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 1e19_1_B DATA FIRST_RESID 2 DATA SEQUENCE GKRVVIALGG NALQQRGQKG SYEEMMDNVR KTARQIAEII ARGYEVVITH DATA SEQUENCE GNGPQVGSLL LHMDAGQATY GIPAQPMDVA GAMSQGWIGY MIQQALKNEL DATA SEQUENCE RKRGMEKKVV TIITQTIVDK NDPAFQNPTK PVGPFYDEET AKRLAREKGW DATA SEQUENCE IVKEDSGRGW RRVVPSPDPK GHVEAETIKK LVERGVIVIA SGGGGVPVIL DATA SEQUENCE EDGEIKGVEA VIDKDLAGEK LAEEVNADIF MILTDVNGAA LYYGTEKEQW DATA SEQUENCE LREVKVEELR KYYEEGHFKA GSMGPKVLAA IRFIEWGGER AIIAHLEKAV DATA SEQUENCE EALEGKTGTQ VLP 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 2 G C 0.000 174.852 174.900 -0.080 0.000 0.946 2 G CA 0.000 45.002 45.100 -0.164 0.000 0.502 3 K N -0.035 120.297 120.400 -0.115 0.000 2.219 3 K HA 0.299 4.617 4.320 -0.003 0.000 0.258 3 K C 0.270 176.969 176.600 0.166 0.000 1.008 3 K CA -0.397 55.931 56.287 0.069 0.000 0.928 3 K CB 1.334 33.928 32.500 0.157 0.000 0.983 3 K HN 0.631 nan 8.250 nan 0.000 0.484 4 R N 0.867 121.471 120.500 0.174 0.000 2.294 4 R HA 0.349 4.687 4.340 -0.003 0.000 0.319 4 R C -1.202 175.206 176.300 0.181 0.000 0.984 4 R CA -0.485 55.716 56.100 0.168 0.000 0.861 4 R CB 1.108 31.492 30.300 0.139 0.000 1.104 4 R HN 0.337 nan 8.270 nan 0.000 0.451 5 V N 5.942 125.941 119.914 0.142 0.000 2.588 5 V HA 0.427 4.545 4.120 -0.003 0.000 0.304 5 V C -1.007 175.101 176.094 0.023 0.000 1.042 5 V CA -0.677 61.665 62.300 0.070 0.000 0.877 5 V CB 2.115 33.941 31.823 0.004 0.000 0.996 5 V HN 0.592 nan 8.190 nan 0.000 0.425 6 V N 8.216 128.135 119.914 0.008 0.000 2.432 6 V HA 0.464 4.582 4.120 -0.003 0.000 0.275 6 V C 0.118 176.187 176.094 -0.041 0.000 1.043 6 V CA -0.219 62.089 62.300 0.014 0.000 0.925 6 V CB 1.413 33.278 31.823 0.071 0.000 0.985 6 V HN 0.704 nan 8.190 nan 0.000 0.466 7 I N 4.725 125.253 120.570 -0.070 0.000 2.354 7 I HA 0.535 4.703 4.170 -0.003 0.000 0.286 7 I C 0.407 176.459 176.117 -0.108 0.000 1.007 7 I CA -0.394 60.826 61.300 -0.132 0.000 1.167 7 I CB 1.534 39.467 38.000 -0.112 0.000 1.320 7 I HN 0.638 nan 8.210 nan 0.000 0.458 8 A N 8.330 131.045 122.820 -0.176 0.000 2.341 8 A HA 0.618 4.936 4.320 -0.003 0.000 0.326 8 A C -0.090 177.422 177.584 -0.120 0.000 1.402 8 A CA -0.466 51.505 52.037 -0.110 0.000 0.957 8 A CB 0.102 19.041 19.000 -0.102 0.000 1.151 8 A HN 0.700 nan 8.150 nan 0.000 0.533 9 L N 2.103 123.289 121.223 -0.063 0.000 2.473 9 L HA 0.488 4.826 4.340 -0.003 0.000 0.268 9 L C 1.213 178.053 176.870 -0.050 0.000 1.215 9 L CA 0.093 54.898 54.840 -0.058 0.000 0.823 9 L CB 0.603 42.649 42.059 -0.021 0.000 1.099 9 L HN 0.731 nan 8.230 nan 0.000 0.483 10 G N -0.585 108.171 108.800 -0.072 0.000 3.211 10 G HA2 0.446 4.404 3.960 -0.003 0.000 0.262 10 G HA3 0.446 4.404 3.960 -0.003 0.000 0.262 10 G C 0.717 175.575 174.900 -0.070 0.000 1.352 10 G CA -0.045 45.013 45.100 -0.069 0.000 1.004 10 G HN 0.713 nan 8.290 nan 0.000 0.559 11 G N 0.802 109.561 108.800 -0.068 0.000 2.476 11 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.218 11 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.218 11 G C 1.491 176.344 174.900 -0.078 0.000 1.164 11 G CA 1.635 46.695 45.100 -0.067 0.000 0.768 11 G HN 0.747 nan 8.290 nan 0.000 0.560 12 N N 1.651 120.298 118.700 -0.087 0.000 2.609 12 N HA 0.157 4.895 4.740 -0.003 0.000 0.190 12 N C 1.872 177.333 175.510 -0.082 0.000 1.157 12 N CA 1.217 54.217 53.050 -0.084 0.000 0.918 12 N CB -0.384 38.040 38.487 -0.105 0.000 0.978 12 N HN 0.318 nan 8.380 nan 0.000 0.448 13 A N 0.221 122.986 122.820 -0.092 0.000 2.067 13 A HA 0.188 4.506 4.320 -0.003 0.000 0.217 13 A C 2.160 179.680 177.584 -0.108 0.000 1.156 13 A CA 0.539 52.520 52.037 -0.094 0.000 0.683 13 A CB -0.167 18.774 19.000 -0.098 0.000 0.808 13 A HN 0.313 nan 8.150 nan 0.000 0.455 14 L N -2.359 118.795 121.223 -0.115 0.000 2.577 14 L HA 0.240 4.577 4.340 -0.003 0.000 0.225 14 L C 0.397 177.211 176.870 -0.093 0.000 1.053 14 L CA 0.175 54.936 54.840 -0.132 0.000 0.866 14 L CB 0.172 42.116 42.059 -0.192 0.000 1.132 14 L HN 0.267 nan 8.230 nan 0.000 0.486 15 Q N 0.218 119.975 119.800 -0.071 0.000 2.345 15 Q HA 0.434 4.772 4.340 -0.003 0.000 0.275 15 Q C -1.344 174.637 176.000 -0.032 0.000 1.063 15 Q CA -0.413 55.364 55.803 -0.043 0.000 0.819 15 Q CB 3.003 31.720 28.738 -0.035 0.000 1.356 15 Q HN 0.109 nan 8.270 nan 0.000 0.418 16 Q N 0.627 120.416 119.800 -0.018 0.000 2.195 16 Q HA 0.432 4.769 4.340 -0.003 0.000 0.250 16 Q C -0.552 175.447 176.000 -0.001 0.000 0.988 16 Q CA -0.931 54.867 55.803 -0.008 0.000 0.911 16 Q CB 1.645 30.381 28.738 -0.004 0.000 1.258 16 Q HN 0.311 nan 8.270 nan 0.000 0.475 17 R N 0.060 120.564 120.500 0.006 0.000 2.502 17 R HA 0.049 4.387 4.340 -0.003 0.000 0.292 17 R C 0.519 176.825 176.300 0.011 0.000 0.998 17 R CA 1.527 57.634 56.100 0.011 0.000 1.056 17 R CB -0.422 29.888 30.300 0.018 0.000 0.939 17 R HN 0.957 nan 8.270 nan 0.000 0.411 18 G N 2.679 111.486 108.800 0.013 0.000 2.199 18 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.254 18 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.254 18 G C -0.011 174.898 174.900 0.016 0.000 0.982 18 G CA 0.058 45.166 45.100 0.013 0.000 0.632 18 G HN 0.614 nan 8.290 nan 0.000 0.529 19 Q N -0.034 119.775 119.800 0.015 0.000 2.293 19 Q HA 0.470 4.808 4.340 -0.003 0.000 0.251 19 Q C 1.035 177.054 176.000 0.031 0.000 0.930 19 Q CA -0.347 55.469 55.803 0.021 0.000 0.893 19 Q CB 0.974 29.720 28.738 0.015 0.000 1.215 19 Q HN 0.268 nan 8.270 nan 0.000 0.425 20 K N 0.731 121.157 120.400 0.043 0.000 2.418 20 K HA 0.024 4.342 4.320 -0.003 0.000 0.195 20 K C 0.542 177.191 176.600 0.082 0.000 1.035 20 K CA 0.666 56.988 56.287 0.057 0.000 1.003 20 K CB 0.281 32.817 32.500 0.061 0.000 0.793 20 K HN 1.017 nan 8.250 nan 0.000 0.494 21 G N 2.531 111.381 108.800 0.083 0.000 2.164 21 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.212 21 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.212 21 G C 0.077 175.088 174.900 0.186 0.000 1.031 21 G CA 0.270 45.440 45.100 0.117 0.000 0.730 21 G HN 0.349 nan 8.290 nan 0.000 0.501 22 S N -1.085 114.702 115.700 0.146 0.000 2.580 22 S HA 0.356 4.824 4.470 -0.003 0.000 0.266 22 S C 1.271 176.001 174.600 0.217 0.000 1.354 22 S CA 0.452 58.762 58.200 0.183 0.000 1.008 22 S CB 0.927 64.206 63.200 0.132 0.000 0.898 22 S HN 1.207 nan 8.310 nan 0.000 0.555 23 Y N 1.374 121.752 120.300 0.129 0.000 2.128 23 Y HA -0.138 4.410 4.550 -0.003 0.000 0.284 23 Y C 2.325 178.280 175.900 0.093 0.000 1.154 23 Y CA 2.364 60.543 58.100 0.133 0.000 1.149 23 Y CB -0.466 38.053 38.460 0.097 0.000 0.976 23 Y HN 0.751 nan 8.280 nan 0.000 0.505 24 E N 0.505 120.669 120.200 -0.060 0.000 2.110 24 E HA -0.206 4.142 4.350 -0.003 0.000 0.193 24 E C 2.031 178.554 176.600 -0.128 0.000 0.988 24 E CA 1.580 57.879 56.400 -0.168 0.000 0.804 24 E CB -0.240 29.451 29.700 -0.015 0.000 0.745 24 E HN 0.712 nan 8.360 nan 0.000 0.458 25 E N 0.309 120.483 120.200 -0.044 0.000 2.051 25 E HA -0.125 4.223 4.350 -0.003 0.000 0.192 25 E C 2.174 178.735 176.600 -0.064 0.000 0.991 25 E CA 1.099 57.479 56.400 -0.034 0.000 0.799 25 E CB -0.112 29.591 29.700 0.006 0.000 0.748 25 E HN 0.212 nan 8.360 nan 0.000 0.449 26 M N -0.147 119.420 119.600 -0.056 0.000 2.175 26 M HA -0.120 4.358 4.480 -0.003 0.000 0.264 26 M C 2.255 178.475 176.300 -0.134 0.000 1.063 26 M CA 0.966 56.225 55.300 -0.069 0.000 1.119 26 M CB -0.078 32.533 32.600 0.019 0.000 1.377 26 M HN 0.157 nan 8.290 nan 0.000 0.415 27 M N -0.090 119.367 119.600 -0.238 0.000 2.159 27 M HA -0.216 4.262 4.480 -0.003 0.000 0.263 27 M C 1.618 177.820 176.300 -0.164 0.000 1.063 27 M CA 1.748 56.894 55.300 -0.256 0.000 1.110 27 M CB -1.333 31.020 32.600 -0.412 0.000 1.374 27 M HN 0.297 nan 8.290 nan 0.000 0.411 28 D N 0.365 120.684 120.400 -0.136 0.000 2.144 28 D HA -0.144 4.494 4.640 -0.003 0.000 0.200 28 D C 1.654 177.907 176.300 -0.078 0.000 0.978 28 D CA 1.158 55.103 54.000 -0.091 0.000 0.833 28 D CB 0.113 40.871 40.800 -0.071 0.000 0.961 28 D HN 0.214 nan 8.370 nan 0.000 0.470 29 N N -0.050 118.602 118.700 -0.080 0.000 2.142 29 N HA -0.104 4.634 4.740 -0.003 0.000 0.186 29 N C 1.953 177.413 175.510 -0.084 0.000 1.023 29 N CA 0.694 53.700 53.050 -0.072 0.000 0.852 29 N CB -0.272 38.172 38.487 -0.071 0.000 0.998 29 N HN 0.161 nan 8.380 nan 0.000 0.424 30 V N 1.756 121.607 119.914 -0.104 0.000 2.407 30 V HA -0.172 3.946 4.120 -0.003 0.000 0.248 30 V C 2.565 178.602 176.094 -0.095 0.000 1.055 30 V CA 1.369 63.601 62.300 -0.112 0.000 1.049 30 V CB -0.450 31.292 31.823 -0.135 0.000 0.662 30 V HN 0.320 nan 8.190 nan 0.000 0.455 31 R N 0.302 120.749 120.500 -0.089 0.000 2.092 31 R HA -0.157 4.181 4.340 -0.003 0.000 0.231 31 R C 2.309 178.574 176.300 -0.058 0.000 1.119 31 R CA 1.502 57.559 56.100 -0.072 0.000 0.970 31 R CB -0.104 30.154 30.300 -0.069 0.000 0.864 31 R HN 0.463 nan 8.270 nan 0.000 0.440 32 K N -0.571 119.795 120.400 -0.057 0.000 2.097 32 K HA -0.047 4.271 4.320 -0.003 0.000 0.205 32 K C 1.994 178.566 176.600 -0.046 0.000 1.050 32 K CA 1.900 58.159 56.287 -0.046 0.000 0.938 32 K CB -0.035 32.441 32.500 -0.040 0.000 0.718 32 K HN 0.164 nan 8.250 nan 0.000 0.442 33 T N 1.064 115.583 114.554 -0.057 0.000 2.746 33 T HA -0.152 4.196 4.350 -0.003 0.000 0.267 33 T C 1.996 176.663 174.700 -0.056 0.000 1.039 33 T CA 1.432 63.497 62.100 -0.059 0.000 1.142 33 T CB -0.256 68.567 68.868 -0.075 0.000 0.866 33 T HN 0.319 nan 8.240 nan 0.000 0.444 34 A N 1.508 124.293 122.820 -0.058 0.000 2.019 34 A HA -0.076 4.242 4.320 -0.003 0.000 0.219 34 A C 2.360 179.920 177.584 -0.040 0.000 1.164 34 A CA 1.187 53.193 52.037 -0.051 0.000 0.644 34 A CB -0.425 18.542 19.000 -0.055 0.000 0.805 34 A HN 0.404 nan 8.150 nan 0.000 0.449 35 R N -0.852 119.625 120.500 -0.039 0.000 2.090 35 R HA -0.075 4.263 4.340 -0.003 0.000 0.228 35 R C 2.276 178.558 176.300 -0.030 0.000 1.110 35 R CA 1.171 57.253 56.100 -0.030 0.000 0.973 35 R CB -0.199 30.083 30.300 -0.029 0.000 0.869 35 R HN 0.528 nan 8.270 nan 0.000 0.440 36 Q N 0.582 120.361 119.800 -0.036 0.000 2.124 36 Q HA -0.119 4.219 4.340 -0.003 0.000 0.202 36 Q C 2.175 178.149 176.000 -0.043 0.000 0.977 36 Q CA 1.320 57.100 55.803 -0.039 0.000 0.850 36 Q CB -0.074 28.637 28.738 -0.045 0.000 0.901 36 Q HN 0.438 nan 8.270 nan 0.000 0.429 37 I N 0.502 121.046 120.570 -0.044 0.000 2.315 37 I HA -0.208 3.960 4.170 -0.003 0.000 0.248 37 I C 2.319 178.423 176.117 -0.022 0.000 1.117 37 I CA 0.845 62.121 61.300 -0.041 0.000 1.404 37 I CB -0.405 37.571 38.000 -0.041 0.000 1.071 37 I HN 0.036 nan 8.210 nan 0.000 0.419 38 A N 0.573 123.382 122.820 -0.018 0.000 1.972 38 A HA -0.246 4.072 4.320 -0.003 0.000 0.219 38 A C 2.209 179.795 177.584 0.005 0.000 1.169 38 A CA 1.878 53.911 52.037 -0.005 0.000 0.635 38 A CB -0.466 18.528 19.000 -0.010 0.000 0.810 38 A HN 0.399 nan 8.150 nan 0.000 0.446 39 E N 0.359 120.558 120.200 -0.003 0.000 2.110 39 E HA -0.139 4.209 4.350 -0.003 0.000 0.193 39 E C 1.651 178.269 176.600 0.029 0.000 0.988 39 E CA 1.431 57.835 56.400 0.008 0.000 0.804 39 E CB -0.369 29.328 29.700 -0.005 0.000 