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 1cc6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTQVAIIGA GPSGLLLGQL LHKAGIDNVI LERQTPDYVL GRIRAGVLEQ DATA SEQUENCE GMVDLLREAG VDRRMARDGL VHEGVEIAFA GQRRRIDLKR LSGGKTVTVY DATA SEQUENCE GQTEVTRDLM EAREASGATT VYQAAEVRLH DLQGERPYVT FERDGERLRL DATA SEQUENCE DCDYIAGCDG FHGISSQSIP AERLKVFERV YPFGWLGLLA DTPPVSHELI DATA SEQUENCE YANHPRGFAL CSQRSATRSR YYVQVPLTEK VEDWSDERFW TELKARLPAE DATA SEQUENCE VAEKLVTGPS LEKSIAPLRS FVVEPMQHGR LFLAGDAAHI VPPTGAKGLN DATA SEQUENCE LAASDVSTLY RLLLKAYREG RGELLERYSA ICLRRIWKAE RFSWWMTSVL DATA SEQUENCE HRFPDTDAFS QRIQQTELEY YLGSEAGLAT IAENYVGLPY E 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 0.000 176.339 176.300 0.064 0.000 1.140 1 M CA 0.000 55.339 55.300 0.065 0.000 0.988 1 M CB 0.000 32.670 32.600 0.117 0.000 1.302 2 K N 1.247 121.681 120.400 0.058 0.000 2.523 2 K HA 0.896 5.217 4.320 0.000 0.000 0.257 2 K C -1.615 175.016 176.600 0.052 0.000 0.932 2 K CA -0.212 56.107 56.287 0.054 0.000 0.812 2 K CB 2.766 35.288 32.500 0.035 0.000 1.326 2 K HN 0.702 nan 8.250 nan 0.000 0.433 3 T N 0.924 115.512 114.554 0.056 0.000 2.731 3 T HA 0.313 4.663 4.350 0.000 0.000 0.300 3 T C -0.293 174.440 174.700 0.055 0.000 1.283 3 T CA -0.269 61.860 62.100 0.047 0.000 1.005 3 T CB 1.372 70.269 68.868 0.049 0.000 1.420 3 T HN 0.596 nan 8.240 nan 0.000 0.503 4 Q N -0.234 119.591 119.800 0.041 0.000 2.178 4 Q HA 0.315 4.655 4.340 0.000 0.000 0.195 4 Q C -0.061 176.046 176.000 0.177 0.000 0.960 4 Q CA 0.706 56.556 55.803 0.078 0.000 0.843 4 Q CB 0.419 29.095 28.738 -0.105 0.000 0.927 4 Q HN 0.354 nan 8.270 nan 0.000 0.487 5 V N 1.243 121.241 119.914 0.140 0.000 2.378 5 V HA 0.522 4.642 4.120 0.000 0.000 0.288 5 V C -0.756 175.404 176.094 0.110 0.000 1.016 5 V CA -0.767 61.645 62.300 0.187 0.000 0.840 5 V CB 1.240 33.178 31.823 0.192 0.000 0.994 5 V HN 0.221 nan 8.190 nan 0.000 0.431 6 A N 6.746 129.631 122.820 0.108 0.000 2.301 6 A HA 0.845 5.165 4.320 0.000 0.000 0.298 6 A C -0.481 177.127 177.584 0.039 0.000 1.185 6 A CA -0.321 51.747 52.037 0.052 0.000 0.830 6 A CB 0.273 19.305 19.000 0.052 0.000 1.112 6 A HN 0.787 nan 8.150 nan 0.000 0.508 7 I N 3.801 124.368 120.570 -0.007 0.000 2.418 7 I HA 0.268 4.438 4.170 0.000 0.000 0.287 7 I C -0.810 175.273 176.117 -0.057 0.000 1.008 7 I CA -0.620 60.672 61.300 -0.014 0.000 1.104 7 I CB 1.652 39.641 38.000 -0.018 0.000 1.264 7 I HN 0.395 nan 8.210 nan 0.000 0.438 8 I N 5.247 125.791 120.570 -0.044 0.000 2.304 8 I HA 0.570 4.740 4.170 0.000 0.000 0.291 8 I C 0.687 176.771 176.117 -0.055 0.000 1.018 8 I CA -0.319 60.941 61.300 -0.067 0.000 1.260 8 I CB 0.131 38.102 38.000 -0.050 0.000 1.390 8 I HN 0.828 nan 8.210 nan 0.000 0.475 9 G N 4.716 113.468 108.800 -0.079 0.000 3.233 9 G HA2 0.187 4.147 3.960 0.000 0.000 0.686 9 G HA3 0.187 4.147 3.960 0.000 0.000 0.686 9 G C -0.349 174.517 174.900 -0.056 0.000 1.153 9 G CA -0.393 44.675 45.100 -0.052 0.000 0.853 9 G HN 0.992 nan 8.290 nan 0.000 0.582 10 A N 1.708 124.497 122.820 -0.051 0.000 2.965 10 A HA 0.792 5.112 4.320 0.000 0.000 0.304 10 A C 1.302 178.911 177.584 0.042 0.000 1.214 10 A CA 1.067 53.084 52.037 -0.034 0.000 0.977 10 A CB -0.200 18.734 19.000 -0.110 0.000 1.127 10 A HN 2.094 nan 8.150 nan 0.000 0.572 11 G N 0.175 108.999 108.800 0.039 0.000 2.510 11 G HA2 0.460 4.420 3.960 0.000 0.000 0.280 11 G HA3 0.460 4.420 3.960 0.000 0.000 0.280 11 G C -0.916 174.010 174.900 0.043 0.000 1.386 11 G CA -0.810 44.323 45.100 0.055 0.000 1.047 11 G HN 0.124 nan 8.290 nan 0.000 0.527 12 P HA -0.057 nan 4.420 nan 0.000 0.218 12 P C 1.856 179.179 177.300 0.038 0.000 1.149 12 P CA 1.260 64.385 63.100 0.041 0.000 0.817 12 P CB 0.180 31.907 31.700 0.045 0.000 0.785 13 S N 0.333 116.055 115.700 0.037 0.000 2.343 13 S HA -0.072 4.398 4.470 0.000 0.000 0.219 13 S C 2.347 176.963 174.600 0.027 0.000 1.033 13 S CA 1.710 59.932 58.200 0.038 0.000 1.014 13 S CB -1.411 61.810 63.200 0.036 0.000 0.915 13 S HN 0.298 nan 8.310 nan 0.000 0.435 14 G N 1.437 110.247 108.800 0.016 0.000 2.418 14 G HA2 -0.133 3.827 3.960 0.000 0.000 0.217 14 G HA3 -0.133 3.827 3.960 0.000 0.000 0.217 14 G C 1.372 176.269 174.900 -0.005 0.000 1.158 14 G CA 0.630 45.731 45.100 0.002 0.000 0.771 14 G HN 0.407 nan 8.290 nan 0.000 0.545 15 L N -0.446 120.778 121.223 0.002 0.000 2.056 15 L HA -0.004 4.337 4.340 0.000 0.000 0.207 15 L C 2.673 179.542 176.870 -0.002 0.000 1.078 15 L CA 0.474 55.315 54.840 0.001 0.000 0.749 15 L CB -0.415 41.656 42.059 0.020 0.000 0.901 15 L HN 0.223 nan 8.230 nan 0.000 0.433 16 L N -0.180 121.046 121.223 0.005 0.000 2.046 16 L HA -0.199 4.141 4.340 0.000 0.000 0.208 16 L C 2.278 179.125 176.870 -0.039 0.000 1.077 16 L CA 1.643 56.478 54.840 -0.008 0.000 0.747 16 L CB -0.572 41.496 42.059 0.014 0.000 0.896 16 L HN 0.138 nan 8.230 nan 0.000 0.432 17 L N -0.286 120.928 121.223 -0.016 0.000 2.056 17 L HA 0.047 4.387 4.340 0.000 0.000 0.207 17 L C 2.317 179.174 176.870 -0.022 0.000 1.078 17 L CA 2.016 56.847 54.840 -0.015 0.000 0.749 17 L CB -1.367 40.706 42.059 0.023 0.000 0.901 17 L HN 0.286 nan 8.230 nan 0.000 0.433 18 G N -1.414 107.379 108.800 -0.012 0.000 2.422 18 G HA2 -0.323 3.637 3.960 0.000 0.000 0.218 18 G HA3 -0.323 3.637 3.960 0.000 0.000 0.218 18 G C 1.510 176.411 174.900 0.003 0.000 1.146 18 G CA 0.836 45.935 45.100 -0.003 0.000 0.769 18 G HN 0.448 nan 8.290 nan 0.000 0.547 19 Q N 0.115 119.901 119.800 -0.023 0.000 2.049 19 Q HA 0.118 4.458 4.340 0.000 0.000 0.198 19 Q C 2.554 178.524 176.000 -0.051 0.000 0.971 19 Q CA 0.970 56.763 55.803 -0.016 0.000 0.833 19 Q CB -0.440 28.281 28.738 -0.028 0.000 0.896 19 Q HN 0.492 nan 8.270 nan 0.000 0.434 20 L N -0.421 120.695 121.223 -0.180 0.000 2.017 20 L HA -0.197 4.143 4.340 0.000 0.000 0.208 20 L C 2.336 179.054 176.870 -0.253 0.000 1.073 20 L CA 1.079 55.662 54.840 -0.429 0.000 0.745 20 L CB -0.519 40.980 42.059 -0.933 0.000 0.894 20 L HN 0.261 nan 8.230 nan 0.000 0.432 21 L N -1.207 119.971 121.223 -0.075 0.000 2.046 21 L HA -0.259 4.081 4.340 0.000 0.000 0.208 21 L C 2.688 179.601 176.870 0.071 0.000 1.077 21 L CA 1.274 56.171 54.840 0.094 0.000 0.747 21 L CB -0.691 41.428 42.059 0.100 0.000 0.896 21 L HN 0.322 nan 8.230 nan 0.000 0.432 22 H N 0.692 119.750 119.070 -0.020 0.000 2.319 22 H HA -0.177 4.379 4.556 0.000 0.000 0.299 22 H C 2.205 177.528 175.328 -0.008 0.000 1.092 22 H CA 1.775 57.812 56.048 -0.018 0.000 1.302 22 H CB 0.125 29.875 29.762 -0.021 0.000 1.373 22 H HN 0.078 nan 8.280 nan 0.000 0.497 23 K N -0.506 119.902 120.400 0.013 0.000 2.209 23 K HA -0.030 4.290 4.320 0.000 0.000 0.204 23 K C 1.826 178.409 176.600 -0.029 0.000 1.048 23 K CA 0.841 57.111 56.287 -0.028 0.000 0.940 23 K CB 0.079 32.583 32.500 0.006 0.000 0.729 23 K HN 0.372 nan 8.250 nan 0.000 0.451 24 A N 0.041 122.873 122.820 0.020 0.000 2.275 24 A HA 0.241 4.561 4.320 0.000 0.000 0.212 24 A C 1.232 178.807 177.584 -0.015 0.000 1.201 24 A CA 0.679 52.752 52.037 0.060 0.000 0.843 24 A CB -0.007 19.117 19.000 0.207 0.000 0.873 24 A HN 0.372 nan 8.150 nan 0.000 0.492 25 G N -0.803 107.939 108.800 -0.097 0.000 2.141 25 G HA2 -0.199 3.761 3.960 0.000 0.000 0.242 25 G HA3 -0.199 3.761 3.960 0.000 0.000 0.242 25 G C 0.007 174.825 174.900 -0.137 0.000 0.982 25 G CA 0.185 45.205 45.100 -0.135 0.000 0.662 25 G HN 0.460 nan 8.290 nan 0.000 0.527 26 I N 2.126 122.624 120.570 -0.119 0.000 2.307 26 I HA 0.257 4.427 4.170 0.000 0.000 0.289 26 I C -0.315 175.742 176.117 -0.099 0.000 1.021 26 I CA -0.898 60.289 61.300 -0.189 0.000 1.224 26 I CB 0.866 38.750 38.000 -0.194 0.000 1.376 26 I HN -0.033 nan 8.210 nan 0.000 0.470 27 D N 6.211 126.549 120.400 -0.104 0.000 2.424 27 D HA 0.144 4.785 4.640 0.000 0.000 0.244 27 D C -0.389 175.918 176.300 0.011 0.000 1.134 27 D CA 0.388 54.386 54.000 -0.004 0.000 0.881 27 D CB 0.886 41.683 40.800 -0.006 0.000 1.191 27 D HN 0.654 nan 8.370 nan 0.000 0.445 28 N N -1.253 117.478 118.700 0.051 0.000 2.396 28 N HA 0.533 5.274 4.740 0.000 0.000 0.275 28 N C -1.763 173.755 175.510 0.014 0.000 1.218 28 N CA -0.935 52.137 53.050 0.037 0.000 0.812 28 N CB 1.494 40.006 38.487 0.041 0.000 1.592 28 N HN 0.040 nan 8.380 nan 0.000 0.480 29 V N 1.423 121.334 119.914 -0.004 0.000 2.487 29 V HA 0.472 4.592 4.120 0.000 0.000 0.298 29 V C -0.352 175.693 176.094 -0.081 0.000 1.028 29 V CA -0.659 61.616 62.300 -0.041 0.000 0.860 29 V CB 1.285 33.087 31.823 -0.035 0.000 0.991 29 V HN 0.680 nan 8.190 nan 0.000 0.427 30 I N 5.421 125.918 120.570 -0.122 0.000 2.359 30 I HA 0.392 4.562 4.170 0.000 0.000 0.294 30 I C -1.023 174.941 176.117 -0.255 0.000 0.987 30 I CA -0.675 60.527 61.300 -0.164 0.000 1.225 30 I CB 1.685 39.585 38.000 -0.167 0.000 1.366 30 I HN 0.290 nan 8.210 nan 0.000 0.466 31 L N 6.102 127.165 121.223 -0.267 0.000 2.305 31 L HA 0.438 4.778 4.340 0.000 0.000 0.284 31 L C -0.287 176.419 176.870 -0.273 0.000 1.013 31 L CA -0.407 54.229 54.840 -0.341 0.000 0.819 31 L CB 1.245 43.063 42.059 -0.401 0.000 1.227 31 L HN 0.485 nan 8.230 nan 0.000 0.417 32 E N 2.408 122.429 120.200 -0.297 0.000 2.234 32 E HA 0.364 4.714 4.350 0.000 0.000 0.266 32 E C 0.575 177.124 176.600 -0.085 0.000 0.877 32 E CA -0.496 55.785 56.400 -0.198 0.000 0.758 32 E CB 1.459 30.979 29.700 -0.301 0.000 1.170 32 E HN 0.423 nan 8.360 nan 0.000 0.415 33 R N 2.787 123.263 120.500 -0.039 0.000 2.092 33 R HA -0.030 4.310 4.340 0.000 0.000 0.231 33 R C 0.259 176.561 176.300 0.002 0.000 1.119 33 R CA 1.074 57.164 56.100 -0.017 0.000 0.970 33 R CB 0.243 30.523 30.300 -0.033 0.000 0.864 33 R HN 0.575 nan 8.270 nan 0.000 0.440 34 Q N 0.196 120.013 119.800 0.028 0.000 2.173 34 Q HA 0.156 4.497 4.340 0.000 0.000 0.186 34 Q C -0.007 176.105 176.000 0.186 0.000 1.018 34 Q CA -0.018 55.802 55.803 0.029 0.000 1.064 34 Q CB 0.982 29.706 28.738 -0.023 0.000 1.130 34 Q HN 0.210 nan 8.270 nan 0.000 0.553 35 T N -3.107 111.530 114.554 0.138 0.000 2.934 35 T HA 0.317 4.667 4.350 0.000 0.000 0.283 35 T C -2.053 172.651 174.700 0.006 0.000 1.005 35 T CA -1.898 60.243 62.100 0.069 0.000 1.041 35 T CB 1.229 70.109 68.868 0.021 0.000 1.042 35 T HN 0.107 nan 8.240 nan 0.000 0.505 36 P HA -0.140 nan 4.420 nan 0.000 0.216 36 P C 1.174 178.421 177.300 -0.088 0.000 1.153 36 P CA 1.217 64.097 63.100 -0.367 0.000 0.858 36 P CB 0.010 31.374 31.700 -0.560 0.000 0.789 37 D N -1.714 118.646 120.400 -0.066 0.000 2.104 37 D HA -0.223 4.417 4.640 0.000 0.000 0.194 37 D C 1.987 178.308 176.300 0.036 0.000 0.994 37 D CA 1.267 55.258 54.000 -0.015 0.000 0.830 37 D CB -0.816 39.980 40.800 -0.006 0.000 0.959 37 D HN 0.251 nan 8.370 nan 0.000 0.452 38 Y N 2.232 122.520 120.300 -0.020 0.000 2.145 38 Y HA -0.224 4.326 4.550 0.000 0.000 0.286 38 Y C 2.418 178.327 175.900 0.015 0.000 1.145 38 Y CA 1.056 59.158 58.100 0.004 0.000 1.148 38 Y CB -0.288 38.183 38.460 0.018 0.000 0.981 38 Y HN -0.251 nan 8.280 nan 0.000 0.507 39 V N -0.164 119.872 119.914 0.204 0.000 2.332 39 V HA -0.300 3.820 4.120 0.000 0.000 0.248 39 V C 2.175 178.275 176.094 0.009 0.000 1.055 39 V CA 1.574 63.955 62.300 0.135 0.000 1.038 39 V CB -0.786 31.148 31.823 0.185 0.000 0.651 39 V HN 0.336 nan 8.190 nan 0.000 0.450 40 L N 1.032 122.249 121.223 -0.009 0.000 2.465 40 L HA 0.063 4.403 4.340 0.000 0.000 0.224 40 L C 2.226 179.047 176.870 -0.081 0.000 1.145 40 L CA 1.744 56.560 54.840 -0.040 0.000 0.834 40 L CB -1.318 40.720 42.059 -0.035 0.000 0.944 40 L HN 0.345 nan 8.230 nan 0.000 0.451 41 G N -1.241 107.476 108.800 -0.139 0.000 2.683 41 G HA2 -0.072 3.888 3.960 0.000 0.000 0.213 41 G HA3 -0.072 3.888 3.960 0.000 0.000 0.213 41 G C 0.856 175.648 174.900 -0.179 0.000 1.142 41 G CA -0.377 44.615 45.100 -0.179 0.000 0.793 41 G HN 0.252 nan 8.290 nan 0.000 0.534 42 R N 0.924 121.323 120.500 -0.168 0.000 2.351 42 R HA 0.192 4.532 4.340 0.000 0.000 0.318 42 R C 0.836 177.097 176.300 -0.065 0.000 1.055 42 R CA -0.567 55.465 56.100 -0.113 0.000 0.968 42 R CB 0.942 31.198 30.300 -0.074 0.000 0.974 42 R HN 0.049 nan 8.270 nan 0.000 0.439 43 I N 2.527 123.066 120.570 -0.052 0.000 2.141 43 I HA -0.172 3.999 4.170 0.000 0.000 0.236 43 I C 1.666 177.783 176.117 -0.001 0.000 1.071 43 I CA 1.101 62.380 61.300 -0.036 0.000 1.345 43 I CB -0.801 37.175 38.000 -0.039 0.000 1.066 43 I HN 0.722 nan 8.210 nan 0.000 0.406 44 R N -0.059 120.464 120.500 0.038 0.000 3.657 44 R HA -0.260 4.080 4.340 0.000 0.000 0.533 44 R C 0.768 177.123 176.300 0.092 0.000 0.241 44 R CA 1.227 57.369 56.100 0.070 0.000 1.659 44 R CB -2.009 28.313 30.300 0.037 0.000 0.920 44 R HN 0.445 nan 8.270 nan 0.000 0.599 45 A N 0.356 123.215 122.820 0.065 0.000 2.555 45 A HA 0.328 4.648 4.320 0.000 0.000 0.233 45 A C 1.269 178.888 177.584 0.060 0.000 1.060 45 A CA 0.929 53.008 52.037 0.071 0.000 0.759 45 A CB 0.132 19.162 19.000 0.051 0.000 0.995 45 A HN 0.743 nan 8.150 nan 0.000 0.506 46 G N 0.207 109.056 108.800 0.082 0.000 2.663 46 G HA2 0.404 4.365 3.960 0.000 0.000 0.200 46 G HA3 0.404 4.365 3.960 0.000 0.000 0.200 46 G C -0.144 174.791 174.900 0.058 0.000 1.114 46 G CA 0.449 45.584 45.100 0.057 0.000 0.861 46 G HN 0.735 nan 8.290 nan 0.000 0.702 47 V N 2.335 122.295 119.914 0.078 0.000 2.398 47 V HA 0.575 4.695 4.120 0.000 0.000 0.286 47 V C -0.490 175.638 176.094 0.057 0.000 1.026 47 V CA -0.577 61.764 62.300 0.069 0.000 0.868 47 V CB 1.530 33.417 31.823 0.107 0.000 0.982 47 V HN 0.139 nan 8.190 nan 0.000 0.443 48 L N 3.995 125.254 121.223 0.060 0.000 2.346 48 L HA 0.608 4.948 4.340 0.000 0.000 0.276 48 L C 0.170 177.069 176.870 0.048 0.000 1.006 48 L CA -0.638 54.239 54.840 0.063 0.000 0.817 48 L CB 2.069 44.182 42.059 0.090 0.000 1.272 48 L HN 0.574 nan 8.230 nan 0.000 0.421 49 E N 