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 2tec_1_E DATA FIRST_RESID 1 DATA SEQUENCE YTPNDPYFSS RQYGPQKIQA PQAWDIAEGS GAKIAIVDTG VQSNHPDLAG DATA SEQUENCE KVVGGWDFVD NDSTPQNGNG HGTHCAGIAA AVTNNSTGIA GTAPKASILA DATA SEQUENCE VRVLDNSGSG TWTAVANGIT YAADQGAKVI SLSLGGTVGN SGLQQAVNYA DATA SEQUENCE WNKGSVVVAA AGNAGNTAPN YPAYYSNAIA VASTDQNDNK SSFSTYGSVV DATA SEQUENCE DVAAPGSWIY STYPTSTYAS LSGTSMATPH VAGVAGLLAS QGRSASNIRA DATA SEQUENCE AIENTADKIS GTGTYWAKGR VNAYKAVQY 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.959 175.900 0.098 0.000 1.272 1 Y CA 0.000 58.158 58.100 0.097 0.000 1.940 1 Y CB 0.000 38.530 38.460 0.117 0.000 1.050 2 T N 4.402 119.099 114.554 0.237 0.000 2.749 2 T HA 0.634 4.984 4.350 -0.001 0.000 0.287 2 T C -2.523 172.265 174.700 0.147 0.000 0.970 2 T CA -1.678 60.492 62.100 0.116 0.000 0.980 2 T CB 0.583 69.537 68.868 0.144 0.000 0.924 2 T HN 0.668 nan 8.240 nan 0.000 0.456 3 P HA 0.294 nan 4.420 nan 0.000 0.279 3 P C 0.170 177.405 177.300 -0.109 0.000 1.252 3 P CA -0.645 62.430 63.100 -0.043 0.000 0.811 3 P CB 0.845 32.453 31.700 -0.153 0.000 1.035 4 N N -0.423 118.253 118.700 -0.040 0.000 2.398 4 N HA -0.043 4.697 4.740 -0.001 0.000 0.188 4 N C -0.817 174.679 175.510 -0.024 0.000 1.122 4 N CA -0.395 52.645 53.050 -0.017 0.000 0.866 4 N CB -0.394 38.086 38.487 -0.013 0.000 0.970 4 N HN 0.272 nan 8.380 nan 0.000 0.462 5 D N 3.160 123.534 120.400 -0.043 0.000 2.502 5 D HA -0.020 4.620 4.640 -0.001 0.000 0.249 5 D C -1.144 175.150 176.300 -0.009 0.000 1.188 5 D CA -0.943 53.038 54.000 -0.030 0.000 0.890 5 D CB 0.985 41.791 40.800 0.009 0.000 1.140 5 D HN 0.228 nan 8.370 nan 0.000 0.505 6 P HA -0.223 nan 4.420 nan 0.000 0.218 6 P C 0.579 177.796 177.300 -0.138 0.000 1.148 6 P CA 1.418 64.372 63.100 -0.243 0.000 0.822 6 P CB 0.023 31.416 31.700 -0.512 0.000 0.784 7 Y N -2.914 117.437 120.300 0.084 0.000 2.490 7 Y HA 0.085 4.635 4.550 -0.001 0.000 0.281 7 Y C 2.292 178.297 175.900 0.174 0.000 1.174 7 Y CA -0.737 57.420 58.100 0.096 0.000 1.295 7 Y CB -0.536 38.000 38.460 0.127 0.000 1.062 7 Y HN -0.150 nan 8.280 nan 0.000 0.522 8 F N 1.496 121.542 119.950 0.160 0.000 2.051 8 F HA -0.286 4.241 4.527 -0.000 0.000 0.296 8 F C 2.552 178.423 175.800 0.118 0.000 1.122 8 F CA 2.040 60.125 58.000 0.142 0.000 1.201 8 F CB -0.424 38.650 39.000 0.122 0.000 0.978 8 F HN 0.011 nan 8.300 nan 0.000 0.472 9 S N -0.762 115.005 115.700 0.113 0.000 2.446 9 S HA -0.075 4.395 4.470 -0.001 0.000 0.225 9 S C 2.047 176.637 174.600 -0.016 0.000 1.016 9 S CA 0.648 58.817 58.200 -0.052 0.000 0.943 9 S CB -0.913 62.331 63.200 0.075 0.000 0.786 9 S HN 0.504 nan 8.310 nan 0.000 0.508 10 S N 2.185 117.919 115.700 0.055 0.000 2.395 10 S HA 0.153 4.622 4.470 -0.001 0.000 0.225 10 S C 1.897 176.490 174.600 -0.012 0.000 1.027 10 S CA 0.134 58.356 58.200 0.036 0.000 0.965 10 S CB -0.301 62.952 63.200 0.088 0.000 0.812 10 S HN 0.562 nan 8.310 nan 0.000 0.482 11 R N 0.114 120.608 120.500 -0.010 0.000 2.435 11 R HA 0.336 4.675 4.340 -0.001 0.000 0.221 11 R C 0.238 176.562 176.300 0.039 0.000 0.885 11 R CA -0.062 55.971 56.100 -0.112 0.000 1.018 11 R CB 0.353 30.329 30.300 -0.541 0.000 1.259 11 R HN 0.413 nan 8.270 nan 0.000 0.597 12 Q N 0.359 120.205 119.800 0.077 0.000 2.230 12 Q HA 0.140 4.480 4.340 -0.001 0.000 0.248 12 Q C -0.269 175.763 176.000 0.053 0.000 0.915 12 Q CA -0.136 55.720 55.803 0.088 0.000 0.900 12 Q CB 1.229 30.027 28.738 0.099 0.000 1.229 12 Q HN 0.275 nan 8.270 nan 0.000 0.439 13 Y N -1.045 119.238 120.300 -0.028 0.000 2.476 13 Y HA 0.383 4.933 4.550 -0.001 0.000 0.274 13 Y C 1.493 177.359 175.900 -0.056 0.000 1.120 13 Y CA 0.297 58.348 58.100 -0.080 0.000 1.214 13 Y CB -0.291 38.137 38.460 -0.053 0.000 1.285 13 Y HN 0.666 nan 8.280 nan 0.000 0.520 14 G N 2.424 110.865 108.800 -0.599 0.000 2.491 14 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.218 14 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.218 14 G C -0.678 174.131 174.900 -0.151 0.000 1.180 14 G CA 1.566 46.349 45.100 -0.529 0.000 0.774 14 G HN 0.389 nan 8.290 nan 0.000 0.562 15 P HA -0.057 nan 4.420 nan 0.000 0.217 15 P C 1.770 179.067 177.300 -0.005 0.000 1.150 15 P CA 1.306 64.480 63.100 0.124 0.000 0.832 15 P CB -0.032 31.864 31.700 0.327 0.000 0.787 16 Q N -0.599 119.179 119.800 -0.036 0.000 2.119 16 Q HA -0.113 4.226 4.340 -0.001 0.000 0.201 16 Q C 2.111 178.076 176.000 -0.058 0.000 0.972 16 Q CA 1.235 56.992 55.803 -0.075 0.000 0.847 16 Q CB -0.516 28.144 28.738 -0.130 0.000 0.903 16 Q HN 0.105 nan 8.270 nan 0.000 0.433 17 K N 0.690 121.075 120.400 -0.025 0.000 2.097 17 K HA -0.067 4.252 4.320 -0.001 0.000 0.205 17 K C 1.897 178.465 176.600 -0.053 0.000 1.050 17 K CA 1.098 57.377 56.287 -0.013 0.000 0.938 17 K CB -0.117 32.404 32.500 0.035 0.000 0.718 17 K HN 0.461 nan 8.250 nan 0.000 0.442 18 I N -1.482 119.042 120.570 -0.076 0.000 3.684 18 I HA 0.046 4.215 4.170 -0.001 0.000 0.304 18 I C -0.217 175.866 176.117 -0.056 0.000 1.278 18 I CA 0.160 61.421 61.300 -0.064 0.000 1.272 18 I CB -0.125 37.837 38.000 -0.063 0.000 1.029 18 I HN 0.068 nan 8.210 nan 0.000 0.458 19 Q N 0.309 120.052 119.800 -0.095 0.000 2.494 19 Q HA -0.264 4.076 4.340 -0.001 0.000 0.272 19 Q C 1.443 177.296 176.000 -0.246 0.000 1.145 19 Q CA 0.430 56.139 55.803 -0.156 0.000 0.943 19 Q CB -1.481 27.202 28.738 -0.091 0.000 1.338 19 Q HN 0.819 nan 8.270 nan 0.000 0.492 20 A N 0.037 122.673 122.820 -0.306 0.000 1.940 20 A HA -0.126 4.194 4.320 -0.001 0.000 0.219 20 A C -0.581 176.097 177.584 -1.510 0.000 1.176 20 A CA 1.811 53.497 52.037 -0.586 0.000 0.631 20 A CB -0.819 18.053 19.000 -0.214 0.000 0.814 20 A HN 0.380 nan 8.150 nan 0.000 0.446 21 P HA -0.160 nan 4.420 nan 0.000 0.215 21 P C 1.327 178.166 177.300 -0.769 0.000 1.157 21 P CA 1.534 63.789 63.100 -1.407 0.000 0.868 21 P CB -0.087 31.245 31.700 -0.613 0.000 0.788 22 Q N -0.491 118.990 119.800 -0.531 0.000 2.096 22 Q HA -0.116 4.223 4.340 -0.001 0.000 0.204 22 Q C 2.257 178.190 176.000 -0.112 0.000 0.982 22 Q CA 2.030 57.589 55.803 -0.407 0.000 0.850 22 Q CB -1.466 26.769 28.738 -0.839 0.000 0.901 22 Q HN 0.169 nan 8.270 nan 0.000 0.422 23 A N -0.222 122.539 122.820 -0.099 0.000 1.972 23 A HA -0.166 4.153 4.320 -0.001 0.000 0.219 23 A C 1.364 179.007 177.584 0.099 0.000 1.169 23 A CA 1.211 53.300 52.037 0.086 0.000 0.635 23 A CB -0.856 18.136 19.000 -0.013 0.000 0.810 23 A HN 0.496 nan 8.150 nan 0.000 0.446 24 W N 0.788 122.087 121.300 -0.002 0.000 2.465 24 W HA -0.025 4.634 4.660 -0.002 0.000 0.268 24 W C 1.028 177.625 176.519 0.131 0.000 1.242 24 W CA 0.588 57.925 57.345 -0.014 0.000 1.248 24 W CB -0.980 28.322 29.460 -0.264 0.000 1.118 24 W HN 0.401 nan 8.180 nan 0.000 0.587 25 D N 0.059 120.644 120.400 0.309 0.000 2.264 25 D HA -0.088 4.551 4.640 -0.001 0.000 0.208 25 D C 2.098 178.529 176.300 0.219 0.000 0.966 25 D CA 1.143 55.317 54.000 0.289 0.000 0.864 25 D CB -0.121 40.809 40.800 0.217 0.000 0.933 25 D HN 0.219 nan 8.370 nan 0.000 0.499 26 I N 0.099 120.793 120.570 0.207 0.000 2.512 26 I HA 0.072 4.242 4.170 -0.001 0.000 0.247 26 I C 0.833 177.039 176.117 0.149 0.000 1.094 26 I CA 0.339 61.730 61.300 0.152 0.000 1.427 26 I CB 0.251 38.323 38.000 0.121 0.000 1.149 26 I HN -0.147 nan 8.210 nan 0.000 0.438 27 A N 0.205 123.135 122.820 0.185 0.000 2.517 27 A HA 0.505 4.824 4.320 -0.001 0.000 0.297 27 A C -0.295 177.428 177.584 0.232 0.000 1.050 27 A CA -0.444 51.692 52.037 0.166 0.000 0.694 27 A CB 1.054 20.129 19.000 0.124 0.000 1.277 27 A HN 0.226 nan 8.150 nan 0.000 0.400 28 E N 0.987 121.286 120.200 0.164 0.000 2.562 28 E HA 0.347 4.697 4.350 -0.001 0.000 0.214 28 E C 0.970 177.586 176.600 0.027 0.000 0.979 28 E CA 0.302 56.762 56.400 0.100 0.000 1.002 28 E CB 0.815 30.544 29.700 0.048 0.000 1.048 28 E HN 1.691 nan 8.360 nan 0.000 0.488 29 G N 2.165 110.999 108.800 0.056 0.000 2.132 29 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.234 29 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.234 29 G C 0.302 175.210 174.900 0.013 0.000 0.989 29 G CA 0.420 45.541 45.100 0.034 0.000 0.676 29 G HN 0.251 nan 8.290 nan 0.000 0.522 30 S N -0.143 115.565 115.700 0.014 0.000 2.537 30 S HA 0.478 4.947 4.470 -0.001 0.000 0.286 30 S C 1.877 176.480 174.600 0.005 0.000 1.299 30 S CA 1.717 59.919 58.200 0.004 0.000 1.067 30 S CB 0.445 63.649 63.200 