0.745 39 E HN 0.653 nan 8.360 nan 0.000 0.458 40 I N 0.145 120.721 120.570 0.010 0.000 2.315 40 I HA -0.214 3.954 4.170 -0.003 0.000 0.248 40 I C 2.141 178.340 176.117 0.137 0.000 1.117 40 I CA 0.815 62.132 61.300 0.027 0.000 1.404 40 I CB -0.203 37.735 38.000 -0.104 0.000 1.071 40 I HN 0.168 nan 8.210 nan 0.000 0.419 41 I N 0.822 121.440 120.570 0.080 0.000 2.315 41 I HA -0.255 3.913 4.170 -0.003 0.000 0.248 41 I C 2.778 178.941 176.117 0.076 0.000 1.117 41 I CA 1.209 62.559 61.300 0.085 0.000 1.404 41 I CB -0.505 37.522 38.000 0.045 0.000 1.071 41 I HN 0.165 nan 8.210 nan 0.000 0.419 42 A N 0.957 123.813 122.820 0.059 0.000 1.972 42 A HA -0.162 4.156 4.320 -0.003 0.000 0.219 42 A C 2.263 179.881 177.584 0.056 0.000 1.169 42 A CA 1.250 53.314 52.037 0.045 0.000 0.635 42 A CB -0.528 18.492 19.000 0.032 0.000 0.810 42 A HN 0.354 nan 8.150 nan 0.000 0.446 43 R N -1.322 119.240 120.500 0.104 0.000 2.323 43 R HA 0.149 4.487 4.340 -0.003 0.000 0.198 43 R C 1.281 177.599 176.300 0.030 0.000 0.988 43 R CA 0.539 56.704 56.100 0.107 0.000 1.041 43 R CB -0.169 30.264 30.300 0.221 0.000 0.926 43 R HN 0.706 nan 8.270 nan 0.000 0.476 44 G N -0.393 108.423 108.800 0.027 0.000 2.176 44 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.232 44 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.232 44 G C -0.167 174.670 174.900 -0.105 0.000 0.986 44 G CA -0.479 44.584 45.100 -0.062 0.000 0.643 44 G HN 0.265 nan 8.290 nan 0.000 0.522 45 Y N 1.517 121.822 120.300 0.010 0.000 2.397 45 Y HA 0.425 4.973 4.550 -0.003 0.000 0.335 45 Y C 1.136 177.044 175.900 0.014 0.000 1.213 45 Y CA 0.096 58.204 58.100 0.014 0.000 1.391 45 Y CB 0.552 39.018 38.460 0.010 0.000 1.293 45 Y HN 0.206 nan 8.280 nan 0.000 0.557 46 E N 2.250 122.546 120.200 0.161 0.000 2.052 46 E HA 0.294 4.642 4.350 -0.003 0.000 0.283 46 E C -1.142 175.525 176.600 0.111 0.000 1.071 46 E CA -0.380 56.083 56.400 0.105 0.000 0.851 46 E CB 0.756 30.504 29.700 0.080 0.000 1.066 46 E HN 0.246 nan 8.360 nan 0.000 0.396 47 V N 4.252 124.214 119.914 0.080 0.000 2.435 47 V HA 0.310 4.428 4.120 -0.003 0.000 0.290 47 V C -0.126 175.984 176.094 0.027 0.000 1.030 47 V CA -0.759 61.570 62.300 0.049 0.000 0.881 47 V CB 1.812 33.654 31.823 0.030 0.000 0.983 47 V HN 0.362 nan 8.190 nan 0.000 0.445 48 V N 6.231 126.154 119.914 0.014 0.000 2.540 48 V HA 0.557 4.675 4.120 -0.003 0.000 0.302 48 V C -0.401 175.687 176.094 -0.010 0.000 1.035 48 V CA -0.463 61.838 62.300 0.001 0.000 0.873 48 V CB 1.936 33.757 31.823 -0.003 0.000 0.992 48 V HN 0.680 nan 8.190 nan 0.000 0.428 49 I N 3.662 124.226 120.570 -0.010 0.000 2.433 49 I HA 0.658 4.826 4.170 -0.003 0.000 0.292 49 I C 0.139 176.254 176.117 -0.003 0.000 1.001 49 I CA 0.013 61.312 61.300 -0.003 0.000 1.119 49 I CB 2.246 40.255 38.000 0.016 0.000 1.289 49 I HN 0.611 nan 8.210 nan 0.000 0.438 50 T N 3.234 117.781 114.554 -0.010 0.000 2.831 50 T HA 0.707 5.055 4.350 -0.003 0.000 0.287 50 T C -1.129 173.562 174.700 -0.015 0.000 1.070 50 T CA -0.749 61.312 62.100 -0.065 0.000 1.010 50 T CB 1.959 70.762 68.868 -0.108 0.000 1.264 50 T HN 0.821 nan 8.240 nan 0.000 0.532 51 H N -2.415 116.624 119.070 -0.053 0.000 2.967 51 H HA 0.690 5.244 4.556 -0.003 0.000 0.318 51 H C -0.229 175.062 175.328 -0.062 0.000 1.375 51 H CA -1.144 54.862 56.048 -0.068 0.000 1.132 51 H CB 0.509 30.220 29.762 -0.086 0.000 1.848 51 H HN 0.909 nan 8.280 nan 0.000 0.524 52 G N -0.789 108.078 108.800 0.111 0.000 2.522 52 G HA2 0.399 4.357 3.960 -0.003 0.000 0.304 52 G HA3 0.399 4.357 3.960 -0.003 0.000 0.304 52 G C -0.266 174.719 174.900 0.142 0.000 1.210 52 G CA -0.421 44.709 45.100 0.050 0.000 0.960 52 G HN 1.067 nan 8.290 nan 0.000 0.497 53 N N -1.706 117.015 118.700 0.035 0.000 2.162 53 N HA 0.075 4.813 4.740 -0.003 0.000 0.232 53 N C 1.371 176.869 175.510 -0.020 0.000 1.361 53 N CA 0.553 53.608 53.050 0.008 0.000 0.786 53 N CB -0.006 38.503 38.487 0.038 0.000 1.290 53 N HN 0.579 nan 8.380 nan 0.000 0.505 54 G N 1.861 110.649 108.800 -0.021 0.000 2.459 54 G HA2 -0.137 3.821 3.960 -0.003 0.000 0.217 54 G HA3 -0.137 3.821 3.960 -0.003 0.000 0.217 54 G C -0.738 174.154 174.900 -0.014 0.000 1.183 54 G CA 0.938 46.028 45.100 -0.018 0.000 0.776 54 G HN 0.354 nan 8.290 nan 0.000 0.552 55 P HA 0.007 nan 4.420 nan 0.000 0.221 55 P C 1.690 178.995 177.300 0.009 0.000 1.150 55 P CA 0.987 64.083 63.100 -0.008 0.000 0.800 55 P CB 0.124 31.812 31.700 -0.021 0.000 0.787 56 Q N -0.629 119.142 119.800 -0.048 0.000 2.096 56 Q HA -0.084 4.254 4.340 -0.003 0.000 0.197 56 Q C 2.126 178.229 176.000 0.172 0.000 0.964 56 Q CA 1.311 57.091 55.803 -0.039 0.000 0.838 56 Q CB -1.359 27.113 28.738 -0.445 0.000 0.906 56 Q HN 0.197 nan 8.270 nan 0.000 0.444 57 V N -2.338 117.633 119.914 0.096 0.000 2.427 57 V HA -0.030 4.088 4.120 -0.003 0.000 0.248 57 V C 1.970 178.122 176.094 0.097 0.000 1.051 57 V CA 1.982 64.352 62.300 0.117 0.000 1.048 57 V CB -1.511 30.355 31.823 0.071 0.000 0.666 57 V HN 0.304 nan 8.190 nan 0.000 0.456 58 G N 1.150 109.984 108.800 0.056 0.000 2.418 58 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.217 58 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.217 58 G C 1.855 176.782 174.900 0.044 0.000 1.158 58 G CA 1.700 46.816 45.100 0.027 0.000 0.771 58 G HN 0.804 nan 8.290 nan 0.000 0.545 59 S N 0.782 116.535 115.700 0.088 0.000 2.368 59 S HA -0.043 4.425 4.470 -0.003 0.000 0.225 59 S C 2.353 177.007 174.600 0.089 0.000 1.030 59 S CA 1.228 59.456 58.200 0.046 0.000 0.999 59 S CB -0.485 62.816 63.200 0.168 0.000 0.844 59 S HN 0.276 nan 8.310 nan 0.000 0.459 60 L N 0.719 122.096 121.223 0.256 0.000 2.083 60 L HA -0.022 4.316 4.340 -0.003 0.000 0.209 60 L C 2.659 179.640 176.870 0.186 0.000 1.083 60 L CA 1.118 56.122 54.840 0.274 0.000 0.752 60 L CB -0.582 41.634 42.059 0.261 0.000 0.899 60 L HN 0.317 nan 8.230 nan 0.000 0.433 61 L N -0.812 120.487 121.223 0.125 0.000 2.093 61 L HA -0.212 4.126 4.340 -0.003 0.000 0.208 61 L C 2.479 179.405 176.870 0.093 0.000 1.085 61 L CA 1.025 55.929 54.840 0.108 0.000 0.755 61 L CB -0.372 41.724 42.059 0.061 0.000 0.904 61 L HN 0.266 nan 8.230 nan 0.000 0.435 62 L N -1.031 120.211 121.223 0.032 0.000 2.017 62 L HA -0.266 4.072 4.340 -0.003 0.000 0.208 62 L C 2.519 179.414 176.870 0.042 0.000 1.073 62 L CA 1.529 56.362 54.840 -0.012 0.000 0.745 62 L CB -0.777 41.220 42.059 -0.103 0.000 0.894 62 L HN 0.285 nan 8.230 nan 0.000 0.432 63 H N -0.958 118.159 119.070 0.077 0.000 2.319 63 H HA -0.194 4.360 4.556 -0.004 0.000 0.299 63 H C 2.391 177.768 175.328 0.082 0.000 1.092 63 H CA 1.764 57.855 56.048 0.071 0.000 1.302 63 H CB -0.062 29.732 29.762 0.053 0.000 1.373 63 H HN 0.257 nan 8.280 nan 0.000 0.497 64 M N -0.244 119.486 119.600 0.217 0.000 2.319 64 M HA -0.119 4.359 4.480 -0.003 0.000 0.265 64 M C 1.715 178.110 176.300 0.158 0.000 1.068 64 M CA 1.295 56.694 55.300 0.166 0.000 1.118 64 M CB 0.050 32.738 32.600 0.147 0.000 1.395 64 M HN 0.252 nan 8.290 nan 0.000 0.435 65 D N 0.616 121.115 120.400 0.165 0.000 2.144 65 D HA -0.105 4.532 4.640 -0.003 0.000 0.200 65 D C 1.885 178.267 176.300 0.137 0.000 0.978 65 D CA 1.559 55.661 54.000 0.170 0.000 0.833 65 D CB 0.233 41.151 40.800 0.197 0.000 0.961 65 D HN 0.278 nan 8.370 nan 0.000 0.470 66 A N -0.077 122.820 122.820 0.129 0.000 1.929 66 A HA 0.104 4.422 4.320 -0.003 0.000 0.216 66 A C 2.335 179.981 177.584 0.103 0.000 1.176 66 A CA 1.625 53.724 52.037 0.104 0.000 0.628 66 A CB -1.201 17.866 19.000 0.112 0.000 0.816 66 A HN 0.352 nan 8.150 nan 0.000 0.444 67 G N -0.664 108.227 108.800 0.153 0.000 2.446 67 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.217 67 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.217 67 G C 1.636 176.635 174.900 0.165 0.000 1.168 67 G CA 1.160 46.383 45.100 0.204 0.000 0.771 67 G HN 0.612 nan 8.290 nan 0.000 0.551 68 Q N 0.052 119.925 119.800 0.122 0.000 2.124 68 Q HA 0.001 4.338 4.340 -0.003 0.000 0.202 68 Q C 2.764 178.800 176.000 0.061 0.000 0.977 68 Q CA 1.537 57.396 55.803 0.093 0.000 0.850 68 Q CB -0.283 28.506 28.738 0.085 0.000 0.901 68 Q HN 0.432 nan 8.270 nan 0.000 0.429 69 A N -0.538 122.312 122.820 0.051 0.000 1.929 69 A HA -0.100 4.218 4.320 -0.003 0.000 0.216 69 A C 2.085 179.646 177.584 -0.038 0.000 1.176 69 A CA 1.678 53.724 52.037 0.014 0.000 0.628 69 A CB -0.478 18.538 19.000 0.027 0.000 0.816 69 A HN 0.434 nan 8.150 nan 0.000 0.444 70 T N -2.132 112.364 114.554 -0.097 0.000 2.976 70 T HA 0.050 4.398 4.350 -0.003 0.000 0.257 70 T C 1.128 175.607 174.700 -0.368 0.000 1.051 70 T CA 1.210 63.130 62.100 -0.300 0.000 1.141 70 T CB -0.218 68.343 68.868 -0.512 0.000 0.881 70 T HN 0.525 nan 8.240 nan 0.000 0.461 71 Y N 0.049 120.361 120.300 0.019 0.000 2.453 71 Y HA 0.449 4.997 4.550 -0.004 0.000 0.247 71 Y C 1.801 177.708 175.900 0.011 0.000 1.124 71 Y CA -0.568 57.539 58.100 0.012 0.000 1.243 71 Y CB 0.259 38.724 38.460 0.009 0.000 1.213 71 Y HN 0.279 nan 8.280 nan 0.000 0.523 72 G N 1.657 110.531 108.800 0.124 0.000 2.155 72 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.257 72 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.257 72 G C 0.330 175.276 174.900 0.077 0.000 0.983 72 G CA 0.428 45.576 45.100 0.080 0.000 0.676 72 G HN 0.489 nan 8.290 nan 0.000 0.528 73 I N -1.205 119.428 120.570 0.105 0.000 2.472 73 I HA 0.665 4.833 4.170 -0.003 0.000 0.290 73 I C -1.803 174.355 176.117 0.068 0.000 1.016 73 I CA -2.837 58.507 61.300 0.074 0.000 1.348 73 I CB 1.276 39.317 38.000 0.069 0.000 1.417 73 I HN -0.098 nan 8.210 nan 0.000 0.521 74 P HA 0.190 nan 4.420 nan 0.000 0.276 74 P C -0.526 176.814 177.300 0.068 0.000 1.230 74 P CA -0.182 62.950 63.100 0.053 0.000 0.776 74 P CB 1.128 32.853 31.700 0.041 0.000 0.888 75 A N 3.828 126.697 122.820 0.082 0.000 2.388 75 A HA 0.274 4.591 4.320 -0.003 0.000 0.257 75 A C 0.403 178.047 177.584 0.101 0.000 1.095 75 A CA -0.255 51.844 52.037 0.104 0.000 0.791 75 A CB 0.007 19.088 19.000 0.135 0.000 1.029 75 A HN 0.474 nan 8.150 nan 0.000 0.489 76 Q N 1.318 121.179 119.800 0.101 0.000 2.205 76 Q HA 0.481 4.819 4.340 -0.003 0.000 0.249 76 Q C -2.215 173.852 176.000 0.112 0.000 0.948 76 Q CA -1.726 54.133 55.803 0.093 0.000 0.895 76 Q CB 0.864 29.649 28.738 0.077 0.000 1.249 76 Q HN 0.623 nan 8.270 nan 0.000 0.458 77 P HA 0.206 nan 4.420 nan 0.000 0.277 77 P C 0.399 177.750 177.300 0.085 0.000 1.271 77 P CA -0.250 62.918 63.100 0.113 0.000 0.795 77 P CB 0.807 32.569 31.700 0.104 0.000 1.101 78 M N 0.075 119.712 119.600 0.062 0.000 2.213 78 M HA -0.142 4.336 4.480 -0.003 0.000 0.263 78 M C 1.652 177.981 176.300 0.049 0.000 1.062 78 M CA 1.880 57.204 55.300 0.040 0.000 1.105 78 M CB -0.733 31.864 32.600 -0.005 0.000 1.385 78 M HN 0.448 nan 8.290 nan 0.000 0.417 79 D N 0.291 120.722 120.400 0.052 0.000 2.117 79 D HA -0.118 4.520 4.640 -0.003 0.000 0.198 79 D C 1.871 178.206 176.300 0.059 0.000 0.982 79 D CA 1.288 55.320 54.000 0.053 0.000 0.828 79 D CB -0.904 39.926 40.800 0.050 0.000 0.967 79 D HN 0.228 nan 8.370 nan 0.000 0.464 80 V N 1.689 121.640 