0.687 120.913 120.200 0.043 0.000 2.371 49 E HA 0.016 4.366 4.350 0.000 0.000 0.257 49 E C 0.161 176.781 176.600 0.033 0.000 1.134 49 E CA -0.366 56.056 56.400 0.038 0.000 0.919 49 E CB 1.158 30.891 29.700 0.056 0.000 1.025 49 E HN 0.427 nan 8.360 nan 0.000 0.438 50 Q N 1.294 121.102 119.800 0.013 0.000 2.170 50 Q HA -0.106 4.234 4.340 0.000 0.000 0.203 50 Q C 1.758 177.720 176.000 -0.064 0.000 0.976 50 Q CA 2.065 57.858 55.803 -0.016 0.000 0.858 50 Q CB -0.471 28.254 28.738 -0.023 0.000 0.907 50 Q HN 0.767 nan 8.270 nan 0.000 0.433 51 G N 0.149 108.890 108.800 -0.098 0.000 2.408 51 G HA2 -0.262 3.699 3.960 0.000 0.000 0.217 51 G HA3 -0.262 3.699 3.960 0.000 0.000 0.217 51 G C 1.373 176.222 174.900 -0.084 0.000 1.150 51 G CA 1.007 45.937 45.100 -0.284 0.000 0.776 51 G HN 0.459 nan 8.290 nan 0.000 0.542 52 M N 0.533 120.169 119.600 0.061 0.000 2.156 52 M HA 0.112 4.592 4.480 0.000 0.000 0.264 52 M C 2.394 178.720 176.300 0.044 0.000 1.067 52 M CA 1.145 56.502 55.300 0.096 0.000 1.131 52 M CB -0.283 32.381 32.600 0.108 0.000 1.368 52 M HN -0.021 nan 8.290 nan 0.000 0.416 53 V N 0.983 120.908 119.914 0.019 0.000 2.287 53 V HA -0.291 3.830 4.120 0.000 0.000 0.248 53 V C 1.944 178.027 176.094 -0.019 0.000 1.053 53 V CA 2.248 64.548 62.300 -0.001 0.000 1.027 53 V CB -1.068 30.749 31.823 -0.010 0.000 0.646 53 V HN 0.446 nan 8.190 nan 0.000 0.447 54 D N -0.333 120.044 120.400 -0.039 0.000 2.178 54 D HA -0.127 4.513 4.640 0.000 0.000 0.201 54 D C 1.924 178.207 176.300 -0.028 0.000 0.980 54 D CA 0.921 54.893 54.000 -0.047 0.000 0.842 54 D CB -0.190 40.560 40.800 -0.084 0.000 0.948 54 D HN 0.322 nan 8.370 nan 0.000 0.472 55 L N 0.480 121.695 121.223 -0.013 0.000 2.141 55 L HA -0.031 4.309 4.340 0.000 0.000 0.209 55 L C 2.141 179.013 176.870 0.003 0.000 1.094 55 L CA 1.071 55.921 54.840 0.016 0.000 0.763 55 L CB -0.318 41.784 42.059 0.070 0.000 0.908 55 L HN -0.008 nan 8.230 nan 0.000 0.437 56 L N -1.095 120.133 121.223 0.008 0.000 2.141 56 L HA -0.166 4.175 4.340 0.000 0.000 0.209 56 L C 2.705 179.570 176.870 -0.009 0.000 1.094 56 L CA 1.072 55.915 54.840 0.006 0.000 0.763 56 L CB -0.420 41.650 42.059 0.018 0.000 0.908 56 L HN 0.263 nan 8.230 nan 0.000 0.437 57 R N 0.344 120.835 120.500 -0.015 0.000 2.075 57 R HA -0.203 4.137 4.340 0.000 0.000 0.232 57 R C 2.212 178.504 176.300 -0.012 0.000 1.126 57 R CA 1.526 57.616 56.100 -0.017 0.000 0.963 57 R CB -0.051 30.236 30.300 -0.022 0.000 0.858 57 R HN 0.334 nan 8.270 nan 0.000 0.435 58 E N -0.256 119.938 120.200 -0.011 0.000 2.150 58 E HA -0.146 4.204 4.350 0.000 0.000 0.193 58 E C 1.331 177.915 176.600 -0.027 0.000 0.985 58 E CA 1.060 57.456 56.400 -0.006 0.000 0.814 58 E CB -0.019 29.688 29.700 0.011 0.000 0.752 58 E HN 0.467 nan 8.360 nan 0.000 0.466 59 A N 0.075 122.869 122.820 -0.044 0.000 2.235 59 A HA 0.191 4.511 4.320 0.000 0.000 0.208 59 A C 1.625 179.195 177.584 -0.022 0.000 1.172 59 A CA 0.900 52.903 52.037 -0.057 0.000 0.786 59 A CB -0.470 18.492 19.000 -0.063 0.000 0.804 59 A HN 0.445 nan 8.150 nan 0.000 0.479 60 G N -1.120 107.673 108.800 -0.012 0.000 2.176 60 G HA2 -0.150 3.811 3.960 0.000 0.000 0.252 60 G HA3 -0.150 3.811 3.960 0.000 0.000 0.252 60 G C 0.411 175.312 174.900 0.002 0.000 1.024 60 G CA 0.672 45.771 45.100 -0.002 0.000 0.755 60 G HN 1.773 nan 8.290 nan 0.000 0.507 61 V N -2.147 117.768 119.914 0.001 0.000 2.572 61 V HA 0.614 4.734 4.120 0.000 0.000 0.274 61 V C 0.515 176.611 176.094 0.003 0.000 1.075 61 V CA 0.259 62.566 62.300 0.011 0.000 1.237 61 V CB 0.719 32.556 31.823 0.023 0.000 1.517 61 V HN 0.321 nan 8.190 nan 0.000 0.616 62 D N 0.317 120.707 120.400 -0.017 0.000 2.500 62 D HA 0.019 4.660 4.640 0.000 0.000 0.217 62 D C 1.547 177.805 176.300 -0.070 0.000 1.159 62 D CA -0.231 53.739 54.000 -0.051 0.000 0.828 62 D CB 0.439 41.209 40.800 -0.051 0.000 1.039 62 D HN 0.461 nan 8.370 nan 0.000 0.512 63 R N 1.690 122.167 120.500 -0.038 0.000 2.103 63 R HA -0.129 4.211 4.340 0.000 0.000 0.234 63 R C 2.159 178.428 176.300 -0.052 0.000 1.132 63 R CA 1.689 57.768 56.100 -0.034 0.000 0.925 63 R CB -0.001 30.293 30.300 -0.010 0.000 0.842 63 R HN 0.025 nan 8.270 nan 0.000 0.430 64 R N -0.012 120.468 120.500 -0.033 0.000 2.120 64 R HA -0.140 4.200 4.340 0.000 0.000 0.234 64 R C 2.433 178.618 176.300 -0.191 0.000 1.123 64 R CA 1.751 57.837 56.100 -0.024 0.000 0.975 64 R CB -0.397 29.957 30.300 0.091 0.000 0.866 64 R HN 0.432 nan 8.270 nan 0.000 0.446 65 M N 0.576 119.941 119.600 -0.391 0.000 2.132 65 M HA -0.106 4.374 4.480 0.000 0.000 0.263 65 M C 2.229 178.261 176.300 -0.446 0.000 1.065 65 M CA 1.915 56.692 55.300 -0.872 0.000 1.122 65 M CB -0.107 32.062 32.600 -0.719 0.000 1.365 65 M HN 0.195 nan 8.290 nan 0.000 0.411 66 A N 0.541 123.219 122.820 -0.236 0.000 1.972 66 A HA -0.212 4.108 4.320 0.000 0.000 0.219 66 A C 2.230 179.756 177.584 -0.096 0.000 1.169 66 A CA 1.933 53.890 52.037 -0.133 0.000 0.635 66 A CB -0.757 18.193 19.000 -0.084 0.000 0.810 66 A HN 0.671 nan 8.150 nan 0.000 0.446 67 R N -0.845 119.601 120.500 -0.090 0.000 2.066 67 R HA -0.074 4.266 4.340 0.000 0.000 0.224 67 R C 0.763 177.052 176.300 -0.018 0.000 1.122 67 R CA 1.541 57.617 56.100 -0.039 0.000 0.974 67 R CB -0.067 30.222 30.300 -0.018 0.000 0.871 67 R HN 0.391 nan 8.270 nan 0.000 0.435 68 D N -0.337 120.046 120.400 -0.028 0.000 2.366 68 D HA 0.075 4.715 4.640 0.000 0.000 0.205 68 D C 0.464 176.815 176.300 0.085 0.000 1.022 68 D CA 0.445 54.484 54.000 0.066 0.000 0.868 68 D CB 0.126 41.046 40.800 0.199 0.000 0.953 68 D HN 0.292 nan 8.370 nan 0.000 0.514 69 G N 0.887 109.643 108.800 -0.072 0.000 2.432 69 G HA2 0.363 4.323 3.960 0.000 0.000 0.239 69 G HA3 0.363 4.323 3.960 0.000 0.000 0.239 69 G C -0.153 174.787 174.900 0.067 0.000 1.291 69 G CA -0.278 44.817 45.100 -0.008 0.000 0.863 69 G HN 0.096 nan 8.290 nan 0.000 0.560 70 L N 2.273 123.574 121.223 0.130 0.000 2.272 70 L HA 0.303 4.643 4.340 0.000 0.000 0.289 70 L C -0.068 176.940 176.870 0.230 0.000 1.032 70 L CA -0.961 53.993 54.840 0.191 0.000 0.810 70 L CB 1.792 44.019 42.059 0.280 0.000 1.205 70 L HN 0.138 nan 8.230 nan 0.000 0.422 71 V N 3.195 123.237 119.914 0.213 0.000 2.432 71 V HA 0.209 4.329 4.120 0.000 0.000 0.271 71 V C 0.096 176.384 176.094 0.323 0.000 1.046 71 V CA -0.300 62.122 62.300 0.202 0.000 0.945 71 V CB 0.516 32.403 31.823 0.107 0.000 0.992 71 V HN 0.616 nan 8.190 nan 0.000 0.471 72 H N 3.765 122.890 119.070 0.092 0.000 2.457 72 H HA 0.356 4.912 4.556 0.000 0.000 0.335 72 H C 0.114 175.497 175.328 0.092 0.000 1.115 72 H CA -0.570 55.538 56.048 0.100 0.000 1.219 72 H CB 2.235 32.078 29.762 0.135 0.000 1.471 72 H HN 0.686 nan 8.280 nan 0.000 0.491 73 E N 1.990 122.270 120.200 0.135 0.000 2.476 73 E HA 0.185 4.535 4.350 0.000 0.000 0.199 73 E C 0.572 177.221 176.600 0.083 0.000 1.021 73 E CA -0.293 56.163 56.400 0.093 0.000 0.907 73 E CB 1.276 31.002 29.700 0.043 0.000 0.974 73 E HN 0.701 nan 8.360 nan 0.000 0.489 74 G N 0.694 109.549 108.800 0.093 0.000 2.623 74 G HA2 0.494 4.454 3.960 0.000 0.000 0.290 74 G HA3 0.494 4.454 3.960 0.000 0.000 0.290 74 G C -1.147 173.805 174.900 0.087 0.000 1.437 74 G CA -0.485 44.654 45.100 0.066 0.000 0.798 74 G HN 0.049 nan 8.290 nan 0.000 0.488 75 V N -2.639 117.300 119.914 0.041 0.000 3.130 75 V HA 0.914 5.034 4.120 0.000 0.000 0.310 75 V C -0.820 175.317 176.094 0.071 0.000 1.158 75 V CA -1.044 61.298 62.300 0.069 0.000 1.029 75 V CB 1.960 33.763 31.823 -0.034 0.000 1.057 75 V HN 0.972 nan 8.190 nan 0.000 0.436 76 E N 0.883 121.160 120.200 0.130 0.000 2.266 76 E HA 0.697 5.047 4.350 0.000 0.000 0.268 76 E C -1.775 174.928 176.600 0.171 0.000 0.879 76 E CA -0.935 55.538 56.400 0.120 0.000 0.762 76 E CB 2.458 32.217 29.700 0.098 0.000 1.199 76 E HN 0.790 nan 8.360 nan 0.000 0.422 77 I N 2.697 123.361 120.570 0.156 0.000 2.436 77 I HA 0.482 4.652 4.170 0.000 0.000 0.289 77 I C -0.548 175.707 176.117 0.231 0.000 1.010 77 I CA -0.729 60.687 61.300 0.192 0.000 1.098 77 I CB 1.814 39.901 38.000 0.146 0.000 1.266 77 I HN 0.506 nan 8.210 nan 0.000 0.434 78 A N 7.212 130.158 122.820 0.210 0.000 2.330 78 A HA 0.938 5.258 4.320 0.000 0.000 0.327 78 A C -0.968 176.786 177.584 0.282 0.000 1.155 78 A CA -0.322 51.822 52.037 0.179 0.000 0.803 78 A CB 0.889 19.933 19.000 0.074 0.000 1.208 78 A HN 0.656 nan 8.150 nan 0.000 0.477 79 F N -0.940 119.021 119.950 0.018 0.000 2.703 79 F HA 0.612 5.139 4.527 0.000 0.000 0.308 79 F C 0.288 176.088 175.800 0.000 0.000 1.126 79 F CA -0.499 57.505 58.000 0.007 0.000 0.959 79 F CB 1.061 40.064 39.000 0.006 0.000 1.297 79 F HN 1.801 nan 8.300 nan 0.000 0.441 80 A N 1.544 124.298 122.820 -0.109 0.000 2.550 80 A HA 0.259 4.579 4.320 0.000 0.000 0.298 80 A C 1.829 179.250 177.584 -0.272 0.000 1.485 80 A CA 1.767 53.688 52.037 -0.194 0.000 0.780 80 A CB -2.248 16.664 19.000 -0.146 0.000 1.045 80 A HN 3.053 nan 8.150 nan 0.000 0.423 81 G N -2.279 106.406 108.800 -0.191 0.000 2.155 81 G HA2 -0.232 3.728 3.960 0.000 0.000 0.257 81 G HA3 -0.232 3.728 3.960 0.000 0.000 0.257 81 G C -0.079 174.702 174.900 -0.198 0.000 0.983 81 G CA 1.141 46.150 45.100 -0.152 0.000 0.676 81 G HN 1.458 nan 8.290 nan 0.000 0.528 82 Q N -1.169 118.437 119.800 -0.323 0.000 2.413 82 Q HA 0.771 5.112 4.340 0.000 0.000 0.276 82 Q C -0.067 175.825 176.000 -0.180 0.000 1.099 82 Q CA -0.892 54.733 55.803 -0.297 0.000 0.814 82 Q CB 1.806 30.243 28.738 -0.500 0.000 1.379 82 Q HN 0.329 nan 8.270 nan 0.000 0.436 83 R N 1.223 121.680 120.500 -0.071 0.000 2.476 83 R HA 0.505 4.845 4.340 0.000 0.000 0.305 83 R C -0.985 175.344 176.300 0.048 0.000 0.965 83 R CA -0.909 55.199 56.100 0.013 0.000 0.867 83 R CB 1.415 31.721 30.300 0.010 0.000 1.176 83 R HN 0.295 nan 8.270 nan 0.000 0.447 84 R N 2.654 123.221 120.500 0.111 0.000 2.439 84 R HA 0.338 4.678 4.340 0.000 0.000 0.310 84 R C -0.379 175.979 176.300 0.096 0.000 0.955 84 R CA -0.839 55.331 56.100 0.115 0.000 0.853 84 R CB 1.945 32.359 30.300 0.189 0.000 1.171 84 R HN 0.501 nan 8.270 nan 0.000 0.449 85 R N 3.213 123.753 120.500 0.066 0.000 2.349 85 R HA 0.435 4.775 4.340 0.000 0.000 0.299 85 R C -0.448 175.878 176.300 0.044 0.000 1.027 85 R CA -0.439 55.694 56.100 0.054 0.000 0.958 85 R CB 0.717 31.041 30.300 0.040 0.000 1.047 85 R HN 0.559 nan 8.270 nan 0.000 0.468 86 I N 3.522 124.111 120.570 0.032 0.000 2.330 86 I HA 0.091 4.261 4.170 0.000 0.000 0.289 86 I C -0.273 175.854 176.117 0.016 0.000 1.001 86 I CA -0.515 60.796 61.300 0.019 0.000 1.193 86 I CB 1.596 39.594 38.000 -0.003 0.000 1.345 86 I HN 0.503 nan 8.210 nan 0.000 0.461 87 D N 7.384 127.796 120.400 0.020 0.000 2.435 87 D HA 0.151 4.791 4.640 0.000 0.000 0.230 87 D C 1.016 177.333 176.300 0.028 0.000 1.215 87 D CA 0.036 54.050 54.000 0.023 0.000 0.947 87 D CB 0.839 41.650 40.800 0.018 0.000 1.048 87 D HN 0.469 nan 8.370 nan 0.000 0.512 88 L N 3.159 124.406 121.223 0.040 0.000 2.046 88 L HA -0.155 4.185 4.340 0.000 0.000 0.208 88 L C 2.491 179.394 176.870 0.054 0.000 1.077 88 L CA 0.983 55.859 54.840 0.059 0.000 0.747 88 L CB -0.266 41.856 42.059 0.105 0.000 0.896 88 L HN 0.333 nan 8.230 nan 0.000 0.432 89 K N 0.391 120.821 120.400 0.050 0.000 2.026 89 K HA -0.234 4.086 4.320 0.000 0.000 0.208 89 K C 2.385 179.001 176.600 0.026 0.000 1.048 89 K CA 1.473 57.783 56.287 0.039 0.000 0.929 89 K CB -0.024 32.497 32.500 0.035 0.000 0.713 89 K HN 0.102 nan 8.250 nan 0.000 0.439 90 R N 0.509 121.022 120.500 0.021 0.000 2.062 90 R HA -0.079 4.262 4.340 0.000 0.000 0.231 90 R C 2.243 178.550 176.300 0.012 0.000 1.136 90 R CA 1.475 57.584 56.100 0.014 0.000 0.948 90 R CB -0.267 30.040 30.300 0.011 0.000 0.845 90 R HN 0.195 nan 8.270 nan 0.000 0.430 91 L N 0.750 121.982 121.223 0.014 0.000 2.376 91 L HA -0.039 4.301 4.340 0.000 0.000 0.219 91 L C 2.084 178.959 176.870 0.009 0.000 1.133 91 L CA 1.134 55.980 54.840 0.010 0.000 0.816 91 L CB -0.001 42.064 42.059 0.010 0.000 0.933 91 L HN 0.346 nan 8.230 nan 0.000 0.449 92 S N -1.342 114.367 115.700 0.016 0.000 2.540 92 S HA 0.268 4.738 4.470 0.000 0.000 0.218 92 S C 1.221 175.826 174.600 0.009 0.000 0.977 92 S CA 0.239 58.446 58.200 0.012 0.000 0.918 92 S CB 0.703 63.918 63.200 0.025 0.000 0.806 92 S HN 0.400 nan 8.310 nan 0.000 0.496 93 G N 0.396 109.202 108.800 0.010 0.000 2.325 93 G HA2 0.282 4.242 3.960 0.000 0.000 0.248 93 G HA3 0.282 4.242 3.960 0.000 0.000 0.248 93 G C 0.966 175.871 174.900 0.009 0.000 1.108 93 G CA 0.153 45.257 45.100 0.007 0.000 0.881 93 G HN 1.750 nan 8.290 nan 0.000 0.494 94 G N -1.239 107.569 108.800 0.013 0.000 2.199 94 G HA2 -0.261 3.700 3.960 0.000 0.000 0.254 94 G HA3 -0.261 3.700 3.960 0.000 0.000 0.254 94 G C 0.547 175.459 174.900 0.021 0.000 0.982 94 G CA 1.108 46.217 45.100 0.015 0.000 0.632 94 G HN 1.089 nan 8.290 nan 0.000 0.529 95 K N 1.102 121.517 120.400 0.025 0.000 2.154 95 K HA 0.581 4.901 4.320 0.000 0.000 0.264 95 K C 0.687 177.321 176.600 0.057 0.000 1.008 95 K CA 0.508 56.814 56.287 0.032 0.000 0.937 95 K CB 1.019 33.535 32.500 0.027 0.000 1.002 95 K HN 0.440 nan 8.250 nan 0.000 0.469 96 T N -2.864 111.730 114.554 0.067 0.000 2.716 96 T HA 0.610 4.960 4.350 0.000 0.000 0.286 96 T C -0.437 174.333 174.700 0.116 0.000 1.052 96 T CA -0.969 61.193 62.100 0.103 0.000 1.024 96 T CB 1.106 70.031 68.868 0.095 0.000 1.349 96 T HN 0.379 nan 8.240 nan 0.000 0.525 97 V N -1.982 118.027 119.914 0.158 0.000 2.864 97 V HA 0.880 5.000 4.120 0.000 0.000 0.314 97 V C -0.581 175.580 176.094 0.111 0.000 1.073 97 V CA -0.727 61.656 62.300 0.139 0.000 0.956 97 V CB 1.617 33.560 31.823 0.200 0.000 1.023 97 V HN 1.082 nan 8.190 nan 0.000 0.435 98 T N 2.547 117.142 114.554 0.069 0.000 2.779 98 T HA 0.570 4.920 4.350 0.000 0.000 0.280 