L N 1.034 122.227 121.223 -0.051 0.000 2.043 301 L HA -0.195 4.145 4.340 0.000 0.000 0.212 301 L C 2.317 179.162 176.870 -0.041 0.000 1.075 301 L CA 1.670 56.483 54.840 -0.045 0.000 0.752 301 L CB -0.083 41.946 42.059 -0.049 0.000 0.891 301 L HN -0.034 nan 8.230 nan 0.000 0.432 302 R N -1.531 118.942 120.500 -0.045 0.000 2.115 302 R HA -0.071 4.270 4.340 0.000 0.000 0.226 302 R C 2.099 178.377 176.300 -0.036 0.000 1.100 302 R CA 1.629 57.705 56.100 -0.041 0.000 0.980 302 R CB -0.977 29.295 30.300 -0.046 0.000 0.875 302 R HN 0.576 nan 8.270 nan 0.000 0.445 303 T N -0.471 114.062 114.554 -0.036 0.000 2.904 303 T HA 0.016 4.366 4.350 0.000 0.000 0.267 303 T C 1.459 176.143 174.700 -0.027 0.000 1.059 303 T CA 0.673 62.755 62.100 -0.031 0.000 1.137 303 T CB -0.082 68.768 68.868 -0.030 0.000 0.879 303 T HN 0.097 nan 8.240 nan 0.000 0.467 304 L N 1.905 123.112 121.223 -0.028 0.000 3.029 304 L HA 0.392 4.732 4.340 0.000 0.000 0.231 304 L C -0.413 176.443 176.870 -0.024 0.000 1.327 304 L CA -0.323 54.502 54.840 -0.024 0.000 1.166 304 L CB -0.126 41.918 42.059 -0.024 0.000 1.532 304 L HN 0.134 nan 8.230 nan 0.000 0.473 305 T N 0.088 114.628 114.554 -0.023 0.000 3.135 305 T HA 0.244 4.594 4.350 0.000 0.000 0.357 305 T C -1.464 173.224 174.700 -0.020 0.000 1.112 305 T CA -0.391 61.696 62.100 -0.022 0.000 1.290 305 T CB 1.533 70.386 68.868 -0.025 0.000 1.018 305 T HN 0.192 nan 8.240 nan 0.000 0.527 306 P HA 0.391 nan 4.420 nan 0.000 0.245 306 P C 0.647 177.938 177.300 -0.015 0.000 1.199 306 P CA 0.076 63.167 63.100 -0.016 0.000 0.807 306 P CB 0.763 32.455 31.700 -0.014 0.000 1.002 307 G N 0.000 108.791 108.800 -0.015 0.000 5.446 307 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 307 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 307 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 307 G HN 0.000 nan 8.290 nan 0.000 0.925