119.914 0.063 0.000 2.343 80 V HA -0.209 3.909 4.120 -0.003 0.000 0.247 80 V C 2.943 179.085 176.094 0.080 0.000 1.051 80 V CA 1.884 64.224 62.300 0.066 0.000 1.036 80 V CB -0.969 30.891 31.823 0.063 0.000 0.654 80 V HN 0.390 nan 8.190 nan 0.000 0.451 81 A N 0.407 123.279 122.820 0.087 0.000 1.972 81 A HA -0.089 4.229 4.320 -0.003 0.000 0.219 81 A C 2.388 180.041 177.584 0.116 0.000 1.169 81 A CA 1.904 54.007 52.037 0.109 0.000 0.635 81 A CB -1.055 18.008 19.000 0.104 0.000 0.810 81 A HN 0.538 nan 8.150 nan 0.000 0.446 82 G N -0.697 108.156 108.800 0.089 0.000 2.403 82 G HA2 0.080 4.037 3.960 -0.003 0.000 0.216 82 G HA3 0.080 4.037 3.960 -0.003 0.000 0.216 82 G C 1.713 176.671 174.900 0.097 0.000 1.154 82 G CA 1.209 46.360 45.100 0.084 0.000 0.784 82 G HN 0.749 nan 8.290 nan 0.000 0.538 83 A N 0.733 123.606 122.820 0.089 0.000 1.902 83 A HA 0.041 4.359 4.320 -0.003 0.000 0.217 83 A C 2.443 180.097 177.584 0.117 0.000 1.181 83 A CA 1.725 53.816 52.037 0.090 0.000 0.623 83 A CB -0.362 18.680 19.000 0.070 0.000 0.818 83 A HN 0.377 nan 8.150 nan 0.000 0.443 84 M N 0.414 120.092 119.600 0.129 0.000 2.108 84 M HA -0.178 4.300 4.480 -0.003 0.000 0.261 84 M C 2.529 178.989 176.300 0.266 0.000 1.066 84 M CA 1.926 57.324 55.300 0.163 0.000 1.107 84 M CB -0.447 32.243 32.600 0.149 0.000 1.356 84 M HN 0.658 nan 8.290 nan 0.000 0.406 85 S N 0.058 115.921 115.700 0.272 0.000 2.382 85 S HA -0.193 4.274 4.470 -0.003 0.000 0.228 85 S C 1.802 176.549 174.600 0.245 0.000 1.027 85 S CA 1.175 59.559 58.200 0.306 0.000 0.991 85 S CB -0.562 62.750 63.200 0.187 0.000 0.823 85 S HN 0.546 nan 8.310 nan 0.000 0.469 86 Q N 0.946 120.869 119.800 0.204 0.000 2.084 86 Q HA -0.001 4.337 4.340 -0.003 0.000 0.202 86 Q C 2.481 178.606 176.000 0.210 0.000 0.978 86 Q CA 1.329 57.256 55.803 0.206 0.000 0.844 86 Q CB -0.744 28.076 28.738 0.137 0.000 0.898 86 Q HN 0.772 nan 8.270 nan 0.000 0.426 87 G N 0.372 109.295 108.800 0.205 0.000 2.402 87 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.216 87 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.216 87 G C 0.939 176.027 174.900 0.313 0.000 1.162 87 G CA 0.568 45.790 45.100 0.203 0.000 0.777 87 G HN 0.385 nan 8.290 nan 0.000 0.539 88 W N 1.655 123.022 121.300 0.112 0.000 2.329 88 W HA -0.031 4.627 4.660 -0.004 0.000 0.324 88 W C 2.323 178.919 176.519 0.128 0.000 1.222 88 W CA 1.307 58.737 57.345 0.141 0.000 1.270 88 W CB -0.919 28.604 29.460 0.104 0.000 1.167 88 W HN 0.227 nan 8.180 nan 0.000 0.467 89 I N 0.696 121.309 120.570 0.071 0.000 2.252 89 I HA -0.154 4.014 4.170 -0.003 0.000 0.245 89 I C 2.654 178.693 176.117 -0.129 0.000 1.102 89 I CA 1.647 62.788 61.300 -0.265 0.000 1.385 89 I CB -1.294 36.350 38.000 -0.594 0.000 1.064 89 I HN 0.128 nan 8.210 nan 0.000 0.414 90 G N 0.060 108.880 108.800 0.034 0.000 2.408 90 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.217 90 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.217 90 G C 1.626 176.597 174.900 0.118 0.000 1.150 90 G CA 0.598 45.743 45.100 0.076 0.000 0.776 90 G HN 0.373 nan 8.290 nan 0.000 0.542 91 Y N 1.229 121.576 120.300 0.078 0.000 2.128 91 Y HA -0.097 4.451 4.550 -0.003 0.000 0.284 91 Y C 2.724 178.668 175.900 0.073 0.000 1.154 91 Y CA 1.814 59.964 58.100 0.083 0.000 1.149 91 Y CB -0.315 38.217 38.460 0.120 0.000 0.976 91 Y HN 0.184 nan 8.280 nan 0.000 0.505 92 M N -0.612 118.874 119.600 -0.190 0.000 2.175 92 M HA -0.153 4.325 4.480 -0.003 0.000 0.264 92 M C 2.185 178.346 176.300 -0.232 0.000 1.063 92 M CA 1.741 56.843 55.300 -0.330 0.000 1.119 92 M CB -0.328 32.207 32.600 -0.108 0.000 1.377 92 M HN 0.274 nan 8.290 nan 0.000 0.415 93 I N 0.399 120.873 120.570 -0.159 0.000 2.286 93 I HA -0.294 3.874 4.170 -0.003 0.000 0.245 93 I C 2.785 178.848 176.117 -0.089 0.000 1.104 93 I CA 1.285 62.510 61.300 -0.124 0.000 1.397 93 I CB -0.548 37.380 38.000 -0.118 0.000 1.072 93 I HN 0.429 nan 8.210 nan 0.000 0.417 94 Q N 1.093 120.858 119.800 -0.058 0.000 2.119 94 Q HA -0.284 4.054 4.340 -0.003 0.000 0.201 94 Q C 2.130 178.103 176.000 -0.045 0.000 0.972 94 Q CA 1.508 57.298 55.803 -0.022 0.000 0.847 94 Q CB -0.460 28.295 28.738 0.029 0.000 0.903 94 Q HN 0.563 nan 8.270 nan 0.000 0.433 95 Q N 0.512 120.248 119.800 -0.106 0.000 2.049 95 Q HA -0.108 4.230 4.340 -0.003 0.000 0.198 95 Q C 2.133 178.078 176.000 -0.093 0.000 0.971 95 Q CA 1.370 57.111 55.803 -0.104 0.000 0.833 95 Q CB -0.203 28.393 28.738 -0.236 0.000 0.896 95 Q HN 0.511 nan 8.270 nan 0.000 0.434 96 A N 0.713 123.462 122.820 -0.118 0.000 1.898 96 A HA -0.153 4.165 4.320 -0.003 0.000 0.216 96 A C 1.952 179.500 177.584 -0.060 0.000 1.181 96 A CA 1.213 53.197 52.037 -0.087 0.000 0.620 96 A CB -0.645 18.293 19.000 -0.104 0.000 0.819 96 A HN 0.472 nan 8.150 nan 0.000 0.442 97 L N -0.162 121.028 121.223 -0.055 0.000 2.072 97 L HA -0.033 4.305 4.340 -0.003 0.000 0.205 97 L C 2.243 179.100 176.870 -0.023 0.000 1.079 97 L CA 2.495 57.313 54.840 -0.035 0.000 0.752 97 L CB -0.559 41.481 42.059 -0.031 0.000 0.906 97 L HN 0.419 nan 8.230 nan 0.000 0.436 98 K N -0.802 119.588 120.400 -0.017 0.000 2.097 98 K HA -0.177 4.141 4.320 -0.003 0.000 0.206 98 K C 1.845 178.441 176.600 -0.008 0.000 1.049 98 K CA 1.437 57.720 56.287 -0.006 0.000 0.933 98 K CB -0.025 32.477 32.500 0.002 0.000 0.717 98 K HN 0.379 nan 8.250 nan 0.000 0.442 99 N N 0.946 119.637 118.700 -0.015 0.000 2.171 99 N HA -0.165 4.573 4.740 -0.003 0.000 0.184 99 N C 1.647 177.149 175.510 -0.013 0.000 1.021 99 N CA 1.234 54.276 53.050 -0.012 0.000 0.854 99 N CB -0.131 38.345 38.487 -0.019 0.000 0.994 99 N HN 0.312 nan 8.380 nan 0.000 0.426 100 E N 0.990 121.178 120.200 -0.019 0.000 2.107 100 E HA 0.013 4.361 4.350 -0.003 0.000 0.191 100 E C 1.948 178.542 176.600 -0.010 0.000 0.982 100 E CA 0.689 57.079 56.400 -0.017 0.000 0.809 100 E CB -0.258 29.428 29.700 -0.023 0.000 0.756 100 E HN 0.279 nan 8.360 nan 0.000 0.459 101 L N 0.112 121.331 121.223 -0.007 0.000 2.093 101 L HA -0.058 4.280 4.340 -0.003 0.000 0.208 101 L C 2.860 179.731 176.870 0.001 0.000 1.085 101 L CA 1.455 56.294 54.840 -0.001 0.000 0.755 101 L CB -0.420 41.641 42.059 0.002 0.000 0.904 101 L HN 0.136 nan 8.230 nan 0.000 0.435 102 R N 0.911 121.411 120.500 0.000 0.000 2.092 102 R HA -0.201 4.137 4.340 -0.003 0.000 0.231 102 R C 2.338 178.638 176.300 0.001 0.000 1.119 102 R CA 1.495 57.596 56.100 0.002 0.000 0.970 102 R CB -0.067 30.235 30.300 0.003 0.000 0.864 102 R HN 0.182 nan 8.270 nan 0.000 0.440 103 K N 0.470 120.869 120.400 -0.002 0.000 2.209 103 K HA -0.119 4.199 4.320 -0.003 0.000 0.204 103 K C 1.454 178.053 176.600 -0.002 0.000 1.048 103 K CA 1.291 57.577 56.287 -0.002 0.000 0.940 103 K CB 0.099 32.596 32.500 -0.006 0.000 0.729 103 K HN 0.166 nan 8.250 nan 0.000 0.451 104 R N -0.579 119.920 120.500 -0.001 0.000 2.320 104 R HA 0.062 4.400 4.340 -0.003 0.000 0.211 104 R C 0.687 176.989 176.300 0.003 0.000 0.931 104 R CA 0.519 56.620 56.100 0.001 0.000 1.071 104 R CB 0.280 30.581 30.300 0.002 0.000 1.025 104 R HN 0.457 nan 8.270 nan 0.000 0.495 105 G N 1.439 110.241 108.800 0.003 0.000 2.160 105 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.251 105 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.251 105 G C 0.054 174.957 174.900 0.005 0.000 1.008 105 G CA 0.202 45.304 45.100 0.004 0.000 0.724 105 G HN 0.241 nan 8.290 nan 0.000 0.514 106 M N 0.811 120.414 119.600 0.005 0.000 2.114 106 M HA 0.367 4.845 4.480 -0.003 0.000 0.332 106 M C -0.499 175.805 176.300 0.007 0.000 1.014 106 M CA -0.548 54.756 55.300 0.007 0.000 0.956 106 M CB 1.502 34.108 32.600 0.009 0.000 1.551 106 M HN -0.041 nan 8.290 nan 0.000 0.427 107 E N 4.586 124.791 120.200 0.008 0.000 2.146 107 E HA 0.424 4.772 4.350 -0.003 0.000 0.282 107 E C -0.710 175.897 176.600 0.011 0.000 0.989 107 E CA -0.185 56.220 56.400 0.009 0.000 0.799 107 E CB 1.326 31.031 29.700 0.009 0.000 1.088 107 E HN 0.409 nan 8.360 nan 0.000 0.397 108 K N 1.920 122.327 120.400 0.011 0.000 2.482 108 K HA 0.441 4.759 4.320 -0.003 0.000 0.257 108 K C -0.373 176.236 176.600 0.014 0.000 0.969 108 K CA -0.846 55.449 56.287 0.013 0.000 0.842 108 K CB 2.420 34.928 32.500 0.014 0.000 1.359 108 K HN 0.202 nan 8.250 nan 0.000 0.441 109 K N 1.088 121.498 120.400 0.016 0.000 2.183 109 K HA 0.481 4.799 4.320 -0.003 0.000 0.274 109 K C -0.684 175.927 176.600 0.018 0.000 1.009 109 K CA -0.666 55.632 56.287 0.018 0.000 0.888 109 K CB 1.378 33.889 32.500 0.018 0.000 1.078 109 K HN 0.177 nan 8.250 nan 0.000 0.459 110 V N 3.709 123.635 119.914 0.020 0.000 2.524 110 V HA 0.352 4.470 4.120 -0.003 0.000 0.297 110 V C -0.601 175.510 176.094 0.028 0.000 1.035 110 V CA -0.947 61.364 62.300 0.020 0.000 0.867 110 V CB 1.404 33.234 31.823 0.013 0.000 1.004 110 V HN 0.605 nan 8.190 nan 0.000 0.426 111 V N 1.386 121.318 119.914 0.029 0.000 2.962 111 V HA 0.822 4.940 4.120 -0.003 0.000 0.313 111 V C -0.314 175.805 176.094 0.041 0.000 1.099 111 V CA -0.478 61.846 62.300 0.039 0.000 0.971 111 V CB 2.328 34.172 31.823 0.034 0.000 1.028 111 V HN 0.664 nan 8.190 nan 0.000 0.430 112 T N 5.212 119.800 114.554 0.056 0.000 2.794 112 T HA 0.676 5.024 4.350 -0.003 0.000 0.280 112 T C -0.427 174.302 174.700 0.049 0.000 0.987 112 T CA -0.217 61.920 62.100 0.061 0.000 0.993 112 T CB 0.956 69.880 68.868 0.094 0.000 0.939 112 T HN 0.596 nan 8.240 nan 0.000 0.449 113 I N 4.133 124.722 120.570 0.031 0.000 2.362 113 I HA 0.328 4.496 4.170 -0.003 0.000 0.289 113 I C 0.097 176.227 176.117 0.021 0.000 0.994 113 I CA -1.025 60.288 61.300 0.021 0.000 1.158 113 I CB 1.334 39.336 38.000 0.003 0.000 1.315 113 I HN 0.465 nan 8.210 nan 0.000 0.451 114 I N 5.802 126.391 120.570 0.032 0.000 2.598 114 I HA 0.090 4.258 4.170 -0.003 0.000 0.284 114 I C 0.664 176.797 176.117 0.026 0.000 1.140 114 I CA 0.571 61.893 61.300 0.037 0.000 1.420 114 I CB 0.247 38.274 38.000 0.044 0.000 1.387 114 I HN 0.515 nan 8.210 nan 0.000 0.553 115 T N 7.176 121.744 114.554 0.024 0.000 2.841 115 T HA 0.420 4.768 4.350 -0.003 0.000 0.283 115 T C -0.213 174.524 174.700 0.060 0.000 1.000 115 T CA -0.681 61.435 62.100 0.027 0.000 0.977 115 T CB 1.763 70.616 68.868 -0.025 0.000 0.979 115 T HN 0.430 nan 8.240 nan 0.000 0.446 116 Q N 1.486 121.335 119.800 0.082 0.000 2.316 116 Q HA 0.508 4.846 4.340 -0.003 0.000 0.264 116 Q C -0.721 175.339 176.000 0.101 0.000 0.987 116 Q CA -0.675 55.174 55.803 0.077 0.000 0.852 116 Q CB 1.731 30.501 28.738 0.053 0.000 1.287 116 Q HN 0.497 nan 8.270 nan 0.000 0.448 117 T N 3.259 117.852 114.554 0.064 0.000 2.756 117 T HA 0.447 4.795 4.350 -0.003 0.000 0.290 117 T C 0.108 174.780 174.700 -0.046 0.000 0.985 117 T CA -0.486 61.595 62.100 -0.031 0.000 0.955 117 T CB 0.347 69.190 68.868 -0.042 0.000 0.930 117 T HN 0.371 nan 8.240 nan 0.000 0.451 118 I N 4.098 124.621 120.570 -0.079 0.000 2.496 118 I HA 0.381 4.549 4.170 -0.003 0.000 0.285 118 I C 0.514 176.610 176.117 -0.034 0.000 1.080 118 I CA -0.442 60.836 61.300 -0.038 0.000 1.404 118 I CB 0.687 38.663 38.000 -0.039 0.000 1.403 118 I HN 0.365 nan 8.210 nan 