0.006 0.000 0.864 30 S HN 2.199 nan 8.310 nan 0.000 0.494 31 G N 2.988 111.788 108.800 -0.001 0.000 2.212 31 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.266 31 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.266 31 G C 0.277 175.177 174.900 -0.000 0.000 0.978 31 G CA 0.245 45.344 45.100 -0.001 0.000 0.632 31 G HN 1.442 nan 8.290 nan 0.000 0.537 32 A N 0.043 122.865 122.820 0.003 0.000 2.363 32 A HA 0.695 5.014 4.320 -0.001 0.000 0.270 32 A C 0.337 177.924 177.584 0.006 0.000 1.121 32 A CA 0.102 52.142 52.037 0.005 0.000 0.800 32 A CB 0.557 19.565 19.000 0.012 0.000 1.052 32 A HN 0.347 nan 8.150 nan 0.000 0.493 33 K N 1.801 122.205 120.400 0.006 0.000 2.235 33 K HA 0.581 4.901 4.320 -0.001 0.000 0.266 33 K C -1.274 175.339 176.600 0.022 0.000 0.980 33 K CA -0.078 56.217 56.287 0.013 0.000 0.849 33 K CB 1.561 34.068 32.500 0.010 0.000 1.098 33 K HN 0.658 nan 8.250 nan 0.000 0.445 34 I N 2.591 123.178 120.570 0.029 0.000 2.362 34 I HA 0.283 4.452 4.170 -0.001 0.000 0.289 34 I C -0.199 175.952 176.117 0.056 0.000 0.994 34 I CA -0.777 60.546 61.300 0.038 0.000 1.158 34 I CB 1.863 39.880 38.000 0.029 0.000 1.315 34 I HN 0.589 nan 8.210 nan 0.000 0.451 35 A N 7.966 130.831 122.820 0.075 0.000 2.276 35 A HA 0.579 4.898 4.320 -0.001 0.000 0.300 35 A C -0.231 177.416 177.584 0.104 0.000 1.235 35 A CA -0.393 51.708 52.037 0.107 0.000 0.867 35 A CB 0.138 19.218 19.000 0.133 0.000 1.137 35 A HN 0.552 nan 8.150 nan 0.000 0.527 36 I N 4.641 125.271 120.570 0.100 0.000 2.282 36 I HA 0.138 4.307 4.170 -0.001 0.000 0.290 36 I C -0.199 175.988 176.117 0.117 0.000 1.090 36 I CA -0.175 61.178 61.300 0.088 0.000 1.231 36 I CB 0.623 38.656 38.000 0.055 0.000 1.434 36 I HN 0.255 nan 8.210 nan 0.000 0.487 37 V N 6.840 126.832 119.914 0.130 0.000 2.304 37 V HA 0.377 4.496 4.120 -0.001 0.000 0.262 37 V C 0.259 176.433 176.094 0.133 0.000 1.061 37 V CA 0.062 62.450 62.300 0.146 0.000 0.872 37 V CB 0.891 32.806 31.823 0.152 0.000 1.077 37 V HN 0.731 nan 8.190 nan 0.000 0.480 38 D N 2.384 122.857 120.400 0.122 0.000 3.948 38 D HA 0.083 4.722 4.640 -0.001 0.000 0.338 38 D C 1.146 177.499 176.300 0.088 0.000 1.541 38 D CA 0.483 54.558 54.000 0.125 0.000 0.973 38 D CB 1.617 42.509 40.800 0.153 0.000 1.449 38 D HN 0.388 nan 8.370 nan 0.000 0.624 39 T N -1.063 113.544 114.554 0.088 0.000 3.129 39 T HA 0.495 4.844 4.350 -0.001 0.000 0.251 39 T C 1.001 175.708 174.700 0.011 0.000 1.117 39 T CA 1.055 63.176 62.100 0.035 0.000 1.034 39 T CB 0.136 69.023 68.868 0.032 0.000 0.968 39 T HN 0.856 nan 8.240 nan 0.000 0.526 40 G N -0.054 108.759 108.800 0.022 0.000 2.462 40 G HA2 0.221 4.180 3.960 -0.001 0.000 0.685 40 G HA3 0.221 4.180 3.960 -0.001 0.000 0.685 40 G C -1.345 173.548 174.900 -0.011 0.000 1.295 40 G CA -0.606 44.492 45.100 -0.005 0.000 0.941 40 G HN 0.700 nan 8.290 nan 0.000 0.554 41 V N 0.205 120.106 119.914 -0.022 0.000 2.841 41 V HA 0.591 4.710 4.120 -0.001 0.000 0.310 41 V C 0.373 176.445 176.094 -0.037 0.000 1.090 41 V CA -0.592 61.691 62.300 -0.029 0.000 0.930 41 V CB 1.926 33.741 31.823 -0.013 0.000 1.014 41 V HN 0.938 nan 8.190 nan 0.000 0.425 42 Q N 1.641 121.416 119.800 -0.041 0.000 2.452 42 Q HA 0.157 4.497 4.340 -0.001 0.000 0.230 42 Q C 0.866 176.870 176.000 0.006 0.000 1.180 42 Q CA -0.116 55.673 55.803 -0.023 0.000 0.914 42 Q CB 0.706 29.436 28.738 -0.013 0.000 1.408 42 Q HN 0.909 nan 8.270 nan 0.000 0.520 43 S N 2.736 118.434 115.700 -0.004 0.000 2.400 43 S HA -0.145 4.324 4.470 -0.001 0.000 0.232 43 S C 1.235 175.847 174.600 0.020 0.000 1.025 43 S CA 1.452 59.656 58.200 0.007 0.000 0.993 43 S CB -0.073 63.126 63.200 -0.002 0.000 0.808 43 S HN 0.789 nan 8.310 nan 0.000 0.478 44 N N 0.952 119.660 118.700 0.013 0.000 2.268 44 N HA -0.077 4.663 4.740 -0.001 0.000 0.204 44 N C 0.048 175.570 175.510 0.020 0.000 1.124 44 N CA -0.083 52.973 53.050 0.010 0.000 0.838 44 N CB -0.537 37.943 38.487 -0.012 0.000 0.994 44 N HN 0.372 nan 8.380 nan 0.000 0.489 45 H N 3.238 122.281 119.070 -0.045 0.000 3.094 45 H HA 0.040 4.595 4.556 -0.001 0.000 0.320 45 H C -1.291 174.025 175.328 -0.020 0.000 1.000 45 H CA -0.615 55.401 56.048 -0.054 0.000 1.413 45 H CB 1.380 31.091 29.762 -0.084 0.000 1.405 45 H HN 0.038 nan 8.280 nan 0.000 0.586 46 P HA -0.140 nan 4.420 nan 0.000 0.218 46 P C 0.766 178.204 177.300 0.230 0.000 1.148 46 P CA 1.267 64.430 63.100 0.106 0.000 0.822 46 P CB 0.385 32.113 31.700 0.047 0.000 0.784 47 D N -1.969 118.720 120.400 0.481 0.000 2.328 47 D HA 0.052 4.691 4.640 -0.001 0.000 0.221 47 D C 1.100 177.454 176.300 0.089 0.000 1.072 47 D CA 0.215 54.374 54.000 0.264 0.000 0.850 47 D CB -0.149 40.854 40.800 0.338 0.000 0.922 47 D HN -0.068 nan 8.370 nan 0.000 0.516 48 L N -0.281 120.996 121.223 0.091 0.000 2.878 48 L HA 0.455 4.794 4.340 -0.001 0.000 0.253 48 L C 0.592 177.481 176.870 0.031 0.000 1.135 48 L CA -0.051 54.799 54.840 0.017 0.000 0.943 48 L CB -0.342 41.710 42.059 -0.012 0.000 1.307 48 L HN -0.116 nan 8.230 nan 0.000 0.545 49 A N -0.273 122.580 122.820 0.055 0.000 2.548 49 A HA 0.430 4.749 4.320 -0.001 0.000 0.247 49 A C 1.546 179.141 177.584 0.018 0.000 1.067 49 A CA 0.921 52.979 52.037 0.035 0.000 0.757 49 A CB -0.546 18.477 19.000 0.038 0.000 0.996 49 A HN 0.803 nan 8.150 nan 0.000 0.504 50 G N 2.154 110.962 108.800 0.013 0.000 2.241 50 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.244 50 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.244 50 G C 1.124 176.026 174.900 0.003 0.000 0.998 50 G CA 0.636 45.740 45.100 0.006 0.000 0.621 50 G HN 0.638 nan 8.290 nan 0.000 0.519 51 K N 0.239 120.640 120.400 0.002 0.000 2.076 51 K HA 0.230 4.549 4.320 -0.001 0.000 0.204 51 K C 1.401 178.006 176.600 0.008 0.000 1.051 51 K CA 0.859 57.144 56.287 -0.002 0.000 0.949 51 K CB -0.372 32.121 32.500 -0.012 0.000 0.726 51 K HN 0.412 nan 8.250 nan 0.000 0.443 52 V N 3.410 123.332 119.914 0.013 0.000 2.405 52 V HA -0.003 4.117 4.120 -0.001 0.000 0.264 52 V C 1.352 177.465 176.094 0.032 0.000 1.048 52 V CA -0.122 62.193 62.300 0.024 0.000 0.966 52 V CB 0.962 32.798 31.823 0.022 0.000 1.015 52 V HN 0.078 nan 8.190 nan 0.000 0.477 53 V N 2.323 122.262 119.914 0.042 0.000 3.660 53 V HA 0.747 4.866 4.120 -0.001 0.000 0.276 53 V C 0.730 176.863 176.094 0.065 0.000 1.317 53 V CA 0.914 63.240 62.300 0.043 0.000 1.097 53 V CB -0.034 31.809 31.823 0.033 0.000 0.863 53 V HN 0.911 nan 8.190 nan 0.000 0.438 54 G N -1.893 106.961 108.800 0.090 0.000 2.430 54 G HA2 0.682 4.641 3.960 -0.001 0.000 0.300 54 G HA3 0.682 4.641 3.960 -0.001 0.000 0.300 54 G C -0.537 174.468 174.900 0.175 0.000 1.330 54 G CA 0.181 45.362 45.100 0.135 0.000 0.813 54 G HN 1.285 nan 8.290 nan 0.000 0.487 55 G N -1.987 106.963 108.800 0.250 0.000 2.317 55 G HA2 0.521 4.480 3.960 -0.001 0.000 0.293 55 G HA3 0.521 4.480 3.960 -0.001 0.000 0.293 55 G C -2.174 172.897 174.900 0.286 0.000 1.287 55 G CA 0.052 45.338 45.100 0.310 0.000 0.850 55 G HN 1.381 nan 8.290 nan 0.000 0.515 56 W N 0.398 121.625 121.300 -0.122 0.000 3.213 56 W HA 0.533 5.192 4.660 -0.001 0.000 0.318 56 W C -2.043 174.257 176.519 -0.366 0.000 1.248 56 W CA -0.416 56.693 57.345 -0.394 0.000 1.187 56 W CB 2.385 31.290 29.460 -0.925 0.000 1.403 56 W HN 0.570 nan 8.180 nan 0.000 0.556 57 D N 2.693 122.280 120.400 -1.355 0.000 2.414 57 D HA 0.275 4.914 4.640 -0.001 0.000 0.232 57 D C 0.049 175.850 176.300 -0.831 0.000 1.070 57 D CA -0.362 53.165 54.000 -0.788 0.000 0.839 57 D CB 0.664 41.078 40.800 -0.643 0.000 1.079 57 D HN 0.174 nan 8.370 nan 0.000 0.521 58 F N 2.174 122.040 119.950 -0.139 0.000 2.743 58 F HA 0.011 4.538 4.527 -0.001 0.000 0.297 58 F C 2.140 177.929 175.800 -0.018 0.000 1.131 58 F CA -0.057 57.956 58.000 0.023 0.000 1.426 58 F CB 0.335 39.382 39.000 0.077 0.000 1.116 58 F HN 0.285 nan 8.300 nan 0.000 0.583 59 V N 0.358 120.297 119.914 0.041 0.000 2.379 59 V HA -0.179 3.940 4.120 -0.001 0.000 0.243 59 V C 1.040 177.116 176.094 -0.029 0.000 1.035 59 V CA 1.938 64.247 62.300 0.015 0.000 1.035 59 V CB -0.403 31.412 31.823 -0.013 0.000 0.673 59 V HN 0.342 nan 8.190 nan 0.000 0.457 60 D N -2.019 118.322 120.400 -0.099 0.000 2.623 60 D HA 0.127 4.766 4.640 -0.001 0.000 0.252 60 D C 0.063 176.274 176.300 -0.148 0.000 1.294 60 D CA -0.568 53.371 54.000 -0.103 0.000 0.824 60 D CB -1.170 39.574 40.800 -0.094 0.000 1.070 60 D HN 