98 T C -0.420 174.297 174.700 0.028 0.000 0.987 98 T CA -0.293 61.838 62.100 0.053 0.000 0.966 98 T CB 1.478 70.375 68.868 0.049 0.000 0.933 98 T HN 0.692 nan 8.240 nan 0.000 0.442 99 V N 5.134 125.028 119.914 -0.033 0.000 2.385 99 V HA 0.444 4.564 4.120 0.000 0.000 0.269 99 V C -1.008 175.176 176.094 0.151 0.000 1.043 99 V CA -0.389 61.891 62.300 -0.034 0.000 0.906 99 V CB 0.065 31.756 31.823 -0.219 0.000 0.995 99 V HN 0.825 nan 8.190 nan 0.000 0.467 100 Y N 3.795 124.088 120.300 -0.012 0.000 2.299 100 Y HA 0.564 5.114 4.550 0.000 0.000 0.318 100 Y C 0.417 176.323 175.900 0.011 0.000 1.205 100 Y CA -0.763 57.340 58.100 0.006 0.000 1.106 100 Y CB 1.269 39.736 38.460 0.012 0.000 1.246 100 Y HN 0.717 nan 8.280 nan 0.000 0.415 101 G N 3.828 112.436 108.800 -0.320 0.000 2.484 101 G HA2 0.031 3.992 3.960 0.000 0.000 0.235 101 G HA3 0.031 3.992 3.960 0.000 0.000 0.235 101 G C 0.569 175.321 174.900 -0.247 0.000 1.282 101 G CA 0.095 45.050 45.100 -0.242 0.000 0.857 101 G HN 0.894 nan 8.290 nan 0.000 0.571 102 Q N 0.512 120.248 119.800 -0.106 0.000 2.167 102 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 102 Q C 2.373 178.323 176.000 -0.082 0.000 0.970 102 Q CA 1.800 57.567 55.803 -0.060 0.000 0.855 102 Q CB -0.149 28.583 28.738 -0.011 0.000 0.911 102 Q HN 0.658 nan 8.270 nan 0.000 0.438 103 T N 0.707 115.196 114.554 -0.107 0.000 2.746 103 T HA -0.157 4.194 4.350 0.000 0.000 0.267 103 T C 1.339 175.965 174.700 -0.122 0.000 1.039 103 T CA 1.581 63.623 62.100 -0.096 0.000 1.142 103 T CB -0.144 68.664 68.868 -0.100 0.000 0.866 103 T HN 0.331 nan 8.240 nan 0.000 0.444 104 E N 0.653 120.709 120.200 -0.240 0.000 2.031 104 E HA -0.055 4.295 4.350 0.000 0.000 0.193 104 E C 2.397 178.922 176.600 -0.126 0.000 0.994 104 E CA 0.626 56.850 56.400 -0.295 0.000 0.800 104 E CB -0.762 28.451 29.700 -0.812 0.000 0.752 104 E HN 0.203 nan 8.360 nan 0.000 0.447 105 V N 0.840 120.686 119.914 -0.112 0.000 2.324 105 V HA -0.321 3.799 4.120 0.000 0.000 0.250 105 V C 2.149 178.279 176.094 0.059 0.000 1.060 105 V CA 2.311 64.667 62.300 0.094 0.000 1.042 105 V CB -0.906 30.977 31.823 0.101 0.000 0.650 105 V HN 0.361 nan 8.190 nan 0.000 0.450 106 T N -0.574 113.990 114.554 0.018 0.000 2.746 106 T HA -0.216 4.134 4.350 0.000 0.000 0.267 106 T C 2.031 176.750 174.700 0.032 0.000 1.039 106 T CA 1.669 63.787 62.100 0.029 0.000 1.142 106 T CB -0.266 68.615 68.868 0.020 0.000 0.866 106 T HN 0.416 nan 8.240 nan 0.000 0.444 107 R N 1.013 121.522 120.500 0.015 0.000 2.073 107 R HA -0.146 4.194 4.340 0.000 0.000 0.234 107 R C 1.807 178.129 176.300 0.038 0.000 1.134 107 R CA 1.893 58.004 56.100 0.018 0.000 0.952 107 R CB -0.311 29.989 30.300 0.001 0.000 0.850 107 R HN 0.268 nan 8.270 nan 0.000 0.433 108 D N 0.607 121.043 120.400 0.061 0.000 2.144 108 D HA -0.162 4.478 4.640 0.000 0.000 0.199 108 D C 1.985 178.318 176.300 0.055 0.000 0.984 108 D CA 1.091 55.135 54.000 0.074 0.000 0.834 108 D CB -0.139 40.734 40.800 0.122 0.000 0.955 108 D HN 0.284 nan 8.370 nan 0.000 0.465 109 L N -0.271 120.984 121.223 0.053 0.000 2.109 109 L HA -0.027 4.313 4.340 0.000 0.000 0.207 109 L C 2.518 179.410 176.870 0.037 0.000 1.086 109 L CA 0.609 55.473 54.840 0.040 0.000 0.760 109 L CB -0.199 41.884 42.059 0.040 0.000 0.910 109 L HN -0.021 nan 8.230 nan 0.000 0.437 110 M N -0.819 118.810 119.600 0.048 0.000 2.159 110 M HA -0.212 4.268 4.480 0.000 0.000 0.263 110 M C 2.099 178.423 176.300 0.041 0.000 1.063 110 M CA 1.676 57.012 55.300 0.060 0.000 1.110 110 M CB -0.257 32.384 32.600 0.068 0.000 1.374 110 M HN 0.212 nan 8.290 nan 0.000 0.411 111 E N 0.168 120.386 120.200 0.030 0.000 2.046 111 E HA -0.133 4.217 4.350 0.000 0.000 0.190 111 E C 2.136 178.746 176.600 0.016 0.000 0.982 111 E CA 1.167 57.580 56.400 0.022 0.000 0.800 111 E CB -0.131 29.583 29.700 0.023 0.000 0.756 111 E HN 0.503 nan 8.360 nan 0.000 0.449 112 A N 1.626 124.456 122.820 0.017 0.000 1.908 112 A HA -0.223 4.097 4.320 0.000 0.000 0.218 112 A C 2.109 179.686 177.584 -0.010 0.000 1.181 112 A CA 1.577 53.620 52.037 0.010 0.000 0.627 112 A CB -0.459 18.549 19.000 0.013 0.000 0.818 112 A HN 0.069 nan 8.150 nan 0.000 0.445 113 R N -0.064 120.427 120.500 -0.016 0.000 2.075 113 R HA -0.195 4.145 4.340 0.000 0.000 0.232 113 R C 2.219 178.490 176.300 -0.048 0.000 1.126 113 R CA 1.870 57.938 56.100 -0.053 0.000 0.963 113 R CB -0.243 30.036 30.300 -0.034 0.000 0.858 113 R HN 0.687 nan 8.270 nan 0.000 0.435 114 E N 0.409 120.605 120.200 -0.006 0.000 2.077 114 E HA -0.162 4.188 4.350 0.000 0.000 0.193 114 E C 1.656 178.251 176.600 -0.008 0.000 0.989 114 E CA 1.795 58.196 56.400 0.003 0.000 0.800 114 E CB -0.350 29.361 29.700 0.019 0.000 0.746 114 E HN 0.367 nan 8.360 nan 0.000 0.452 115 A N 0.723 123.539 122.820 -0.006 0.000 1.969 115 A HA -0.135 4.185 4.320 0.000 0.000 0.218 115 A C 2.419 180.001 177.584 -0.003 0.000 1.169 115 A CA 1.838 53.875 52.037 0.001 0.000 0.635 115 A CB -0.867 18.138 19.000 0.008 0.000 0.810 115 A HN 0.474 nan 8.150 nan 0.000 0.445 116 S N -1.872 113.809 115.700 -0.032 0.000 2.489 116 S HA 0.322 4.792 4.470 0.000 0.000 0.228 116 S C 1.536 176.099 174.600 -0.062 0.000 0.995 116 S CA 1.179 59.357 58.200 -0.037 0.000 0.934 116 S CB -0.415 62.707 63.200 -0.131 0.000 0.771 116 S HN 1.919 nan 8.310 nan 0.000 0.522 117 G N 0.966 109.720 108.800 -0.076 0.000 2.148 117 G HA2 -0.110 3.850 3.960 0.000 0.000 0.254 117 G HA3 -0.110 3.850 3.960 0.000 0.000 0.254 117 G C 0.252 175.096 174.900 -0.093 0.000 0.981 117 G CA 0.059 45.129 45.100 -0.050 0.000 0.670 117 G HN 1.295 nan 8.290 nan 0.000 0.528 118 A N 0.196 122.874 122.820 -0.235 0.000 2.445 118 A HA 0.632 4.952 4.320 0.000 0.000 0.242 118 A C 0.961 178.482 177.584 -0.104 0.000 1.075 118 A CA 1.029 52.920 52.037 -0.243 0.000 0.777 118 A CB 0.248 18.974 19.000 -0.457 0.000 1.013 118 A HN 0.915 nan 8.150 nan 0.000 0.493 119 T N 2.526 117.047 114.554 -0.054 0.000 2.888 119 T HA 0.419 4.769 4.350 0.000 0.000 0.301 119 T C 0.064 174.729 174.700 -0.060 0.000 1.001 119 T CA 0.615 62.696 62.100 -0.032 0.000 1.147 119 T CB 0.065 68.927 68.868 -0.010 0.000 0.931 119 T HN 0.642 nan 8.240 nan 0.000 0.541 120 T N 2.734 117.257 114.554 -0.052 0.000 3.011 120 T HA 0.413 4.763 4.350 0.000 0.000 0.303 120 T C -0.541 174.090 174.700 -0.115 0.000 0.997 120 T CA -0.618 61.407 62.100 -0.125 0.000 1.007 120 T CB 1.322 70.131 68.868 -0.097 0.000 1.017 120 T HN 0.339 nan 8.240 nan 0.000 0.443 121 V N 4.415 124.201 119.914 -0.214 0.000 2.293 121 V HA 0.384 4.504 4.120 0.000 0.000 0.275 121 V C -0.747 175.223 176.094 -0.206 0.000 1.021 121 V CA -0.875 61.350 62.300 -0.125 0.000 0.815 121 V CB -0.240 31.509 31.823 -0.123 0.000 1.025 121 V HN 0.790 nan 8.190 nan 0.000 0.448 122 Y N 2.188 122.485 120.300 -0.006 0.000 2.295 122 Y HA 0.257 4.807 4.550 0.000 0.000 0.331 122 Y C 1.365 177.273 175.900 0.014 0.000 1.311 122 Y CA -0.140 57.959 58.100 -0.002 0.000 1.430 122 Y CB 0.443 38.909 38.460 0.009 0.000 1.339 122 Y HN 0.628 nan 8.280 nan 0.000 0.552 123 Q N -0.897 119.011 119.800 0.181 0.000 2.457 123 Q HA -0.235 4.105 4.340 0.000 0.000 0.283 123 Q C -0.665 175.396 176.000 0.101 0.000 1.234 123 Q CA 0.329 56.198 55.803 0.110 0.000 0.877 123 Q CB -1.429 27.373 28.738 0.106 0.000 1.250 123 Q HN 0.604 nan 8.270 nan 0.000 0.481 124 A N 0.230 123.088 122.820 0.065 0.000 2.350 124 A HA 0.656 4.976 4.320 0.000 0.000 0.293 124 A C 0.454 178.103 177.584 0.109 0.000 1.231 124 A CA 0.420 52.526 52.037 0.115 0.000 0.883 124 A CB 0.451 19.377 19.000 -0.124 0.000 1.133 124 A HN 0.483 nan 8.150 nan 0.000 0.533 125 A N 2.794 125.710 122.820 0.160 0.000 2.282 125 A HA 0.653 4.973 4.320 0.000 0.000 0.319 125 A C 0.453 178.109 177.584 0.121 0.000 1.121 125 A CA -0.489 51.608 52.037 0.100 0.000 0.836 125 A CB 0.091 19.133 19.000 0.069 0.000 1.146 125 A HN 1.002 nan 8.150 nan 0.000 0.494 126 E N -0.594 119.649 120.200 0.071 0.000 2.228 126 E HA -0.140 4.210 4.350 0.000 0.000 0.213 126 E C -0.419 176.239 176.600 0.098 0.000 1.282 126 E CA 0.724 57.164 56.400 0.066 0.000 0.707 126 E CB -2.291 27.445 29.700 0.060 0.000 1.150 126 E HN 0.430 nan 8.360 nan 0.000 0.362 127 V N 1.715 121.677 119.914 0.080 0.000 2.585 127 V HA 0.073 4.193 4.120 0.000 0.000 0.296 127 V C 1.020 177.128 176.094 0.023 0.000 1.035 127 V CA 0.539 62.887 62.300 0.080 0.000 1.084 127 V CB 0.735 32.565 31.823 0.010 0.000 0.953 127 V HN 0.178 nan 8.190 nan 0.000 0.483 128 R N 5.008 125.519 120.500 0.019 0.000 2.628 128 R HA 0.600 4.940 4.340 0.000 0.000 0.288 128 R C -1.218 174.891 176.300 -0.318 0.000 0.980 128 R CA -0.731 55.282 56.100 -0.144 0.000 0.891 128 R CB 2.070 32.301 30.300 -0.115 0.000 1.188 128 R HN 0.555 nan 8.270 nan 0.000 0.450 129 L N 3.384 124.346 121.223 -0.436 0.000 2.322 129 L HA 0.565 4.905 4.340 0.000 0.000 0.279 129 L C 0.198 176.629 176.870 -0.733 0.000 1.036 129 L CA -0.723 53.866 54.840 -0.418 0.000 0.807 129 L CB 1.115 43.051 42.059 -0.206 0.000 1.226 129 L HN 0.395 nan 8.230 nan 0.000 0.433 130 H N 1.197 120.031 119.070 -0.393 0.000 2.928 130 H HA 0.186 4.742 4.556 0.000 0.000 0.371 130 H C -0.875 174.218 175.328 -0.391 0.000 1.186 130 H CA -0.775 54.959 56.048 -0.522 0.000 1.134 130 H CB 2.056 31.134 29.762 -1.141 0.000 1.824 130 H HN 0.599 nan 8.280 nan 0.000 0.554 131 D N 1.469 121.824 120.400 -0.076 0.000 2.686 131 D HA -0.177 4.464 4.640 0.000 0.000 0.235 131 D C 1.345 177.629 176.300 -0.026 0.000 1.160 131 D CA 0.438 54.438 54.000 -0.000 0.000 0.645 131 D CB -1.175 39.685 40.800 0.100 0.000 1.039 131 D HN 0.494 nan 8.370 nan 0.000 0.423 132 L N -0.493 120.700 121.223 -0.050 0.000 2.187 132 L HA -0.204 4.136 4.340 0.000 0.000 0.213 132 L C 2.250 179.028 176.870 -0.153 0.000 1.100 132 L CA 1.289 56.076 54.840 -0.089 0.000 0.765 132 L CB -0.265 41.760 42.059 -0.056 0.000 0.904 132 L HN 0.216 nan 8.230 nan 0.000 0.437 133 Q N -0.388 119.339 119.800 -0.123 0.000 2.319 133 Q HA 0.150 4.490 4.340 0.000 0.000 0.202 133 Q C 1.037 176.998 176.000 -0.065 0.000 0.896 133 Q CA -0.003 55.718 55.803 -0.137 0.000 0.942 133 Q CB 0.635 29.302 28.738 -0.117 0.000 1.083 133 Q HN 0.462 nan 8.270 nan 0.000 0.510 134 G N 0.845 109.623 108.800 -0.036 0.000 2.510 134 G HA2 0.116 4.076 3.960 0.000 0.000 0.280 134 G HA3 0.116 4.076 3.960 0.000 0.000 0.280 134 G C 0.110 174.995 174.900 -0.026 0.000 1.386 134 G CA -0.303 44.790 45.100 -0.012 0.000 1.047 134 G HN 0.051 nan 8.290 nan 0.000 0.527 135 E N -1.111 119.078 120.200 -0.018 0.000 2.415 135 E HA 0.171 4.521 4.350 0.000 0.000 0.197 135 E C 0.693 177.268 176.600 -0.043 0.000 1.007 135 E CA 0.232 56.607 56.400 -0.040 0.000 0.890 135 E CB 0.504 30.187 29.700 -0.029 0.000 0.891 135 E HN 0.170 nan 8.360 nan 0.000 0.496 136 R N 1.499 122.000 120.500 0.003 0.000 2.724 136 R HA 0.266 4.606 4.340 0.000 0.000 0.284 136 R C -2.498 173.874 176.300 0.119 0.000 1.481 136 R CA -1.949 54.175 56.100 0.038 0.000 1.652 136 R CB 0.567 30.893 30.300 0.043 0.000 1.175 136 R HN 0.096 nan 8.270 nan 0.000 0.613 137 P HA 0.138 nan 4.420 nan 0.000 0.274 137 P C -1.144 176.297 177.300 0.235 0.000 1.246 137 P CA -0.207 62.956 63.100 0.106 0.000 0.795 137 P CB 0.775 32.485 31.700 0.017 0.000 1.006 138 Y N -2.178 118.180 120.300 0.096 0.000 2.597 138 Y HA 0.643 5.193 4.550 0.000 0.000 0.340 138 Y C -1.527 174.493 175.900 0.200 0.000 1.097 138 Y CA -1.514 56.659 58.100 0.122 0.000 1.037 138 Y CB 0.621 39.137 38.460 0.093 0.000 1.305 138 Y HN 0.063 nan 8.280 nan 0.000 0.463 139 V N 2.285 122.390 119.914 0.319 0.000 2.459 139 V HA 0.709 4.829 4.120 0.000 0.000 0.295 139 V C -0.249 176.109 176.094 0.440 0.000 1.029 139 V CA -0.279 62.178 62.300 0.262 0.000 0.874 139 V CB 1.675 33.593 31.823 0.158 0.000 0.985 139 V HN 1.007 nan 8.190 nan 0.000 0.438 140 T N 1.958 116.775 114.554 0.438 0.000 2.856 140 T HA 0.912 5.262 4.350 0.000 0.000 0.283 140 T C -0.806 174.153 174.700 0.432 0.000 1.008 140 T CA -0.541 61.806 62.100 0.413 0.000 0.997 140 T CB 1.876 70.957 68.868 0.355 0.000 0.992 140 T HN 0.786 nan 8.240 nan 0.000 0.454 141 F N -1.164 118.838 119.950 0.088 0.000 2.831 141 F HA 0.787 5.314 4.527 0.000 0.000 0.318 141 F C -1.574 174.250 175.800 0.041 0.000 1.174 141 F CA -1.346 56.685 58.000 0.052 0.000 0.918 141 F CB 1.163 40.184 39.000 0.034 0.000 1.364 141 F HN 0.807 nan 8.300 nan 0.000 0.475 142 E N 1.046 121.297 120.200 0.085 0.000 2.234 142 E HA 0.582 4.932 4.350 0.000 0.000 0.266 142 E C -1.555 175.092 176.600 0.078 0.000 0.877 142 E CA -1.116 55.255 56.400 -0.048 0.000 0.758 142 E CB 3.032 32.722 29.700 -0.016 0.000 1.170 142 E HN 0.823 nan 8.360 nan 0.000 0.415 143 R N 2.657 123.156 120.500 -0.001 0.000 2.476 143 R HA 0.182 4.522 4.340 0.000 0.000 0.305 143 R C -0.990 175.323 176.300 0.021 0.000 0.965 143 R CA -0.306 55.840 56.100 0.077 0.000 0.867 143 R CB 0.725 31.106 30.300 0.136 0.000 1.176 143 R HN 0.642 nan 8.270 nan 0.000 0.447 144 D N 3.523 123.942 120.400 0.033 0.000 2.772 144 D HA -0.187 4.453 4.640 0.000 0.000 0.233 144 D C 0.839 177.138 176.300 -0.001 0.000 1.143 144 D CA 1.990 55.999 54.000 0.016 0.000 0.700 144 D CB -1.015 39.794 40.800 0.016 0.000 1.076 144 D HN 1.069 nan 8.370 nan 0.000 0.430 145 G N -0.283 108.515 108.800 -0.003 0.000 2.304 145 G HA2 -0.365 3.595 3.960 0.000 0.000 0.252 145 G HA3 -0.365 3.595 3.960 0.000 0.000 0.252 145 G C 0.124 175.004 174.900 -0.032 0.000 1.014 145 G CA 0.720 45.812 45.100 -0.013 0.000 0.619 145 G HN 0.704 nan 8.290 nan 0.000 0.525 146 E N 0.787 120.957 120.200 -0.049 0.000 2.259 146 E HA 0.521 4.871 4.350 0.000 0.000 0.281 146 E C 0.219 176.736 176.600 -0.138 0.000 1.027 146 E CA -0.892 55.461 56.400 -0.079 0.000 0.838 146 E CB 1.156 30.810 29.700 -0.076 