0.000 0.539 119 V N 1.661 121.591 119.914 0.027 0.000 3.126 119 V HA 0.554 4.672 4.120 -0.003 0.000 0.314 119 V C -0.648 175.505 176.094 0.097 0.000 1.138 119 V CA -0.962 61.376 62.300 0.063 0.000 1.034 119 V CB 1.969 33.863 31.823 0.119 0.000 1.075 119 V HN 0.615 nan 8.190 nan 0.000 0.442 120 D N 1.298 121.767 120.400 0.114 0.000 2.308 120 D HA 0.220 4.858 4.640 -0.003 0.000 0.251 120 D C 1.155 177.569 176.300 0.190 0.000 1.127 120 D CA -0.055 54.009 54.000 0.107 0.000 0.876 120 D CB 1.927 42.776 40.800 0.081 0.000 1.176 120 D HN 0.843 nan 8.370 nan 0.000 0.446 121 K N 2.613 123.050 120.400 0.062 0.000 2.280 121 K HA -0.085 4.233 4.320 -0.003 0.000 0.202 121 K C 0.359 176.972 176.600 0.021 0.000 1.047 121 K CA 0.824 57.073 56.287 -0.064 0.000 0.942 121 K CB 0.087 32.509 32.500 -0.130 0.000 0.739 121 K HN 0.133 nan 8.250 nan 0.000 0.457 122 N N 1.805 120.559 118.700 0.089 0.000 2.276 122 N HA -0.012 4.726 4.740 -0.003 0.000 0.212 122 N C -0.702 174.904 175.510 0.159 0.000 1.127 122 N CA 0.034 53.148 53.050 0.106 0.000 0.834 122 N CB 0.033 38.555 38.487 0.057 0.000 1.014 122 N HN 0.324 nan 8.380 nan 0.000 0.491 123 D N 1.808 122.361 120.400 0.255 0.000 2.455 123 D HA -0.007 4.631 4.640 -0.003 0.000 0.241 123 D C -1.318 175.058 176.300 0.128 0.000 1.138 123 D CA -1.133 52.958 54.000 0.152 0.000 0.877 123 D CB 1.738 42.595 40.800 0.096 0.000 1.187 123 D HN 0.077 nan 8.370 nan 0.000 0.451 124 P HA -0.050 nan 4.420 nan 0.000 0.226 124 P C 0.884 178.175 177.300 -0.015 0.000 1.153 124 P CA 0.543 63.662 63.100 0.031 0.000 0.777 124 P CB 0.095 31.804 31.700 0.014 0.000 0.794 125 A N -0.559 122.190 122.820 -0.119 0.000 2.019 125 A HA -0.131 4.186 4.320 -0.003 0.000 0.219 125 A C 1.760 179.208 177.584 -0.227 0.000 1.164 125 A CA 1.040 52.948 52.037 -0.215 0.000 0.644 125 A CB -1.627 17.158 19.000 -0.358 0.000 0.805 125 A HN 0.075 nan 8.150 nan 0.000 0.449 126 F N -0.258 119.691 119.950 -0.002 0.000 2.502 126 F HA -0.059 4.466 4.527 -0.003 0.000 0.298 126 F C 2.444 178.248 175.800 0.007 0.000 1.111 126 F CA 1.028 59.028 58.000 0.001 0.000 1.445 126 F CB -0.006 38.995 39.000 0.002 0.000 1.081 126 F HN 0.208 nan 8.300 nan 0.000 0.558 127 Q N -0.482 119.407 119.800 0.149 0.000 2.389 127 Q HA -0.002 4.336 4.340 -0.003 0.000 0.204 127 Q C 0.080 176.115 176.000 0.058 0.000 0.944 127 Q CA 0.601 56.461 55.803 0.095 0.000 0.908 127 Q CB -0.147 28.634 28.738 0.072 0.000 1.002 127 Q HN 0.260 nan 8.270 nan 0.000 0.493 128 N N 0.856 119.573 118.700 0.029 0.000 2.707 128 N HA 0.156 4.894 4.740 -0.003 0.000 0.249 128 N C -2.859 172.641 175.510 -0.016 0.000 1.299 128 N CA -1.587 51.469 53.050 0.010 0.000 0.769 128 N CB 1.225 39.712 38.487 -0.000 0.000 1.236 128 N HN -0.185 nan 8.380 nan 0.000 0.524 129 P HA 0.210 nan 4.420 nan 0.000 0.276 129 P C 0.014 177.298 177.300 -0.027 0.000 1.253 129 P CA -0.040 63.044 63.100 -0.027 0.000 0.766 129 P CB 1.007 32.706 31.700 -0.002 0.000 0.845 130 T N -0.871 113.655 114.554 -0.047 0.000 3.058 130 T HA 0.147 4.495 4.350 -0.003 0.000 0.278 130 T C 0.466 175.140 174.700 -0.044 0.000 0.974 130 T CA -0.241 61.837 62.100 -0.037 0.000 0.893 130 T CB 0.064 68.911 68.868 -0.035 0.000 1.138 130 T HN 0.194 nan 8.240 nan 0.000 0.529 131 K N 3.853 124.218 120.400 -0.057 0.000 2.262 131 K HA 0.452 4.770 4.320 -0.003 0.000 0.282 131 K C -3.011 173.548 176.600 -0.068 0.000 1.066 131 K CA -2.247 54.004 56.287 -0.060 0.000 0.901 131 K CB 0.564 33.023 32.500 -0.067 0.000 1.089 131 K HN 0.011 nan 8.250 nan 0.000 0.476 132 P HA 0.064 nan 4.420 nan 0.000 0.276 132 P C -1.100 176.128 177.300 -0.119 0.000 1.230 132 P CA -0.539 62.508 63.100 -0.087 0.000 0.776 132 P CB 1.110 32.764 31.700 -0.077 0.000 0.888 133 V N -0.818 119.001 119.914 -0.157 0.000 3.188 133 V HA 0.955 5.073 4.120 -0.003 0.000 0.305 133 V C 0.036 176.003 176.094 -0.213 0.000 1.232 133 V CA -0.091 62.106 62.300 -0.171 0.000 1.043 133 V CB 1.260 32.995 31.823 -0.147 0.000 1.068 133 V HN 0.969 nan 8.190 nan 0.000 0.439 134 G N 1.963 110.652 108.800 -0.185 0.000 2.693 134 G HA2 -0.055 3.903 3.960 -0.003 0.000 0.226 134 G HA3 -0.055 3.903 3.960 -0.003 0.000 0.226 134 G C -2.874 171.842 174.900 -0.307 0.000 1.354 134 G CA -0.165 44.834 45.100 -0.170 0.000 0.873 134 G HN 1.031 nan 8.290 nan 0.000 0.562 135 P HA 0.451 nan 4.420 nan 0.000 0.270 135 P C -0.276 176.626 177.300 -0.663 0.000 1.223 135 P CA -0.074 62.737 63.100 -0.481 0.000 0.785 135 P CB 0.196 31.465 31.700 -0.720 0.000 0.923 136 F N 1.457 121.233 119.950 -0.289 0.000 2.390 136 F HA 0.302 4.827 4.527 -0.003 0.000 0.361 136 F C 0.377 176.101 175.800 -0.125 0.000 1.124 136 F CA 0.286 58.209 58.000 -0.127 0.000 1.149 136 F CB 0.095 39.073 39.000 -0.036 0.000 1.160 136 F HN 0.236 nan 8.300 nan 0.000 0.501 137 Y N 0.961 121.440 120.300 0.299 0.000 2.568 137 Y HA 0.328 4.876 4.550 -0.003 0.000 0.327 137 Y C 0.261 176.327 175.900 0.277 0.000 1.163 137 Y CA -1.490 56.753 58.100 0.238 0.000 1.219 137 Y CB 0.642 39.218 38.460 0.193 0.000 1.308 137 Y HN 0.507 nan 8.280 nan 0.000 0.503 138 D N -0.969 119.640 120.400 0.349 0.000 2.377 138 D HA 0.035 4.673 4.640 -0.003 0.000 0.245 138 D C 0.835 177.168 176.300 0.055 0.000 1.196 138 D CA -0.417 53.726 54.000 0.239 0.000 0.962 138 D CB 0.475 41.355 40.800 0.133 0.000 1.127 138 D HN 0.724 nan 8.370 nan 0.000 0.471 139 E N -0.536 119.553 120.200 -0.186 0.000 2.085 139 E HA -0.305 4.043 4.350 -0.003 0.000 0.194 139 E C 1.580 177.882 176.600 -0.495 0.000 0.994 139 E CA 1.236 57.149 56.400 -0.811 0.000 0.801 139 E CB 0.071 29.414 29.700 -0.596 0.000 0.743 139 E HN 0.656 nan 8.360 nan 0.000 0.453 140 E N -0.698 119.352 120.200 -0.249 0.000 2.077 140 E HA -0.156 4.192 4.350 -0.003 0.000 0.193 140 E C 1.776 178.271 176.600 -0.174 0.000 0.989 140 E CA 1.630 57.920 56.400 -0.184 0.000 0.800 140 E CB 0.098 29.736 29.700 -0.104 0.000 0.746 140 E HN 0.235 nan 8.360 nan 0.000 0.452 141 T N 0.357 114.832 114.554 -0.132 0.000 2.851 141 T HA 0.039 4.387 4.350 -0.003 0.000 0.262 141 T C 1.868 176.401 174.700 -0.278 0.000 1.043 141 T CA 0.942 62.938 62.100 -0.172 0.000 1.140 141 T CB -0.154 68.668 68.868 -0.078 0.000 0.872 141 T HN 0.280 nan 8.240 nan 0.000 0.446 142 A N 2.233 124.936 122.820 -0.196 0.000 1.940 142 A HA -0.150 4.168 4.320 -0.003 0.000 0.219 142 A C 2.200 179.692 177.584 -0.153 0.000 1.176 142 A CA 1.464 53.419 52.037 -0.136 0.000 0.631 142 A CB -0.399 18.689 19.000 0.147 0.000 0.814 142 A HN 0.476 nan 8.150 nan 0.000 0.446 143 K N -0.953 119.299 120.400 -0.245 0.000 2.217 143 K HA -0.044 4.274 4.320 -0.003 0.000 0.202 143 K C 2.267 178.758 176.600 -0.180 0.000 1.051 143 K CA 0.901 57.064 56.287 -0.205 0.000 0.952 143 K CB -0.109 32.231 32.500 -0.266 0.000 0.736 143 K HN 0.395 nan 8.250 nan 0.000 0.453 144 R N 1.380 121.757 120.500 -0.204 0.000 2.075 144 R HA -0.018 4.320 4.340 -0.003 0.000 0.232 144 R C 2.239 178.383 176.300 -0.260 0.000 1.126 144 R CA 0.848 56.828 56.100 -0.200 0.000 0.963 144 R CB -0.181 30.008 30.300 -0.184 0.000 0.858 144 R HN 0.145 nan 8.270 nan 0.000 0.435 145 L N 0.140 121.148 121.223 -0.357 0.000 2.079 145 L HA -0.169 4.168 4.340 -0.003 0.000 0.210 145 L C 2.644 179.215 176.870 -0.497 0.000 1.081 145 L CA 1.308 55.807 54.840 -0.569 0.000 0.752 145 L CB -0.521 41.054 42.059 -0.807 0.000 0.896 145 L HN 0.286 nan 8.230 nan 0.000 0.433 146 A N 0.124 122.812 122.820 -0.221 0.000 1.873 146 A HA -0.180 4.138 4.320 -0.003 0.000 0.215 146 A C 2.400 179.930 177.584 -0.090 0.000 1.186 146 A CA 1.313 53.318 52.037 -0.052 0.000 0.616 146 A CB -0.404 18.620 19.000 0.039 0.000 0.823 146 A HN 0.298 nan 8.150 nan 0.000 0.442 147 R N -0.237 120.193 120.500 -0.116 0.000 2.073 147 R HA -0.126 4.212 4.340 -0.003 0.000 0.234 147 R C 2.044 178.274 176.300 -0.116 0.000 1.134 147 R CA 1.683 57.727 56.100 -0.093 0.000 0.952 147 R CB -0.361 29.883 30.300 -0.094 0.000 0.850 147 R HN 0.681 nan 8.270 nan 0.000 0.433 148 E N 0.213 120.306 120.200 -0.179 0.000 2.216 148 E HA -0.110 4.238 4.350 -0.003 0.000 0.192 148 E C 1.380 177.868 176.600 -0.187 0.000 0.988 148 E CA 0.860 57.155 56.400 -0.174 0.000 0.834 148 E CB 0.207 29.789 29.700 -0.198 0.000 0.772 148 E HN 0.273 nan 8.360 nan 0.000 0.479 149 K N -1.028 119.203 120.400 -0.281 0.000 2.380 149 K HA 0.161 4.479 4.320 -0.003 0.000 0.198 149 K C 0.769 177.354 176.600 -0.025 0.000 1.070 149 K CA 0.442 56.581 56.287 -0.247 0.000 1.040 149 K CB 1.524 33.622 32.500 -0.670 0.000 0.903 149 K HN 0.161 nan 8.250 nan 0.000 0.549 150 G N 1.247 110.049 108.800 0.004 0.000 2.132 150 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.234 150 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.234 150 G C -0.495 174.587 174.900 0.304 0.000 0.989 150 G CA -0.389 44.788 45.100 0.128 0.000 0.676 150 G HN 0.052 nan 8.290 nan 0.000 0.522 151 W N -0.030 121.280 121.300 0.016 0.000 2.183 151 W HA 0.734 5.392 4.660 -0.003 0.000 0.348 151 W C 0.516 177.061 176.519 0.044 0.000 1.257 151 W CA -1.511 55.853 57.345 0.033 0.000 1.324 151 W CB 0.287 29.764 29.460 0.028 0.000 1.144 151 W HN -0.037 nan 8.180 nan 0.000 0.622 152 I N 3.200 123.940 120.570 0.283 0.000 2.377 152 I HA 0.336 4.504 4.170 -0.003 0.000 0.293 152 I C 0.067 176.317 176.117 0.221 0.000 0.987 152 I CA -1.189 60.231 61.300 0.200 0.000 1.185 152 I CB 0.518 38.593 38.000 0.125 0.000 1.341 152 I HN 0.172 nan 8.210 nan 0.000 0.455 153 V N 3.811 123.883 119.914 0.262 0.000 3.001 153 V HA 0.773 4.891 4.120 -0.003 0.000 0.314 153 V C -0.678 175.625 176.094 0.347 0.000 1.099 153 V CA -0.806 61.695 62.300 0.336 0.000 0.989 153 V CB 2.592 34.680 31.823 0.442 0.000 1.040 153 V HN 0.782 nan 8.190 nan 0.000 0.434 154 K N 1.007 121.554 120.400 0.245 0.000 2.527 154 K HA 0.441 4.759 4.320 -0.003 0.000 0.260 154 K C -1.233 175.137 176.600 -0.383 0.000 0.937 154 K CA -0.747 55.530 56.287 -0.017 0.000 0.826 154 K CB 2.506 34.984 32.500 -0.037 0.000 1.359 154 K HN 0.813 nan 8.250 nan 0.000 0.434 155 E N 2.208 121.779 120.200 -1.049 0.000 2.376 155 E HA -0.033 4.315 4.350 -0.003 0.000 0.266 155 E C -1.116 175.231 176.600 -0.422 0.000 1.009 155 E CA 0.342 56.066 56.400 -1.128 0.000 0.902 155 E CB 0.834 29.784 29.700 -1.250 0.000 0.972 155 E HN 0.449 nan 8.360 nan 0.000 0.439 156 D N 1.959 122.240 120.400 -0.199 0.000 2.427 156 D HA 0.121 4.759 4.640 -0.003 0.000 0.226 156 D C -0.436 175.874 176.300 0.018 0.000 1.076 156 D CA -0.410 53.575 54.000 -0.024 0.000 0.849 156 D CB 0.189 41.057 40.800 0.113 0.000 1.052 156 D HN 0.373 nan 8.370 nan 0.000 0.515 157 S N 2.643 118.326 115.700 -0.028 0.000 3.419 157 S HA -0.193 4.275 4.470 -0.003 0.000 0.350 157 S C 1.319 175.893 174.600 -0.043 0.000 1.128 157 S CA 1.075 59.260 58.200 -0.024 0.000 0.999 157 S CB -1.656 61.550 63.200 0.009 0.000 0.923 157 S HN 1.173 nan 8.310 nan 0.000 0.522 158 G N 0.250 109.009 108.800 -0.067 0.000 2.155 158 G HA2 -0.363 3.595 3.960 -0.003 0.000 0.257 158 G HA3 -0.363 3.595 3.960 -0.003 0.000 0.257 158 G C 0.472 175.332 174.900 -0.067 0.000 0.983 158 G CA 0.691 45.752 45.100 -0.065 0.000 0.676 158 G HN 0.656 nan 8.290 nan 0.000 0.528 159 R N -0.142 120.308 120.500 -0.084 0.000 2.362 159 R HA 0.490 4.828 4.340 -0.003 0.000 0.227 159 R C 1.326 177.585 176.300 -0.070 0.000 0.905 159 R CA 0.754 56.723 56.100 -0.217 0.000 1.067 159 R CB 0.599 30.556 30.300 -0.571 0.000 1.078 159 R HN 1.274 nan 8.270 nan 0.000 0.516 160 G N -0.214 108.663 108.800 0.129 0.000 2.347 160 G HA2 -0.087 3.871 3.960 -0.003 0.000 0.341 160 G HA3 -0.087 3.871 3.960 -0.003 0.000 0.341 160 G C -1.922 173.163 174.900 0.309 0.000 1.287 160 G CA -1.146 44.145 45.100 0.318 0.000 0.984 160 G HN 0.080 nan 8.290 nan 0.000 0.526 161 W N 0.716 122.176 121.300 0.267 0.000 2.496 161 W HA 0.837 5.495 4.660 -0.003 0.000 0.327 161 W C 0.813 177.462 176.519 0.217 0.000 1.086 161 W CA -0.405 57.072 57.345 0.221 0.000 1.222 161 W CB 1.576 31.158 29.460 0.204 0.000 1.304 161 W HN 0.495 nan 8.180 nan 0.000 0.547 162 R N 1.805 122.486 120.500 0.302 0.000 2.698 162 R HA 0.373 4.711 4.340 -0.003 0.000 0.275 162 R C -0.389 176.013 176.300 0.169 0.000 1.001 162 R CA -1.487 54.709 56.100 0.160 0.000 0.896 162 R CB 2.505 32.702 30.300 -0.172 0.000 1.218 162 R HN 0.492 nan 8.270 nan 0.000 0.462 163 R N 1.206 121.799 120.500 0.155 0.000 2.698 163 R HA 0.086 4.424 4.340 -0.003 0.000 0.266 163 R C -0.230 176.033 176.300 -0.061 0.000 1.026 163 R CA 0.110 56.219 56.100 0.015 0.000 1.102 163 R CB 0.488 30.571 30.300 -0.361 0.000 0.978 163 R HN 0.417 nan 8.270 nan 0.000 0.436 164 V N 2.583 122.471 119.914 -0.044 0.000 2.555 164 V HA 0.684 4.802 4.120 -0.003 0.000 0.302 164 V C -0.076 175.967 176.094 -0.086 0.000 1.038 164 V CA -0.862 61.404 62.300 -0.057 0.000 0.887 164 V CB 1.436 33.248 31.823 -0.019 0.000 0.991 164 V HN 0.589 nan 8.190 nan 0.000 0.434 165 V N 1.101 120.956 119.914 -0.099 0.000 3.074 165 V HA 0.835 4.953 4.120 -0.003 0.000 0.314 165 V C -2.879 173.164 176.094 -0.085 0.000 1.117 165 V CA -2.814 59.429 62.300 -0.095 0.000 1.014 165 V CB 1.832 33.580 31.823 -0.125 0.000 1.057 165 V HN 0.731 nan 8.190 nan 0.000 0.438 166 P HA 0.259 nan 4.420 nan 0.000 0.271 166 P C -0.404 176.763 177.300 -0.222 0.000 1.218 166 P CA 0.123 63.102 63.100 -0.202 0.000 0.780 166 P CB 0.989 32.452 31.700 -0.396 0.000 0.901 167 S N 2.570 118.130 115.700 -0.232 0.000 2.217 167 S HA 0.355 4.823 4.470 -0.003 0.000 0.168 167 S C -2.271 172.194 174.600 -0.225 0.000 1.526 167 S CA -1.681 56.410 58.200 -0.183 0.000 1.150 167 S CB -0.642 62.490 63.200 -0.114 0.000 1.158 167 S HN 0.227 nan 8.310 nan 0.000 0.473 168 P HA 0.254 nan 4.420 nan 0.000 0.274 168 P C -0.617 176.593 177.300 -0.151 0.000 1.237 168 P CA -0.296 62.623 63.100 -0.301 0.000 0.793 168 P CB 0.507 31.945 31.700 -0.436 0.000 0.977 169 D N 1.510 121.845 120.400 -0.108 0.000 2.308 169 D HA 0.204 4.842 4.640 -0.003 0.000 0.251 169 D C -2.040 174.216 176.300 -0.073 0.000 1.127 169 D CA -2.084 51.871 54.000 -0.075 0.000 0.876 169 D CB 0.085 40.852 40.800 -0.055 0.000 1.176 169 D HN 0.167 nan 8.370 nan 0.000 0.446 170 P HA 0.088 nan 4.420 nan 0.000 0.276 170 P C -0.242 176.979 177.300 -0.131 0.000 1.235 170 P CA -0.363 62.665 63.100 -0.121 0.000 0.772 170 P CB 1.205 32.816 31.700 -0.147 0.000 0.871 171 K N 1.529 121.848 120.400 -0.134 0.000 2.244 171 K HA 0.323 4.640 4.320 -0.003 0.000 0.200 171 K C 1.247 177.750 176.600 -0.163 0.000 1.052 171 K CA 0.596 56.814 56.287 -0.115 0.000 0.980 171 K CB 0.041 32.501 32.500 -0.067 0.000 0.838 171 K HN 0.756 nan 8.250 nan 0.000 0.481 172 G N -0.223 108.421 108.800 -0.260 0.000 2.322 172 G HA2 0.313 4.271 3.960 -0.003 0.000 0.295 172 G HA3 0.313 4.271 3.960 -0.003 0.000 0.295 172 G C -1.970 172.658 174.900 -0.453 0.000 1.369 172 G CA -0.903 44.015 45.100 -0.304 0.000 0.821 172 G HN 0.144 nan 8.290 nan 0.000 0.536 173 H N -0.891 118.157 119.070 -0.037 0.000 2.469 173 H HA 0.453 5.007 4.556 -0.003 0.000 0.342 173 H C 1.340 176.658 175.328 -0.016 0.000 1.115 173 H CA -0.617 55.414 56.048 -0.027 0.000 1.204 173 H CB 2.380 32.121 29.762 -0.036 0.000 1.492 173 H HN 0.248 nan 8.280 nan 0.000 0.499 174 V N 2.059 122.036 119.914 0.105 0.000 2.392 174 V HA -0.232 3.886 4.120 -0.003 0.000 0.249 174 V C 1.016 177.146 176.094 0.060 0.000 1.059 174 V CA 1.888 64.225 62.300 0.062 0.000 1.051 174 V CB -0.267 31.584 31.823 0.046 0.000 0.658 174 V HN 0.782 nan 8.190 nan 0.000 0.455 175 E N -0.120 120.122 120.200 0.070 0.000 2.403 175 E HA 0.320 4.668 4.350 -0.003 0.000 0.188 175 E C 1.822 178.441 176.600 0.033 0.000 1.056 175 E CA 0.557 56.981 56.400 0.040 0.000 0.892 175 E CB -0.177 29.536 29.700 0.023 0.000 1.049 175 E HN 0.525 nan 8.360 nan 0.000 0.465 176 A N 1.122 123.978 122.820 0.060 0.000 1.917 176 A HA -0.295 4.023 4.320 -0.003 0.000 0.219 176 A C 1.908 179.507 177.584 0.025 0.000 1.182 176 A CA 1.582 53.645 52.037 0.044 0.000 0.633 176 A CB -0.267 18.773 19.000 0.068 0.000 0.819 176 A HN 0.265 nan 8.150 nan 0.000 0.448 177 E N -1.021 119.195 120.200 0.027 0.000 2.085 177 E HA -0.147 4.201 4.350 -0.003 0.000 0.194 177 E C 2.070 178.680 176.600 0.018 0.000 0.994 177 E CA 1.657 58.071 56.400 0.023 0.000 0.801 177 E CB -0.360 29.353 29.700 0.022 0.000 0.743 177 E HN 0.621 nan 8.360 nan 0.000 0.453 178 T N 1.332 115.894 114.554 0.015 0.000 2.812 178 T HA -0.065 4.283 4.350 -0.003 0.000 0.264 178 T C 2.027 176.731 174.700 0.006 0.000 1.042 178 T CA 0.656 62.763 62.100 0.011 0.000 1.140 178 T CB -0.154 68.721 68.868 0.012 0.000 0.870 178 T HN 0.079 nan 8.240 nan 0.000 0.445 179 I N 1.062 121.629 120.570 -0.004 0.000 2.118 179 I HA -0.236 3.932 4.170 -0.003 0.000 0.241 179 I C 2.637 178.751 176.117 -0.004 0.000 1.070 179 I CA 1.486 62.776 61.300 -0.016 0.000 1.327 179 I CB -0.305 37.666 38.000 -0.049 0.000 1.034 179 I HN 0.164 nan 8.210 nan 0.000 0.405 180 K N 0.936 121.338 120.400 0.004 0.000 2.097 180 K HA -0.189 4.129 4.320 -0.003 0.000 0.206 180 K C 2.165 178.776 176.600 0.019 0.000 1.049 180 K CA 1.160 57.456 56.287 0.015 0.000 0.933 180 K CB 0.114 32.629 32.500 0.025 0.000 0.717 180 K HN 0.130 nan 8.250 nan 0.000 0.442 181 K N 0.874 121.284 120.400 0.017 0.000 2.032 181 K HA -0.159 4.159 4.320 -0.003 0.000 0.209 181 K C 2.227 178.837 176.600 0.017 0.000 1.048 181 K CA 1.211 57.509 56.287 0.018 0.000 0.927 181 K CB -0.454 32.056 32.500 0.016 0.000 0.712 181 K HN 0.234 nan 8.250 nan 0.000 0.441 182 L N 0.728 121.959 121.223 0.014 0.000 2.017 182 L HA -0.185 4.152 4.340 -0.003 0.000 0.208 182 L C 2.531 179.411 176.870 0.016 0.000 1.073 182 L CA 0.889 55.737 54.840 0.014 0.000 0.745 182 L CB -0.591 41.474 42.059 0.010 0.000 0.894 182 L HN -0.104 nan 8.230 nan 0.000 0.432 183 V N -0.470 119.454 119.914 0.016 0.000 2.332 183 V HA -0.264 3.854 4.120 -0.003 0.000 0.248 183 V C 2.430 178.539 176.094 0.026 0.000 1.055 183 V CA 1.665 63.977 62.300 0.022 0.000 1.038 183 V CB -0.533 31.304 31.823 0.023 0.000 0.651 183 V HN 0.445 nan 8.190 nan 0.000 0.450 184 E N 0.048 120.264 120.200 0.026 0.000 2.333 184 E HA -0.115 4.233 4.350 -0.003 0.000 0.198 184 E C 1.863 178.477 176.600 0.023 0.000 1.007 184 E CA 0.561 56.978 56.400 0.028 0.000 0.845 184 E CB -0.144 29.573 29.700 0.028 0.000 0.766 184 E HN 0.481 nan 8.360 nan 0.000 0.507 185 R N -0.354 120.158 120.500 0.020 0.000 2.466 185 R HA 0.149 4.487 4.340 -0.003 0.000 0.279 185 R C 0.845 177.156 176.300 0.018 0.000 0.976 185 R CA 0.411 56.522 56.100 0.018 0.000 1.081 185 R CB 0.559 30.868 30.300 0.016 0.000 1.215 185 R HN 0.205 nan 8.270 nan 0.000 0.546 186 G N 0.741 109.553 108.800 0.020 0.000 2.159 186 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.256 186 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.256 186 G C 0.232 175.145 174.900 0.020 0.000 0.977 186 G CA 0.181 45.293 45.100 0.021 0.000 0.652 186 G HN 0.162 nan 8.290 nan 0.000 0.531 187 V N 1.374 121.300 119.914 0.019 0.000 2.607 187 V HA 0.475 4.593 4.120 -0.003 0.000 0.289 187 V C 1.110 177.215 176.094 0.019 0.000 1.053 187 V CA -0.444 61.867 62.300 0.018 0.000 0.996 187 V CB 1.593 33.426 31.823 0.017 0.000 0.995 187 V HN 0.296 nan 8.190 nan 0.000 0.476 188 I N 4.666 125.246 120.570 0.018 0.000 2.322 188 I HA 0.229 4.397 4.170 -0.003 0.000 0.292 188 I C -0.216 175.910 176.117 0.014 0.000 1.060 188 I CA 0.105 61.415 61.300 0.016 0.000 1.309 188 I CB 0.817 38.826 38.000 0.015 0.000 1.415 188 I HN 0.267 nan 8.210 nan 0.000 0.492 189 V N 7.812 127.732 119.914 0.009 0.000 2.547 189 V HA 0.422 4.540 4.120 -0.003 0.000 0.299 189 V C 0.103 176.199 176.094 0.003 0.000 1.040 189 V CA -0.612 61.692 62.300 0.005 0.000 0.913 189 V CB 2.045 33.865 31.823 -0.005 0.000 0.992 189 V HN 0.443 nan 8.190 nan 0.000 0.449 190 I N 4.094 124.673 120.570 0.015 0.000 2.312 190 I HA 0.740 4.908 4.170 -0.003 0.000 0.290 190 I C 0.291 176.412 176.117 0.006 0.000 1.008 190 I CA 0.226 61.546 61.300 0.032 0.000 1.226 190 I CB 1.299 39.343 38.000 0.074 0.000 1.371 190 I HN 0.779 nan 8.210 nan 0.000 0.468 191 A N 3.667 126.459 122.820 -0.048 0.000 2.593 191 A HA 0.675 4.993 4.320 -0.003 0.000 0.290 191 A C 0.349 177.817 177.584 -0.193 0.000 1.126 191 A CA -0.247 51.722 52.037 -0.112 0.000 0.695 191 A CB 1.587 20.495 19.000 -0.154 0.000 1.290 191 A HN 0.662 nan 8.150 nan 0.000 0.414 192 S N -0.999 114.567 115.700 -0.223 0.000 3.587 192 S HA -0.140 4.328 4.470 -0.003 0.000 0.337 192 S C 0.823 175.283 174.600 -0.233 0.000 1.119 192 S CA 1.313 59.392 58.200 -0.201 0.000 0.976 192 S CB -1.598 61.418 63.200 -0.307 0.000 0.922 192 S HN 2.558 nan 8.310 nan 0.000 0.503 193 G N 0.238 108.860 108.800 -0.296 0.000 2.225 193 G HA2 0.453 4.411 3.960 -0.003 0.000 0.245 193 G HA3 0.453 4.411 3.960 -0.003 0.000 0.245 193 G C 1.353 176.029 174.900 -0.374 0.000 1.249 193 G CA 0.334 45.041 45.100 -0.655 0.000 0.919 193 G HN 1.850 nan 8.290 nan 0.000 0.486 194 G N 0.948 109.519 108.800 -0.382 0.000 2.168 194 G HA2 0.129 4.087 3.960 -0.003 0.000 0.263 194 G HA3 0.129 4.087 3.960 -0.003 0.000 0.263 194 G C 1.501 176.350 174.900 -0.084 0.000 0.977 194 G CA 1.057 46.082 45.100 -0.125 0.000 0.659 194 G HN 2.629 nan 8.290 nan 0.000 0.533 195 G N -1.762 106.979 108.800 -0.098 0.000 2.194 195 G HA2 0.445 4.403 3.960 -0.003 0.000 0.236 195 G HA3 0.445 4.403 3.960 -0.003 0.000 0.236 195 G C 1.496 176.408 174.900 0.020 0.000 0.987 195 G CA 0.662 45.746 45.100 -0.027 0.000 0.635 195 G HN 2.937 nan 8.290 nan 0.000 0.520 196 G N -2.088 106.712 108.800 0.000 0.000 2.746 196 G HA2 0.223 4.181 3.960 -0.003 0.000 0.685 196 G HA3 0.223 4.181 3.960 -0.003 0.000 0.685 196 G C -0.149 174.772 174.900 0.036 0.000 1.350 196 G CA -0.023 45.101 45.100 0.039 0.000 0.837 196 G HN 1.495 nan 8.290 nan 0.000 0.564 197 V N 2.701 122.642 119.914 0.046 0.000 2.508 197 V HA 0.372 4.490 4.120 -0.003 0.000 0.281 197 V C -1.459 174.662 176.094 0.044 0.000 1.041 197 V CA -0.565 61.761 62.300 0.044 0.000 1.016 197 V CB 1.379 33.230 31.823 0.048 0.000 0.984 197 V HN 0.637 nan 8.190 nan 0.000 0.478 198 P HA 0.254 nan 4.420 nan 0.000 0.271 198 P C -0.791 176.547 177.300 0.063 0.000 1.226 198 P CA 0.202 63.335 