0.385 nan 8.370 nan 0.000 0.487 61 N N 0.896 119.492 118.700 -0.173 0.000 2.725 61 N HA -0.200 4.540 4.740 -0.001 0.000 0.251 61 N C -1.198 174.179 175.510 -0.221 0.000 1.031 61 N CA 1.506 54.490 53.050 -0.109 0.000 0.720 61 N CB -0.781 37.726 38.487 0.032 0.000 0.930 61 N HN 0.742 nan 8.380 nan 0.000 0.543 62 D N -3.028 116.985 120.400 -0.645 0.000 2.714 62 D HA 0.542 5.181 4.640 -0.001 0.000 0.278 62 D C 0.617 175.998 176.300 -1.531 0.000 1.102 62 D CA -0.259 53.303 54.000 -0.731 0.000 1.108 62 D CB 0.111 40.680 40.800 -0.386 0.000 1.444 62 D HN -0.069 nan 8.370 nan 0.000 0.568 63 S N -2.052 113.123 115.700 -0.876 0.000 2.556 63 S HA 0.145 4.614 4.470 -0.001 0.000 0.216 63 S C 0.547 174.900 174.600 -0.411 0.000 0.970 63 S CA 0.100 57.885 58.200 -0.692 0.000 0.912 63 S CB -0.894 62.252 63.200 -0.090 0.000 0.790 63 S HN 0.697 nan 8.310 nan 0.000 0.504 64 T N 1.809 116.136 114.554 -0.379 0.000 2.781 64 T HA 0.464 4.813 4.350 -0.001 0.000 0.305 64 T C -2.910 171.637 174.700 -0.254 0.000 1.001 64 T CA -2.123 59.836 62.100 -0.236 0.000 0.950 64 T CB 1.307 70.076 68.868 -0.165 0.000 0.955 64 T HN 0.016 nan 8.240 nan 0.000 0.471 65 P HA 0.122 nan 4.420 nan 0.000 0.219 65 P C 0.104 177.345 177.300 -0.098 0.000 1.832 65 P CA -0.412 62.595 63.100 -0.156 0.000 1.014 65 P CB 0.220 31.858 31.700 -0.104 0.000 1.939 66 Q N 1.640 121.375 119.800 -0.108 0.000 2.373 66 Q HA 0.094 4.433 4.340 -0.001 0.000 0.255 66 Q C -0.619 175.339 176.000 -0.071 0.000 0.980 66 Q CA 0.129 55.883 55.803 -0.082 0.000 0.882 66 Q CB 0.442 29.131 28.738 -0.083 0.000 1.249 66 Q HN 0.041 nan 8.270 nan 0.000 0.438 67 N N 1.312 119.971 118.700 -0.069 0.000 2.415 67 N HA 0.220 4.960 4.740 -0.001 0.000 0.246 67 N C 0.297 175.759 175.510 -0.080 0.000 1.078 67 N CA 0.226 53.233 53.050 -0.071 0.000 0.942 67 N CB 0.643 39.078 38.487 -0.087 0.000 1.140 67 N HN 0.770 nan 8.380 nan 0.000 0.501 68 G N 2.582 111.343 108.800 -0.066 0.000 3.088 68 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.212 68 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.212 68 G C 0.979 175.845 174.900 -0.057 0.000 1.173 68 G CA -0.175 44.888 45.100 -0.061 0.000 0.779 68 G HN 0.610 nan 8.290 nan 0.000 0.540 69 N N -0.456 118.207 118.700 -0.062 0.000 2.677 69 N HA 0.131 4.871 4.740 -0.001 0.000 0.242 69 N C 1.687 177.142 175.510 -0.091 0.000 1.044 69 N CA 1.499 54.522 53.050 -0.045 0.000 0.934 69 N CB 0.567 39.044 38.487 -0.017 0.000 1.595 69 N HN 0.295 nan 8.380 nan 0.000 0.459 70 G N 0.565 109.260 108.800 -0.175 0.000 2.278 70 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.210 70 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.210 70 G C 0.885 175.685 174.900 -0.168 0.000 1.000 70 G CA 0.495 45.312 45.100 -0.471 0.000 0.635 70 G HN 0.551 nan 8.290 nan 0.000 0.495 71 H N 1.333 120.374 119.070 -0.049 0.000 2.321 71 H HA -0.077 4.478 4.556 -0.001 0.000 0.300 71 H C 2.731 178.082 175.328 0.038 0.000 1.087 71 H CA 2.732 58.800 56.048 0.033 0.000 1.319 71 H CB -0.579 29.189 29.762 0.011 0.000 1.379 71 H HN 0.435 nan 8.280 nan 0.000 0.501 72 G N -0.412 108.448 108.800 0.100 0.000 2.418 72 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.217 72 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.217 72 G C 1.791 176.673 174.900 -0.031 0.000 1.158 72 G CA 1.346 46.465 45.100 0.032 0.000 0.771 72 G HN 0.429 nan 8.290 nan 0.000 0.545 73 T N -0.130 114.392 114.554 -0.055 0.000 2.720 73 T HA -0.150 4.199 4.350 -0.001 0.000 0.268 73 T C 2.026 176.677 174.700 -0.081 0.000 1.037 73 T CA 1.296 63.343 62.100 -0.089 0.000 1.144 73 T CB -0.432 68.354 68.868 -0.137 0.000 0.864 73 T HN 0.386 nan 8.240 nan 0.000 0.444 74 H N 0.178 119.187 119.070 -0.102 0.000 2.319 74 H HA -0.103 4.453 4.556 -0.001 0.000 0.299 74 H C 2.394 177.645 175.328 -0.128 0.000 1.092 74 H CA 1.633 57.642 56.048 -0.065 0.000 1.302 74 H CB -0.448 29.331 29.762 0.029 0.000 1.373 74 H HN 0.356 nan 8.280 nan 0.000 0.497 75 C N 0.580 119.847 119.300 -0.055 0.000 2.440 75 C HA -0.021 4.438 4.460 -0.001 0.000 0.278 75 C C 3.185 178.113 174.990 -0.103 0.000 1.295 75 C CA 0.810 59.766 59.018 -0.104 0.000 1.738 75 C CB -1.133 26.530 27.740 -0.129 0.000 1.987 75 C HN 0.679 nan 8.230 nan 0.000 0.492 76 A N 0.768 123.534 122.820 -0.090 0.000 1.898 76 A HA 0.083 4.402 4.320 -0.001 0.000 0.216 76 A C 2.394 179.912 177.584 -0.111 0.000 1.181 76 A CA 2.018 54.008 52.037 -0.079 0.000 0.620 76 A CB -1.163 17.799 19.000 -0.064 0.000 0.819 76 A HN 0.535 nan 8.150 nan 0.000 0.442 77 G N 0.125 108.829 108.800 -0.159 0.000 2.402 77 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.216 77 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.216 77 G C 1.512 176.319 174.900 -0.156 0.000 1.162 77 G CA 1.062 46.059 45.100 -0.171 0.000 0.777 77 G HN 0.471 nan 8.290 nan 0.000 0.539 78 I N 1.482 121.927 120.570 -0.209 0.000 2.151 78 I HA -0.268 3.901 4.170 -0.001 0.000 0.243 78 I C 3.242 179.245 176.117 -0.191 0.000 1.080 78 I CA 1.335 62.485 61.300 -0.249 0.000 1.339 78 I CB -0.184 37.602 38.000 -0.357 0.000 1.039 78 I HN 0.255 nan 8.210 nan 0.000 0.409 79 A N -0.047 122.690 122.820 -0.138 0.000 1.930 79 A HA 0.312 4.632 4.320 -0.001 0.000 0.215 79 A C 1.731 179.285 177.584 -0.049 0.000 1.176 79 A CA 1.507 53.497 52.037 -0.078 0.000 0.632 79 A CB -0.201 18.769 19.000 -0.050 0.000 0.819 79 A HN 0.477 nan 8.150 nan 0.000 0.445 80 A N -1.873 120.910 122.820 -0.063 0.000 2.869 80 A HA 0.611 4.930 4.320 -0.001 0.000 0.197 80 A C 0.458 177.999 177.584 -0.071 0.000 0.953 80 A CA 0.323 52.323 52.037 -0.062 0.000 1.218 80 A CB -0.948 18.026 19.000 -0.043 0.000 1.249 80 A HN 1.332 nan 8.150 nan 0.000 0.512 81 A N 0.080 122.856 122.820 -0.073 0.000 2.555 81 A HA 0.456 4.775 4.320 -0.001 0.000 0.233 81 A C 0.631 178.177 177.584 -0.065 0.000 1.060 81 A CA 0.322 52.323 52.037 -0.060 0.000 0.759 81 A CB -0.048 18.933 19.000 -0.032 0.000 0.995 81 A HN 1.089 nan 8.150 nan 0.000 0.506 82 V N 2.810 122.701 119.914 -0.038 0.000 2.599 82 V HA 0.197 4.317 4.120 -0.001 0.000 0.300 82 V C 0.867 176.923 176.094 -0.063 0.000 1.034 82 V CA 0.608 62.880 62.300 -0.047 0.000 1.115 82 V CB 0.408 32.224 31.823 -0.012 0.000 0.934 82 V HN 0.935 nan 8.190 nan 0.000 0.485 83 T N 4.449 118.935 114.554 -0.113 0.000 2.885 83 T HA 0.382 4.732 4.350 -0.001 0.000 0.285 83 T C 0.629 175.268 174.700 -0.100 0.000 1.019 83 T CA -0.322 61.690 62.100 -0.147 0.000 1.010 83 T CB 0.946 69.621 68.868 -0.320 0.000 1.022 83 T HN 0.762 nan 8.240 nan 0.000 0.466 84 N N 2.019 120.674 118.700 -0.075 0.000 2.747 84 N HA -0.153 4.586 4.740 -0.001 0.000 0.249 84 N C 0.175 175.656 175.510 -0.049 0.000 1.107 84 N CA 0.888 53.909 53.050 -0.047 0.000 0.707 84 N CB -0.990 37.476 38.487 -0.034 0.000 1.054 84 N HN 0.719 nan 8.380 nan 0.000 0.555 85 N N -1.049 117.626 118.700 -0.042 0.000 2.275 85 N HA 0.149 4.889 4.740 -0.001 0.000 0.236 85 N C -0.348 175.148 175.510 -0.023 0.000 1.154 85 N CA 0.489 53.522 53.050 -0.029 0.000 0.866 85 N CB -0.216 38.260 38.487 -0.017 0.000 1.093 85 N HN 0.135 nan 8.380 nan 0.000 0.515 86 S N -1.657 114.021 115.700 -0.036 0.000 3.402 86 S HA -0.168 4.302 4.470 -0.001 0.000 0.329 86 S C -0.157 174.405 174.600 -0.063 0.000 1.194 86 S CA 1.279 59.450 58.200 -0.048 0.000 0.951 86 S CB -2.342 60.836 63.200 -0.036 0.000 0.975 86 S HN 0.646 nan 8.310 nan 0.000 0.574 87 T N 0.346 114.870 114.554 -0.050 0.000 2.900 87 T HA 0.675 5.025 4.350 -0.001 0.000 0.295 87 T C 1.023 175.687 174.700 -0.061 0.000 1.044 87 T CA 0.184 62.264 62.100 -0.032 0.000 0.995 87 T CB 1.838 70.748 68.868 0.069 0.000 1.072 87 T HN 1.155 nan 8.240 nan 0.000 0.473 88 G N 2.490 111.183 108.800 -0.178 0.000 2.634 88 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.309 88 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.309 88 G C 0.088 174.962 174.900 -0.044 0.000 1.265 88 G CA 0.748 45.696 45.100 -0.254 0.000 0.998 88 G HN 1.197 nan 8.290 nan 0.000 0.551 89 I N -1.533 119.097 120.570 0.101 0.000 3.217 89 I HA 0.881 5.051 4.170 -0.001 0.000 0.308 89 I C 0.398 176.599 176.117 0.141 0.000 1.091 89 I CA -0.750 60.666 61.300 0.194 0.000 1.013 89 I CB 1.904 40.031 38.000 0.212 0.000 1.250 89 I HN 1.272 nan 8.210 nan 0.000 0.496 90 A N 1.147 124.090 122.820 0.205 0.000 2.312 90 A HA 0.764 5.084 4.320 -0.001 0.000 0.326 90 A C 0.133 177.787 177.584 