0.000 1.066 146 E HN 0.390 nan 8.360 nan 0.000 0.401 147 R N 5.063 125.481 120.500 -0.136 0.000 2.210 147 R HA 0.238 4.578 4.340 0.000 0.000 0.338 147 R C -0.690 175.453 176.300 -0.261 0.000 1.062 147 R CA -0.365 55.622 56.100 -0.187 0.000 0.902 147 R CB 0.296 30.538 30.300 -0.096 0.000 1.050 147 R HN 0.628 nan 8.270 nan 0.000 0.461 148 L N 3.775 124.689 121.223 -0.514 0.000 2.352 148 L HA 0.585 4.925 4.340 0.000 0.000 0.269 148 L C 0.272 176.954 176.870 -0.314 0.000 1.034 148 L CA -1.014 53.533 54.840 -0.489 0.000 0.806 148 L CB 1.401 43.020 42.059 -0.732 0.000 1.244 148 L HN 0.533 nan 8.230 nan 0.000 0.447 149 R N 1.714 122.162 120.500 -0.087 0.000 2.534 149 R HA 0.610 4.950 4.340 0.000 0.000 0.301 149 R C -1.750 174.653 176.300 0.172 0.000 0.961 149 R CA -0.732 55.420 56.100 0.087 0.000 0.871 149 R CB 1.724 32.022 30.300 -0.004 0.000 1.170 149 R HN 0.488 nan 8.270 nan 0.000 0.446 150 L N 4.249 125.654 121.223 0.303 0.000 2.319 150 L HA 0.455 4.796 4.340 0.000 0.000 0.281 150 L C -1.221 175.782 176.870 0.221 0.000 1.005 150 L CA -0.235 54.760 54.840 0.257 0.000 0.828 150 L CB 1.607 43.841 42.059 0.292 0.000 1.227 150 L HN 0.660 nan 8.230 nan 0.000 0.415 151 D N 4.464 124.950 120.400 0.144 0.000 2.225 151 D HA 0.610 5.250 4.640 0.000 0.000 0.249 151 D C -0.385 175.981 176.300 0.110 0.000 1.052 151 D CA 0.129 54.207 54.000 0.130 0.000 0.909 151 D CB 1.726 42.559 40.800 0.056 0.000 1.186 151 D HN 0.837 nan 8.370 nan 0.000 0.431 152 C N -0.518 118.845 119.300 0.104 0.000 3.272 152 C HA 0.407 4.867 4.460 0.000 0.000 0.363 152 C C 0.385 175.391 174.990 0.027 0.000 1.514 152 C CA -0.647 58.419 59.018 0.079 0.000 1.185 152 C CB 1.298 29.098 27.740 0.101 0.000 1.716 152 C HN 0.514 nan 8.230 nan 0.000 0.440 153 D N -0.735 119.660 120.400 -0.009 0.000 2.431 153 D HA 0.226 4.866 4.640 0.000 0.000 0.235 153 D C -0.434 175.595 176.300 -0.452 0.000 0.980 153 D CA 1.561 55.404 54.000 -0.261 0.000 0.912 153 D CB 0.183 40.800 40.800 -0.304 0.000 1.056 153 D HN 0.659 nan 8.370 nan 0.000 0.494 154 Y N -0.394 120.003 120.300 0.162 0.000 2.576 154 Y HA 0.530 5.080 4.550 0.000 0.000 0.346 154 Y C -0.246 175.742 175.900 0.146 0.000 1.018 154 Y CA -0.951 57.256 58.100 0.179 0.000 1.050 154 Y CB 2.079 40.678 38.460 0.232 0.000 1.280 154 Y HN -0.330 nan 8.280 nan 0.000 0.474 155 I N 1.886 122.646 120.570 0.316 0.000 2.498 155 I HA 0.685 4.855 4.170 0.000 0.000 0.290 155 I C -0.732 175.501 176.117 0.195 0.000 1.032 155 I CA -1.080 60.329 61.300 0.181 0.000 1.073 155 I CB 1.919 39.970 38.000 0.085 0.000 1.251 155 I HN 0.714 nan 8.210 nan 0.000 0.426 156 A N 4.411 127.312 122.820 0.135 0.000 2.256 156 A HA 0.686 5.006 4.320 0.000 0.000 0.317 156 A C 0.289 177.910 177.584 0.062 0.000 1.318 156 A CA -0.528 51.574 52.037 0.108 0.000 0.894 156 A CB 0.655 19.697 19.000 0.069 0.000 1.165 156 A HN 0.878 nan 8.150 nan 0.000 0.525 157 G N 0.972 109.809 108.800 0.061 0.000 2.530 157 G HA2 0.408 4.368 3.960 0.000 0.000 0.313 157 G HA3 0.408 4.368 3.960 0.000 0.000 0.313 157 G C 0.068 174.986 174.900 0.030 0.000 0.971 157 G CA -0.159 44.960 45.100 0.032 0.000 1.237 157 G HN 0.757 nan 8.290 nan 0.000 0.446 158 C N 2.782 122.091 119.300 0.016 0.000 2.557 158 C HA 0.193 4.653 4.460 0.000 0.000 0.281 158 C C 0.892 175.884 174.990 0.004 0.000 1.490 158 C CA -1.035 57.991 59.018 0.013 0.000 1.771 158 C CB -0.631 27.118 27.740 0.015 0.000 2.887 158 C HN 0.802 nan 8.230 nan 0.000 0.527 159 D N 0.111 120.510 120.400 -0.001 0.000 2.336 159 D HA 0.329 4.969 4.640 0.000 0.000 0.228 159 D C 1.137 177.444 176.300 0.012 0.000 1.120 159 D CA 0.564 54.564 54.000 -0.000 0.000 0.839 159 D CB -0.215 40.576 40.800 -0.014 0.000 0.932 159 D HN 0.516 nan 8.370 nan 0.000 0.509 160 G N 0.527 109.336 108.800 0.015 0.000 2.752 160 G HA2 -0.355 3.605 3.960 0.000 0.000 0.234 160 G HA3 -0.355 3.605 3.960 0.000 0.000 0.234 160 G C 0.271 175.185 174.900 0.024 0.000 1.367 160 G CA -0.188 44.933 45.100 0.035 0.000 0.879 160 G HN 0.151 nan 8.290 nan 0.000 0.563 161 F N 0.470 120.316 119.950 -0.174 0.000 2.202 161 F HA -0.003 4.524 4.527 0.000 0.000 0.301 161 F C 2.291 177.824 175.800 -0.445 0.000 1.082 161 F CA 2.549 60.335 58.000 -0.357 0.000 1.313 161 F CB -0.151 38.573 39.000 -0.460 0.000 1.024 161 F HN 0.496 nan 8.300 nan 0.000 0.495 162 H N -0.872 118.116 119.070 -0.136 0.000 2.507 162 H HA 0.320 4.876 4.556 0.000 0.000 0.294 162 H C 1.168 176.408 175.328 -0.146 0.000 1.064 162 H CA -0.015 55.908 56.048 -0.208 0.000 1.138 162 H CB -0.414 29.287 29.762 -0.102 0.000 1.515 162 H HN 0.187 nan 8.280 nan 0.000 0.547 163 G N 0.057 108.820 108.800 -0.061 0.000 2.651 163 G HA2 0.104 4.064 3.960 0.000 0.000 0.260 163 G HA3 0.104 4.064 3.960 0.000 0.000 0.260 163 G C 0.758 175.620 174.900 -0.063 0.000 1.216 163 G CA -0.339 44.735 45.100 -0.043 0.000 0.913 163 G HN 0.353 nan 8.290 nan 0.000 0.535 164 I N -0.681 119.859 120.570 -0.050 0.000 3.228 164 I HA 0.047 4.217 4.170 0.000 0.000 0.279 164 I C 2.562 178.645 176.117 -0.057 0.000 1.221 164 I CA 0.908 62.175 61.300 -0.056 0.000 1.458 164 I CB 0.122 38.092 38.000 -0.051 0.000 1.105 164 I HN 0.366 nan 8.210 nan 0.000 0.445 165 S N 0.585 116.257 115.700 -0.046 0.000 2.353 165 S HA -0.218 4.252 4.470 0.000 0.000 0.222 165 S C 2.147 176.730 174.600 -0.028 0.000 1.035 165 S CA 1.854 60.034 58.200 -0.034 0.000 1.025 165 S CB -0.684 62.507 63.200 -0.014 0.000 0.902 165 S HN 0.729 nan 8.310 nan 0.000 0.440 166 S N 1.796 117.481 115.700 -0.025 0.000 2.419 166 S HA -0.150 4.320 4.470 0.000 0.000 0.233 166 S C 1.598 176.180 174.600 -0.030 0.000 1.016 166 S CA 0.856 59.051 58.200 -0.008 0.000 0.974 166 S CB -0.549 62.657 63.200 0.011 0.000 0.786 166 S HN 0.576 nan 8.310 nan 0.000 0.492 167 Q N 0.945 120.714 119.800 -0.053 0.000 2.472 167 Q HA 0.189 4.529 4.340 0.000 0.000 0.208 167 Q C 1.250 177.209 176.000 -0.067 0.000 0.958 167 Q CA 0.817 56.584 55.803 -0.061 0.000 0.932 167 Q CB -0.093 28.604 28.738 -0.067 0.000 1.007 167 Q HN 0.556 nan 8.270 nan 0.000 0.508 168 S N 0.128 115.789 115.700 -0.065 0.000 2.556 168 S HA 0.205 4.675 4.470 0.000 0.000 0.216 168 S C 0.456 175.004 174.600 -0.086 0.000 0.970 168 S CA -0.026 58.131 58.200 -0.072 0.000 0.912 168 S CB 0.358 63.516 63.200 -0.070 0.000 0.790 168 S HN 0.221 nan 8.310 nan 0.000 0.504 169 I N 2.868 123.368 120.570 -0.117 0.000 2.359 169 I HA 0.297 4.467 4.170 0.000 0.000 0.294 169 I C -2.611 173.355 176.117 -0.251 0.000 0.987 169 I CA -2.700 58.450 61.300 -0.251 0.000 1.225 169 I CB 1.245 39.156 38.000 -0.149 0.000 1.366 169 I HN -0.193 nan 8.210 nan 0.000 0.466 170 P HA -0.056 nan 4.420 nan 0.000 0.258 170 P C 0.516 177.732 177.300 -0.141 0.000 1.172 170 P CA 0.194 63.169 63.100 -0.209 0.000 0.762 170 P CB 0.793 32.361 31.700 -0.220 0.000 0.764 171 A N 4.545 127.308 122.820 -0.095 0.000 1.986 171 A HA -0.246 4.074 4.320 0.000 0.000 0.220 171 A C 1.533 179.078 177.584 -0.064 0.000 1.171 171 A CA 1.596 53.591 52.037 -0.069 0.000 0.640 171 A CB -0.783 18.185 19.000 -0.054 0.000 0.811 171 A HN 0.634 nan 8.150 nan 0.000 0.451 172 E N -1.633 118.529 120.200 -0.064 0.000 2.463 172 E HA 0.016 4.367 4.350 0.000 0.000 0.191 172 E C 1.601 178.171 176.600 -0.049 0.000 1.083 172 E CA 0.100 56.469 56.400 -0.051 0.000 0.872 172 E CB 0.099 29.774 29.700 -0.041 0.000 0.966 172 E HN 0.481 nan 8.360 nan 0.000 0.491 173 R N -0.024 120.437 120.500 -0.065 0.000 2.287 173 R HA 0.207 4.548 4.340 0.000 0.000 0.197 173 R C 0.321 176.603 176.300 -0.030 0.000 0.900 173 R CA 0.144 56.214 56.100 -0.051 0.000 1.052 173 R CB 0.545 30.785 30.300 -0.101 0.000 1.117 173 R HN -0.010 nan 8.270 nan 0.000 0.568 174 L N 1.254 122.453 121.223 -0.041 0.000 2.399 174 L HA 0.365 4.705 4.340 0.000 0.000 0.266 174 L C -0.318 176.526 176.870 -0.044 0.000 1.114 174 L CA -0.250 54.577 54.840 -0.023 0.000 0.804 174 L CB 1.318 43.362 42.059 -0.025 0.000 1.146 174 L HN -0.017 nan 8.230 nan 0.000 0.451 175 K N 2.010 122.390 120.400 -0.035 0.000 2.535 175 K HA 0.475 4.795 4.320 0.000 0.000 0.253 175 K C -1.405 175.046 176.600 -0.249 0.000 0.953 175 K CA -0.532 55.657 56.287 -0.164 0.000 0.863 175 K CB 2.362 34.827 32.500 -0.058 0.000 1.111 175 K HN 0.221 nan 8.250 nan 0.000 0.431 176 V N 4.451 124.127 119.914 -0.397 0.000 2.394 176 V HA 0.448 4.568 4.120 0.000 0.000 0.282 176 V C -0.791 174.948 176.094 -0.592 0.000 1.031 176 V CA -0.628 61.438 62.300 -0.389 0.000 0.881 176 V CB 0.509 32.205 31.823 -0.211 0.000 0.982 176 V HN 0.508 nan 8.190 nan 0.000 0.451 177 F N 3.223 123.041 119.950 -0.220 0.000 2.467 177 F HA 0.685 5.212 4.527 0.000 0.000 0.336 177 F C 0.184 175.906 175.800 -0.131 0.000 1.123 177 F CA -0.528 57.431 58.000 -0.067 0.000 0.964 177 F CB 1.616 40.713 39.000 0.161 0.000 1.136 177 F HN 0.504 nan 8.300 nan 0.000 0.447 178 E N 2.273 122.527 120.200 0.090 0.000 2.383 178 E HA 0.751 5.101 4.350 0.000 0.000 0.275 178 E C -1.562 175.073 176.600 0.060 0.000 0.918 178 E CA -1.116 55.356 56.400 0.120 0.000 0.764 178 E CB 2.338 32.156 29.700 0.197 0.000 1.252 178 E HN 0.574 nan 8.360 nan 0.000 0.449 179 R N 2.365 122.873 120.500 0.013 0.000 2.523 179 R HA 0.368 4.708 4.340 0.000 0.000 0.278 179 R C -2.349 173.789 176.300 -0.270 0.000 1.150 179 R CA -0.446 55.565 56.100 -0.150 0.000 0.987 179 R CB 1.462 31.646 30.300 -0.193 0.000 1.232 179 R HN 0.258 nan 8.270 nan 0.000 0.424 180 V N 5.461 125.207 119.914 -0.281 0.000 2.483 180 V HA 0.498 4.618 4.120 0.000 0.000 0.295 180 V C -0.609 175.222 176.094 -0.438 0.000 1.035 180 V CA -0.587 61.560 62.300 -0.256 0.000 0.896 180 V CB 1.272 33.027 31.823 -0.113 0.000 0.986 180 V HN 0.641 nan 8.190 nan 0.000 0.447 181 Y N 5.074 125.215 120.300 -0.264 0.000 2.352 181 Y HA 0.386 4.936 4.550 0.000 0.000 0.326 181 Y C -1.388 174.134 175.900 -0.629 0.000 1.166 181 Y CA -2.279 55.494 58.100 -0.545 0.000 1.182 181 Y CB 1.156 39.106 38.460 -0.851 0.000 1.216 181 Y HN 0.442 nan 8.280 nan 0.000 0.474 182 P HA 0.034 nan 4.420 nan 0.000 0.258 182 P C -1.245 175.939 177.300 -0.193 0.000 1.559 182 P CA 0.589 63.516 63.100 -0.289 0.000 0.855 182 P CB -0.667 30.982 31.700 -0.085 0.000 1.594 183 F N -3.331 116.625 119.950 0.010 0.000 2.741 183 F HA 0.764 5.292 4.527 0.000 0.000 0.311 183 F C -0.369 175.437 175.800 0.011 0.000 1.149 183 F CA -1.560 56.444 58.000 0.006 0.000 0.930 183 F CB 0.341 39.326 39.000 -0.025 0.000 1.312 183 F HN -0.091 nan 8.300 nan 0.000 0.450 184 G N -0.953 108.058 108.800 0.350 0.000 2.818 184 G HA2 0.558 4.518 3.960 0.000 0.000 0.286 184 G HA3 0.558 4.518 3.960 0.000 0.000 0.286 184 G C -2.614 172.542 174.900 0.426 0.000 1.364 184 G CA -0.836 44.419 45.100 0.257 0.000 0.938 184 G HN 0.574 nan 8.290 nan 0.000 0.490 185 W N 0.178 121.529 121.300 0.085 0.000 2.417 185 W HA 0.542 5.202 4.660 0.000 0.000 0.315 185 W C -0.679 175.914 176.519 0.122 0.000 1.045 185 W CA -1.192 56.224 57.345 0.118 0.000 1.221 185 W CB 1.593 31.105 29.460 0.086 0.000 1.309 185 W HN 0.296 nan 8.180 nan 0.000 0.453 186 L N 4.566 125.930 121.223 0.236 0.000 2.261 186 L HA 0.759 5.099 4.340 0.000 0.000 0.289 186 L C 0.292 177.268 176.870 0.176 0.000 1.059 186 L CA -0.087 54.794 54.840 0.069 0.000 0.816 186 L CB 0.230 42.149 42.059 -0.233 0.000 1.191 186 L HN 0.417 nan 8.230 nan 0.000 0.431 187 G N 5.343 114.187 108.800 0.074 0.000 2.389 187 G HA2 0.579 4.539 3.960 0.000 0.000 0.328 187 G HA3 0.579 4.539 3.960 0.000 0.000 0.328 187 G C -1.679 172.915 174.900 -0.510 0.000 1.133 187 G CA -0.596 44.347 45.100 -0.262 0.000 0.891 187 G HN 0.734 nan 8.290 nan 0.000 0.485 188 L N 2.265 123.046 121.223 -0.736 0.000 2.441 188 L HA 0.587 4.927 4.340 0.000 0.000 0.270 188 L C -1.338 175.255 176.870 -0.462 0.000 0.973 188 L CA -1.009 53.359 54.840 -0.787 0.000 0.842 188 L CB 1.853 42.950 42.059 -1.604 0.000 1.239 188 L HN 0.458 nan 8.230 nan 0.000 0.406 189 L N 5.448 126.490 121.223 -0.302 0.000 2.275 189 L HA 0.874 5.215 4.340 0.000 0.000 0.288 189 L C -0.444 176.386 176.870 -0.066 0.000 1.046 189 L CA 0.166 54.903 54.840 -0.172 0.000 0.805 189 L CB 1.280 43.251 42.059 -0.145 0.000 1.193 189 L HN 0.687 nan 8.230 nan 0.000 0.426 190 A N 3.284 126.126 122.820 0.037 0.000 2.454 190 A HA 0.496 4.817 4.320 0.000 0.000 0.302 190 A C -0.592 177.044 177.584 0.088 0.000 1.079 190 A CA -0.603 51.512 52.037 0.131 0.000 0.731 190 A CB 1.026 20.247 19.000 0.370 0.000 1.299 190 A HN 0.615 nan 8.150 nan 0.000 0.413 191 D N 2.002 122.443 120.400 0.068 0.000 3.085 191 D HA 0.263 4.903 4.640 0.000 0.000 0.243 191 D C 0.163 176.487 176.300 0.039 0.000 1.232 191 D CA 0.607 54.629 54.000 0.038 0.000 0.913 191 D CB -0.225 40.588 40.800 0.021 0.000 1.108 191 D HN 0.616 nan 8.370 nan 0.000 0.468 192 T N -1.927 112.664 114.554 0.063 0.000 2.907 192 T HA 0.599 4.949 4.350 0.000 0.000 0.292 192 T C -2.862 171.863 174.700 0.043 0.000 1.043 192 T CA -2.161 59.965 62.100 0.043 0.000 1.003 192 T CB 2.476 71.367 68.868 0.038 0.000 1.084 192 T HN -0.127 nan 8.240 nan 0.000 0.483 193 P HA 0.249 nan 4.420 nan 0.000 0.271 193 P C -2.478 174.836 177.300 0.023 0.000 1.220 193 P CA -1.334 61.768 63.100 0.004 0.000 0.768 193 P CB -0.305 31.384 31.700 -0.018 0.000 0.848 194 P HA -0.078 nan 4.420 nan 0.000 0.268 194 P C 1.054 178.368 177.300 0.024 0.000 1.208 194 P CA 0.033 63.148 63.100 0.025 0.000 0.777 194 P CB 0.833 32.510 31.700 -0.038 0.000 0.875 195 V N 0.947 120.928 119.914 0.112 0.000 3.141 195 V HA -0.035 4.085 4.120 0.000 0.000 0.265 195 V C 0.905 176.992 176.094 -0.011 0.000 1.126 195 V CA 1.790 64.124 62.300 0.056 0.000 1.141 195 V CB -0.322 31.566 31.823 0.109 0.000 0.743 195 V HN 0.758 nan 8.190 nan 0.000 0.492 196 S N -2.449 113.232 115.700 -0.032 0.000 2.550 196 S HA 0.392 