63.100 0.056 0.000 0.765 198 P CB 0.720 32.463 31.700 0.072 0.000 0.835 199 V N 2.140 122.087 119.914 0.055 0.000 3.049 199 V HA 0.744 4.862 4.120 -0.003 0.000 0.309 199 V C -0.372 175.744 176.094 0.037 0.000 1.148 199 V CA -1.234 61.091 62.300 0.040 0.000 0.990 199 V CB 2.026 33.865 31.823 0.027 0.000 1.039 199 V HN 0.477 nan 8.190 nan 0.000 0.430 200 I N 0.635 121.211 120.570 0.010 0.000 2.957 200 I HA 0.831 4.999 4.170 -0.003 0.000 0.310 200 I C -1.194 174.915 176.117 -0.013 0.000 1.063 200 I CA -1.195 60.100 61.300 -0.007 0.000 1.033 200 I CB 2.114 40.077 38.000 -0.062 0.000 1.230 200 I HN 0.639 nan 8.210 nan 0.000 0.447 201 L N 2.945 124.161 121.223 -0.012 0.000 2.296 201 L HA 0.586 4.924 4.340 -0.003 0.000 0.286 201 L C -0.658 176.201 176.870 -0.018 0.000 1.023 201 L CA 0.296 55.129 54.840 -0.011 0.000 0.812 201 L CB 0.979 43.035 42.059 -0.005 0.000 1.223 201 L HN 0.880 nan 8.230 nan 0.000 0.421 202 E N 3.657 123.846 120.200 -0.018 0.000 2.343 202 E HA 0.263 4.610 4.350 -0.003 0.000 0.286 202 E C -1.251 175.340 176.600 -0.014 0.000 0.915 202 E CA -0.446 55.942 56.400 -0.020 0.000 0.784 202 E CB 0.914 30.595 29.700 -0.032 0.000 1.251 202 E HN 0.672 nan 8.360 nan 0.000 0.407 203 D N 3.438 123.832 120.400 -0.011 0.000 2.723 203 D HA -0.201 4.437 4.640 -0.003 0.000 0.236 203 D C 0.740 177.037 176.300 -0.006 0.000 1.138 203 D CA 2.055 56.050 54.000 -0.008 0.000 0.676 203 D CB -1.355 39.439 40.800 -0.009 0.000 1.069 203 D HN 1.024 nan 8.370 nan 0.000 0.430 204 G N -0.791 108.007 108.800 -0.004 0.000 2.241 204 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.244 204 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.244 204 G C 0.056 174.956 174.900 -0.001 0.000 0.998 204 G CA 0.427 45.526 45.100 -0.002 0.000 0.621 204 G HN 0.485 nan 8.290 nan 0.000 0.519 205 E N 0.434 120.632 120.200 -0.003 0.000 2.187 205 E HA 0.531 4.879 4.350 -0.003 0.000 0.268 205 E C -0.150 176.449 176.600 -0.003 0.000 0.896 205 E CA -1.057 55.342 56.400 -0.002 0.000 0.766 205 E CB 1.758 31.457 29.700 -0.003 0.000 1.142 205 E HN 0.107 nan 8.360 nan 0.000 0.408 206 I N 3.124 123.695 120.570 0.002 0.000 2.496 206 I HA 0.108 4.276 4.170 -0.003 0.000 0.285 206 I C 0.106 176.225 176.117 0.004 0.000 1.080 206 I CA 0.268 61.570 61.300 0.004 0.000 1.404 206 I CB 0.180 38.187 38.000 0.010 0.000 1.403 206 I HN 0.387 nan 8.210 nan 0.000 0.539 207 K N 4.254 124.654 120.400 0.000 0.000 2.443 207 K HA 0.485 4.803 4.320 -0.003 0.000 0.252 207 K C 0.039 176.643 176.600 0.006 0.000 0.933 207 K CA -0.695 55.592 56.287 -0.000 0.000 0.792 207 K CB 2.255 34.746 32.500 -0.015 0.000 1.185 207 K HN 0.740 nan 8.250 nan 0.000 0.425 208 G N 1.062 109.872 108.800 0.017 0.000 2.491 208 G HA2 0.382 4.340 3.960 -0.003 0.000 0.242 208 G HA3 0.382 4.340 3.960 -0.003 0.000 0.242 208 G C -0.142 174.774 174.900 0.027 0.000 1.266 208 G CA -0.356 44.761 45.100 0.029 0.000 0.844 208 G HN 0.372 nan 8.290 nan 0.000 0.571 209 V N -0.626 119.317 119.914 0.049 0.000 2.914 209 V HA 0.640 4.758 4.120 -0.003 0.000 0.314 209 V C -0.378 175.771 176.094 0.091 0.000 1.084 209 V CA -1.341 60.998 62.300 0.065 0.000 0.963 209 V CB 2.181 34.050 31.823 0.076 0.000 1.025 209 V HN 0.747 nan 8.190 nan 0.000 0.432 210 E N 2.603 122.854 120.200 0.085 0.000 2.052 210 E HA 0.688 5.036 4.350 -0.003 0.000 0.283 210 E C -0.022 176.610 176.600 0.054 0.000 1.071 210 E CA 0.032 56.459 56.400 0.046 0.000 0.851 210 E CB 1.334 31.034 29.700 -0.000 0.000 1.066 210 E HN 1.149 nan 8.360 nan 0.000 0.396 211 A N 2.439 125.278 122.820 0.031 0.000 2.564 211 A HA 0.564 4.882 4.320 -0.003 0.000 0.291 211 A C -1.396 176.171 177.584 -0.027 0.000 1.102 211 A CA -0.640 51.397 52.037 -0.001 0.000 0.660 211 A CB 1.406 20.431 19.000 0.043 0.000 1.283 211 A HN 0.281 nan 8.150 nan 0.000 0.430 212 V N 1.078 120.958 119.914 -0.057 0.000 2.495 212 V HA 0.489 4.606 4.120 -0.003 0.000 0.298 212 V C -0.523 175.538 176.094 -0.056 0.000 1.031 212 V CA -0.242 62.028 62.300 -0.050 0.000 0.871 212 V CB 1.431 33.220 31.823 -0.056 0.000 0.988 212 V HN 0.646 nan 8.190 nan 0.000 0.432 213 I N 3.445 123.990 120.570 -0.042 0.000 2.412 213 I HA 0.299 4.467 4.170 -0.003 0.000 0.296 213 I C 0.308 176.401 176.117 -0.040 0.000 0.987 213 I CA -0.446 60.825 61.300 -0.048 0.000 1.180 213 I CB 1.521 39.499 38.000 -0.036 0.000 1.340 213 I HN 0.620 nan 8.210 nan 0.000 0.455 214 D N 5.779 126.154 120.400 -0.041 0.000 2.450 214 D HA -0.059 4.579 4.640 -0.003 0.000 0.247 214 D C 0.884 177.172 176.300 -0.021 0.000 1.162 214 D CA 0.063 54.046 54.000 -0.028 0.000 0.879 214 D CB 1.198 41.985 40.800 -0.022 0.000 1.163 214 D HN 0.566 nan 8.370 nan 0.000 0.472 215 K N 3.074 123.461 120.400 -0.021 0.000 2.288 215 K HA -0.081 4.237 4.320 -0.003 0.000 0.201 215 K C 0.934 177.543 176.600 0.015 0.000 1.048 215 K CA 0.981 57.255 56.287 -0.022 0.000 0.956 215 K CB 0.350 32.822 32.500 -0.048 0.000 0.746 215 K HN 0.224 nan 8.250 nan 0.000 0.461 216 D N 0.991 121.412 120.400 0.034 0.000 2.162 216 D HA -0.003 4.635 4.640 -0.003 0.000 0.205 216 D C 1.961 178.321 176.300 0.099 0.000 0.964 216 D CA 0.934 55.007 54.000 0.122 0.000 0.847 216 D CB -0.020 40.837 40.800 0.095 0.000 0.988 216 D HN 0.181 nan 8.370 nan 0.000 0.480 217 L N 1.054 122.288 121.223 0.020 0.000 2.042 217 L HA -0.163 4.175 4.340 -0.003 0.000 0.210 217 L C 2.581 179.405 176.870 -0.077 0.000 1.076 217 L CA 1.244 56.059 54.840 -0.041 0.000 0.749 217 L CB -0.466 41.568 42.059 -0.042 0.000 0.893 217 L HN -0.028 nan 8.230 nan 0.000 0.432 218 A N 0.206 123.004 122.820 -0.037 0.000 1.969 218 A HA -0.051 4.267 4.320 -0.003 0.000 0.218 218 A C 2.400 180.001 177.584 0.028 0.000 1.169 218 A CA 1.436 53.468 52.037 -0.009 0.000 0.635 218 A CB -1.034 17.992 19.000 0.044 0.000 0.810 218 A HN 0.439 nan 8.150 nan 0.000 0.445 219 G N -0.548 108.253 108.800 0.002 0.000 2.408 219 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.217 219 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.217 219 G C 1.490 176.219 174.900 -0.286 0.000 1.150 219 G CA 0.998 46.102 45.100 0.007 0.000 0.776 219 G HN 0.497 nan 8.290 nan 0.000 0.542 220 E N 0.805 120.662 120.200 -0.571 0.000 2.110 220 E HA -0.121 4.227 4.350 -0.003 0.000 0.193 220 E C 2.226 178.512 176.600 -0.522 0.000 0.988 220 E CA 0.773 56.597 56.400 -0.959 0.000 0.804 220 E CB -0.079 29.156 29.700 -0.775 0.000 0.745 220 E HN 0.170 nan 8.360 nan 0.000 0.458 221 K N 0.646 120.869 120.400 -0.294 0.000 2.148 221 K HA -0.117 4.200 4.320 -0.003 0.000 0.204 221 K C 2.212 178.735 176.600 -0.129 0.000 1.050 221 K CA 0.353 56.508 56.287 -0.221 0.000 0.942 221 K CB -0.568 31.827 32.500 -0.174 0.000 0.724 221 K HN 0.176 nan 8.250 nan 0.000 0.446 222 L N 1.160 122.370 121.223 -0.021 0.000 2.083 222 L HA -0.065 4.273 4.340 -0.003 0.000 0.209 222 L C 2.118 178.895 176.870 -0.155 0.000 1.083 222 L CA 1.800 56.605 54.840 -0.057 0.000 0.752 222 L CB -0.705 41.277 42.059 -0.128 0.000 0.899 222 L HN 0.121 nan 8.230 nan 0.000 0.433 223 A N -0.866 121.800 122.820 -0.258 0.000 1.930 223 A HA -0.188 4.130 4.320 -0.003 0.000 0.217 223 A C 2.144 179.528 177.584 -0.335 0.000 1.175 223 A CA 1.653 53.540 52.037 -0.250 0.000 0.627 223 A CB -0.539 18.190 19.000 -0.452 0.000 0.815 223 A HN 0.617 nan 8.150 nan 0.000 0.443 224 E N -0.207 119.620 120.200 -0.622 0.000 2.047 224 E HA -0.203 4.145 4.350 -0.003 0.000 0.191 224 E C 1.948 178.316 176.600 -0.387 0.000 0.987 224 E CA 1.351 57.079 56.400 -1.120 0.000 0.799 224 E CB -0.227 28.792 29.700 -1.135 0.000 0.752 224 E HN 0.731 nan 8.360 nan 0.000 0.449 225 E N 0.386 120.468 120.200 -0.197 0.000 2.160 225 E HA -0.156 4.192 4.350 -0.003 0.000 0.195 225 E C 1.992 178.593 176.600 0.002 0.000 0.991 225 E CA 1.434 57.806 56.400 -0.046 0.000 0.810 225 E CB 0.048 29.747 29.700 -0.002 0.000 0.742 225 E HN 0.228 nan 8.360 nan 0.000 0.466 226 V N -2.315 117.592 119.914 -0.011 0.000 3.596 226 V HA 0.212 4.330 4.120 -0.003 0.000 0.289 226 V C -0.092 176.060 176.094 0.097 0.000 1.336 226 V CA 0.013 62.334 62.300 0.035 0.000 1.137 226 V CB -0.611 31.222 31.823 0.017 0.000 0.966 226 V HN 0.167 nan 8.190 nan 0.000 0.428 227 N N 0.632 119.421 118.700 0.148 0.000 2.740 227 N HA -0.153 4.585 4.740 -0.003 0.000 0.248 227 N C 0.273 175.976 175.510 0.322 0.000 1.062 227 N CA 0.783 54.024 53.050 0.319 0.000 0.704 227 N CB -1.194 37.436 38.487 0.238 0.000 0.968 227 N HN 1.075 nan 8.380 nan 0.000 0.547 228 A N -0.416 122.586 122.820 0.302 0.000 2.386 228 A HA 0.194 4.512 4.320 -0.003 0.000 0.248 228 A C 1.110 179.015 177.584 0.534 0.000 1.082 228 A CA 0.075 52.309 52.037 0.327 0.000 0.789 228 A CB 0.417 19.553 19.000 0.228 0.000 1.025 228 A HN 0.345 nan 8.150 nan 0.000 0.490 229 D N 0.352 120.989 120.400 0.395 0.000 2.183 229 D HA 0.109 4.747 4.640 -0.003 0.000 0.205 229 D C 0.172 176.789 176.300 0.528 0.000 0.962 229 D CA 1.387 55.622 54.000 0.392 0.000 0.849 229 D CB 0.171 41.119 40.800 0.247 0.000 0.978 229 D HN 0.529 nan 8.370 nan 0.000 0.488 230 I N 0.137 120.947 120.570 0.400 0.000 2.545 230 I HA 0.248 4.416 4.170 -0.003 0.000 0.292 230 I C -1.211 174.872 176.117 -0.056 0.000 1.040 230 I CA -1.039 60.410 61.300 0.248 0.000 1.068 230 I CB 2.666 40.754 38.000 0.147 0.000 1.251 230 I HN -0.271 nan 8.210 nan 0.000 0.424 231 F N 7.699 127.337 119.950 -0.520 0.000 2.427 231 F HA 0.635 5.160 4.527 -0.003 0.000 0.348 231 F C -0.799 174.795 175.800 -0.344 0.000 1.125 231 F CA -0.921 56.656 58.000 -0.704 0.000 0.989 231 F CB 1.473 39.644 39.000 -1.381 0.000 1.165 231 F HN 0.393 nan 8.300 nan 0.000 0.442 232 M N 8.339 127.558 119.600 -0.635 0.000 2.181 232 M HA 0.551 5.029 4.480 -0.003 0.000 0.323 232 M C -1.750 174.149 176.300 -0.667 0.000 1.004 232 M CA -0.390 54.577 55.300 -0.555 0.000 0.941 232 M CB 1.038 33.458 32.600 -0.301 0.000 1.579 232 M HN 0.560 nan 8.290 nan 0.000 0.427 233 I N 6.309 126.501 120.570 -0.629 0.000 2.325 233 I HA 0.284 4.452 4.170 -0.003 0.000 0.291 233 I C -0.878 175.074 176.117 -0.274 0.000 1.019 233 I CA -0.486 60.545 61.300 -0.448 0.000 1.302 233 I CB 0.901 38.658 38.000 -0.405 0.000 1.401 233 I HN 0.638 nan 8.210 nan 0.000 0.485 234 L N 6.507 127.599 121.223 -0.219 0.000 2.287 234 L HA 0.524 4.862 4.340 -0.003 0.000 0.287 234 L C 0.155 176.915 176.870 -0.183 0.000 1.022 234 L CA -0.076 54.658 54.840 -0.178 0.000 0.814 234 L CB 1.620 43.588 42.059 -0.151 0.000 1.217 234 L HN 0.614 nan 8.230 nan 0.000 0.420 235 T N -0.872 113.554 114.554 -0.213 0.000 2.604 235 T HA 0.230 4.578 4.350 -0.003 0.000 0.267 235 T C -0.238 174.202 174.700 -0.434 0.000 0.923 235 T CA -0.274 61.685 62.100 -0.235 0.000 1.077 235 T CB 1.462 70.240 68.868 -0.151 0.000 1.392 235 T HN 0.731 nan 8.240 nan 0.000 0.531 236 D N 0.608 120.797 120.400 -0.353 0.000 2.368 236 D HA 0.216 4.854 4.640 -0.003 0.000 0.218 236 D C 0.448 176.660 176.300 -0.147 0.000 1.112 236 D CA -0.076 53.661 54.000 -0.438 0.000 0.834 236 D CB -0.423 40.269 40.800 -0.180 0.000 0.953 236 D HN 0.427 nan 8.370 nan 0.000 0.505 237 V N -3.158 116.710 119.914 -0.076 0.000 