0.117 0.000 1.172 90 A CA -0.261 51.843 52.037 0.111 0.000 0.821 90 A CB 0.593 19.688 19.000 0.158 0.000 1.166 90 A HN 1.049 nan 8.150 nan 0.000 0.493 91 G N 0.093 108.883 108.800 -0.016 0.000 2.476 91 G HA2 0.429 4.388 3.960 -0.001 0.000 0.286 91 G HA3 0.429 4.388 3.960 -0.001 0.000 0.286 91 G C 0.693 175.656 174.900 0.105 0.000 1.177 91 G CA 0.328 45.423 45.100 -0.008 0.000 0.870 91 G HN 0.619 nan 8.290 nan 0.000 0.528 92 T N 0.828 115.477 114.554 0.157 0.000 2.777 92 T HA 0.040 4.390 4.350 -0.001 0.000 0.266 92 T C 1.477 176.367 174.700 0.316 0.000 1.040 92 T CA 1.602 63.892 62.100 0.318 0.000 1.141 92 T CB -0.023 68.949 68.868 0.172 0.000 0.868 92 T HN 0.707 nan 8.240 nan 0.000 0.444 93 A N 1.704 124.571 122.820 0.078 0.000 2.937 93 A HA 0.574 4.893 4.320 -0.001 0.000 0.338 93 A C -1.758 175.730 177.584 -0.159 0.000 1.273 93 A CA -1.466 50.571 52.037 0.001 0.000 0.937 93 A CB 0.622 19.642 19.000 0.032 0.000 1.133 93 A HN 0.093 nan 8.150 nan 0.000 0.491 94 P HA -0.178 nan 4.420 nan 0.000 0.218 94 P C 0.790 177.960 177.300 -0.216 0.000 1.146 94 P CA 1.526 64.374 63.100 -0.421 0.000 0.820 94 P CB 0.205 31.480 31.700 -0.708 0.000 0.778 95 K N -2.017 118.292 120.400 -0.152 0.000 2.438 95 K HA 0.358 4.677 4.320 -0.001 0.000 0.205 95 K C 0.475 177.046 176.600 -0.050 0.000 1.033 95 K CA -0.358 55.880 56.287 -0.082 0.000 1.089 95 K CB 0.783 33.249 32.500 -0.057 0.000 0.857 95 K HN 0.025 nan 8.250 nan 0.000 0.522 96 A N 1.614 124.406 122.820 -0.047 0.000 2.351 96 A HA 0.329 4.648 4.320 -0.001 0.000 0.257 96 A C 0.390 177.962 177.584 -0.020 0.000 1.087 96 A CA -0.296 51.728 52.037 -0.021 0.000 0.798 96 A CB 0.467 19.461 19.000 -0.010 0.000 1.033 96 A HN 0.228 nan 8.150 nan 0.000 0.488 97 S N 0.587 116.282 115.700 -0.007 0.000 2.651 97 S HA 0.729 5.198 4.470 -0.001 0.000 0.291 97 S C -0.419 174.187 174.600 0.010 0.000 1.141 97 S CA -0.552 57.648 58.200 -0.000 0.000 1.027 97 S CB 0.702 63.904 63.200 0.003 0.000 1.043 97 S HN 0.488 nan 8.310 nan 0.000 0.530 98 I N 1.709 122.289 120.570 0.015 0.000 2.412 98 I HA 0.407 4.576 4.170 -0.001 0.000 0.296 98 I C -0.810 175.338 176.117 0.053 0.000 0.987 98 I CA -0.814 60.503 61.300 0.029 0.000 1.180 98 I CB 1.716 39.726 38.000 0.016 0.000 1.340 98 I HN 0.557 nan 8.210 nan 0.000 0.455 99 L N 6.743 128.011 121.223 0.076 0.000 2.287 99 L HA 0.682 5.021 4.340 -0.001 0.000 0.287 99 L C -0.066 176.889 176.870 0.142 0.000 1.022 99 L CA -0.177 54.737 54.840 0.122 0.000 0.814 99 L CB 1.184 43.324 42.059 0.134 0.000 1.217 99 L HN 0.675 nan 8.230 nan 0.000 0.420 100 A N 5.722 128.626 122.820 0.140 0.000 2.316 100 A HA 0.638 4.958 4.320 -0.001 0.000 0.311 100 A C -0.844 176.836 177.584 0.159 0.000 1.339 100 A CA -0.447 51.658 52.037 0.113 0.000 0.960 100 A CB 0.218 19.255 19.000 0.061 0.000 1.152 100 A HN 0.492 nan 8.150 nan 0.000 0.547 101 V N 3.903 123.928 119.914 0.184 0.000 2.357 101 V HA 0.408 4.527 4.120 -0.001 0.000 0.284 101 V C 0.396 176.598 176.094 0.181 0.000 1.018 101 V CA -0.558 61.888 62.300 0.244 0.000 0.841 101 V CB 1.270 33.298 31.823 0.342 0.000 0.991 101 V HN 0.912 nan 8.190 nan 0.000 0.437 102 R N 3.864 124.453 120.500 0.149 0.000 2.215 102 R HA 0.527 4.866 4.340 -0.001 0.000 0.336 102 R C 0.331 176.729 176.300 0.163 0.000 0.996 102 R CA -0.181 55.971 56.100 0.087 0.000 0.847 102 R CB 1.322 31.607 30.300 -0.025 0.000 1.127 102 R HN 0.680 nan 8.270 nan 0.000 0.465 103 V N 2.297 122.288 119.914 0.129 0.000 3.451 103 V HA 0.349 4.468 4.120 -0.001 0.000 0.288 103 V C -0.131 175.988 176.094 0.042 0.000 1.502 103 V CA -0.194 62.178 62.300 0.120 0.000 1.026 103 V CB 0.118 31.996 31.823 0.092 0.000 0.840 103 V HN 0.442 nan 8.190 nan 0.000 0.437 104 L N 2.587 123.820 121.223 0.017 0.000 2.334 104 L HA 0.637 4.976 4.340 -0.001 0.000 0.276 104 L C -0.050 176.802 176.870 -0.031 0.000 1.014 104 L CA -0.795 54.027 54.840 -0.030 0.000 0.815 104 L CB 1.760 43.788 42.059 -0.050 0.000 1.268 104 L HN 0.308 nan 8.230 nan 0.000 0.428 105 D N 0.738 121.111 120.400 -0.046 0.000 2.398 105 D HA 0.008 4.648 4.640 -0.001 0.000 0.264 105 D C 0.609 176.881 176.300 -0.047 0.000 1.263 105 D CA -0.374 53.600 54.000 -0.044 0.000 1.037 105 D CB 0.315 41.088 40.800 -0.044 0.000 1.101 105 D HN 0.342 nan 8.370 nan 0.000 0.551 106 N N -0.858 117.816 118.700 -0.044 0.000 2.364 106 N HA -0.145 4.594 4.740 -0.001 0.000 0.183 106 N C 1.501 176.986 175.510 -0.041 0.000 1.022 106 N CA 1.376 54.401 53.050 -0.041 0.000 0.883 106 N CB -0.520 37.945 38.487 -0.038 0.000 0.965 106 N HN 0.566 nan 8.380 nan 0.000 0.438 107 S N -1.042 114.630 115.700 -0.046 0.000 2.558 107 S HA 0.243 4.712 4.470 -0.001 0.000 0.217 107 S C 1.334 175.891 174.600 -0.071 0.000 0.975 107 S CA 0.347 58.517 58.200 -0.050 0.000 0.912 107 S CB -0.065 63.105 63.200 -0.049 0.000 0.776 107 S HN 0.414 nan 8.310 nan 0.000 0.526 108 G N 0.253 109.003 108.800 -0.084 0.000 2.171 108 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.238 108 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.238 108 G C -0.107 174.708 174.900 -0.141 0.000 1.039 108 G CA 0.239 45.263 45.100 -0.128 0.000 0.759 108 G HN 0.975 nan 8.290 nan 0.000 0.501 109 S N -1.508 114.121 115.700 -0.119 0.000 2.632 109 S HA 0.981 5.450 4.470 -0.001 0.000 0.289 109 S C 0.458 174.978 174.600 -0.134 0.000 1.115 109 S CA 0.682 58.796 58.200 -0.143 0.000 0.889 109 S CB 1.984 65.109 63.200 -0.125 0.000 1.116 109 S HN 1.787 nan 8.310 nan 0.000 0.486 110 G N 0.570 109.260 108.800 -0.183 0.000 2.772 110 G HA2 0.645 4.605 3.960 -0.001 0.000 0.284 110 G HA3 0.645 4.605 3.960 -0.001 0.000 0.284 110 G C -0.776 174.001 174.900 -0.205 0.000 1.217 110 G CA 0.152 45.161 45.100 -0.151 0.000 0.831 110 G HN 1.166 nan 8.290 nan 0.000 0.523 111 T N -3.014 111.448 114.554 -0.153 0.000 2.924 111 T HA 0.400 4.749 4.350 -0.001 0.000 0.291 111 T C 0.280 174.925 174.700 -0.092 0.000 1.045 111 T CA -0.566 61.457 62.100 -0.128 0.000 1.015 111 T CB 2.089 70.950 68.868 -0.011 0.000 1.103 111 T HN 0.535 nan 8.240 nan 0.000 0.496 112 W N 0.740 122.052 121.300 0.021 0.000 2.425 112 W HA -0.037 4.622 4.660 -0.001 0.000 0.277 112 W C 2.500 179.026 176.519 0.012 0.000 1.231 112 W CA 0.704 58.063 57.345 0.024 0.000 1.248 112 W CB -0.429 29.047 29.460 0.028 0.000 1.117 112 W HN 0.734 nan 8.180 nan 0.000 0.568 113 T N 0.009 114.693 114.554 0.218 0.000 2.777 113 T HA -0.177 4.172 4.350 -0.001 0.000 0.266 113 T C 1.981 176.728 174.700 0.077 0.000 1.040 113 T CA 1.601 63.775 62.100 0.124 0.000 1.141 113 T CB -0.612 68.314 68.868 0.097 0.000 0.868 113 T HN 0.207 nan 8.240 nan 0.000 0.444 114 A N 0.891 123.756 122.820 0.076 0.000 1.929 114 A HA 0.076 4.395 4.320 -0.001 0.000 0.216 114 A C 2.564 180.123 177.584 -0.042 0.000 1.176 114 A CA 0.811 52.871 52.037 0.038 0.000 0.628 114 A CB -0.818 18.246 19.000 0.107 0.000 0.816 114 A HN 0.336 nan 8.150 nan 0.000 0.444 115 V N 0.044 120.000 119.914 0.070 0.000 2.261 115 V HA -0.254 3.865 4.120 -0.001 0.000 0.246 115 V C 3.075 179.223 176.094 0.090 0.000 1.047 115 V CA 1.993 64.372 62.300 0.132 0.000 1.015 115 V CB -1.284 30.746 31.823 0.345 0.000 0.642 115 V HN 0.591 nan 8.190 nan 0.000 0.446 116 A N 0.249 123.136 122.820 0.113 0.000 1.877 116 A HA -0.286 4.033 4.320 -0.001 0.000 0.216 116 A C 2.054 179.599 177.584 -0.065 0.000 1.186 116 A CA 2.355 54.420 52.037 0.047 0.000 0.620 116 A CB -0.947 18.085 19.000 0.053 0.000 0.822 116 A HN 0.700 nan 8.150 nan 0.000 0.443 117 N N -0.565 118.033 118.700 -0.171 0.000 2.166 117 N HA -0.118 4.621 4.740 -0.001 0.000 0.186 117 N C 1.824 176.976 175.510 -0.597 0.000 1.019 117 N CA 0.813 53.647 53.050 -0.360 0.000 0.856 117 N CB -0.276 37.923 38.487 -0.480 0.000 0.993 117 N HN 0.518 nan 8.380 nan 0.000 0.426 118 G N 1.274 109.663 108.800 -0.685 0.000 2.402 118 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.216 118 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.216 118 G C 1.499 176.404 174.900 0.009 0.000 1.162 118 G CA 0.321 45.146 45.100 -0.458 0.000 0.777 118 G HN 0.170 nan 8.290 nan 0.000 0.539 119 I N 1.546 122.133 120.570 0.029 0.000 2.142 119 I HA -0.196 3.973 4.170 -0.001 0.000 0.240 119 I C 3.266 179.483 176.117 0.167 0.000 1.078 119 I CA 1.850 63.225 61.300 0.125 0.000 1.343 119 I CB -0.586 37.494 38.000 0.133 0.000 1.046 119 I HN 0.329 nan 8.210 nan 0.000 0.405 120 T N -1.427 