4.862 4.470 0.000 0.000 0.270 196 S C 0.410 174.955 174.600 -0.091 0.000 1.145 196 S CA -0.630 57.536 58.200 -0.057 0.000 0.852 196 S CB 1.232 64.442 63.200 0.017 0.000 1.119 196 S HN 0.407 nan 8.310 nan 0.000 0.465 197 H N 1.411 120.474 119.070 -0.012 0.000 2.521 197 H HA 0.233 4.789 4.556 0.000 0.000 0.286 197 H C 0.202 175.446 175.328 -0.141 0.000 1.034 197 H CA 1.003 57.013 56.048 -0.063 0.000 1.278 197 H CB 0.431 30.140 29.762 -0.087 0.000 1.386 197 H HN 0.565 nan 8.280 nan 0.000 0.567 198 E N 0.015 120.248 120.200 0.055 0.000 2.359 198 E HA 0.297 4.647 4.350 0.000 0.000 0.266 198 E C -0.826 175.864 176.600 0.150 0.000 0.920 198 E CA -1.040 55.408 56.400 0.080 0.000 0.788 198 E CB 2.243 31.975 29.700 0.054 0.000 1.279 198 E HN -0.118 nan 8.360 nan 0.000 0.438 199 L N 1.452 122.808 121.223 0.221 0.000 2.452 199 L HA 0.253 4.593 4.340 0.000 0.000 0.267 199 L C -0.184 176.740 176.870 0.091 0.000 1.188 199 L CA 0.680 55.591 54.840 0.118 0.000 0.821 199 L CB 0.102 42.240 42.059 0.132 0.000 1.102 199 L HN 0.391 nan 8.230 nan 0.000 0.470 200 I N 2.462 123.025 120.570 -0.011 0.000 2.439 200 I HA 0.232 4.402 4.170 0.000 0.000 0.283 200 I C -1.145 174.916 176.117 -0.093 0.000 1.023 200 I CA -0.654 60.656 61.300 0.016 0.000 1.100 200 I CB 1.033 39.034 38.000 0.000 0.000 1.238 200 I HN 0.357 nan 8.210 nan 0.000 0.445 201 Y N 4.571 124.861 120.300 -0.017 0.000 2.320 201 Y HA 0.627 5.177 4.550 0.000 0.000 0.334 201 Y C 0.506 176.350 175.900 -0.092 0.000 1.055 201 Y CA -0.467 57.604 58.100 -0.048 0.000 1.143 201 Y CB 1.744 40.274 38.460 0.117 0.000 1.193 201 Y HN 0.593 nan 8.280 nan 0.000 0.477 202 A N 3.804 126.525 122.820 -0.165 0.000 2.343 202 A HA 0.425 4.745 4.320 0.000 0.000 0.308 202 A C -0.972 176.582 177.584 -0.050 0.000 1.092 202 A CA -0.866 51.115 52.037 -0.094 0.000 0.751 202 A CB 0.717 19.619 19.000 -0.162 0.000 1.203 202 A HN 0.680 nan 8.150 nan 0.000 0.452 203 N N 1.934 120.687 118.700 0.087 0.000 2.437 203 N HA 0.372 5.112 4.740 0.000 0.000 0.259 203 N C -1.128 174.451 175.510 0.115 0.000 0.983 203 N CA 0.066 53.173 53.050 0.094 0.000 0.937 203 N CB 0.673 39.210 38.487 0.083 0.000 1.122 203 N HN 0.835 nan 8.380 nan 0.000 0.499 204 H N 2.728 121.783 119.070 -0.024 0.000 2.821 204 H HA 0.464 5.021 4.556 0.000 0.000 0.373 204 H C -1.885 173.434 175.328 -0.015 0.000 1.165 204 H CA -1.533 54.499 56.048 -0.026 0.000 1.154 204 H CB 2.156 31.875 29.762 -0.071 0.000 1.765 204 H HN 0.321 nan 8.280 nan 0.000 0.549 205 P HA -0.098 nan 4.420 nan 0.000 0.218 205 P C 0.743 178.059 177.300 0.027 0.000 1.148 205 P CA 1.361 64.363 63.100 -0.163 0.000 0.822 205 P CB 0.253 31.805 31.700 -0.248 0.000 0.784 206 R N -1.407 119.236 120.500 0.237 0.000 2.236 206 R HA 0.293 4.633 4.340 0.000 0.000 0.208 206 R C 1.039 177.396 176.300 0.096 0.000 1.036 206 R CA 0.682 56.896 56.100 0.189 0.000 1.001 206 R CB -0.263 30.166 30.300 0.214 0.000 0.896 206 R HN 0.217 nan 8.270 nan 0.000 0.464 207 G N 0.203 109.052 108.800 0.083 0.000 2.347 207 G HA2 -0.107 3.853 3.960 0.000 0.000 0.477 207 G HA3 -0.107 3.853 3.960 0.000 0.000 0.477 207 G C -1.289 173.595 174.900 -0.027 0.000 1.349 207 G CA -0.996 44.101 45.100 -0.005 0.000 1.000 207 G HN 0.085 nan 8.290 nan 0.000 0.605 208 F N 1.201 120.972 119.950 -0.298 0.000 2.506 208 F HA 0.612 5.139 4.527 0.000 0.000 0.351 208 F C 0.572 176.152 175.800 -0.366 0.000 1.136 208 F CA 1.022 58.780 58.000 -0.403 0.000 1.298 208 F CB 0.921 39.463 39.000 -0.763 0.000 1.145 208 F HN 1.333 nan 8.300 nan 0.000 0.593 209 A N 5.694 127.751 122.820 -1.272 0.000 2.549 209 A HA 0.714 5.034 4.320 0.000 0.000 0.297 209 A C -2.292 174.473 177.584 -1.366 0.000 1.061 209 A CA -0.686 50.727 52.037 -1.041 0.000 0.690 209 A CB 1.546 20.205 19.000 -0.567 0.000 1.287 209 A HN 0.955 nan 8.150 nan 0.000 0.402 210 L N 1.185 121.872 121.223 -0.894 0.000 2.470 210 L HA 0.712 5.052 4.340 0.000 0.000 0.268 210 L C -1.365 175.370 176.870 -0.225 0.000 0.964 210 L CA -0.277 54.164 54.840 -0.666 0.000 0.839 210 L CB 1.564 43.199 42.059 -0.707 0.000 1.276 210 L HN 0.666 nan 8.230 nan 0.000 0.403 211 C N 3.437 122.638 119.300 -0.165 0.000 2.239 211 C HA 0.799 5.259 4.460 0.000 0.000 0.323 211 C C 0.734 175.628 174.990 -0.160 0.000 1.205 211 C CA -0.280 58.732 59.018 -0.009 0.000 1.584 211 C CB -0.290 27.526 27.740 0.127 0.000 2.201 211 C HN 0.897 nan 8.230 nan 0.000 0.475 212 S N 1.929 117.456 115.700 -0.287 0.000 2.823 212 S HA 0.830 5.300 4.470 0.000 0.000 0.316 212 S C -1.047 173.391 174.600 -0.269 0.000 1.116 212 S CA -0.386 57.703 58.200 -0.183 0.000 0.911 212 S CB 1.508 64.677 63.200 -0.052 0.000 1.276 212 S HN 0.886 nan 8.310 nan 0.000 0.565 213 Q N -0.365 119.357 119.800 -0.130 0.000 2.685 213 Q HA 0.578 4.919 4.340 0.000 0.000 0.301 213 Q C -0.838 175.131 176.000 -0.052 0.000 0.924 213 Q CA -0.995 54.743 55.803 -0.109 0.000 0.755 213 Q CB 0.875 29.598 28.738 -0.026 0.000 1.470 213 Q HN 0.455 nan 8.270 nan 0.000 0.434 214 R N -0.370 120.109 120.500 -0.036 0.000 2.492 214 R HA 0.335 4.675 4.340 0.000 0.000 0.219 214 R C 0.175 176.491 176.300 0.026 0.000 0.886 214 R CA 1.245 57.334 56.100 -0.018 0.000 1.003 214 R CB 1.343 31.614 30.300 -0.048 0.000 1.345 214 R HN 0.899 nan 8.270 nan 0.000 0.631 215 S N -2.176 113.544 115.700 0.032 0.000 2.694 215 S HA 0.445 4.915 4.470 0.000 0.000 0.273 215 S C 0.363 174.992 174.600 0.048 0.000 1.180 215 S CA -0.131 58.105 58.200 0.059 0.000 0.864 215 S CB 0.768 63.998 63.200 0.050 0.000 1.198 215 S HN -0.026 nan 8.310 nan 0.000 0.499 216 A N 0.585 123.436 122.820 0.053 0.000 2.121 216 A HA 0.214 4.534 4.320 0.000 0.000 0.218 216 A C 1.645 179.239 177.584 0.017 0.000 1.154 216 A CA 1.802 53.861 52.037 0.037 0.000 0.679 216 A CB -1.152 17.876 19.000 0.047 0.000 0.795 216 A HN 1.546 nan 8.150 nan 0.000 0.458 217 T N -4.019 110.546 114.554 0.018 0.000 3.145 217 T HA 0.437 4.788 4.350 0.000 0.000 0.281 217 T C 0.215 174.922 174.700 0.011 0.000 1.003 217 T CA -0.372 61.735 62.100 0.012 0.000 0.901 217 T CB -0.045 68.830 68.868 0.012 0.000 1.112 217 T HN 0.313 nan 8.240 nan 0.000 0.535 218 R N 0.774 121.278 120.500 0.005 0.000 2.538 218 R HA 0.655 4.995 4.340 0.000 0.000 0.292 218 R C -1.446 174.832 176.300 -0.037 0.000 1.008 218 R CA -0.227 55.870 56.100 -0.006 0.000 0.896 218 R CB 1.722 32.014 30.300 -0.015 0.000 1.187 218 R HN 0.128 nan 8.270 nan 0.000 0.440 219 S N 2.120 117.791 115.700 -0.047 0.000 2.568 219 S HA 0.614 5.085 4.470 0.000 0.000 0.302 219 S C -1.274 173.164 174.600 -0.271 0.000 1.082 219 S CA -0.763 57.326 58.200 -0.185 0.000 1.009 219 S CB 1.782 64.912 63.200 -0.117 0.000 1.069 219 S HN 0.530 nan 8.310 nan 0.000 0.500 220 R N 1.414 121.616 120.500 -0.496 0.000 2.514 220 R HA 0.543 4.883 4.340 0.000 0.000 0.296 220 R C -2.340 173.556 176.300 -0.673 0.000 1.012 220 R CA -0.407 55.412 56.100 -0.467 0.000 0.897 220 R CB 0.192 30.311 30.300 -0.302 0.000 1.184 220 R HN 0.643 nan 8.270 nan 0.000 0.440 221 Y N 3.387 123.471 120.300 -0.360 0.000 2.524 221 Y HA 0.588 5.138 4.550 0.000 0.000 0.344 221 Y C -0.777 174.906 175.900 -0.362 0.000 1.012 221 Y CA -0.564 57.405 58.100 -0.219 0.000 1.068 221 Y CB 1.987 40.478 38.460 0.052 0.000 1.249 221 Y HN 0.464 nan 8.280 nan 0.000 0.468 222 Y N 0.100 120.434 120.300 0.057 0.000 2.562 222 Y HA 0.678 5.228 4.550 0.000 0.000 0.345 222 Y C -0.778 174.935 175.900 -0.311 0.000 1.045 222 Y CA -1.424 56.613 58.100 -0.105 0.000 1.028 222 Y CB 2.181 40.392 38.460 -0.415 0.000 1.297 222 Y HN 0.394 nan 8.280 nan 0.000 0.463 223 V N -0.584 119.270 119.914 -0.100 0.000 2.888 223 V HA 0.511 4.631 4.120 0.000 0.000 0.309 223 V C -1.007 175.002 176.094 -0.143 0.000 1.114 223 V CA -1.061 61.070 62.300 -0.282 0.000 0.940 223 V CB 1.782 33.336 31.823 -0.447 0.000 1.021 223 V HN 0.873 nan 8.190 nan 0.000 0.426 224 Q N 2.393 122.149 119.800 -0.074 0.000 2.332 224 Q HA 0.603 4.944 4.340 0.000 0.000 0.263 224 Q C -0.576 175.427 176.000 0.005 0.000 0.979 224 Q CA -0.115 55.725 55.803 0.061 0.000 0.885 224 Q CB 1.573 30.317 28.738 0.011 0.000 1.218 224 Q HN 1.449 nan 8.270 nan 0.000 0.405 225 V N 1.029 120.990 119.914 0.078 0.000 3.078 225 V HA 0.690 4.810 4.120 0.000 0.000 0.311 225 V C -2.816 173.380 176.094 0.169 0.000 1.138 225 V CA -2.643 59.697 62.300 0.067 0.000 1.007 225 V CB 1.568 33.346 31.823 -0.074 0.000 1.045 225 V HN 0.731 nan 8.190 nan 0.000 0.432 226 P HA 0.378 nan 4.420 nan 0.000 0.272 226 P C 0.901 178.295 177.300 0.157 0.000 1.223 226 P CA -0.231 62.980 63.100 0.184 0.000 0.784 226 P CB 0.601 32.401 31.700 0.167 0.000 0.923 227 L N 0.895 122.197 121.223 0.132 0.000 2.353 227 L HA -0.135 4.205 4.340 0.000 0.000 0.220 227 L C 1.980 178.909 176.870 0.098 0.000 1.133 227 L CA 1.666 56.566 54.840 0.100 0.000 0.798 227 L CB -1.113 40.986 42.059 0.067 0.000 0.922 227 L HN 0.511 nan 8.230 nan 0.000 0.445 228 T N -4.288 110.332 114.554 0.109 0.000 3.118 228 T HA 0.016 4.367 4.350 0.000 0.000 0.260 228 T C 0.822 175.599 174.700 0.129 0.000 1.139 228 T CA -0.026 62.137 62.100 0.105 0.000 1.085 228 T CB -0.120 68.807 68.868 0.099 0.000 0.934 228 T HN 0.087 nan 8.240 nan 0.000 0.518 229 E N 1.847 122.144 120.200 0.162 0.000 2.390 229 E HA 0.384 4.734 4.350 0.000 0.000 0.261 229 E C -0.414 176.296 176.600 0.184 0.000 1.076 229 E CA 0.009 56.542 56.400 0.222 0.000 0.905 229 E CB 0.904 30.780 29.700 0.294 0.000 0.984 229 E HN 0.513 nan 8.360 nan 0.000 0.427 230 K N 0.895 121.430 120.400 0.225 0.000 2.345 230 K HA 0.211 4.531 4.320 0.000 0.000 0.255 230 K C 0.774 177.520 176.600 0.243 0.000 0.934 230 K CA -0.507 55.886 56.287 0.176 0.000 0.801 230 K CB 2.402 34.982 32.500 0.134 0.000 1.137 230 K HN 0.165 nan 8.250 nan 0.000 0.424 231 V N 3.168 123.181 119.914 0.165 0.000 2.469 231 V HA -0.232 3.888 4.120 0.000 0.000 0.251 231 V C 1.728 177.939 176.094 0.196 0.000 1.064 231 V CA 2.055 64.454 62.300 0.164 0.000 1.066 231 V CB -0.313 31.553 31.823 0.072 0.000 0.667 231 V HN 0.827 nan 8.190 nan 0.000 0.461 232 E N -0.630 119.656 120.200 0.143 0.000 2.338 232 E HA -0.194 4.157 4.350 0.000 0.000 0.197 232 E C 1.162 177.827 176.600 0.108 0.000 1.007 232 E CA 1.205 57.668 56.400 0.106 0.000 0.849 232 E CB -0.474 29.268 29.700 0.069 0.000 0.774 232 E HN 0.635 nan 8.360 nan 0.000 0.506 233 D N -0.348 120.145 120.400 0.155 0.000 2.340 233 D HA 0.024 4.665 4.640 0.000 0.000 0.220 233 D C -0.659 175.598 176.300 -0.072 0.000 1.039 233 D CA 0.259 54.283 54.000 0.041 0.000 0.866 233 D CB -0.167 40.651 40.800 0.030 0.000 0.913 233 D HN 0.202 nan 8.370 nan 0.000 0.523 234 W N 1.973 123.288 121.300 0.025 0.000 2.363 234 W HA 0.300 4.960 4.660 0.000 0.000 0.314 234 W C 0.292 176.819 176.519 0.013 0.000 0.994 234 W CA -0.816 56.548 57.345 0.031 0.000 1.449 234 W CB 0.561 30.054 29.460 0.056 0.000 1.248 234 W HN -0.263 nan 8.180 nan 0.000 0.409 235 S N 0.351 116.126 115.700 0.124 0.000 2.600 235 S HA 0.088 4.558 4.470 0.000 0.000 0.265 235 S C 0.973 175.650 174.600 0.127 0.000 1.325 235 S CA -0.317 57.940 58.200 0.095 0.000 1.002 235 S CB 1.426 64.654 63.200 0.046 0.000 0.921 235 S HN 0.435 nan 8.310 nan 0.000 0.554 236 D N 0.878 121.330 120.400 0.086 0.000 2.133 236 D HA -0.157 4.483 4.640 0.000 0.000 0.195 236 D C 1.755 178.167 176.300 0.186 0.000 0.997 236 D CA 1.792 55.829 54.000 0.062 0.000 0.840 236 D CB -0.415 40.477 40.800 0.154 0.000 0.947 236 D HN 0.888 nan 8.370 nan 0.000 0.452 237 E N 0.577 120.909 120.200 0.219 0.000 2.058 237 E HA -0.234 4.116 4.350 0.000 0.000 0.194 237 E C 2.188 178.901 176.600 0.187 0.000 0.997 237 E CA 0.911 57.451 56.400 0.234 0.000 0.801 237 E CB 0.076 29.852 29.700 0.127 0.000 0.746 237 E HN 0.095 nan 8.360 nan 0.000 0.450 238 R N -0.570 120.002 120.500 0.119 0.000 2.096 238 R HA -0.163 4.177 4.340 0.000 0.000 0.235 238 R C 2.316 178.739 176.300 0.205 0.000 1.127 238 R CA 1.460 57.596 56.100 0.060 0.000 0.968 238 R CB -0.399 29.831 30.300 -0.116 0.000 0.861 238 R HN 0.263 nan 8.270 nan 0.000 0.440 239 F N -0.128 119.904 119.950 0.136 0.000 2.102 239 F HA -0.192 4.335 4.527 0.000 0.000 0.298 239 F C 1.507 177.240 175.800 -0.111 0.000 1.105 239 F CA 1.746 59.764 58.000 0.030 0.000 1.239 239 F CB -0.423 38.407 39.000 -0.282 0.000 0.991 239 F HN 0.058 nan 8.300 nan 0.000 0.474 240 W N 0.250 121.663 121.300 0.189 0.000 2.363 240 W HA -0.177 4.483 4.660 0.000 0.000 0.296 240 W C 2.539 178.991 176.519 -0.111 0.000 1.212 240 W CA 1.413 58.758 57.345 -0.001 0.000 1.260 240 W CB -1.018 28.457 29.460 0.025 0.000 1.131 240 W HN -0.135 nan 8.180 nan 0.000 0.530 241 T N -0.125 114.521 114.554 0.153 0.000 2.777 241 T HA -0.232 4.118 4.350 0.000 0.000 0.266 241 T C 1.450 176.126 174.700 -0.039 0.000 1.040 241 T CA 1.753 63.879 62.100 0.044 0.000 1.141 241 T CB -0.276 68.613 68.868 0.034 0.000 0.868 241 T HN 0.026 nan 8.240 nan 0.000 0.444 242 E N 1.135 121.299 120.200 -0.061 0.000 2.047 242 E HA -0.009 4.341 4.350 0.000 0.000 0.191 242 E C 2.055 178.503 176.600 -0.253 0.000 0.987 242 E CA 0.707 57.044 56.400 -0.104 0.000 0.799 242 E CB -0.646 29.075 29.700 0.034 0.000 0.752 242 E HN 0.318 nan 8.360 nan 0.000 0.449 243 L N 0.482 121.464 121.223 -0.401 0.000 2.012 243 L HA -0.247 4.093 4.340 0.000 0.000 0.210 243 L C 2.124 178.827 176.870 -0.278 0.000 1.073 243 L CA 1.914 56.488 54.840 -0.443 0.000 0.748 243 L CB -0.340 41.398 42.059 -0.534 0.000 0.891 243 L HN 0.189 nan 8.230 nan 0.000 0.431 244 K N -0.425 119.870 120.400 -0.175 0.000 2.103 244 K HA -0.171 4.149 4.320 0.000 0.000 0.207 244 K C 2.020 178.514 176.600 -0.177 0.000 1.048 244 K CA 1.386 57.589 56.287 -0.140 0.000 0.930 244 K CB -0.211 32.241 32.500 -0.080 0.000 0.716 244 K HN 0.428 nan 8.250 nan 0.000 0.444 245 A N 1.296 