3.040 237 V HA 0.565 4.683 4.120 -0.003 0.000 0.312 237 V C -0.605 175.509 176.094 0.033 0.000 1.115 237 V CA -1.249 61.091 62.300 0.067 0.000 0.998 237 V CB 1.707 33.663 31.823 0.220 0.000 1.042 237 V HN -0.098 nan 8.190 nan 0.000 0.433 238 N N 1.466 120.108 118.700 -0.097 0.000 3.324 238 N HA 0.621 5.359 4.740 -0.003 0.000 0.302 238 N C 0.145 175.676 175.510 0.034 0.000 1.360 238 N CA 1.271 54.291 53.050 -0.049 0.000 1.190 238 N CB 0.100 38.492 38.487 -0.159 0.000 1.462 238 N HN 1.524 nan 8.380 nan 0.000 0.532 239 G N -0.312 108.583 108.800 0.159 0.000 2.250 239 G HA2 0.342 4.300 3.960 -0.003 0.000 0.252 239 G HA3 0.342 4.300 3.960 -0.003 0.000 0.252 239 G C -1.660 173.418 174.900 0.296 0.000 1.325 239 G CA -0.352 44.876 45.100 0.213 0.000 1.091 239 G HN 0.504 nan 8.290 nan 0.000 0.476 240 A N -0.760 122.187 122.820 0.211 0.000 2.342 240 A HA 1.062 5.380 4.320 -0.003 0.000 0.323 240 A C 0.180 177.786 177.584 0.036 0.000 1.125 240 A CA 0.715 52.793 52.037 0.068 0.000 0.785 240 A CB 1.375 20.252 19.000 -0.204 0.000 1.221 240 A HN 2.486 nan 8.150 nan 0.000 0.463 241 A N 2.003 124.716 122.820 -0.179 0.000 2.374 241 A HA 0.725 5.043 4.320 -0.003 0.000 0.317 241 A C -0.502 176.896 177.584 -0.310 0.000 1.094 241 A CA -0.568 51.144 52.037 -0.541 0.000 0.765 241 A CB 0.705 18.942 19.000 -1.272 0.000 1.268 241 A HN 0.840 nan 8.150 nan 0.000 0.438 242 L N 1.289 122.219 121.223 -0.489 0.000 2.371 242 L HA 0.268 4.606 4.340 -0.003 0.000 0.272 242 L C -0.375 176.278 176.870 -0.361 0.000 1.124 242 L CA -0.392 53.959 54.840 -0.815 0.000 0.816 242 L CB -0.048 41.393 42.059 -1.030 0.000 1.129 242 L HN 0.844 nan 8.230 nan 0.000 0.448 243 Y N 0.835 121.131 120.300 -0.008 0.000 3.108 243 Y HA -0.300 4.248 4.550 -0.004 0.000 0.208 243 Y C 0.198 176.063 175.900 -0.059 0.000 1.245 243 Y CA 0.292 58.401 58.100 0.015 0.000 1.171 243 Y CB -2.801 35.635 38.460 -0.041 0.000 1.331 243 Y HN 0.436 nan 8.280 nan 0.000 0.534 244 Y N 1.151 121.389 120.300 -0.104 0.000 2.811 244 Y HA 0.285 4.833 4.550 -0.003 0.000 0.334 244 Y C 1.470 177.349 175.900 -0.036 0.000 1.247 244 Y CA 1.225 59.240 58.100 -0.141 0.000 1.526 244 Y CB 0.555 38.930 38.460 -0.142 0.000 1.284 244 Y HN 0.594 nan 8.280 nan 0.000 0.586 245 G N 3.215 111.598 108.800 -0.695 0.000 2.168 245 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.263 245 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.263 245 G C 0.198 174.982 174.900 -0.193 0.000 0.977 245 G CA 0.715 45.513 45.100 -0.503 0.000 0.659 245 G HN 1.185 nan 8.290 nan 0.000 0.533 246 T N -3.566 110.920 114.554 -0.113 0.000 2.919 246 T HA 0.669 5.017 4.350 -0.003 0.000 0.282 246 T C 0.968 175.639 174.700 -0.048 0.000 1.020 246 T CA 0.243 62.312 62.100 -0.051 0.000 0.994 246 T CB 1.553 70.420 68.868 -0.002 0.000 1.180 246 T HN 0.106 nan 8.240 nan 0.000 0.566 247 E N -0.136 120.035 120.200 -0.049 0.000 2.418 247 E HA -0.001 4.347 4.350 -0.003 0.000 0.197 247 E C 1.193 177.758 176.600 -0.060 0.000 1.026 247 E CA 0.570 56.942 56.400 -0.047 0.000 0.862 247 E CB -0.064 29.606 29.700 -0.050 0.000 0.799 247 E HN 0.561 nan 8.360 nan 0.000 0.518 248 K N 1.336 121.682 120.400 -0.091 0.000 2.410 248 K HA 0.078 4.396 4.320 -0.003 0.000 0.200 248 K C 0.065 176.654 176.600 -0.018 0.000 1.023 248 K CA -0.122 56.082 56.287 -0.138 0.000 1.149 248 K CB 0.257 32.490 32.500 -0.444 0.000 0.859 248 K HN 0.093 nan 8.250 nan 0.000 0.514 249 E N 2.367 122.563 120.200 -0.006 0.000 2.480 249 E HA -0.126 4.222 4.350 -0.003 0.000 0.258 249 E C -0.687 175.872 176.600 -0.068 0.000 0.984 249 E CA 0.314 56.686 56.400 -0.047 0.000 0.930 249 E CB 0.446 30.100 29.700 -0.076 0.000 0.936 249 E HN -0.037 nan 8.360 nan 0.000 0.466 250 Q N 4.870 124.573 119.800 -0.162 0.000 2.303 250 Q HA 0.251 4.589 4.340 -0.003 0.000 0.267 250 Q C -2.075 173.777 176.000 -0.247 0.000 1.011 250 Q CA -0.464 55.269 55.803 -0.117 0.000 0.740 250 Q CB 0.689 29.397 28.738 -0.049 0.000 1.250 250 Q HN 0.485 nan 8.270 nan 0.000 0.458 251 W N 4.882 126.201 121.300 0.031 0.000 2.304 251 W HA 0.338 4.996 4.660 -0.003 0.000 0.313 251 W C -0.203 176.325 176.519 0.015 0.000 1.323 251 W CA -0.370 56.997 57.345 0.037 0.000 1.223 251 W CB 0.434 29.922 29.460 0.046 0.000 1.237 251 W HN 0.467 nan 8.180 nan 0.000 0.535 252 L N 4.895 126.210 121.223 0.153 0.000 2.416 252 L HA 0.291 4.629 4.340 -0.003 0.000 0.272 252 L C 1.215 178.171 176.870 0.144 0.000 1.161 252 L CA -0.165 54.739 54.840 0.107 0.000 0.845 252 L CB 0.388 42.490 42.059 0.071 0.000 1.119 252 L HN 0.601 nan 8.230 nan 0.000 0.464 253 R N 1.331 121.899 120.500 0.113 0.000 2.051 253 R HA 0.218 4.556 4.340 -0.003 0.000 0.121 253 R C -0.236 176.112 176.300 0.080 0.000 1.832 253 R CA -0.736 55.419 56.100 0.093 0.000 1.595 253 R CB 0.084 30.432 30.300 0.081 0.000 1.315 253 R HN 0.545 nan 8.270 nan 0.000 0.472 254 E N 1.802 122.045 120.200 0.072 0.000 2.299 254 E HA 0.165 4.513 4.350 -0.003 0.000 0.272 254 E C -1.504 175.147 176.600 0.085 0.000 1.043 254 E CA -0.097 56.344 56.400 0.069 0.000 0.895 254 E CB 1.048 30.783 29.700 0.059 0.000 1.011 254 E HN 0.131 nan 8.360 nan 0.000 0.432 255 V N 5.746 125.714 119.914 0.089 0.000 2.668 255 V HA 0.305 4.423 4.120 -0.003 0.000 0.304 255 V C -1.030 175.115 176.094 0.085 0.000 1.071 255 V CA -0.925 61.442 62.300 0.111 0.000 0.894 255 V CB 1.816 33.735 31.823 0.160 0.000 1.008 255 V HN 0.648 nan 8.190 nan 0.000 0.425 256 K N 3.867 124.308 120.400 0.069 0.000 2.258 256 K HA 0.208 4.526 4.320 -0.003 0.000 0.264 256 K C 0.890 177.513 176.600 0.038 0.000 1.007 256 K CA 0.080 56.395 56.287 0.045 0.000 0.941 256 K CB 1.918 34.434 32.500 0.027 0.000 0.966 256 K HN 0.577 nan 8.250 nan 0.000 0.480 257 V N 2.138 122.071 119.914 0.031 0.000 2.490 257 V HA -0.246 3.872 4.120 -0.003 0.000 0.250 257 V C 2.292 178.390 176.094 0.007 0.000 1.061 257 V CA 2.295 64.611 62.300 0.026 0.000 1.064 257 V CB -0.357 31.480 31.823 0.023 0.000 0.670 257 V HN 0.902 nan 8.190 nan 0.000 0.461 258 E N -0.578 119.618 120.200 -0.006 0.000 2.110 258 E HA -0.238 4.110 4.350 -0.003 0.000 0.193 258 E C 2.088 178.650 176.600 -0.063 0.000 0.988 258 E CA 1.539 57.924 56.400 -0.025 0.000 0.804 258 E CB -0.077 29.609 29.700 -0.023 0.000 0.745 258 E HN 0.673 nan 8.360 nan 0.000 0.458 259 E N 0.545 120.691 120.200 -0.089 0.000 2.072 259 E HA -0.169 4.179 4.350 -0.003 0.000 0.191 259 E C 2.181 178.600 176.600 -0.302 0.000 0.985 259 E CA 0.531 56.785 56.400 -0.244 0.000 0.801 259 E CB -0.393 29.202 29.700 -0.176 0.000 0.750 259 E HN 0.279 nan 8.360 nan 0.000 0.452 260 L N 1.418 122.636 121.223 -0.008 0.000 2.141 260 L HA -0.098 4.240 4.340 -0.003 0.000 0.209 260 L C 2.241 179.222 176.870 0.185 0.000 1.094 260 L CA 1.495 56.442 54.840 0.178 0.000 0.763 260 L CB -0.195 41.947 42.059 0.138 0.000 0.908 260 L HN -0.059 nan 8.230 nan 0.000 0.437 261 R N -0.693 119.854 120.500 0.079 0.000 2.115 261 R HA -0.118 4.220 4.340 -0.003 0.000 0.230 261 R C 2.128 178.519 176.300 0.152 0.000 1.111 261 R CA 1.200 57.370 56.100 0.117 0.000 0.976 261 R CB -0.125 30.203 30.300 0.046 0.000 0.870 261 R HN 0.432 nan 8.270 nan 0.000 0.445 262 K N -0.355 120.052 120.400 0.013 0.000 2.062 262 K HA -0.121 4.197 4.320 -0.003 0.000 0.205 262 K C 1.926 178.570 176.600 0.074 0.000 1.051 262 K CA 1.256 57.529 56.287 -0.024 0.000 0.941 262 K CB -0.188 32.209 32.500 -0.172 0.000 0.719 262 K HN 0.143 nan 8.250 nan 0.000 0.440 263 Y N 0.090 120.507 120.300 0.195 0.000 2.165 263 Y HA -0.262 4.287 4.550 -0.003 0.000 0.286 263 Y C 2.361 178.411 175.900 0.250 0.000 1.155 263 Y CA 0.850 59.082 58.100 0.221 0.000 1.164 263 Y CB -1.087 37.512 38.460 0.232 0.000 0.978 263 Y HN 0.141 nan 8.280 nan 0.000 0.513 264 Y N 1.688 122.248 120.300 0.432 0.000 2.128 264 Y HA -0.295 4.253 4.550 -0.004 0.000 0.284 264 Y C 2.398 178.379 175.900 0.134 0.000 1.154 264 Y CA 2.161 60.483 58.100 0.370 0.000 1.149 264 Y CB -0.423 38.236 38.460 0.331 0.000 0.976 264 Y HN 0.398 nan 8.280 nan 0.000 0.505 265 E N -0.481 119.807 120.200 0.148 0.000 2.268 265 E HA -0.190 4.158 4.350 -0.003 0.000 0.195 265 E C 1.628 178.170 176.600 -0.097 0.000 0.995 265 E CA 1.409 57.796 56.400 -0.022 0.000 0.836 265 E CB -0.448 29.288 29.700 0.061 0.000 0.763 265 E HN 0.626 nan 8.360 nan 0.000 0.491 266 E N 0.368 120.524 120.200 -0.074 0.000 2.268 266 E HA -0.049 4.299 4.350 -0.003 0.000 0.195 266 E C 1.115 177.475 176.600 -0.400 0.000 0.995 266 E CA 0.562 56.850 56.400 -0.187 0.000 0.836 266 E CB -0.032 29.600 29.700 -0.113 0.000 0.763 266 E HN 0.575 nan 8.360 nan 0.000 0.491 267 G N 0.536 109.084 108.800 -0.420 0.000 2.159 267 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.227 267 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.227 267 G C 0.559 175.130 174.900 -0.549 0.000 0.986 267 G CA 0.214 45.046 45.100 -0.447 0.000 0.651 267 G HN 0.331 nan 8.290 nan 0.000 0.523 268 H N -0.734 117.932 119.070 -0.674 0.000 2.489 268 H HA 0.065 4.619 4.556 -0.004 0.000 0.293 268 H C 0.477 175.382 175.328 -0.705 0.000 1.066 268 H CA 1.024 56.565 56.048 -0.845 0.000 1.305 268 H CB 0.010 28.937 29.762 -1.392 0.000 1.386 268 H HN 0.443 nan 8.280 nan 0.000 0.551 269 F N 1.730 121.673 119.950 -0.012 0.000 2.308 269 F HA 0.285 4.810 4.527 -0.004 0.000 0.370 269 F C 0.790 176.553 175.800 -0.061 0.000 1.100 269 F CA -1.147 56.837 58.000 -0.026 0.000 1.108 269 F CB 0.632 39.674 39.000 0.069 0.000 1.293 269 F HN -0.297 nan 8.300 nan 0.000 0.478 270 K N 1.629 122.062 120.400 0.054 0.000 2.489 270 K HA 0.243 4.561 4.320 -0.003 0.000 0.278 270 K C 1.216 177.830 176.600 0.022 0.000 1.000 270 K CA 0.254 56.542 56.287 0.003 0.000 1.012 270 K CB 0.940 33.434 32.500 -0.009 0.000 0.903 270 K HN 0.791 nan 8.250 nan 0.000 0.485 271 A N 3.748 126.568 122.820 -0.001 0.000 1.978 271 A HA -0.111 4.207 4.320 -0.003 0.000 0.220 271 A C 1.731 179.321 177.584 0.010 0.000 1.170 271 A CA 1.915 53.959 52.037 0.010 0.000 0.636 271 A CB -0.550 18.443 19.000 -0.011 0.000 0.810 271 A HN 0.901 nan 8.150 nan 0.000 0.448 272 G N -1.371 107.430 108.800 0.002 0.000 3.124 272 G HA2 0.302 4.260 3.960 -0.003 0.000 0.212 272 G HA3 0.302 4.260 3.960 -0.003 0.000 0.212 272 G C 0.853 175.752 174.900 -0.002 0.000 1.181 272 G CA 1.307 46.406 45.100 -0.001 0.000 0.803 272 G HN 0.884 nan 8.290 nan 0.000 0.529 273 S N -1.292 114.409 115.700 0.002 0.000 5.839 273 S HA 0.160 4.628 4.470 -0.003 0.000 0.120 273 S C 1.517 176.113 174.600 -0.008 0.000 1.161 273 S CA 0.475 58.667 58.200 -0.013 0.000 1.301 273 S CB -0.084 63.098 63.200 -0.031 0.000 2.063 273 S HN -0.011 nan 8.310 nan 0.000 0.666 274 M N 3.316 122.912 119.600 -0.008 0.000 2.349 274 M HA 0.393 4.871 4.480 -0.003 0.000 0.266 274 M C 1.862 178.207 176.300 0.076 0.000 1.076 274 M CA 1.662 56.966 55.300 0.007 0.000 1.126 274 M CB -1.201 31.405 32.600 0.011 0.000 1.392 274 M HN 0.646 nan 8.290 nan 0.000 0.440 275 G N 0.890 109.783 108.800 0.155 0.000 2.529 275 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.219 275 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.219 