113.208 114.554 0.135 0.000 2.821 120 T HA -0.282 4.068 4.350 -0.001 0.000 0.267 120 T C 1.907 176.737 174.700 0.216 0.000 1.046 120 T CA 1.240 63.456 62.100 0.194 0.000 1.139 120 T CB -0.968 67.855 68.868 -0.075 0.000 0.871 120 T HN 0.437 nan 8.240 nan 0.000 0.454 121 Y N 2.665 123.006 120.300 0.068 0.000 2.081 121 Y HA -0.099 4.451 4.550 -0.001 0.000 0.280 121 Y C 2.794 178.788 175.900 0.157 0.000 1.163 121 Y CA 1.586 59.771 58.100 0.143 0.000 1.135 121 Y CB -0.928 37.694 38.460 0.269 0.000 0.970 121 Y HN 0.298 nan 8.280 nan 0.000 0.498 122 A N 0.667 123.595 122.820 0.180 0.000 1.883 122 A HA -0.198 4.122 4.320 -0.001 0.000 0.217 122 A C 2.428 180.014 177.584 0.002 0.000 1.186 122 A CA 2.290 54.370 52.037 0.073 0.000 0.624 122 A CB -1.654 17.456 19.000 0.185 0.000 0.822 122 A HN 0.687 nan 8.150 nan 0.000 0.444 123 A N -0.199 122.664 122.820 0.072 0.000 1.902 123 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 123 A C 1.757 179.345 177.584 0.006 0.000 1.181 123 A CA 1.929 53.986 52.037 0.034 0.000 0.623 123 A CB -0.629 18.406 19.000 0.059 0.000 0.818 123 A HN 0.459 nan 8.150 nan 0.000 0.443 124 D N -0.324 120.110 120.400 0.057 0.000 2.178 124 D HA -0.105 4.534 4.640 -0.001 0.000 0.201 124 D C 1.714 177.947 176.300 -0.112 0.000 0.980 124 D CA 0.997 55.000 54.000 0.005 0.000 0.842 124 D CB -0.213 40.603 40.800 0.027 0.000 0.948 124 D HN 0.330 nan 8.370 nan 0.000 0.472 125 Q N -0.396 119.272 119.800 -0.221 0.000 2.482 125 Q HA 0.152 4.491 4.340 -0.001 0.000 0.209 125 Q C 1.135 177.067 176.000 -0.113 0.000 0.961 125 Q CA 0.569 56.236 55.803 -0.226 0.000 0.945 125 Q CB 0.101 28.623 28.738 -0.359 0.000 1.012 125 Q HN 0.334 nan 8.270 nan 0.000 0.515 126 G N 0.794 109.544 108.800 -0.085 0.000 2.198 126 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.257 126 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.257 126 G C 0.169 175.042 174.900 -0.045 0.000 1.042 126 G CA 0.187 45.250 45.100 -0.062 0.000 0.791 126 G HN 0.545 nan 8.290 nan 0.000 0.502 127 A N -0.357 122.443 122.820 -0.035 0.000 2.444 127 A HA 0.616 4.935 4.320 -0.001 0.000 0.273 127 A C 1.293 178.870 177.584 -0.012 0.000 1.136 127 A CA 0.813 52.847 52.037 -0.005 0.000 0.799 127 A CB 0.277 19.293 19.000 0.027 0.000 1.081 127 A HN 0.481 nan 8.150 nan 0.000 0.509 128 K N 1.188 121.580 120.400 -0.013 0.000 2.365 128 K HA 0.106 4.425 4.320 -0.001 0.000 0.199 128 K C -0.386 176.214 176.600 -0.001 0.000 1.045 128 K CA 0.777 57.049 56.287 -0.024 0.000 0.962 128 K CB 0.137 32.622 32.500 -0.025 0.000 0.759 128 K HN 0.520 nan 8.250 nan 0.000 0.469 129 V N 1.814 121.743 119.914 0.026 0.000 2.668 129 V HA 0.326 4.445 4.120 -0.001 0.000 0.304 129 V C -0.784 175.350 176.094 0.066 0.000 1.071 129 V CA -0.744 61.587 62.300 0.051 0.000 0.894 129 V CB 2.036 33.889 31.823 0.049 0.000 1.008 129 V HN 0.034 nan 8.190 nan 0.000 0.425 130 I N 3.197 123.821 120.570 0.089 0.000 2.355 130 I HA 0.438 4.607 4.170 -0.001 0.000 0.288 130 I C 0.072 176.255 176.117 0.109 0.000 0.999 130 I CA -0.063 61.301 61.300 0.106 0.000 1.163 130 I CB 1.839 39.913 38.000 0.123 0.000 1.316 130 I HN 0.598 nan 8.210 nan 0.000 0.454 131 S N 7.576 123.337 115.700 0.102 0.000 2.474 131 S HA 0.610 5.079 4.470 -0.001 0.000 0.321 131 S C -0.606 174.062 174.600 0.112 0.000 1.080 131 S CA -0.528 57.729 58.200 0.095 0.000 1.106 131 S CB 0.488 63.729 63.200 0.069 0.000 0.984 131 S HN 0.460 nan 8.310 nan 0.000 0.464 132 L N 4.599 125.895 121.223 0.123 0.000 2.356 132 L HA 0.385 4.724 4.340 -0.001 0.000 0.264 132 L C 0.147 177.105 176.870 0.146 0.000 1.029 132 L CA -0.321 54.606 54.840 0.145 0.000 0.897 132 L CB 1.425 43.581 42.059 0.162 0.000 1.256 132 L HN 0.522 nan 8.230 nan 0.000 0.444 133 S N 4.640 120.439 115.700 0.164 0.000 3.812 133 S HA 0.502 4.972 4.470 -0.001 0.000 0.195 133 S C -0.317 174.414 174.600 0.220 0.000 1.460 133 S CA -0.404 57.916 58.200 0.199 0.000 1.052 133 S CB -0.554 62.775 63.200 0.215 0.000 1.385 133 S HN 0.437 nan 8.310 nan 0.000 0.490 134 L N -2.122 119.193 121.223 0.153 0.000 2.710 134 L HA 1.049 5.389 4.340 -0.001 0.000 0.260 134 L C -0.576 176.384 176.870 0.149 0.000 0.993 134 L CA -0.720 54.183 54.840 0.106 0.000 0.877 134 L CB 1.191 43.297 42.059 0.077 0.000 1.461 134 L HN 0.134 nan 8.230 nan 0.000 0.413 135 G N -1.054 107.825 108.800 0.131 0.000 2.632 135 G HA2 0.711 4.670 3.960 -0.001 0.000 0.292 135 G HA3 0.711 4.670 3.960 -0.001 0.000 0.292 135 G C -1.500 173.524 174.900 0.207 0.000 1.465 135 G CA -0.224 45.010 45.100 0.223 0.000 0.824 135 G HN 1.058 nan 8.290 nan 0.000 0.509 136 G N -1.269 107.778 108.800 0.412 0.000 2.667 136 G HA2 0.603 4.562 3.960 -0.001 0.000 0.298 136 G HA3 0.603 4.562 3.960 -0.001 0.000 0.298 136 G C 0.759 175.909 174.900 0.418 0.000 1.377 136 G CA 0.658 46.015 45.100 0.428 0.000 0.964 136 G HN 1.258 nan 8.290 nan 0.000 0.493 137 T N -1.979 112.740 114.554 0.277 0.000 2.985 137 T HA 0.062 4.411 4.350 -0.001 0.000 0.266 137 T C 0.766 175.645 174.700 0.297 0.000 1.076 137 T CA 0.781 63.011 62.100 0.216 0.000 1.135 137 T CB 0.040 68.973 68.868 0.109 0.000 0.890 137 T HN 0.299 nan 8.240 nan 0.000 0.480 138 V N 1.444 121.510 119.914 0.253 0.000 2.495 138 V HA 0.722 4.841 4.120 -0.001 0.000 0.298 138 V C 1.036 177.033 176.094 -0.161 0.000 1.031 138 V CA -1.057 61.248 62.300 0.009 0.000 0.871 138 V CB 1.287 33.137 31.823 0.044 0.000 0.988 138 V HN 0.529 nan 8.190 nan 0.000 0.432 139 G N 2.603 110.891 108.800 -0.853 0.000 2.653 139 G HA2 0.358 4.318 3.960 -0.001 0.000 0.265 139 G HA3 0.358 4.318 3.960 -0.001 0.000 0.265 139 G C -0.428 174.152 174.900 -0.532 0.000 1.237 139 G CA -0.321 44.177 45.100 -1.003 0.000 0.946 139 G HN 0.743 nan 8.290 nan 0.000 0.522 140 N N -1.925 116.536 118.700 -0.399 0.000 2.521 140 N HA 0.034 4.774 4.740 -0.001 0.000 0.269 140 N C 0.845 176.242 175.510 -0.187 0.000 1.079 140 N CA 0.095 52.956 53.050 -0.316 0.000 0.980 140 N CB 1.687 39.833 38.487 -0.569 0.000 1.667 140 N HN 0.399 nan 8.380 nan 0.000 0.498 141 S N 1.462 117.081 115.700 -0.136 0.000 2.461 141 S HA 0.030 4.500 4.470 -0.001 0.000 0.228 141 S C 1.838 176.369 174.600 -0.114 0.000 1.005 141 S CA 1.094 59.218 58.200 -0.125 0.000 0.942 141 S CB -0.202 62.942 63.200 -0.093 0.000 0.776 141 S HN 0.659 nan 8.310 nan 0.000 0.514 142 G N 2.142 110.890 108.800 -0.087 0.000 2.418 142 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.217 142 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.217 142 G C 1.333 176.196 174.900 -0.061 0.000 1.158 142 G CA 1.005 46.071 45.100 -0.057 0.000 0.771 142 G HN 0.476 nan 8.290 nan 0.000 0.545 143 L N 0.237 121.401 121.223 -0.099 0.000 2.056 143 L HA 0.021 4.360 4.340 -0.001 0.000 0.207 143 L C 2.801 179.614 176.870 -0.094 0.000 1.078 143 L CA 2.499 57.292 54.840 -0.079 0.000 0.749 143 L CB -0.669 41.237 42.059 -0.256 0.000 0.901 143 L HN 0.381 nan 8.230 nan 0.000 0.433 144 Q N -1.246 118.390 119.800 -0.273 0.000 2.020 144 Q HA -0.244 4.095 4.340 -0.001 0.000 0.202 144 Q C 2.160 177.996 176.000 -0.272 0.000 0.982 144 Q CA 1.994 57.444 55.803 -0.588 0.000 0.838 144 Q CB -0.106 28.204 28.738 -0.713 0.000 0.899 144 Q HN 0.590 nan 8.270 nan 0.000 0.423 145 Q N -0.056 119.651 119.800 -0.154 0.000 2.077 145 Q HA -0.209 4.130 4.340 -0.001 0.000 0.206 145 Q C 2.058 178.074 176.000 0.027 0.000 0.989 145 Q CA 1.633 57.404 55.803 -0.052 0.000 0.853 145 Q CB -0.642 28.075 28.738 -0.035 0.000 0.907 145 Q HN 0.497 nan 8.270 nan 0.000 0.418 146 A N 0.887 123.719 122.820 0.020 0.000 1.877 146 A HA -0.113 4.207 4.320 -0.001 0.000 0.216 146 A C 2.543 180.222 177.584 0.159 0.000 1.186 146 A CA 1.570 53.665 52.037 0.097 0.000 0.620 146 A CB -0.827 18.212 19.000 0.066 0.000 0.822 146 A HN 0.197 nan 8.150 nan 0.000 0.443 147 V N 0.816 120.790 119.914 0.101 0.000 2.332 147 V HA -0.343 3.777 4.120 -0.001 0.000 0.248 147 V C 2.200 178.376 176.094 0.136 0.000 1.055 147 V CA 2.459 64.834 62.300 0.124 0.000 1.038 147 V CB -1.132 30.752 31.823 0.101 0.000 0.651 147 V HN 0.670 nan 8.190 nan 0.000 0.450 148 N N -1.415 117.333 118.700 0.079 0.000 2.188 148 N HA -0.201 4.538 4.740 -0.001 0.000 0.184 148 N C 1.898 177.505 175.510 0.161 0.000 1.018 148 N CA 1.367 54.480 53.050 0.104 0.000 0.858 148 N CB -0.234 38.267 38.487 0.024 0.000 0.989 148 N HN 0.621 nan 8.380 nan 0.000 0.426 149 Y N 1.738 122.073 120.300 