123.999 122.820 -0.194 0.000 2.019 245 A HA -0.139 4.181 4.320 0.000 0.000 0.219 245 A C 1.739 179.036 177.584 -0.478 0.000 1.164 245 A CA 1.178 53.080 52.037 -0.226 0.000 0.644 245 A CB -0.214 18.692 19.000 -0.156 0.000 0.805 245 A HN 0.226 nan 8.150 nan 0.000 0.449 246 R N -1.163 119.005 120.500 -0.554 0.000 2.334 246 R HA 0.371 4.711 4.340 0.000 0.000 0.216 246 R C -0.433 175.563 176.300 -0.507 0.000 0.905 246 R CA -0.130 55.446 56.100 -0.875 0.000 1.064 246 R CB 0.004 29.982 30.300 -0.537 0.000 1.046 246 R HN 0.376 nan 8.270 nan 0.000 0.508 247 L N 0.803 121.838 121.223 -0.314 0.000 2.334 247 L HA 0.475 4.815 4.340 0.000 0.000 0.270 247 L C -2.241 174.576 176.870 -0.090 0.000 1.018 247 L CA -2.620 52.122 54.840 -0.163 0.000 0.811 247 L CB 1.101 43.075 42.059 -0.141 0.000 1.271 247 L HN -0.292 nan 8.230 nan 0.000 0.443 248 P HA 0.029 nan 4.420 nan 0.000 0.268 248 P C 0.121 177.399 177.300 -0.037 0.000 1.204 248 P CA 0.022 63.107 63.100 -0.026 0.000 0.768 248 P CB 0.956 32.643 31.700 -0.022 0.000 0.842 249 A N 4.353 127.155 122.820 -0.030 0.000 1.927 249 A HA -0.255 4.065 4.320 0.000 0.000 0.220 249 A C 1.883 179.446 177.584 -0.036 0.000 1.185 249 A CA 1.947 53.963 52.037 -0.035 0.000 0.639 249 A CB -0.991 17.994 19.000 -0.026 0.000 0.820 249 A HN 0.705 nan 8.150 nan 0.000 0.451 250 E N 0.021 120.204 120.200 -0.030 0.000 2.268 250 E HA -0.097 4.253 4.350 0.000 0.000 0.195 250 E C 1.750 178.333 176.600 -0.029 0.000 0.995 250 E CA 1.572 57.956 56.400 -0.027 0.000 0.836 250 E CB -0.535 29.153 29.700 -0.021 0.000 0.763 250 E HN 0.389 nan 8.360 nan 0.000 0.491 251 V N 1.639 121.534 119.914 -0.031 0.000 2.426 251 V HA -0.016 4.104 4.120 0.000 0.000 0.242 251 V C 2.653 178.720 176.094 -0.046 0.000 1.036 251 V CA 1.370 63.652 62.300 -0.030 0.000 1.044 251 V CB -0.508 31.299 31.823 -0.025 0.000 0.688 251 V HN 0.399 nan 8.190 nan 0.000 0.462 252 A N 1.111 123.895 122.820 -0.059 0.000 2.019 252 A HA -0.246 4.074 4.320 0.000 0.000 0.219 252 A C 2.111 179.651 177.584 -0.075 0.000 1.164 252 A CA 1.900 53.891 52.037 -0.076 0.000 0.644 252 A CB -0.453 18.498 19.000 -0.083 0.000 0.805 252 A HN 0.806 nan 8.150 nan 0.000 0.449 253 E N -0.425 119.739 120.200 -0.061 0.000 2.435 253 E HA -0.039 4.311 4.350 0.000 0.000 0.195 253 E C 1.335 177.897 176.600 -0.064 0.000 1.029 253 E CA 0.777 57.141 56.400 -0.060 0.000 0.865 253 E CB -0.090 29.581 29.700 -0.047 0.000 0.833 253 E HN 0.517 nan 8.360 nan 0.000 0.510 254 K N 0.528 120.893 120.400 -0.059 0.000 2.374 254 K HA 0.135 4.455 4.320 0.000 0.000 0.196 254 K C 0.120 176.677 176.600 -0.072 0.000 1.023 254 K CA -0.377 55.876 56.287 -0.057 0.000 1.103 254 K CB 0.314 32.789 32.500 -0.040 0.000 0.848 254 K HN 0.108 nan 8.250 nan 0.000 0.528 255 L N 2.229 123.396 121.223 -0.094 0.000 2.477 255 L HA 0.033 4.374 4.340 0.000 0.000 0.272 255 L C -0.511 176.239 176.870 -0.200 0.000 1.157 255 L CA 0.254 55.014 54.840 -0.133 0.000 0.889 255 L CB 0.679 42.639 42.059 -0.165 0.000 1.158 255 L HN -0.239 nan 8.230 nan 0.000 0.473 256 V N 5.506 125.305 119.914 -0.191 0.000 2.364 256 V HA 0.420 4.540 4.120 0.000 0.000 0.272 256 V C 0.674 176.510 176.094 -0.431 0.000 1.036 256 V CA -0.144 62.014 62.300 -0.237 0.000 0.880 256 V CB 1.023 32.765 31.823 -0.136 0.000 0.991 256 V HN 0.980 nan 8.190 nan 0.000 0.460 257 T N 2.115 116.279 114.554 -0.649 0.000 2.880 257 T HA 0.944 5.295 4.350 0.000 0.000 0.279 257 T C 0.165 174.466 174.700 -0.665 0.000 0.990 257 T CA -0.163 61.182 62.100 -1.258 0.000 0.938 257 T CB 2.010 69.868 68.868 -1.684 0.000 1.206 257 T HN 1.222 nan 8.240 nan 0.000 0.573 258 G N -0.061 108.433 108.800 -0.511 0.000 2.328 258 G HA2 0.514 4.474 3.960 0.000 0.000 0.295 258 G HA3 0.514 4.474 3.960 0.000 0.000 0.295 258 G C -3.366 171.687 174.900 0.255 0.000 1.413 258 G CA -1.040 44.027 45.100 -0.055 0.000 0.817 258 G HN 0.727 nan 8.290 nan 0.000 0.546 259 P HA 0.308 nan 4.420 nan 0.000 0.271 259 P C 0.364 177.755 177.300 0.153 0.000 1.218 259 P CA 0.071 63.275 63.100 0.174 0.000 0.780 259 P CB 1.198 32.950 31.700 0.087 0.000 0.901 260 S N 1.687 117.438 115.700 0.084 0.000 2.565 260 S HA 0.252 4.723 4.470 0.000 0.000 0.274 260 S C 1.209 175.797 174.600 -0.021 0.000 1.309 260 S CA -0.714 57.482 58.200 -0.007 0.000 1.043 260 S CB 0.552 63.672 63.200 -0.133 0.000 0.939 260 S HN 0.367 nan 8.310 nan 0.000 0.504 261 L N 0.276 121.476 121.223 -0.038 0.000 2.298 261 L HA 0.407 4.747 4.340 0.000 0.000 0.209 261 L C 1.202 178.033 176.870 -0.065 0.000 1.084 261 L CA 0.578 55.394 54.840 -0.040 0.000 0.816 261 L CB -0.039 41.998 42.059 -0.037 0.000 0.967 261 L HN 0.712 nan 8.230 nan 0.000 0.460 262 E N 0.519 120.658 120.200 -0.100 0.000 2.372 262 E HA 0.345 4.696 4.350 0.000 0.000 0.279 262 E C -1.635 174.863 176.600 -0.170 0.000 0.946 262 E CA -0.472 55.860 56.400 -0.114 0.000 0.769 262 E CB 2.880 32.516 29.700 -0.107 0.000 1.230 262 E HN -0.122 nan 8.360 nan 0.000 0.442 263 K N 1.764 122.075 120.400 -0.148 0.000 2.588 263 K HA 0.431 4.751 4.320 0.000 0.000 0.250 263 K C -1.790 174.747 176.600 -0.105 0.000 0.972 263 K CA -0.304 55.871 56.287 -0.188 0.000 0.821 263 K CB 1.114 33.499 32.500 -0.192 0.000 1.249 263 K HN 0.586 nan 8.250 nan 0.000 0.442 264 S N 3.124 118.772 115.700 -0.087 0.000 2.565 264 S HA 0.577 5.047 4.470 0.000 0.000 0.269 264 S C -0.859 173.756 174.600 0.025 0.000 1.153 264 S CA -0.981 57.209 58.200 -0.017 0.000 0.835 264 S CB 0.906 64.107 63.200 0.002 0.000 1.122 264 S HN 0.457 nan 8.310 nan 0.000 0.462 265 I N 1.535 122.131 120.570 0.044 0.000 2.339 265 I HA 0.613 4.783 4.170 0.000 0.000 0.290 265 I C 0.023 176.195 176.117 0.092 0.000 0.994 265 I CA -0.755 60.590 61.300 0.075 0.000 1.191 265 I CB 1.555 39.585 38.000 0.049 0.000 1.343 265 I HN 0.909 nan 8.210 nan 0.000 0.458 266 A N 9.392 132.288 122.820 0.127 0.000 2.267 266 A HA 0.692 5.013 4.320 0.000 0.000 0.315 266 A C -2.501 175.095 177.584 0.020 0.000 1.297 266 A CA -1.547 50.529 52.037 0.065 0.000 0.865 266 A CB 0.359 19.391 19.000 0.054 0.000 1.165 266 A HN 0.391 nan 8.150 nan 0.000 0.513 267 P HA 0.341 nan 4.420 nan 0.000 0.274 267 P C -0.861 176.371 177.300 -0.114 0.000 1.231 267 P CA -0.256 62.831 63.100 -0.020 0.000 0.790 267 P CB 1.016 32.715 31.700 -0.001 0.000 0.951 268 L N 3.111 124.262 121.223 -0.120 0.000 2.325 268 L HA 0.572 4.912 4.340 0.000 0.000 0.279 268 L C 1.027 177.919 176.870 0.035 0.000 1.054 268 L CA 0.098 54.837 54.840 -0.169 0.000 0.804 268 L CB 0.788 42.665 42.059 -0.303 0.000 1.200 268 L HN 0.587 nan 8.230 nan 0.000 0.436 269 R N 0.613 121.137 120.500 0.039 0.000 2.690 269 R HA 0.761 5.101 4.340 0.000 0.000 0.269 269 R C -1.623 174.746 176.300 0.115 0.000 1.037 269 R CA -0.725 55.430 56.100 0.092 0.000 0.877 269 R CB 1.363 31.613 30.300 -0.084 0.000 1.255 269 R HN 0.411 nan 8.270 nan 0.000 0.467 270 S N 1.139 116.928 115.700 0.148 0.000 2.500 270 S HA 0.736 5.206 4.470 0.000 0.000 0.301 270 S C -1.715 172.997 174.600 0.186 0.000 1.092 270 S CA -0.572 57.719 58.200 0.152 0.000 1.030 270 S CB 1.091 64.410 63.200 0.199 0.000 1.031 270 S HN 0.460 nan 8.310 nan 0.000 0.483 271 F N 2.871 122.806 119.950 -0.025 0.000 2.623 271 F HA 0.608 5.136 4.527 0.000 0.000 0.323 271 F C -1.736 174.082 175.800 0.031 0.000 1.158 271 F CA -0.432 57.590 58.000 0.038 0.000 1.030 271 F CB 0.926 39.957 39.000 0.052 0.000 1.280 271 F HN 0.364 nan 8.300 nan 0.000 0.474 272 V N 6.384 126.013 119.914 -0.475 0.000 2.789 272 V HA 0.681 4.801 4.120 0.000 0.000 0.311 272 V C -1.261 174.683 176.094 -0.250 0.000 1.073 272 V CA -0.977 61.131 62.300 -0.320 0.000 0.921 272 V CB 1.863 33.364 31.823 -0.537 0.000 1.009 272 V HN 0.645 nan 8.190 nan 0.000 0.426 273 V N 3.574 123.441 119.914 -0.078 0.000 2.604 273 V HA 0.648 4.768 4.120 0.000 0.000 0.305 273 V C -0.732 175.448 176.094 0.143 0.000 1.043 273 V CA -0.139 62.175 62.300 0.025 0.000 0.888 273 V CB 2.089 33.951 31.823 0.065 0.000 0.995 273 V HN 1.036 nan 8.190 nan 0.000 0.429 274 E N 7.688 128.014 120.200 0.209 0.000 2.256 274 E HA 0.478 4.828 4.350 0.000 0.000 0.268 274 E C -2.688 173.997 176.600 0.141 0.000 0.877 274 E CA -1.683 54.839 56.400 0.203 0.000 0.757 274 E CB 2.902 32.790 29.700 0.313 0.000 1.183 274 E HN 0.516 nan 8.360 nan 0.000 0.418 275 P HA 0.204 nan 4.420 nan 0.000 0.293 275 P C -0.128 177.249 177.300 0.129 0.000 1.304 275 P CA -0.403 62.768 63.100 0.118 0.000 0.767 275 P CB 0.977 32.744 31.700 0.111 0.000 1.247 276 M N -1.026 118.670 119.600 0.160 0.000 2.560 276 M HA 0.140 4.620 4.480 0.000 0.000 0.297 276 M C 0.429 176.897 176.300 0.281 0.000 1.201 276 M CA 0.281 55.714 55.300 0.221 0.000 0.973 276 M CB -0.104 32.638 32.600 0.238 0.000 1.401 276 M HN 0.338 nan 8.290 nan 0.000 0.497 277 Q N -1.174 118.732 119.800 0.176 0.000 2.575 277 Q HA 0.470 4.810 4.340 0.000 0.000 0.290 277 Q C -1.381 174.637 176.000 0.029 0.000 0.963 277 Q CA -1.076 54.744 55.803 0.028 0.000 0.783 277 Q CB 1.843 30.585 28.738 0.008 0.000 1.467 277 Q HN 0.226 nan 8.270 nan 0.000 0.402 278 H N -0.481 118.459 119.070 -0.217 0.000 3.240 278 H HA 0.471 5.027 4.556 0.000 0.000 0.329 278 H C 0.271 175.481 175.328 -0.197 0.000 1.024 278 H CA 1.037 56.996 56.048 -0.149 0.000 1.487 278 H CB 1.156 30.860 29.762 -0.095 0.000 1.909 278 H HN 1.115 nan 8.280 nan 0.000 0.465 279 G N 4.282 112.734 108.800 -0.580 0.000 2.622 279 G HA2 -0.362 3.599 3.960 0.000 0.000 0.307 279 G HA3 -0.362 3.599 3.960 0.000 0.000 0.307 279 G C 0.752 175.449 174.900 -0.339 0.000 1.226 279 G CA 0.401 45.228 45.100 -0.455 0.000 0.997 279 G HN 0.597 nan 8.290 nan 0.000 0.551 280 R N 0.045 120.405 120.500 -0.233 0.000 2.320 280 R HA 0.271 4.611 4.340 0.000 0.000 0.211 280 R C 0.713 176.922 176.300 -0.151 0.000 0.931 280 R CA 0.096 56.162 56.100 -0.056 0.000 1.071 280 R CB -0.676 29.631 30.300 0.012 0.000 1.025 280 R HN 0.437 nan 8.270 nan 0.000 0.495 281 L N 0.449 121.440 121.223 -0.387 0.000 2.295 281 L HA 0.485 4.825 4.340 0.000 0.000 0.285 281 L C -1.162 175.336 176.870 -0.619 0.000 1.035 281 L CA -0.419 54.244 54.840 -0.295 0.000 0.806 281 L CB 0.762 42.750 42.059 -0.118 0.000 1.214 281 L HN -0.173 nan 8.230 nan 0.000 0.426 282 F N 5.318 125.246 119.950 -0.037 0.000 2.518 282 F HA 0.526 5.053 4.527 0.000 0.000 0.323 282 F C -0.439 175.339 175.800 -0.037 0.000 1.129 282 F CA -0.641 57.285 58.000 -0.123 0.000 0.920 282 F CB 1.485 40.206 39.000 -0.465 0.000 1.160 282 F HN 0.242 nan 8.300 nan 0.000 0.440 283 L N 3.376 124.732 121.223 0.222 0.000 2.357 283 L HA 0.863 5.203 4.340 0.000 0.000 0.273 283 L C -0.017 177.006 176.870 0.254 0.000 1.080 283 L CA -0.744 54.207 54.840 0.185 0.000 0.803 283 L CB 1.390 43.540 42.059 0.152 0.000 1.174 283 L HN 0.777 nan 8.230 nan 0.000 0.443 284 A N 1.533 124.436 122.820 0.138 0.000 2.549 284 A HA 0.800 5.121 4.320 0.000 0.000 0.297 284 A C 0.032 177.611 177.584 -0.009 0.000 1.061 284 A CA 0.128 52.243 52.037 0.131 0.000 0.690 284 A CB 1.481 20.573 19.000 0.153 0.000 1.287 284 A HN 1.000 nan 8.150 nan 0.000 0.402 285 G N 1.411 110.166 108.800 -0.076 0.000 2.552 285 G HA2 -0.226 3.734 3.960 0.000 0.000 0.265 285 G HA3 -0.226 3.734 3.960 0.000 0.000 0.265 285 G C 0.345 175.017 174.900 -0.380 0.000 1.234 285 G CA 0.791 45.799 45.100 -0.153 0.000 0.944 285 G HN 0.859 nan 8.290 nan 0.000 0.568 286 D N 0.748 121.053 120.400 -0.158 0.000 2.311 286 D HA 0.115 4.755 4.640 0.000 0.000 0.212 286 D C 2.629 178.900 176.300 -0.048 0.000 0.972 286 D CA 1.981 55.923 54.000 -0.098 0.000 0.887 286 D CB -0.610 40.184 40.800 -0.010 0.000 0.915 286 D HN 0.886 nan 8.370 nan 0.000 0.497 287 A N 0.326 123.107 122.820 -0.065 0.000 1.972 287 A HA 0.032 4.352 4.320 0.000 0.000 0.219 287 A C 2.164 179.761 177.584 0.022 0.000 1.169 287 A CA 1.887 53.914 52.037 -0.016 0.000 0.635 287 A CB -0.205 18.790 19.000 -0.009 0.000 0.810 287 A HN 0.251 nan 8.150 nan 0.000 0.446 288 A N -1.412 121.357 122.820 -0.085 0.000 2.140 288 A HA 0.467 4.788 4.320 0.000 0.000 0.209 288 A C 0.559 178.216 177.584 0.122 0.000 1.181 288 A CA 0.901 52.945 52.037 0.012 0.000 0.824 288 A CB -0.001 19.007 19.000 0.013 0.000 0.879 288 A HN 0.865 nan 8.150 nan 0.000 0.480 289 H N -2.759 116.432 119.070 0.201 0.000 3.068 289 H HA 0.685 5.242 4.556 0.000 0.000 0.342 289 H C -1.487 173.905 175.328 0.106 0.000 1.284 289 H CA -1.220 54.933 56.048 0.175 0.000 1.181 289 H CB 0.376 30.109 29.762 -0.047 0.000 1.898 289 H HN -0.070 nan 8.280 nan 0.000 0.540 290 I N 2.421 123.139 120.570 0.248 0.000 2.545 290 I HA 0.512 4.682 4.170 0.000 0.000 0.292 290 I C -0.219 175.905 176.117 0.012 0.000 1.040 290 I CA -1.018 60.294 61.300 0.021 0.000 1.068 290 I CB 1.879 39.727 38.000 -0.253 0.000 1.251 290 I HN 0.713 nan 8.210 nan 0.000 0.424 291 V N 3.712 123.605 119.914 -0.035 0.000 2.823 291 V HA 0.694 4.814 4.120 0.000 0.000 0.312 291 V C -2.612 173.409 176.094 -0.121 0.000 1.072 291 V CA -2.104 60.170 62.300 -0.044 0.000 0.937 291 V CB 1.752 33.554 31.823 -0.036 0.000 1.013 291 V HN 0.553 nan 8.190 nan 0.000 0.430 292 P HA 0.282 nan 4.420 nan 0.000 0.269 292 P C -2.385 174.688 177.300 -0.379 0.000 1.209 292 P CA -1.399 61.502 63.100 -0.333 0.000 0.776 292 P CB 0.478 31.909 31.700 -0.449 0.000 0.876 293 P HA -0.125 nan 4.420 nan 0.000 0.223 293 P C 1.310 178.451 177.300 -0.265 0.000 1.144 293 P CA 1.446 64.220 63.100 -0.545 0.000 0.783 293 P CB -0.521 30.570 31.700 -1.015 0.000 0.771 294 T N -1.306 113.099 114.554 -0.248 0.000 2.721 294 T HA -0.173 4.177 4.350 0.000 0.000 0.268 294 T C 1.965 176.770 174.700 0.175 0.000 1.038 294 T CA 1.882 64.090 62.100 0.180 0.000 1.145 294 T CB -1.233 67.630 68.868 -0.008 0.000 0.858 294 T HN 0.252 nan 8.240 nan 0.000 0.459 295 G N 0.067 108.870 108.800 