275 G C -1.021 174.020 174.900 0.234 0.000 1.177 275 G CA 0.846 46.108 45.100 0.271 0.000 0.773 275 G HN 0.405 nan 8.290 nan 0.000 0.573 276 P HA 0.067 nan 4.420 nan 0.000 0.223 276 P C 1.635 178.958 177.300 0.037 0.000 1.151 276 P CA 0.993 64.139 63.100 0.077 0.000 0.787 276 P CB 0.097 31.823 31.700 0.044 0.000 0.788 277 K N -0.674 119.734 120.400 0.012 0.000 2.116 277 K HA -0.008 4.310 4.320 -0.003 0.000 0.203 277 K C 1.886 178.456 176.600 -0.051 0.000 1.052 277 K CA 0.950 57.225 56.287 -0.020 0.000 0.952 277 K CB -0.686 31.774 32.500 -0.067 0.000 0.729 277 K HN 0.001 nan 8.250 nan 0.000 0.446 278 V N 1.820 121.667 119.914 -0.113 0.000 2.427 278 V HA -0.208 3.910 4.120 -0.003 0.000 0.248 278 V C 2.166 178.156 176.094 -0.173 0.000 1.051 278 V CA 1.197 63.375 62.300 -0.203 0.000 1.048 278 V CB -0.299 31.269 31.823 -0.425 0.000 0.666 278 V HN 0.235 nan 8.190 nan 0.000 0.456 279 L N 0.909 122.027 121.223 -0.176 0.000 2.042 279 L HA -0.122 4.216 4.340 -0.003 0.000 0.210 279 L C 2.419 179.226 176.870 -0.106 0.000 1.076 279 L CA 2.435 57.110 54.840 -0.274 0.000 0.749 279 L CB -0.791 41.144 42.059 -0.207 0.000 0.893 279 L HN 0.228 nan 8.230 nan 0.000 0.432 280 A N -0.701 122.117 122.820 -0.003 0.000 1.930 280 A HA -0.027 4.291 4.320 -0.003 0.000 0.217 280 A C 2.433 180.125 177.584 0.181 0.000 1.175 280 A CA 1.517 53.598 52.037 0.073 0.000 0.627 280 A CB -1.065 18.056 19.000 0.202 0.000 0.815 280 A HN 0.559 nan 8.150 nan 0.000 0.443 281 A N 0.036 122.967 122.820 0.186 0.000 1.933 281 A HA -0.059 4.259 4.320 -0.003 0.000 0.218 281 A C 2.088 179.770 177.584 0.163 0.000 1.175 281 A CA 1.449 53.620 52.037 0.223 0.000 0.628 281 A CB -0.586 18.462 19.000 0.080 0.000 0.814 281 A HN 0.497 nan 8.150 nan 0.000 0.444 282 I N -0.816 119.773 120.570 0.032 0.000 2.142 282 I HA -0.292 3.876 4.170 -0.003 0.000 0.240 282 I C 2.756 178.893 176.117 0.034 0.000 1.078 282 I CA 1.535 62.836 61.300 0.001 0.000 1.343 282 I CB -0.378 37.558 38.000 -0.107 0.000 1.046 282 I HN 0.276 nan 8.210 nan 0.000 0.405 283 R N -0.076 120.435 120.500 0.018 0.000 2.105 283 R HA -0.219 4.119 4.340 -0.003 0.000 0.239 283 R C 2.342 178.712 176.300 0.116 0.000 1.135 283 R CA 1.746 57.867 56.100 0.035 0.000 0.967 283 R CB -0.559 29.732 30.300 -0.015 0.000 0.861 283 R HN 0.249 nan 8.270 nan 0.000 0.442 284 F N 1.374 121.320 119.950 -0.007 0.000 2.134 284 F HA -0.171 4.355 4.527 -0.003 0.000 0.299 284 F C 1.964 177.890 175.800 0.210 0.000 1.097 284 F CA 1.182 59.218 58.000 0.061 0.000 1.264 284 F CB -0.014 39.008 39.000 0.037 0.000 1.001 284 F HN -0.113 nan 8.300 nan 0.000 0.479 285 I N 0.324 120.975 120.570 0.135 0.000 2.315 285 I HA -0.212 3.956 4.170 -0.003 0.000 0.248 285 I C 2.184 178.285 176.117 -0.026 0.000 1.117 285 I CA 1.248 62.558 61.300 0.016 0.000 1.404 285 I CB -1.445 36.600 38.000 0.076 0.000 1.071 285 I HN 0.257 nan 8.210 nan 0.000 0.419 286 E N -0.502 119.709 120.200 0.018 0.000 2.204 286 E HA -0.267 4.081 4.350 -0.003 0.000 0.194 286 E C 2.007 178.613 176.600 0.010 0.000 0.989 286 E CA 1.089 57.492 56.400 0.004 0.000 0.824 286 E CB -0.245 29.464 29.700 0.016 0.000 0.756 286 E HN 0.615 nan 8.360 nan 0.000 0.477 287 W N 0.448 121.649 121.300 -0.164 0.000 2.519 287 W HA -0.021 4.637 4.660 -0.003 0.000 0.266 287 W C 1.200 177.590 176.519 -0.216 0.000 1.253 287 W CA 1.562 58.801 57.345 -0.176 0.000 1.274 287 W CB 0.348 29.692 29.460 -0.194 0.000 1.114 287 W HN 0.078 nan 8.180 nan 0.000 0.596 288 G N -0.426 108.150 108.800 -0.374 0.000 2.227 288 G HA2 -0.096 3.862 3.960 -0.003 0.000 0.168 288 G HA3 -0.096 3.862 3.960 -0.003 0.000 0.168 288 G C 0.594 175.167 174.900 -0.544 0.000 1.006 288 G CA -0.409 44.342 45.100 -0.581 0.000 0.684 288 G HN 0.630 nan 8.290 nan 0.000 0.489 289 G N 0.297 108.777 108.800 -0.535 0.000 2.594 289 G HA2 0.465 4.423 3.960 -0.003 0.000 0.243 289 G HA3 0.465 4.423 3.960 -0.003 0.000 0.243 289 G C 0.858 175.665 174.900 -0.155 0.000 1.229 289 G CA 0.696 45.440 45.100 -0.593 0.000 0.843 289 G HN 0.681 nan 8.290 nan 0.000 0.578 290 E N -0.043 120.205 120.200 0.080 0.000 2.158 290 E HA 0.000 4.348 4.350 -0.003 0.000 0.191 290 E C 1.064 177.763 176.600 0.165 0.000 0.982 290 E CA 0.362 56.825 56.400 0.105 0.000 0.823 290 E CB 0.309 30.074 29.700 0.108 0.000 0.766 290 E HN 0.415 nan 8.360 nan 0.000 0.468 291 R N -0.197 120.487 120.500 0.306 0.000 2.579 291 R HA 0.560 4.898 4.340 -0.003 0.000 0.260 291 R C -2.035 174.489 176.300 0.372 0.000 1.103 291 R CA -0.088 56.173 56.100 0.268 0.000 0.942 291 R CB 2.016 32.421 30.300 0.174 0.000 1.251 291 R HN 0.140 nan 8.270 nan 0.000 0.450 292 A N 4.732 127.722 122.820 0.283 0.000 2.355 292 A HA 0.804 5.122 4.320 -0.003 0.000 0.324 292 A C -0.941 176.670 177.584 0.046 0.000 1.117 292 A CA -0.786 51.368 52.037 0.194 0.000 0.785 292 A CB 1.062 20.238 19.000 0.293 0.000 1.254 292 A HN 0.599 nan 8.150 nan 0.000 0.453 293 I N 1.466 121.986 120.570 -0.083 0.000 2.582 293 I HA 0.439 4.607 4.170 -0.003 0.000 0.292 293 I C -1.064 174.956 176.117 -0.162 0.000 1.066 293 I CA -0.313 60.924 61.300 -0.105 0.000 1.053 293 I CB 2.093 40.024 38.000 -0.115 0.000 1.241 293 I HN 0.476 nan 8.210 nan 0.000 0.421 294 I N 5.088 125.588 120.570 -0.116 0.000 2.418 294 I HA 0.790 4.958 4.170 -0.003 0.000 0.287 294 I C -0.141 175.934 176.117 -0.070 0.000 1.008 294 I CA -0.226 61.002 61.300 -0.121 0.000 1.104 294 I CB 1.790 39.728 38.000 -0.103 0.000 1.264 294 I HN 0.712 nan 8.210 nan 0.000 0.438 295 A N 4.802 127.573 122.820 -0.082 0.000 2.588 295 A HA 0.529 4.846 4.320 -0.003 0.000 0.290 295 A C -1.480 176.085 177.584 -0.033 0.000 1.136 295 A CA -0.567 51.447 52.037 -0.039 0.000 0.681 295 A CB 1.530 20.503 19.000 -0.045 0.000 1.282 295 A HN 0.695 nan 8.150 nan 0.000 0.421 296 H N 0.849 119.866 119.070 -0.089 0.000 2.646 296 H HA 0.217 4.771 4.556 -0.003 0.000 0.325 296 H C 1.228 176.503 175.328 -0.088 0.000 1.075 296 H CA 0.143 56.138 56.048 -0.088 0.000 1.421 296 H CB 1.501 31.204 29.762 -0.099 0.000 1.461 296 H HN 0.670 nan 8.280 nan 0.000 0.525 297 L N 4.764 125.949 121.223 -0.063 0.000 2.103 297 L HA -0.246 4.092 4.340 -0.003 0.000 0.215 297 L C 1.657 178.598 176.870 0.119 0.000 1.080 297 L CA 1.984 56.830 54.840 0.010 0.000 0.764 297 L CB -0.427 41.590 42.059 -0.070 0.000 0.890 297 L HN 0.727 nan 8.230 nan 0.000 0.435 298 E N -0.972 119.447 120.200 0.366 0.000 2.418 298 E HA -0.095 4.253 4.350 -0.003 0.000 0.197 298 E C 0.870 177.468 176.600 -0.003 0.000 1.026 298 E CA 0.479 56.928 56.400 0.082 0.000 0.862 298 E CB 0.066 29.731 29.700 -0.059 0.000 0.799 298 E HN 0.434 nan 8.360 nan 0.000 0.518 299 K N -0.182 120.224 120.400 0.009 0.000 2.618 299 K HA 0.281 4.599 4.320 -0.003 0.000 0.207 299 K C 1.017 177.596 176.600 -0.035 0.000 1.058 299 K CA 0.024 56.293 56.287 -0.030 0.000 1.086 299 K CB 1.183 33.659 32.500 -0.040 0.000 0.827 299 K HN -0.009 nan 8.250 nan 0.000 0.481 300 A N 0.840 123.637 122.820 -0.038 0.000 1.917 300 A HA -0.149 4.169 4.320 -0.003 0.000 0.219 300 A C 2.159 179.688 177.584 -0.091 0.000 1.182 300 A CA 1.721 53.715 52.037 -0.072 0.000 0.633 300 A CB -0.398 18.555 19.000 -0.079 0.000 0.819 300 A HN 0.098 nan 8.150 nan 0.000 0.448 301 V N -0.166 119.705 119.914 -0.072 0.000 2.453 301 V HA -0.200 3.918 4.120 -0.003 0.000 0.247 301 V C 2.481 178.541 176.094 -0.057 0.000 1.048 301 V CA 2.078 64.334 62.300 -0.075 0.000 1.049 301 V CB -0.600 31.196 31.823 -0.045 0.000 0.672 301 V HN 0.823 nan 8.190 nan 0.000 0.457 302 E N 0.622 120.796 120.200 -0.043 0.000 2.150 302 E HA -0.179 4.169 4.350 -0.003 0.000 0.193 302 E C 2.152 178.732 176.600 -0.033 0.000 0.985 302 E CA 1.215 57.597 56.400 -0.030 0.000 0.814 302 E CB -0.157 29.525 29.700 -0.031 0.000 0.752 302 E HN 0.556 nan 8.360 nan 0.000 0.466 303 A N 1.101 123.892 122.820 -0.048 0.000 1.898 303 A HA -0.123 4.195 4.320 -0.003 0.000 0.216 303 A C 2.122 179.672 177.584 -0.058 0.000 1.181 303 A CA 1.106 53.113 52.037 -0.049 0.000 0.620 303 A CB -0.603 18.361 19.000 -0.061 0.000 0.819 303 A HN 0.393 nan 8.150 nan 0.000 0.442 304 L N -0.341 120.822 121.223 -0.100 0.000 2.131 304 L HA -0.083 4.255 4.340 -0.003 0.000 0.210 304 L C 1.564 178.402 176.870 -0.053 0.000 1.092 304 L CA 2.080 56.835 54.840 -0.142 0.000 0.759 304 L CB -0.501 41.370 42.059 -0.314 0.000 0.903 304 L HN 0.279 nan 8.230 nan 0.000 0.435 305 E N 0.019 120.208 120.200 -0.018 0.000 2.502 305 E HA 0.218 4.566 4.350 -0.003 0.000 0.194 305 E C 1.514 178.137 176.600 0.038 0.000 1.062 305 E CA 0.616 57.042 56.400 0.044 0.000 0.867 305 E CB -0.333 29.395 29.700 0.045 0.000 0.888 305 E HN 0.505 nan 8.360 nan 0.000 0.510 306 G N 0.661 109.472 108.800 0.018 0.000 2.141 306 G HA2 -0.348 3.610 3.960 -0.003 0.000 0.231 306 G HA3 -0.348 3.610 3.960 -0.003 0.000 0.231 306 G C 0.973 175.884 174.900 0.019 0.000 0.984 306 G CA 0.507 45.621 45.100 0.024 0.000 0.660 306 G HN 0.337 nan 8.290 nan 0.000 0.525 307 K N -0.540 119.866 120.400 0.009 0.000 2.379 307 K HA 0.370 4.688 4.320 -0.003 0.000 0.194 307 K C 0.936 177.536 176.600 0.001 0.000 1.031 307 K CA 1.097 57.388 56.287 0.007 0.000 1.037 307 K CB 0.729 33.230 32.500 0.002 0.000 0.824 307 K HN 0.311 nan 8.250 nan 0.000 0.516 308 T N -1.083 113.469 114.554 -0.004 0.000 2.802 308 T HA 0.543 4.891 4.350 -0.003 0.000 0.311 308 T C -0.990 173.708 174.700 -0.003 0.000 1.405 308 T CA 0.109 62.204 62.100 -0.008 0.000 1.016 308 T CB 1.417 70.268 68.868 -0.027 0.000 1.352 308 T HN 0.401 nan 8.240 nan 0.000 0.498 309 G N 1.293 110.095 108.800 0.004 0.000 2.728 309 G HA2 -0.042 3.916 3.960 -0.003 0.000 0.294 309 G HA3 -0.042 3.916 3.960 -0.003 0.000 0.294 309 G C -0.497 174.431 174.900 0.047 0.000 1.342 309 G CA -0.248 44.864 45.100 0.019 0.000 0.866 309 G HN 1.009 nan 8.290 nan 0.000 0.534 310 T N 2.155 116.738 114.554 0.049 0.000 2.743 310 T HA 0.557 4.905 4.350 -0.003 0.000 0.293 310 T C -0.016 174.700 174.700 0.026 0.000 0.945 310 T CA -0.130 62.001 62.100 0.052 0.000 1.030 310 T CB 1.331 70.226 68.868 0.045 0.000 0.912 310 T HN 0.500 nan 8.240 nan 0.000 0.483 311 Q N 3.149 122.972 119.800 0.039 0.000 2.456 311 Q HA 0.332 4.670 4.340 -0.003 0.000 0.252 311 Q C -0.794 175.240 176.000 0.056 0.000 1.042 311 Q CA -0.387 55.440 55.803 0.041 0.000 0.766 311 Q CB 1.646 30.410 28.738 0.043 0.000 1.196 311 Q HN 0.441 nan 8.270 nan 0.000 0.504 312 V N 4.645 124.597 119.914 0.063 0.000 2.385 312 V HA 0.400 4.518 4.120 -0.003 0.000 0.269 312 V C 0.364 176.514 176.094 0.094 0.000 1.043 312 V CA -0.263 62.083 62.300 0.077 0.000 0.906 312 V CB 0.646 32.516 31.823 0.079 0.000 0.995 312 V HN 0.541 nan 8.190 nan 0.000 0.467 313 L N 6.628 127.896 121.223 0.076 0.000 2.303 313 L HA 0.631 4.969 4.340 -0.003 0.000 0.266 313 L C -2.209 174.690 176.870 0.049 0.000 1.011 313 L CA -2.104 52.777 54.840 0.068 0.000 0.818 313 L CB 2.374 44.467 42.059 0.055 0.000 1.326 313 L HN 0.387 nan 8.230 nan 0.000 0.435 314 P HA 0.000 nan 4.420 nan 0.000 0.216 314 P CA 0.000 63.106 63.100 0.010 0.000 0.800 314 P CB 0.000 31.693 31.700 -0.011 0.000 0.726