0.058 0.000 2.163 149 Y HA -0.109 4.440 4.550 -0.001 0.000 0.288 149 Y C 2.291 178.228 175.900 0.062 0.000 1.136 149 Y CA 1.383 59.511 58.100 0.047 0.000 1.147 149 Y CB -0.486 37.989 38.460 0.024 0.000 0.987 149 Y HN 0.017 nan 8.280 nan 0.000 0.509 150 A N 1.138 123.987 122.820 0.048 0.000 1.877 150 A HA -0.242 4.077 4.320 -0.001 0.000 0.216 150 A C 2.322 179.890 177.584 -0.028 0.000 1.186 150 A CA 1.597 53.629 52.037 -0.008 0.000 0.620 150 A CB -1.801 17.282 19.000 0.139 0.000 0.822 150 A HN 0.858 nan 8.150 nan 0.000 0.443 151 W N 1.218 122.475 121.300 -0.072 0.000 2.335 151 W HA -0.218 4.442 4.660 -0.001 0.000 0.311 151 W C 1.649 178.113 176.519 -0.090 0.000 1.213 151 W CA 1.942 59.252 57.345 -0.059 0.000 1.274 151 W CB -0.567 28.876 29.460 -0.028 0.000 1.148 151 W HN 0.552 nan 8.180 nan 0.000 0.498 152 N N 0.117 118.780 118.700 -0.061 0.000 2.309 152 N HA -0.156 4.583 4.740 -0.001 0.000 0.182 152 N C 1.537 176.876 175.510 -0.284 0.000 1.018 152 N CA 0.911 53.860 53.050 -0.168 0.000 0.876 152 N CB -0.239 38.217 38.487 -0.051 0.000 0.972 152 N HN -0.074 nan 8.380 nan 0.000 0.434 153 K N 0.179 120.359 120.400 -0.367 0.000 2.525 153 K HA 0.056 4.375 4.320 -0.001 0.000 0.192 153 K C 0.892 177.317 176.600 -0.291 0.000 1.029 153 K CA 0.479 56.551 56.287 -0.358 0.000 1.029 153 K CB 0.315 32.535 32.500 -0.467 0.000 0.814 153 K HN 0.347 nan 8.250 nan 0.000 0.503 154 G N 1.208 109.790 108.800 -0.363 0.000 2.131 154 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.201 154 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.201 154 G C -0.242 174.455 174.900 -0.337 0.000 1.000 154 G CA -0.108 44.752 45.100 -0.400 0.000 0.680 154 G HN 0.188 nan 8.290 nan 0.000 0.514 155 S N -0.561 114.978 115.700 -0.269 0.000 2.451 155 S HA 0.635 5.105 4.470 -0.001 0.000 0.301 155 S C 0.330 174.916 174.600 -0.025 0.000 1.116 155 S CA -0.160 57.972 58.200 -0.114 0.000 1.093 155 S CB 2.483 65.665 63.200 -0.030 0.000 1.017 155 S HN 1.223 nan 8.310 nan 0.000 0.482 156 V N 4.921 124.860 119.914 0.043 0.000 2.555 156 V HA 0.400 4.519 4.120 -0.001 0.000 0.286 156 V C -0.537 175.686 176.094 0.215 0.000 1.044 156 V CA 0.021 62.458 62.300 0.228 0.000 1.026 156 V CB 0.856 32.794 31.823 0.191 0.000 0.981 156 V HN 0.641 nan 8.190 nan 0.000 0.480 157 V N 7.294 127.374 119.914 0.276 0.000 2.370 157 V HA 0.488 4.607 4.120 -0.001 0.000 0.283 157 V C -0.187 175.993 176.094 0.144 0.000 1.023 157 V CA -0.405 62.011 62.300 0.192 0.000 0.857 157 V CB 1.601 33.548 31.823 0.207 0.000 0.985 157 V HN 0.719 nan 8.190 nan 0.000 0.443 158 V N 3.829 123.815 119.914 0.121 0.000 2.540 158 V HA 0.948 5.067 4.120 -0.001 0.000 0.302 158 V C 0.084 176.238 176.094 0.100 0.000 1.035 158 V CA -0.406 61.952 62.300 0.096 0.000 0.873 158 V CB 1.679 33.553 31.823 0.085 0.000 0.992 158 V HN 1.032 nan 8.190 nan 0.000 0.428 159 A N 3.211 126.085 122.820 0.090 0.000 2.549 159 A HA 0.925 5.245 4.320 -0.001 0.000 0.297 159 A C -0.349 177.289 177.584 0.089 0.000 1.061 159 A CA -0.259 51.838 52.037 0.099 0.000 0.690 159 A CB 1.648 20.710 19.000 0.104 0.000 1.287 159 A HN 1.476 nan 8.150 nan 0.000 0.402 160 A N 0.770 123.651 122.820 0.101 0.000 2.401 160 A HA 0.580 4.899 4.320 -0.001 0.000 0.259 160 A C 1.317 178.955 177.584 0.090 0.000 1.103 160 A CA 0.306 52.404 52.037 0.102 0.000 0.789 160 A CB 0.197 19.267 19.000 0.117 0.000 1.035 160 A HN 2.193 nan 8.150 nan 0.000 0.491 161 A N 2.166 125.044 122.820 0.097 0.000 1.969 161 A HA 0.442 4.761 4.320 -0.001 0.000 0.218 161 A C 1.419 179.045 177.584 0.070 0.000 1.169 161 A CA 1.676 53.763 52.037 0.083 0.000 0.635 161 A CB -0.727 18.345 19.000 0.120 0.000 0.810 161 A HN 2.770 nan 8.150 nan 0.000 0.445 162 G N -1.962 106.899 108.800 0.100 0.000 2.406 162 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.680 162 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.680 162 G C -0.521 174.469 174.900 0.150 0.000 1.338 162 G CA -0.238 44.919 45.100 0.095 0.000 0.941 162 G HN 0.277 nan 8.290 nan 0.000 0.633 163 N N 0.308 119.092 118.700 0.140 0.000 2.321 163 N HA 0.386 5.125 4.740 -0.001 0.000 0.242 163 N C 1.583 177.195 175.510 0.169 0.000 1.141 163 N CA 0.292 53.474 53.050 0.220 0.000 0.864 163 N CB 0.860 39.419 38.487 0.120 0.000 1.100 163 N HN 0.758 nan 8.380 nan 0.000 0.510 164 A N 0.461 123.347 122.820 0.110 0.000 2.206 164 A HA 0.231 4.551 4.320 -0.001 0.000 0.211 164 A C 1.837 179.462 177.584 0.068 0.000 1.158 164 A CA 0.668 52.745 52.037 0.067 0.000 0.761 164 A CB -0.422 18.591 19.000 0.021 0.000 0.801 164 A HN 0.350 nan 8.150 nan 0.000 0.473 165 G N -0.113 108.752 108.800 0.107 0.000 2.203 165 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.263 165 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.263 165 G C -0.017 174.922 174.900 0.064 0.000 1.012 165 G CA 1.100 46.274 45.100 0.123 0.000 0.749 165 G HN 1.184 nan 8.290 nan 0.000 0.512 166 N N -2.732 115.909 118.700 -0.099 0.000 3.387 166 N HA 0.626 5.365 4.740 -0.001 0.000 0.322 166 N C 0.650 175.868 175.510 -0.485 0.000 1.588 166 N CA 0.201 53.062 53.050 -0.316 0.000 0.778 166 N CB -0.014 38.382 38.487 -0.151 0.000 1.883 166 N HN 0.335 nan 8.380 nan 0.000 0.628 167 T N -3.908 110.388 114.554 -0.429 0.000 3.145 167 T HA 0.541 4.890 4.350 -0.001 0.000 0.255 167 T C 0.520 175.109 174.700 -0.184 0.000 1.039 167 T CA -0.255 61.641 62.100 -0.340 0.000 0.928 167 T CB -0.862 67.828 68.868 -0.296 0.000 1.029 167 T HN 0.766 nan 8.240 nan 0.000 0.554 168 A N 2.923 125.648 122.820 -0.159 0.000 2.520 168 A HA 0.484 4.804 4.320 -0.001 0.000 0.245 168 A C -2.160 175.314 177.584 -0.184 0.000 1.072 168 A CA -1.137 50.815 52.037 -0.142 0.000 0.761 168 A CB -0.404 18.536 19.000 -0.100 0.000 1.004 168 A HN 0.295 nan 8.150 nan 0.000 0.499 169 P HA 0.020 nan 4.420 nan 0.000 0.262 169 P C -0.437 176.606 177.300 -0.428 0.000 1.182 169 P CA 0.418 63.181 63.100 -0.561 0.000 0.761 169 P CB 0.340 31.418 31.700 -1.037 0.000 0.795 170 N N 2.364 120.817 118.700 -0.412 0.000 2.370 170 N HA 0.312 5.051 4.740 -0.001 0.000 0.303 170 N C -0.881 174.277 175.510 -0.587 0.000 1.103 170 N CA -0.362 52.506 53.050 -0.304 0.000 0.848 170 N CB 1.197 39.636 38.487 -0.081 0.000 1.235 170 N HN 0.308 nan 8.380 nan 0.000 0.496 171 Y N 0.720 120.981 120.300 -0.065 0.000 2.446 171 Y HA 0.331 4.880 4.550 -0.001 0.000 0.338 171 Y C -1.237 174.674 175.900 0.018 0.000 1.055 171 Y CA -1.677 56.298 58.100 -0.208 0.000 1.101 171 Y CB 1.549 39.791 38.460 -0.364 0.000 1.221 171 Y HN 0.436 nan 8.280 nan 0.000 0.460 172 P HA -0.035 nan 4.420 nan 0.000 0.241 172 P C 0.899 178.156 177.300 -0.072 0.000 1.191 172 P CA 1.030 64.136 63.100 0.010 0.000 0.771 172 P CB 0.133 31.972 31.700 0.231 0.000 0.929 173 A N 0.055 122.841 122.820 -0.056 0.000 1.958 173 A HA -0.250 4.069 4.320 -0.001 0.000 0.221 173 A C 2.216 179.753 177.584 -0.077 0.000 1.178 173 A CA 1.477 53.494 52.037 -0.034 0.000 0.642 173 A CB -2.009 16.983 19.000 -0.013 0.000 0.816 173 A HN 0.207 nan 8.150 nan 0.000 0.453 174 Y N -0.995 119.047 120.300 -0.429 0.000 2.333 174 Y HA -0.123 4.427 4.550 -0.001 0.000 0.290 174 Y C 0.135 175.921 175.900 -0.190 0.000 1.144 174 Y CA 0.345 58.192 58.100 -0.422 0.000 1.228 174 Y CB -0.175 37.790 38.460 -0.825 0.000 0.985 174 Y HN 0.340 nan 8.280 nan 0.000 0.542 175 Y N 0.873 121.190 120.300 0.028 0.000 2.610 175 Y HA -0.044 4.505 4.550 -0.001 0.000 0.332 175 Y C 1.992 177.804 175.900 -0.146 0.000 1.201 175 Y CA -0.284 57.802 58.100 -0.023 0.000 1.465 175 Y CB 0.408 38.893 38.460 0.041 0.000 1.283 175 Y HN 0.111 nan 8.280 nan 0.000 0.563 176 S N 0.504 116.201 115.700 -0.005 0.000 2.420 176 S HA -0.262 4.207 4.470 -0.001 0.000 0.237 176 S C 1.079 175.544 174.600 -0.227 0.000 1.023 176 S CA 1.748 59.863 58.200 -0.141 0.000 0.991 176 S CB -0.455 62.660 63.200 -0.140 0.000 0.792 176 S HN 0.805 nan 8.310 nan 0.000 0.488 177 N N 1.477 120.037 118.700 -0.232 0.000 2.336 177 N HA 0.419 5.158 4.740 -0.001 0.000 0.189 177 N C -0.047 175.306 175.510 -0.261 0.000 1.113 177 N CA 0.353 53.130 53.050 -0.455 0.000 0.858 177 N CB 0.270 38.445 38.487 -0.521 0.000 0.970 177 N HN 0.540 nan 8.380 nan 0.000 0.471 178 A N 0.673 123.439 122.820 -0.090 0.000 2.292 178 A HA 0.489 4.808 4.320 -0.001 0.000 0.319 178 A C -0.201 177.363 177.584 -0.034 0.000 1.206 178 A CA -0.577 51.459 52.037 -0.002 0.000 0.835 