0.005 0.000 3.042 295 G HA2 0.403 4.363 3.960 0.000 0.000 0.212 295 G HA3 0.403 4.363 3.960 0.000 0.000 0.212 295 G C 0.743 175.705 174.900 0.104 0.000 1.166 295 G CA 0.224 45.353 45.100 0.049 0.000 0.767 295 G HN 0.877 nan 8.290 nan 0.000 0.546 296 A N -0.094 122.783 122.820 0.094 0.000 2.739 296 A HA -0.137 4.183 4.320 0.000 0.000 0.296 296 A C 1.518 179.104 177.584 0.003 0.000 1.488 296 A CA 1.396 53.467 52.037 0.056 0.000 0.746 296 A CB -1.517 17.522 19.000 0.065 0.000 1.047 296 A HN 0.307 nan 8.150 nan 0.000 0.477 297 K N -1.254 119.154 120.400 0.013 0.000 2.391 297 K HA 0.153 4.473 4.320 0.000 0.000 0.197 297 K C 2.126 178.733 176.600 0.013 0.000 1.087 297 K CA 0.903 57.198 56.287 0.014 0.000 1.012 297 K CB -0.250 32.272 32.500 0.037 0.000 0.925 297 K HN 0.657 nan 8.250 nan 0.000 0.547 298 G N 2.310 111.116 108.800 0.009 0.000 2.514 298 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 298 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 298 G C 1.454 176.388 174.900 0.057 0.000 1.198 298 G CA 0.892 46.011 45.100 0.032 0.000 0.780 298 G HN 0.227 nan 8.290 nan 0.000 0.565 299 L N 1.105 122.354 121.223 0.044 0.000 2.093 299 L HA 0.051 4.391 4.340 0.000 0.000 0.208 299 L C 2.235 179.144 176.870 0.066 0.000 1.085 299 L CA 1.688 56.561 54.840 0.055 0.000 0.755 299 L CB -0.605 41.484 42.059 0.051 0.000 0.904 299 L HN 0.124 nan 8.230 nan 0.000 0.435 300 N N -0.521 118.213 118.700 0.057 0.000 2.309 300 N HA -0.129 4.612 4.740 0.000 0.000 0.182 300 N C 1.867 177.404 175.510 0.044 0.000 1.018 300 N CA 1.356 54.444 53.050 0.064 0.000 0.876 300 N CB -0.127 38.388 38.487 0.047 0.000 0.972 300 N HN 0.413 nan 8.380 nan 0.000 0.434 301 L N 0.523 121.765 121.223 0.032 0.000 2.131 301 L HA 0.029 4.370 4.340 0.000 0.000 0.206 301 L C 2.410 179.332 176.870 0.086 0.000 1.087 301 L CA 0.476 55.317 54.840 0.001 0.000 0.767 301 L CB -0.345 41.690 42.059 -0.041 0.000 0.917 301 L HN 0.065 nan 8.230 nan 0.000 0.441 302 A N 0.262 123.161 122.820 0.132 0.000 1.902 302 A HA -0.205 4.115 4.320 0.000 0.000 0.217 302 A C 2.521 180.158 177.584 0.088 0.000 1.181 302 A CA 1.755 53.861 52.037 0.115 0.000 0.623 302 A CB -0.634 18.415 19.000 0.081 0.000 0.818 302 A HN 0.402 nan 8.150 nan 0.000 0.443 303 A N 0.443 123.313 122.820 0.083 0.000 1.883 303 A HA -0.144 4.176 4.320 0.000 0.000 0.217 303 A C 2.530 180.164 177.584 0.083 0.000 1.186 303 A CA 2.614 54.717 52.037 0.111 0.000 0.624 303 A CB -1.091 18.005 19.000 0.160 0.000 0.822 303 A HN 0.983 nan 8.150 nan 0.000 0.444 304 S N 0.021 115.667 115.700 -0.091 0.000 2.402 304 S HA -0.160 4.310 4.470 0.000 0.000 0.229 304 S C 1.426 175.929 174.600 -0.162 0.000 1.021 304 S CA 1.330 59.274 58.200 -0.427 0.000 0.974 304 S CB -0.505 62.154 63.200 -0.901 0.000 0.800 304 S HN 0.504 nan 8.310 nan 0.000 0.484 305 D N 1.756 122.140 120.400 -0.027 0.000 2.097 305 D HA -0.035 4.605 4.640 0.000 0.000 0.195 305 D C 2.139 178.554 176.300 0.191 0.000 0.989 305 D CA 1.024 55.083 54.000 0.098 0.000 0.827 305 D CB -0.669 40.244 40.800 0.189 0.000 0.966 305 D HN 0.290 nan 8.370 nan 0.000 0.456 306 V N 0.503 120.504 119.914 0.146 0.000 2.343 306 V HA -0.225 3.895 4.120 0.000 0.000 0.247 306 V C 2.571 178.777 176.094 0.186 0.000 1.051 306 V CA 1.908 64.295 62.300 0.145 0.000 1.036 306 V CB -0.529 31.355 31.823 0.102 0.000 0.654 306 V HN 0.201 nan 8.190 nan 0.000 0.451 307 S N -0.651 115.164 115.700 0.192 0.000 2.368 307 S HA -0.219 4.251 4.470 0.000 0.000 0.225 307 S C 2.065 176.804 174.600 0.232 0.000 1.030 307 S CA 2.364 60.729 58.200 0.276 0.000 0.999 307 S CB -0.350 63.059 63.200 0.348 0.000 0.844 307 S HN 0.717 nan 8.310 nan 0.000 0.459 308 T N 2.505 117.151 114.554 0.155 0.000 2.737 308 T HA -0.016 4.335 4.350 0.000 0.000 0.265 308 T C 1.696 176.486 174.700 0.150 0.000 1.038 308 T CA 1.312 63.490 62.100 0.130 0.000 1.144 308 T CB -0.496 68.423 68.868 0.085 0.000 0.866 308 T HN 0.297 nan 8.240 nan 0.000 0.434 309 L N 0.732 122.077 121.223 0.203 0.000 2.046 309 L HA -0.035 4.305 4.340 0.000 0.000 0.208 309 L C 2.188 179.023 176.870 -0.058 0.000 1.077 309 L CA 1.675 56.494 54.840 -0.034 0.000 0.747 309 L CB -1.045 40.925 42.059 -0.148 0.000 0.896 309 L HN 0.343 nan 8.230 nan 0.000 0.432 310 Y N 0.623 120.895 120.300 -0.047 0.000 2.097 310 Y HA -0.265 4.285 4.550 0.000 0.000 0.282 310 Y C 2.651 178.535 175.900 -0.027 0.000 1.152 310 Y CA 2.062 60.144 58.100 -0.030 0.000 1.136 310 Y CB -0.480 37.988 38.460 0.013 0.000 0.975 310 Y HN 0.147 nan 8.280 nan 0.000 0.498 311 R N -0.001 120.296 120.500 -0.337 0.000 2.120 311 R HA -0.120 4.220 4.340 0.000 0.000 0.234 311 R C 2.327 178.470 176.300 -0.262 0.000 1.123 311 R CA 1.723 57.579 56.100 -0.407 0.000 0.975 311 R CB -0.421 29.770 30.300 -0.181 0.000 0.866 311 R HN 0.410 nan 8.270 nan 0.000 0.446 312 L N 0.196 121.304 121.223 -0.191 0.000 2.156 312 L HA -0.107 4.233 4.340 0.000 0.000 0.208 312 L C 2.125 178.840 176.870 -0.258 0.000 1.095 312 L CA 0.835 55.557 54.840 -0.197 0.000 0.770 312 L CB -0.220 41.724 42.059 -0.192 0.000 0.914 312 L HN 0.191 nan 8.230 nan 0.000 0.439 313 L N -0.745 120.315 121.223 -0.272 0.000 2.156 313 L HA -0.184 4.156 4.340 0.000 0.000 0.208 313 L C 2.442 179.289 176.870 -0.039 0.000 1.095 313 L CA 0.817 55.533 54.840 -0.206 0.000 0.770 313 L CB -0.248 41.752 42.059 -0.098 0.000 0.914 313 L HN 0.268 nan 8.230 nan 0.000 0.439 314 L N -0.412 120.735 121.223 -0.127 0.000 2.017 314 L HA -0.211 4.129 4.340 0.000 0.000 0.208 314 L C 2.778 179.614 176.870 -0.056 0.000 1.073 314 L CA 1.263 56.047 54.840 -0.093 0.000 0.745 314 L CB -0.297 41.600 42.059 -0.270 0.000 0.894 314 L HN 0.219 nan 8.230 nan 0.000 0.432 315 K N -0.228 120.108 120.400 -0.107 0.000 2.032 315 K HA -0.183 4.137 4.320 0.000 0.000 0.209 315 K C 2.061 178.618 176.600 -0.072 0.000 1.048 315 K CA 1.556 57.794 56.287 -0.081 0.000 0.927 315 K CB -0.381 32.063 32.500 -0.093 0.000 0.712 315 K HN 0.331 nan 8.250 nan 0.000 0.441 316 A N 0.348 123.093 122.820 -0.125 0.000 1.873 316 A HA -0.162 4.158 4.320 0.000 0.000 0.215 316 A C 2.065 179.556 177.584 -0.155 0.000 1.186 316 A CA 1.319 53.250 52.037 -0.176 0.000 0.616 316 A CB -0.629 18.179 19.000 -0.321 0.000 0.823 316 A HN 0.233 nan 8.150 nan 0.000 0.442 317 Y N -0.933 119.368 120.300 0.000 0.000 2.176 317 Y HA 0.011 4.561 4.550 0.000 0.000 0.291 317 Y C 2.634 178.539 175.900 0.008 0.000 1.122 317 Y CA 1.620 59.736 58.100 0.027 0.000 1.128 317 Y CB -0.363 38.117 38.460 0.033 0.000 1.005 317 Y HN 0.254 nan 8.280 nan 0.000 0.509 318 R N 0.406 120.996 120.500 0.151 0.000 2.073 318 R HA -0.080 4.260 4.340 0.000 0.000 0.229 318 R C 1.137 177.461 176.300 0.041 0.000 1.120 318 R CA 1.686 57.832 56.100 0.077 0.000 0.967 318 R CB -0.012 30.312 30.300 0.040 0.000 0.862 318 R HN 0.348 nan 8.270 nan 0.000 0.436 319 E N -1.346 118.865 120.200 0.017 0.000 2.501 319 E HA 0.153 4.503 4.350 0.000 0.000 0.201 319 E C 0.219 176.819 176.600 -0.001 0.000 1.016 319 E CA 0.311 56.713 56.400 0.003 0.000 0.920 319 E CB 1.249 30.942 29.700 -0.011 0.000 1.023 319 E HN 0.557 nan 8.360 nan 0.000 0.474 320 G N 2.692 111.492 108.800 -0.001 0.000 2.225 320 G HA2 -0.356 3.604 3.960 0.000 0.000 0.267 320 G HA3 -0.356 3.604 3.960 0.000 0.000 0.267 320 G C 0.291 175.178 174.900 -0.021 0.000 1.024 320 G CA 0.189 45.284 45.100 -0.009 0.000 0.784 320 G HN 0.220 nan 8.290 nan 0.000 0.507 321 R N 0.142 120.621 120.500 -0.035 0.000 3.752 321 R HA 0.380 4.720 4.340 0.000 0.000 0.291 321 R C 1.953 178.222 176.300 -0.052 0.000 1.433 321 R CA 0.149 56.227 56.100 -0.036 0.000 1.518 321 R CB 0.297 30.577 30.300 -0.033 0.000 1.413 321 R HN 0.243 nan 8.270 nan 0.000 0.676 322 G N 1.114 109.887 108.800 -0.046 0.000 2.470 322 G HA2 -0.259 3.701 3.960 0.000 0.000 0.220 322 G HA3 -0.259 3.701 3.960 0.000 0.000 0.220 322 G C 0.961 175.855 174.900 -0.010 0.000 1.121 322 G CA 0.401 45.477 45.100 -0.041 0.000 0.766 322 G HN 0.384 nan 8.290 nan 0.000 0.553 323 E N 0.713 120.912 120.200 -0.000 0.000 2.265 323 E HA -0.045 4.305 4.350 0.000 0.000 0.196 323 E C 2.207 178.815 176.600 0.014 0.000 0.996 323 E CA 0.299 56.709 56.400 0.017 0.000 0.832 323 E CB -0.408 29.300 29.700 0.013 0.000 0.756 323 E HN 0.440 nan 8.360 nan 0.000 0.491 324 L N 0.214 121.430 121.223 -0.012 0.000 2.265 324 L HA -0.123 4.217 4.340 0.000 0.000 0.215 324 L C 2.027 178.894 176.870 -0.006 0.000 1.117 324 L CA 0.666 55.498 54.840 -0.014 0.000 0.782 324 L CB -0.364 41.671 42.059 -0.039 0.000 0.914 324 L HN 0.185 nan 8.230 nan 0.000 0.441 325 L N -0.478 120.729 121.223 -0.026 0.000 2.265 325 L HA -0.187 4.153 4.340 0.000 0.000 0.215 325 L C 2.332 179.310 176.870 0.179 0.000 1.117 325 L CA 0.959 55.787 54.840 -0.019 0.000 0.782 325 L CB -0.383 41.603 42.059 -0.123 0.000 0.914 325 L HN 0.285 nan 8.230 nan 0.000 0.441 326 E N -0.061 120.226 120.200 0.145 0.000 2.265 326 E HA -0.176 4.174 4.350 0.000 0.000 0.196 326 E C 1.924 178.615 176.600 0.152 0.000 0.996 326 E CA 0.608 57.102 56.400 0.156 0.000 0.832 326 E CB 0.064 29.821 29.700 0.095 0.000 0.756 326 E HN 0.483 nan 8.360 nan 0.000 0.491 327 R N -0.412 120.162 120.500 0.123 0.000 2.313 327 R HA -0.037 4.303 4.340 0.000 0.000 0.199 327 R C 1.684 178.055 176.300 0.117 0.000 0.958 327 R CA 0.073 56.228 56.100 0.092 0.000 1.047 327 R CB -0.113 30.217 30.300 0.050 0.000 0.955 327 R HN 0.223 nan 8.270 nan 0.000 0.481 328 Y N 1.946 122.283 120.300 0.062 0.000 2.014 328 Y HA -0.363 4.187 4.550 0.000 0.000 0.272 328 Y C 2.246 178.193 175.900 0.078 0.000 1.164 328 Y CA 2.071 60.211 58.100 0.067 0.000 1.114 328 Y CB -0.430 38.120 38.460 0.150 0.000 0.961 328 Y HN -0.081 nan 8.280 nan 0.000 0.489 329 S N 0.409 116.106 115.700 -0.006 0.000 2.370 329 S HA -0.232 4.238 4.470 0.000 0.000 0.226 329 S C 2.278 176.816 174.600 -0.104 0.000 1.033 329 S CA 1.165 59.301 58.200 -0.107 0.000 1.011 329 S CB -1.002 62.240 63.200 0.070 0.000 0.852 329 S HN 0.670 nan 8.310 nan 0.000 0.457 330 A N 1.571 124.370 122.820 -0.035 0.000 1.883 330 A HA -0.082 4.238 4.320 0.000 0.000 0.217 330 A C 2.101 179.650 177.584 -0.058 0.000 1.186 330 A CA 1.377 53.399 52.037 -0.025 0.000 0.624 330 A CB -0.781 18.220 19.000 0.001 0.000 0.822 330 A HN 0.478 nan 8.150 nan 0.000 0.444 331 I N -0.597 119.923 120.570 -0.083 0.000 2.142 331 I HA -0.340 3.830 4.170 0.000 0.000 0.240 331 I C 2.601 178.629 176.117 -0.149 0.000 1.078 331 I CA 1.393 62.636 61.300 -0.095 0.000 1.343 331 I CB -0.595 37.357 38.000 -0.080 0.000 1.046 331 I HN 0.391 nan 8.210 nan 0.000 0.405 332 C N 0.688 119.836 119.300 -0.254 0.000 2.432 332 C HA -0.140 4.320 4.460 0.000 0.000 0.277 332 C C 2.750 177.617 174.990 -0.205 0.000 1.249 332 C CA 0.548 59.398 59.018 -0.280 0.000 1.725 332 C CB -1.051 26.420 27.740 -0.449 0.000 2.028 332 C HN 0.455 nan 8.230 nan 0.000 0.477 333 L N 0.232 121.365 121.223 -0.150 0.000 2.127 333 L HA -0.178 4.162 4.340 0.000 0.000 0.211 333 L C 2.884 179.759 176.870 0.008 0.000 1.089 333 L CA 1.391 56.186 54.840 -0.076 0.000 0.757 333 L CB -0.589 41.490 42.059 0.033 0.000 0.899 333 L HN 0.383 nan 8.230 nan 0.000 0.434 334 R N -0.432 120.061 120.500 -0.012 0.000 2.073 334 R HA -0.172 4.168 4.340 0.000 0.000 0.234 334 R C 2.429 178.722 176.300 -0.011 0.000 1.134 334 R CA 1.419 57.527 56.100 0.013 0.000 0.952 334 R CB -0.264 30.027 30.300 -0.014 0.000 0.850 334 R HN 0.282 nan 8.270 nan 0.000 0.433 335 R N 0.769 121.220 120.500 -0.081 0.000 2.090 335 R HA -0.033 4.307 4.340 0.000 0.000 0.228 335 R C 2.217 178.429 176.300 -0.148 0.000 1.110 335 R CA 1.020 57.056 56.100 -0.108 0.000 0.973 335 R CB -0.124 30.079 30.300 -0.162 0.000 0.869 335 R HN 0.139 nan 8.270 nan 0.000 0.440 336 I N -0.640 119.783 120.570 -0.244 0.000 2.163 336 I HA -0.310 3.860 4.170 0.000 0.000 0.243 336 I C 1.795 177.690 176.117 -0.370 0.000 1.085 336 I CA 1.575 62.623 61.300 -0.420 0.000 1.347 336 I CB -0.303 37.327 38.000 -0.616 0.000 1.044 336 I HN 0.324 nan 8.210 nan 0.000 0.408 337 W N 1.304 122.505 121.300 -0.164 0.000 2.363 337 W HA -0.168 4.492 4.660 0.000 0.000 0.296 337 W C 2.601 179.077 176.519 -0.072 0.000 1.212 337 W CA 0.897 58.158 57.345 -0.140 0.000 1.260 337 W CB -0.105 29.252 29.460 -0.172 0.000 1.131 337 W HN -0.033 nan 8.180 nan 0.000 0.530 338 K N -0.301 120.185 120.400 0.143 0.000 2.097 338 K HA -0.079 4.241 4.320 0.000 0.000 0.205 338 K C 2.210 178.886 176.600 0.127 0.000 1.050 338 K CA 1.253 57.610 56.287 0.117 0.000 0.938 338 K CB -0.459 32.074 32.500 0.055 0.000 0.718 338 K HN 0.100 nan 8.250 nan 0.000 0.442 339 A N 1.673 124.526 122.820 0.054 0.000 1.930 339 A HA -0.146 4.174 4.320 0.000 0.000 0.217 339 A C 1.911 179.575 177.584 0.133 0.000 1.175 339 A CA 1.185 53.274 52.037 0.086 0.000 0.627 339 A CB -0.175 18.813 19.000 -0.021 0.000 0.815 339 A HN 0.156 nan 8.150 nan 0.000 0.443 340 E N -0.270 119.958 120.200 0.047 0.000 2.077 340 E HA -0.204 4.146 4.350 0.000 0.000 0.193 340 E C 2.207 178.978 176.600 0.285 0.000 0.989 340 E CA 1.028 57.476 56.400 0.080 0.000 0.800 340 E CB -0.340 29.302 29.700 -0.096 0.000 0.746 340 E HN 0.630 nan 8.360 nan 0.000 0.452 341 R N 0.059 120.758 120.500 0.332 0.000 2.081 341 R HA -0.151 4.189 4.340 0.000 0.000 0.235 341 R C 2.325 178.979 176.300 0.591 0.000 1.131 341 R CA 1.152 57.524 56.100 0.454 0.000 0.960 341 R CB -0.385 30.110 30.300 0.325 0.000 0.856 341 R HN 0.126 nan 8.270 nan 0.000 0.436 342 F N 1.313 121.431 119.950 0.280 0.000 2.146 342 F HA -0.108 4.419 4.527 0.000 0.000 0.298 342 F C 2.213 178.169 175.800 0.260 0.000 1.096 342 F CA 1.757 59.907 58.000 0.249 0.000 1.275 342 F CB -0.371 38.708 39.000 0.132 0.000 1.008 342 F HN -0.044 nan 8.300 nan 0.000 0.480 343 S N -0.386 115.374 115.700 0.100 0.000 