178 A CB 0.392 19.440 19.000 0.080 0.000 1.164 178 A HN 0.151 nan 8.150 nan 0.000 0.505 179 I N 2.466 123.036 120.570 -0.000 0.000 2.379 179 I HA 0.304 4.474 4.170 -0.001 0.000 0.290 179 I C 0.903 177.036 176.117 0.026 0.000 1.063 179 I CA 0.225 61.526 61.300 0.003 0.000 1.351 179 I CB 1.103 39.117 38.000 0.022 0.000 1.410 179 I HN 0.679 nan 8.210 nan 0.000 0.505 180 A N 7.056 129.889 122.820 0.021 0.000 2.328 180 A HA 0.627 4.946 4.320 -0.001 0.000 0.284 180 A C -0.331 177.290 177.584 0.062 0.000 1.160 180 A CA -0.379 51.684 52.037 0.044 0.000 0.818 180 A CB 0.620 19.644 19.000 0.040 0.000 1.087 180 A HN 0.489 nan 8.150 nan 0.000 0.504 181 V N 2.469 122.425 119.914 0.069 0.000 2.409 181 V HA 0.615 4.735 4.120 -0.001 0.000 0.291 181 V C 0.686 176.834 176.094 0.090 0.000 1.020 181 V CA -0.160 62.175 62.300 0.059 0.000 0.848 181 V CB 1.073 32.925 31.823 0.050 0.000 0.990 181 V HN 1.193 nan 8.190 nan 0.000 0.430 182 A N 3.597 126.475 122.820 0.096 0.000 2.239 182 A HA 0.857 5.176 4.320 -0.001 0.000 0.303 182 A C 0.186 177.795 177.584 0.041 0.000 1.114 182 A CA -0.396 51.729 52.037 0.147 0.000 0.871 182 A CB 1.334 20.551 19.000 0.362 0.000 1.201 182 A HN 0.835 nan 8.150 nan 0.000 0.506 183 S N -0.750 114.981 115.700 0.051 0.000 2.473 183 S HA 0.674 5.143 4.470 -0.001 0.000 0.307 183 S C -0.115 174.434 174.600 -0.085 0.000 1.094 183 S CA 0.101 58.298 58.200 -0.005 0.000 1.070 183 S CB 0.744 64.016 63.200 0.119 0.000 1.019 183 S HN 1.315 nan 8.310 nan 0.000 0.480 184 T N 1.338 115.835 114.554 -0.095 0.000 2.940 184 T HA 0.723 5.072 4.350 -0.001 0.000 0.288 184 T C -0.603 174.107 174.700 0.017 0.000 1.045 184 T CA -0.766 61.297 62.100 -0.062 0.000 1.018 184 T CB 1.339 70.142 68.868 -0.108 0.000 1.151 184 T HN 0.669 nan 8.240 nan 0.000 0.529 185 D N -0.156 120.268 120.400 0.039 0.000 2.627 185 D HA 0.289 4.929 4.640 -0.001 0.000 0.259 185 D C 1.109 177.430 176.300 0.035 0.000 1.164 185 D CA -0.712 53.339 54.000 0.085 0.000 1.087 185 D CB 0.230 41.045 40.800 0.026 0.000 1.217 185 D HN 0.420 nan 8.370 nan 0.000 0.630 186 Q N -0.851 118.801 119.800 -0.247 0.000 2.170 186 Q HA 0.043 4.382 4.340 -0.001 0.000 0.203 186 Q C 0.955 176.828 176.000 -0.212 0.000 0.976 186 Q CA 1.213 56.674 55.803 -0.569 0.000 0.858 186 Q CB -0.243 28.076 28.738 -0.698 0.000 0.907 186 Q HN 0.375 nan 8.270 nan 0.000 0.433 187 N N 0.557 119.189 118.700 -0.113 0.000 2.383 187 N HA -0.034 4.705 4.740 -0.001 0.000 0.192 187 N C -0.656 174.846 175.510 -0.012 0.000 1.141 187 N CA 0.356 53.373 53.050 -0.056 0.000 0.851 187 N CB 0.498 38.962 38.487 -0.040 0.000 0.976 187 N HN 0.096 nan 8.380 nan 0.000 0.465 188 D N 0.619 121.020 120.400 0.002 0.000 2.837 188 D HA -0.153 4.486 4.640 -0.001 0.000 0.230 188 D C -0.636 175.711 176.300 0.078 0.000 1.152 188 D CA 0.804 54.824 54.000 0.033 0.000 0.736 188 D CB -1.361 39.458 40.800 0.032 0.000 1.084 188 D HN 0.299 nan 8.370 nan 0.000 0.429 189 N N 0.772 119.508 118.700 0.059 0.000 2.487 189 N HA 0.144 4.884 4.740 -0.001 0.000 0.292 189 N C 0.415 175.974 175.510 0.081 0.000 1.108 189 N CA -0.481 52.620 53.050 0.085 0.000 0.956 189 N CB 1.168 39.672 38.487 0.027 0.000 1.176 189 N HN 0.144 nan 8.380 nan 0.000 0.484 190 K N 0.668 121.150 120.400 0.136 0.000 2.511 190 K HA -0.010 4.309 4.320 -0.001 0.000 0.280 190 K C -0.300 176.188 176.600 -0.186 0.000 1.008 190 K CA 0.151 56.452 56.287 0.023 0.000 1.050 190 K CB 0.305 32.641 32.500 -0.274 0.000 0.889 190 K HN 0.403 nan 8.250 nan 0.000 0.484 191 S N 2.581 118.097 115.700 -0.306 0.000 2.549 191 S HA -0.062 4.408 4.470 -0.001 0.000 0.283 191 S C 1.461 175.685 174.600 -0.626 0.000 1.320 191 S CA -0.094 57.753 58.200 -0.589 0.000 1.058 191 S CB 1.274 63.789 63.200 -1.141 0.000 0.882 191 S HN 0.818 nan 8.310 nan 0.000 0.498 192 S N 3.337 118.807 115.700 -0.384 0.000 2.387 192 S HA -0.243 4.226 4.470 -0.001 0.000 0.230 192 S C 1.592 176.105 174.600 -0.145 0.000 1.035 192 S CA 1.786 59.870 58.200 -0.195 0.000 1.014 192 S CB -0.958 62.228 63.200 -0.024 0.000 0.836 192 S HN 0.837 nan 8.310 nan 0.000 0.466 193 F N 2.065 122.038 119.950 0.039 0.000 2.451 193 F HA 0.347 4.873 4.527 -0.001 0.000 0.299 193 F C 1.204 177.041 175.800 0.063 0.000 1.101 193 F CA 0.072 58.100 58.000 0.047 0.000 1.436 193 F CB -1.088 37.935 39.000 0.038 0.000 1.074 193 F HN 0.141 nan 8.300 nan 0.000 0.553 194 S N 1.330 116.882 115.700 -0.247 0.000 2.525 194 S HA 0.092 4.561 4.470 -0.001 0.000 0.285 194 S C 0.401 175.106 174.600 0.176 0.000 1.283 194 S CA -0.436 57.766 58.200 0.004 0.000 1.072 194 S CB -0.060 63.082 63.200 -0.096 0.000 0.867 194 S HN 0.324 nan 8.310 nan 0.000 0.492 195 T N 5.998 120.665 114.554 0.188 0.000 2.934 195 T HA 0.293 4.642 4.350 -0.001 0.000 0.306 195 T C -0.374 174.470 174.700 0.241 0.000 1.042 195 T CA 0.550 62.733 62.100 0.137 0.000 1.145 195 T CB -0.268 68.645 68.868 0.076 0.000 0.982 195 T HN 0.671 nan 8.240 nan 0.000 0.544 196 Y N -0.406 119.909 120.300 0.025 0.000 2.689 196 Y HA 0.835 5.384 4.550 -0.001 0.000 0.333 196 Y C -0.003 175.925 175.900 0.046 0.000 1.190 196 Y CA -0.954 57.175 58.100 0.048 0.000 1.063 196 Y CB 1.200 39.623 38.460 -0.061 0.000 1.294 196 Y HN 0.984 nan 8.280 nan 0.000 0.466 197 G N -0.196 108.766 108.800 0.269 0.000 2.369 197 G HA2 0.271 4.230 3.960 -0.001 0.000 0.293 197 G HA3 0.271 4.230 3.960 -0.001 0.000 0.293 197 G C -0.142 174.831 174.900 0.121 0.000 1.301 197 G CA -0.319 44.854 45.100 0.122 0.000 0.913 197 G HN 1.338 nan 8.290 nan 0.000 0.540 198 S N -1.051 114.692 115.700 0.073 0.000 2.461 198 S HA -0.017 4.453 4.470 -0.001 0.000 0.228 198 S C 2.500 177.132 174.600 0.052 0.000 1.005 198 S CA 2.150 60.382 58.200 0.054 0.000 0.942 198 S CB -0.303 62.913 63.200 0.028 0.000 0.776 198 S HN 1.930 nan 8.310 nan 0.000 0.514 199 V N -0.228 119.720 119.914 0.058 0.000 2.759 199 V HA 0.147 4.266 4.120 -0.001 0.000 0.256 199 V C 1.051 177.170 176.094 0.043 0.000 1.080 199 V CA 0.185 62.498 62.300 0.021 0.000 1.101 199 V CB -1.261 30.605 31.823 0.071 0.000 0.698 199 V HN 0.359 nan 8.190 nan 0.000 0.477 200 V N 2.446 122.427 119.914 0.112 0.000 2.530 200 V HA 0.188 4.307 4.120 -0.001 0.000 0.282 200 V C 1.100 177.300 176.094 0.177 0.000 1.048 200 V CA 0.120 62.514 62.300 0.158 0.000 0.997 200 V CB 1.065 33.038 31.823 0.249 0.000 0.987 200 V HN 0.432 nan 8.190 nan 0.000 0.477 201 D N 2.619 123.094 120.400 0.126 0.000 2.202 201 D HA 0.101 4.740 4.640 -0.001 0.000 0.214 201 D C 0.310 176.684 176.300 0.123 0.000 0.967 201 D CA 1.157 55.215 54.000 0.097 0.000 0.871 201 D CB 0.938 41.756 40.800 0.031 0.000 1.020 201 D HN 0.341 nan 8.370 nan 0.000 0.474 202 V N -0.500 119.456 119.914 0.069 0.000 3.159 202 V HA 0.656 4.775 4.120 -0.001 0.000 0.308 202 V C -1.512 174.454 176.094 -0.214 0.000 1.190 202 V CA -0.765 61.489 62.300 -0.077 0.000 1.037 202 V CB 2.250 34.034 31.823 -0.065 0.000 1.060 202 V HN 0.189 nan 8.190 nan 0.000 0.437 203 A N 2.161 124.656 122.820 -0.541 0.000 2.384 203 A HA 1.070 5.389 4.320 -0.001 0.000 0.312 203 A C -0.527 176.832 177.584 -0.376 0.000 1.113 203 A CA 0.001 51.682 52.037 -0.593 0.000 0.779 203 A CB 1.857 20.058 19.000 -1.333 0.000 1.307 203 A HN 2.015 nan 8.150 nan 0.000 0.436 204 A N 0.801 123.465 122.820 -0.259 0.000 2.609 204 A HA 0.856 5.175 4.320 -0.001 0.000 0.291 204 A C -3.183 174.275 177.584 -0.210 0.000 1.096 204 A CA -1.637 50.272 52.037 -0.213 0.000 0.684 204 A CB 0.990 19.924 19.000 -0.110 0.000 1.282 204 A HN 0.481 nan 8.150 nan 0.000 0.412 205 P HA 0.259 nan 4.420 nan 0.000 0.263 205 P C 0.671 177.881 177.300 -0.150 0.000 1.195 205 P CA 0.957 63.892 63.100 -0.274 0.000 0.762 205 P CB 0.797 32.141 31.700 -0.593 0.000 0.799 206 G N 1.415 110.225 108.800 0.017 0.000 3.581 206 G HA2 0.058 4.017 3.960 -0.001 0.000 0.248 206 G HA3 0.058 4.017 3.960 -0.001 0.000 0.248 206 G C -0.035 174.927 174.900 0.103 0.000 1.037 206 G CA 0.092 45.253 45.100 0.102 0.000 0.902 206 G HN 0.422 nan 8.290 nan 0.000 0.512 207 S N 0.266 116.023 115.700 0.096 0.000 2.429 207 S HA 0.390 4.860 4.470 -0.001 0.000 0.302 207 S C -0.424 174.053 174.600 -0.204 0.000 1.115 207 S CA -0.531 57.596 58.200 -0.121 0.000 1.095 207 S CB 0.299 63.533 63.200 0.058 0.000 0.987 207 S HN 0.402 nan 8.310 nan 0.000 0.474 208 W N 2.443 123.903 121.300 0.265 0.000 6.199 208 W HA -0.167 4.492 4.660 -0.001 0.000 0.416 