2.399 343 S HA -0.231 4.239 4.470 0.000 0.000 0.231 343 S C 1.580 176.156 174.600 -0.040 0.000 1.022 343 S CA 1.224 59.381 58.200 -0.072 0.000 0.983 343 S CB -0.959 62.250 63.200 0.015 0.000 0.803 343 S HN 0.749 nan 8.310 nan 0.000 0.480 344 W N 1.077 122.389 121.300 0.019 0.000 2.381 344 W HA -0.079 4.581 4.660 0.000 0.000 0.301 344 W C 1.930 178.482 176.519 0.054 0.000 1.205 344 W CA 0.812 58.210 57.345 0.089 0.000 1.285 344 W CB -0.695 28.877 29.460 0.187 0.000 1.133 344 W HN 0.361 nan 8.180 nan 0.000 0.521 345 W N 1.127 122.122 121.300 -0.509 0.000 2.354 345 W HA -0.246 4.414 4.660 0.000 0.000 0.315 345 W C 2.366 178.523 176.519 -0.603 0.000 1.206 345 W CA 2.828 59.696 57.345 -0.795 0.000 1.290 345 W CB -0.763 28.478 29.460 -0.365 0.000 1.152 345 W HN -0.209 nan 8.180 nan 0.000 0.489 346 M N 0.142 119.413 119.600 -0.547 0.000 2.106 346 M HA -0.215 4.265 4.480 0.000 0.000 0.259 346 M C 1.833 177.816 176.300 -0.529 0.000 1.068 346 M CA 2.336 57.244 55.300 -0.653 0.000 1.100 346 M CB -1.849 30.402 32.600 -0.581 0.000 1.351 346 M HN 0.005 nan 8.290 nan 0.000 0.404 347 T N 0.661 114.963 114.554 -0.421 0.000 2.746 347 T HA -0.098 4.252 4.350 0.000 0.000 0.267 347 T C 1.931 176.556 174.700 -0.126 0.000 1.039 347 T CA 2.011 63.940 62.100 -0.285 0.000 1.142 347 T CB -0.328 68.225 68.868 -0.526 0.000 0.866 347 T HN 0.608 nan 8.240 nan 0.000 0.444 348 S N 1.680 117.176 115.700 -0.341 0.000 2.428 348 S HA -0.060 4.410 4.470 0.000 0.000 0.230 348 S C 2.207 176.654 174.600 -0.256 0.000 1.014 348 S CA 1.006 59.089 58.200 -0.196 0.000 0.957 348 S CB -0.670 62.202 63.200 -0.547 0.000 0.784 348 S HN 0.482 nan 8.310 nan 0.000 0.499 349 V N -1.305 118.260 119.914 -0.582 0.000 3.354 349 V HA 0.373 4.493 4.120 0.000 0.000 0.258 349 V C 1.912 177.812 176.094 -0.323 0.000 1.159 349 V CA 0.580 62.556 62.300 -0.540 0.000 1.125 349 V CB -0.767 30.502 31.823 -0.923 0.000 0.774 349 V HN 0.463 nan 8.190 nan 0.000 0.464 350 L N -0.728 120.338 121.223 -0.261 0.000 2.513 350 L HA 0.376 4.716 4.340 0.000 0.000 0.222 350 L C 0.838 177.584 176.870 -0.206 0.000 1.096 350 L CA 0.163 54.900 54.840 -0.171 0.000 0.857 350 L CB -0.146 41.815 42.059 -0.164 0.000 1.026 350 L HN 0.396 nan 8.230 nan 0.000 0.469 351 H N -0.743 118.211 119.070 -0.195 0.000 2.544 351 H HA 0.380 4.936 4.556 0.000 0.000 0.342 351 H C -0.198 175.000 175.328 -0.216 0.000 1.185 351 H CA -0.680 55.147 56.048 -0.369 0.000 1.264 351 H CB 1.011 30.223 29.762 -0.917 0.000 1.607 351 H HN -0.152 nan 8.280 nan 0.000 0.550 352 R N 2.193 122.578 120.500 -0.191 0.000 2.207 352 R HA 0.242 4.582 4.340 0.000 0.000 0.334 352 R C -1.356 174.906 176.300 -0.063 0.000 1.013 352 R CA -0.426 55.657 56.100 -0.028 0.000 0.858 352 R CB 0.100 30.387 30.300 -0.022 0.000 1.094 352 R HN 0.372 nan 8.270 nan 0.000 0.457 353 F N 5.538 125.586 119.950 0.164 0.000 2.399 353 F HA 0.425 4.952 4.527 0.000 0.000 0.334 353 F C -1.359 174.556 175.800 0.191 0.000 1.097 353 F CA -2.137 56.026 58.000 0.272 0.000 1.076 353 F CB 1.253 40.398 39.000 0.240 0.000 1.162 353 F HN 0.457 nan 8.300 nan 0.000 0.495 354 P HA 0.099 nan 4.420 nan 0.000 0.277 354 P C -0.974 176.454 177.300 0.214 0.000 1.240 354 P CA -0.183 63.056 63.100 0.232 0.000 0.798 354 P CB 0.754 32.572 31.700 0.196 0.000 0.979 355 D N -1.521 118.972 120.400 0.155 0.000 2.812 355 D HA -0.134 4.506 4.640 0.000 0.000 0.237 355 D C -0.269 176.111 176.300 0.133 0.000 1.162 355 D CA 1.160 55.236 54.000 0.126 0.000 0.740 355 D CB -1.868 38.997 40.800 0.109 0.000 1.000 355 D HN 0.383 nan 8.370 nan 0.000 0.416 356 T N 0.688 115.323 114.554 0.135 0.000 2.812 356 T HA 0.342 4.692 4.350 0.000 0.000 0.282 356 T C -0.165 174.596 174.700 0.102 0.000 0.990 356 T CA -0.919 61.255 62.100 0.123 0.000 0.960 356 T CB 1.198 70.158 68.868 0.154 0.000 0.948 356 T HN 0.198 nan 8.240 nan 0.000 0.438 357 D N 3.715 124.175 120.400 0.101 0.000 2.371 357 D HA 0.283 4.923 4.640 0.000 0.000 0.242 357 D C 1.523 177.890 176.300 0.112 0.000 1.218 357 D CA -0.212 53.851 54.000 0.105 0.000 0.945 357 D CB 0.594 41.461 40.800 0.113 0.000 1.137 357 D HN 0.503 nan 8.370 nan 0.000 0.464 358 A N 0.499 123.387 122.820 0.112 0.000 1.908 358 A HA -0.178 4.142 4.320 0.000 0.000 0.218 358 A C 1.997 179.657 177.584 0.127 0.000 1.181 358 A CA 1.415 53.515 52.037 0.104 0.000 0.627 358 A CB -1.104 17.954 19.000 0.097 0.000 0.818 358 A HN 0.603 nan 8.150 nan 0.000 0.445 359 F N 1.452 121.418 119.950 0.028 0.000 2.095 359 F HA -0.179 4.348 4.527 0.000 0.000 0.298 359 F C 2.568 178.384 175.800 0.027 0.000 1.104 359 F CA 2.008 60.024 58.000 0.027 0.000 1.232 359 F CB -0.352 38.663 39.000 0.023 0.000 0.987 359 F HN 0.207 nan 8.300 nan 0.000 0.475 360 S N 0.013 115.766 115.700 0.088 0.000 2.382 360 S HA -0.239 4.231 4.470 0.000 0.000 0.228 360 S C 1.834 176.391 174.600 -0.072 0.000 1.027 360 S CA 1.423 59.611 58.200 -0.020 0.000 0.991 360 S CB -0.461 62.774 63.200 0.059 0.000 0.823 360 S HN 0.525 nan 8.310 nan 0.000 0.469 361 Q N 0.603 120.392 119.800 -0.018 0.000 2.061 361 Q HA -0.051 4.289 4.340 0.000 0.000 0.204 361 Q C 2.473 178.442 176.000 -0.053 0.000 0.984 361 Q CA 1.002 56.799 55.803 -0.009 0.000 0.846 361 Q CB -0.124 28.628 28.738 0.023 0.000 0.902 361 Q HN 0.231 nan 8.270 nan 0.000 0.421 362 R N 0.362 120.807 120.500 -0.091 0.000 2.091 362 R HA -0.107 4.233 4.340 0.000 0.000 0.238 362 R C 2.141 178.337 176.300 -0.173 0.000 1.136 362 R CA 1.008 57.038 56.100 -0.118 0.000 0.959 362 R CB -0.472 29.746 30.300 -0.137 0.000 0.856 362 R HN 0.327 nan 8.270 nan 0.000 0.437 363 I N 1.000 121.391 120.570 -0.299 0.000 2.315 363 I HA -0.250 3.920 4.170 0.000 0.000 0.248 363 I C 2.539 178.584 176.117 -0.120 0.000 1.117 363 I CA 1.130 62.272 61.300 -0.264 0.000 1.404 363 I CB -1.003 36.781 38.000 -0.360 0.000 1.071 363 I HN 0.295 nan 8.210 nan 0.000 0.419 364 Q N 0.708 120.441 119.800 -0.111 0.000 2.084 364 Q HA -0.274 4.067 4.340 0.000 0.000 0.202 364 Q C 2.270 178.218 176.000 -0.087 0.000 0.978 364 Q CA 1.869 57.613 55.803 -0.098 0.000 0.844 364 Q CB -0.067 28.624 28.738 -0.077 0.000 0.898 364 Q HN 0.537 nan 8.270 nan 0.000 0.426 365 Q N -0.624 119.147 119.800 -0.048 0.000 2.084 365 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 365 Q C 1.712 177.715 176.000 0.005 0.000 0.978 365 Q CA 1.902 57.703 55.803 -0.003 0.000 0.844 365 Q CB 0.054 28.832 28.738 0.066 0.000 0.898 365 Q HN 0.395 nan 8.270 nan 0.000 0.426 366 T N 1.255 115.818 114.554 0.014 0.000 2.821 366 T HA -0.114 4.236 4.350 0.000 0.000 0.267 366 T C 1.479 176.255 174.700 0.126 0.000 1.046 366 T CA 1.096 63.232 62.100 0.060 0.000 1.139 366 T CB -0.118 68.761 68.868 0.019 0.000 0.871 366 T HN 0.313 nan 8.240 nan 0.000 0.454 367 E N 1.090 121.364 120.200 0.124 0.000 2.058 367 E HA -0.074 4.276 4.350 0.000 0.000 0.194 367 E C 2.304 179.100 176.600 0.326 0.000 0.997 367 E CA 0.920 57.511 56.400 0.318 0.000 0.801 367 E CB -0.380 29.443 29.700 0.206 0.000 0.746 367 E HN 0.468 nan 8.360 nan 0.000 0.450 368 L N 0.603 121.813 121.223 -0.022 0.000 2.005 368 L HA -0.188 4.152 4.340 0.000 0.000 0.207 368 L C 2.475 179.246 176.870 -0.165 0.000 1.072 368 L CA 1.256 55.923 54.840 -0.288 0.000 0.744 368 L CB -0.429 41.034 42.059 -0.993 0.000 0.895 368 L HN 0.106 nan 8.230 nan 0.000 0.433 369 E N -0.811 119.364 120.200 -0.041 0.000 2.085 369 E HA -0.292 4.058 4.350 0.000 0.000 0.194 369 E C 1.970 178.666 176.600 0.159 0.000 0.994 369 E CA 1.817 58.326 56.400 0.181 0.000 0.801 369 E CB -0.204 29.632 29.700 0.226 0.000 0.743 369 E HN 0.413 nan 8.360 nan 0.000 0.453 370 Y N 0.014 120.355 120.300 0.068 0.000 2.109 370 Y HA -0.262 4.288 4.550 0.000 0.000 0.285 370 Y C 1.843 177.721 175.900 -0.037 0.000 1.131 370 Y CA 1.589 59.681 58.100 -0.013 0.000 1.121 370 Y CB -0.659 37.743 38.460 -0.097 0.000 0.987 370 Y HN 0.034 nan 8.280 nan 0.000 0.495 371 Y N 0.134 120.324 120.300 -0.182 0.000 2.274 371 Y HA -0.205 4.345 4.550 0.000 0.000 0.290 371 Y C 2.252 178.049 175.900 -0.173 0.000 1.145 371 Y CA 1.670 59.618 58.100 -0.252 0.000 1.203 371 Y CB -0.374 38.126 38.460 0.066 0.000 0.984 371 Y HN 0.148 nan 8.280 nan 0.000 0.533 372 L N -1.669 119.596 121.223 0.070 0.000 2.509 372 L HA 0.082 4.422 4.340 0.000 0.000 0.222 372 L C 2.155 179.041 176.870 0.026 0.000 1.123 372 L CA 0.758 55.642 54.840 0.073 0.000 0.856 372 L CB -0.280 41.865 42.059 0.144 0.000 0.985 372 L HN 0.223 nan 8.230 nan 0.000 0.456 373 G N -1.475 107.300 108.800 -0.042 0.000 3.044 373 G HA2 -0.006 3.955 3.960 0.000 0.000 0.223 373 G HA3 -0.006 3.955 3.960 0.000 0.000 0.223 373 G C 0.441 175.273 174.900 -0.113 0.000 1.123 373 G CA 0.084 45.162 45.100 -0.037 0.000 0.765 373 G HN 0.176 nan 8.290 nan 0.000 0.546 374 S N -0.158 115.386 115.700 -0.260 0.000 2.475 374 S HA 0.358 4.829 4.470 0.000 0.000 0.298 374 S C 0.974 175.467 174.600 -0.178 0.000 1.119 374 S CA -0.353 57.686 58.200 -0.268 0.000 1.085 374 S CB 2.115 64.977 63.200 -0.563 0.000 1.028 374 S HN 0.115 nan 8.310 nan 0.000 0.489 375 E N 4.285 124.427 120.200 -0.097 0.000 2.110 375 E HA -0.050 4.300 4.350 0.000 0.000 0.193 375 E C 1.871 178.434 176.600 -0.061 0.000 0.988 375 E CA 1.992 58.357 56.400 -0.058 0.000 0.804 375 E CB -0.395 29.286 29.700 -0.032 0.000 0.745 375 E HN 0.768 nan 8.360 nan 0.000 0.458 376 A N -0.107 122.669 122.820 -0.073 0.000 1.968 376 A HA 0.069 4.389 4.320 0.000 0.000 0.217 376 A C 2.395 179.934 177.584 -0.076 0.000 1.169 376 A CA 1.386 53.393 52.037 -0.051 0.000 0.638 376 A CB -1.031 17.956 19.000 -0.020 0.000 0.812 376 A HN 0.401 nan 8.150 nan 0.000 0.446 377 G N 0.008 108.682 108.800 -0.211 0.000 2.402 377 G HA2 -0.148 3.812 3.960 0.000 0.000 0.216 377 G HA3 -0.148 3.812 3.960 0.000 0.000 0.216 377 G C 1.540 176.452 174.900 0.021 0.000 1.162 377 G CA 1.000 45.965 45.100 -0.226 0.000 0.777 377 G HN 0.415 nan 8.290 nan 0.000 0.539 378 L N 0.733 121.937 121.223 -0.033 0.000 2.046 378 L HA -0.064 4.276 4.340 0.000 0.000 0.208 378 L C 3.383 180.262 176.870 0.016 0.000 1.077 378 L CA 1.011 55.859 54.840 0.015 0.000 0.747 378 L CB -0.334 41.723 42.059 -0.003 0.000 0.896 378 L HN 0.305 nan 8.230 nan 0.000 0.432 379 A N -0.029 122.790 122.820 -0.002 0.000 1.972 379 A HA -0.206 4.114 4.320 0.000 0.000 0.219 379 A C 2.428 180.004 177.584 -0.013 0.000 1.169 379 A CA 2.089 54.123 52.037 -0.005 0.000 0.635 379 A CB -0.875 18.120 19.000 -0.009 0.000 0.810 379 A HN 0.546 nan 8.150 nan 0.000 0.446 380 T N -1.677 112.875 114.554 -0.004 0.000 2.857 380 T HA -0.032 4.318 4.350 0.000 0.000 0.266 380 T C 1.813 176.456 174.700 -0.095 0.000 1.048 380 T CA 1.339 63.415 62.100 -0.041 0.000 1.139 380 T CB -0.522 68.344 68.868 -0.003 0.000 0.874 380 T HN 0.343 nan 8.240 nan 0.000 0.455 381 I N 1.995 122.546 120.570 -0.032 0.000 2.163 381 I HA -0.034 4.136 4.170 0.000 0.000 0.240 381 I C 3.259 179.389 176.117 0.022 0.000 1.081 381 I CA 1.157 62.495 61.300 0.063 0.000 1.353 381 I CB -0.692 37.398 38.000 0.150 0.000 1.054 381 I HN 0.323 nan 8.210 nan 0.000 0.407 382 A N 1.407 124.242 122.820 0.024 0.000 1.865 382 A HA -0.280 4.040 4.320 0.000 0.000 0.217 382 A C 2.250 179.836 177.584 0.003 0.000 1.191 382 A CA 2.243 54.304 52.037 0.040 0.000 0.623 382 A CB -0.947 18.071 19.000 0.030 0.000 0.826 382 A HN 0.660 nan 8.150 nan 0.000 0.444 383 E N -0.742 119.426 120.200 -0.052 0.000 2.153 383 E HA -0.194 4.156 4.350 0.000 0.000 0.194 383 E C 1.622 178.127 176.600 -0.159 0.000 0.988 383 E CA 1.256 57.611 56.400 -0.074 0.000 0.811 383 E CB -0.383 29.278 29.700 -0.065 0.000 0.746 383 E HN 0.588 nan 8.360 nan 0.000 0.466 384 N N -0.247 118.258 118.700 -0.325 0.000 2.250 384 N HA -0.108 4.632 4.740 0.000 0.000 0.181 384 N C 1.567 176.683 175.510 -0.658 0.000 1.017 384 N CA 0.885 53.543 53.050 -0.653 0.000 0.866 384 N CB -0.208 37.503 38.487 -1.294 0.000 0.985 384 N HN 0.234 nan 8.380 nan 0.000 0.429 385 Y N 2.299 122.280 120.300 -0.533 0.000 2.145 385 Y HA -0.195 4.355 4.550 0.000 0.000 0.286 385 Y C 2.437 178.326 175.900 -0.019 0.000 1.145 385 Y CA 1.438 59.466 58.100 -0.120 0.000 1.148 385 Y CB -0.329 38.177 38.460 0.078 0.000 0.981 385 Y HN -0.103 nan 8.280 nan 0.000 0.507 386 V N -1.860 118.113 119.914 0.098 0.000 2.626 386 V HA 0.217 4.337 4.120 0.000 0.000 0.252 386 V C 0.943 177.030 176.094 -0.012 0.000 1.067 386 V CA 0.896 63.236 62.300 0.066 0.000 1.081 386 V CB -1.355 30.514 31.823 0.077 0.000 0.686 386 V HN 0.696 nan 8.190 nan 0.000 0.468 387 G N 0.124 108.889 108.800 -0.059 0.000 3.226 387 G HA2 0.077 4.037 3.960 0.000 0.000 0.685 387 G HA3 0.077 4.037 3.960 0.000 0.000 0.685 387 G C -1.100 173.792 174.900 -0.012 0.000 1.207 387 G CA -0.468 44.609 45.100 -0.038 0.000 0.877 387 G HN 0.352 nan 8.290 nan 0.000 0.585 388 L N 3.115 124.327 121.223 -0.019 0.000 2.452 388 L HA 0.480 4.820 4.340 0.000 0.000 0.267 388 L C -1.244 175.672 176.870 0.077 0.000 1.188 388 L CA -1.586 53.255 54.840 0.002 0.000 0.821 388 L CB -0.089 41.958 42.059 -0.021 0.000 1.102 388 L HN 0.455 nan 8.230 nan 0.000 0.470 389 P HA -0.019 nan 4.420 nan 0.000 0.266 389 P C -1.034 176.399 177.300 0.222 0.000 1.193 389 P CA 0.129 63.298 63.100 0.115 0.000 0.770 389 P CB 0.160 31.895 31.700 0.058 0.000 0.836 390 Y N 1.040 121.335 120.300 -0.008 0.000 2.326 390 Y HA 0.162 4.712 4.550 0.000 0.000 0.333 390 Y C 1.466 177.363 175.900 -0.006 0.000 1.240 390 Y CA -0.276 57.821 58.100 -0.005 0.000 1.365 390 Y CB 0.171 38.636 38.460 0.008 0.000 1.289 390 Y HN 0.432 nan 8.280 nan 0.000 0.548 391 E N 0.000 120.268 120.200 0.114 0.000 2.725 391 E HA 0.000 4.350 4.350 0.000 0.000 0.291 391 E CA 0.000 56.435 56.400 0.059 0.000 0.976 391 E CB 0.000 29.705 29.700 0.008 0.000 0.812 391 E HN 0.000 nan 8.360 nan 0.000 0.440