208 W C -0.591 176.107 176.519 0.298 0.000 1.636 208 W CA -0.354 57.132 57.345 0.235 0.000 1.040 208 W CB -1.405 28.174 29.460 0.199 0.000 2.854 208 W HN 0.396 nan 8.180 nan 0.000 1.467 209 I N 1.185 121.824 120.570 0.116 0.000 2.396 209 I HA 0.070 4.240 4.170 -0.001 0.000 0.289 209 I C 0.550 176.883 176.117 0.361 0.000 1.056 209 I CA -1.122 60.296 61.300 0.197 0.000 1.365 209 I CB -0.327 37.769 38.000 0.160 0.000 1.407 209 I HN 0.101 nan 8.210 nan 0.000 0.509 210 Y N 5.686 126.080 120.300 0.157 0.000 2.336 210 Y HA 0.392 4.941 4.550 -0.001 0.000 0.335 210 Y C 0.596 176.518 175.900 0.037 0.000 1.046 210 Y CA 0.509 58.699 58.100 0.149 0.000 1.198 210 Y CB 1.059 39.589 38.460 0.116 0.000 1.182 210 Y HN 0.720 nan 8.280 nan 0.000 0.502 211 S N 2.436 117.918 115.700 -0.362 0.000 2.752 211 S HA 0.395 4.864 4.470 -0.001 0.000 0.284 211 S C -1.001 173.368 174.600 -0.384 0.000 1.189 211 S CA -0.528 57.372 58.200 -0.499 0.000 0.835 211 S CB 0.761 63.399 63.200 -0.938 0.000 1.192 211 S HN 0.766 nan 8.310 nan 0.000 0.506 212 T N 0.545 114.910 114.554 -0.315 0.000 2.926 212 T HA 0.522 4.871 4.350 -0.001 0.000 0.307 212 T C -0.885 173.715 174.700 -0.167 0.000 1.059 212 T CA 0.065 61.902 62.100 -0.438 0.000 1.122 212 T CB 0.422 68.846 68.868 -0.740 0.000 0.972 212 T HN 0.588 nan 8.240 nan 0.000 0.545 213 Y N 2.024 122.178 120.300 -0.244 0.000 2.480 213 Y HA 0.419 4.969 4.550 -0.001 0.000 0.329 213 Y C -2.856 173.041 175.900 -0.005 0.000 1.127 213 Y CA -2.343 55.726 58.100 -0.051 0.000 1.037 213 Y CB 2.181 40.642 38.460 0.001 0.000 1.320 213 Y HN 0.527 nan 8.280 nan 0.000 0.446 214 P HA 0.179 nan 4.420 nan 0.000 0.271 214 P C -0.981 176.276 177.300 -0.072 0.000 1.218 214 P CA 0.062 63.059 63.100 -0.172 0.000 0.780 214 P CB 0.752 32.313 31.700 -0.231 0.000 0.901 215 T N 1.645 116.175 114.554 -0.040 0.000 2.753 215 T HA 0.226 4.576 4.350 -0.001 0.000 0.297 215 T C 0.304 174.920 174.700 -0.141 0.000 0.981 215 T CA -0.266 61.784 62.100 -0.082 0.000 0.956 215 T CB -0.319 68.511 68.868 -0.064 0.000 0.936 215 T HN 0.400 nan 8.240 nan 0.000 0.463 216 S N 1.312 116.839 115.700 -0.288 0.000 3.641 216 S HA -0.147 4.322 4.470 -0.001 0.000 0.346 216 S C 0.503 174.803 174.600 -0.499 0.000 1.074 216 S CA 1.280 59.060 58.200 -0.699 0.000 1.026 216 S CB -1.361 61.600 63.200 -0.397 0.000 0.908 216 S HN 0.918 nan 8.310 nan 0.000 0.479 217 T N -1.144 113.244 114.554 -0.277 0.000 2.645 217 T HA 0.794 5.143 4.350 -0.001 0.000 0.273 217 T C -1.761 172.615 174.700 -0.541 0.000 0.960 217 T CA -0.492 61.469 62.100 -0.231 0.000 1.051 217 T CB 0.943 69.824 68.868 0.023 0.000 1.366 217 T HN 0.178 nan 8.240 nan 0.000 0.536 218 Y N -0.506 119.866 120.300 0.120 0.000 2.534 218 Y HA 0.741 5.290 4.550 -0.001 0.000 0.345 218 Y C -0.038 175.749 175.900 -0.189 0.000 1.031 218 Y CA -0.919 57.071 58.100 -0.185 0.000 1.022 218 Y CB 2.285 40.414 38.460 -0.551 0.000 1.292 218 Y HN 0.880 nan 8.280 nan 0.000 0.459 219 A N 0.968 123.682 122.820 -0.177 0.000 2.572 219 A HA 0.695 5.014 4.320 -0.001 0.000 0.295 219 A C -1.266 176.452 177.584 0.222 0.000 1.072 219 A CA -0.800 51.217 52.037 -0.033 0.000 0.691 219 A CB 1.709 20.409 19.000 -0.500 0.000 1.291 219 A HN 0.597 nan 8.150 nan 0.000 0.404 220 S N 1.438 117.364 115.700 0.376 0.000 2.438 220 S HA 0.704 5.173 4.470 -0.001 0.000 0.293 220 S C -0.592 174.171 174.600 0.272 0.000 1.141 220 S CA -0.387 58.094 58.200 0.469 0.000 1.080 220 S CB -0.452 63.087 63.200 0.565 0.000 0.978 220 S HN 0.562 nan 8.310 nan 0.000 0.479 221 L N 3.397 124.649 121.223 0.047 0.000 2.323 221 L HA 0.641 4.980 4.340 -0.001 0.000 0.265 221 L C -0.044 176.558 176.870 -0.446 0.000 1.012 221 L CA -0.839 53.857 54.840 -0.239 0.000 0.820 221 L CB 2.437 44.171 42.059 -0.541 0.000 1.334 221 L HN 0.540 nan 8.230 nan 0.000 0.427 222 S N -0.355 114.963 115.700 -0.637 0.000 2.600 222 S HA 0.960 5.429 4.470 -0.001 0.000 0.300 222 S C -0.285 173.987 174.600 -0.546 0.000 1.087 222 S CA -0.431 57.331 58.200 -0.730 0.000 0.965 222 S CB 2.186 64.717 63.200 -1.116 0.000 1.089 222 S HN 0.969 nan 8.310 nan 0.000 0.496 223 G N 0.206 108.758 108.800 -0.413 0.000 2.350 223 G HA2 0.240 4.199 3.960 -0.001 0.000 0.305 223 G HA3 0.240 4.199 3.960 -0.001 0.000 0.305 223 G C 0.347 175.320 174.900 0.122 0.000 1.479 223 G CA -0.014 44.885 45.100 -0.335 0.000 0.949 223 G HN 0.750 nan 8.290 nan 0.000 0.651 224 T N -1.672 113.022 114.554 0.233 0.000 2.929 224 T HA -0.051 4.298 4.350 -0.001 0.000 0.271 224 T C 2.355 177.136 174.700 0.134 0.000 1.085 224 T CA 2.362 64.585 62.100 0.205 0.000 1.125 224 T CB -0.152 68.833 68.868 0.195 0.000 0.874 224 T HN 0.550 nan 8.240 nan 0.000 0.494 225 S N 1.309 117.078 115.700 0.114 0.000 2.370 225 S HA -0.041 4.428 4.470 -0.001 0.000 0.226 225 S C 1.835 176.470 174.600 0.058 0.000 1.033 225 S CA 1.613 59.887 58.200 0.122 0.000 1.011 225 S CB -0.406 62.933 63.200 0.231 0.000 0.852 225 S HN 0.402 nan 8.310 nan 0.000 0.457 226 M N 0.593 120.226 119.600 0.055 0.000 2.447 226 M HA 0.235 4.714 4.480 -0.001 0.000 0.264 226 M C 2.044 178.438 176.300 0.156 0.000 1.095 226 M CA 0.675 56.021 55.300 0.076 0.000 1.125 226 M CB -0.565 32.083 32.600 0.079 0.000 1.389 226 M HN 0.297 nan 8.290 nan 0.000 0.459 227 A N -0.717 122.200 122.820 0.161 0.000 1.929 227 A HA -0.096 4.223 4.320 -0.001 0.000 0.216 227 A C 2.226 179.909 177.584 0.165 0.000 1.176 227 A CA 1.968 54.115 52.037 0.184 0.000 0.628 227 A CB -1.122 17.937 19.000 0.098 0.000 0.816 227 A HN 0.420 nan 8.150 nan 0.000 0.444 228 T N 1.050 115.670 114.554 0.109 0.000 2.607 228 T HA -0.110 4.239 4.350 -0.001 0.000 0.267 228 T C -0.277 174.460 174.700 0.062 0.000 1.049 228 T CA 2.030 64.180 62.100 0.083 0.000 1.162 228 T CB -1.339 67.580 68.868 0.084 0.000 0.863 228 T HN 0.388 nan 8.240 nan 0.000 0.424 229 P HA -0.045 nan 4.420 nan 0.000 0.222 229 P C 0.795 178.048 177.300 -0.078 0.000 1.147 229 P CA 1.167 64.240 63.100 -0.045 0.000 0.790 229 P CB -0.142 31.489 31.700 -0.114 0.000 0.780 230 H N -1.238 117.835 119.070 0.004 0.000 2.321 230 H HA -0.076 4.479 4.556 -0.001 0.000 0.300 230 H C 1.855 177.191 175.328 0.013 0.000 1.087 230 H CA 1.330 57.380 56.048 0.004 0.000 1.319 230 H CB -0.891 28.856 29.762 -0.026 0.000 1.379 230 H HN -0.126 nan 8.280 nan 0.000 0.501 231 V N 0.575 120.564 119.914 0.125 0.000 2.427 231 V HA -0.218 3.901 4.120 -0.001 0.000 0.248 231 V C 2.514 178.644 176.094 0.061 0.000 1.051 231 V CA 1.485 63.827 62.300 0.071 0.000 1.048 231 V CB -0.895 30.957 31.823 0.048 0.000 0.666 231 V HN 0.569 nan 8.190 nan 0.000 0.456 232 A N 0.625 123.479 122.820 0.057 0.000 1.930 232 A HA -0.053 4.266 4.320 -0.001 0.000 0.217 232 A C 2.397 180.009 177.584 0.047 0.000 1.175 232 A CA 1.809 53.877 52.037 0.051 0.000 0.627 232 A CB -1.049 17.979 19.000 0.046 0.000 0.815 232 A HN 0.515 nan 8.150 nan 0.000 0.443 233 G N -0.497 108.329 108.800 0.044 0.000 2.402 233 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.216 233 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.216 233 G C 1.490 176.445 174.900 0.090 0.000 1.162 233 G CA 1.178 46.315 45.100 0.060 0.000 0.777 233 G HN 0.305 nan 8.290 nan 0.000 0.539 234 V N 1.648 121.617 119.914 0.092 0.000 2.332 234 V HA -0.158 3.962 4.120 -0.001 0.000 0.248 234 V C 3.308 179.440 176.094 0.064 0.000 1.055 234 V CA 2.038 64.388 62.300 0.083 0.000 1.038 234 V CB -0.884 30.975 31.823 0.059 0.000 0.651 234 V HN 0.459 nan 8.190 nan 0.000 0.450 235 A N 0.369 123.222 122.820 0.054 0.000 2.015 235 A HA -0.011 4.308 4.320 -0.001 0.000 0.219 235 A C 2.358 179.969 177.584 0.046 0.000 1.163 235 A CA 1.671 53.736 52.037 0.047 0.000 0.646 235 A CB -0.945 18.087 19.000 0.054 0.000 0.806 235 A HN 0.534 nan 8.150 nan 0.000 0.448 236 G N -0.299 108.531 108.800 0.051 0.000 2.394 236 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.215 236 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.215 236 G C 1.372 176.303 174.900 0.053 0.000 1.165 236 G CA 0.968 46.094 45.100 0.044 0.000 0.784 236 G HN 0.332 nan 8.290 nan 0.000 0.535 237 L N 0.465 121.734 121.223 0.078 0.000 2.013 237 L HA -0.039 4.300 4.340 -0.001 0.000 0.212 237 L C 2.925 179.840 176.870 0.074 0.000 1.073 237 L CA 1.345 56.244 54.840 0.099 0.000 0.753 237 L CB -0.670 41.471 42.059 0.136 0.000 0.890 237 L HN 0.200 nan 8.230 nan 0.000 0.432 238 L N -1.693 119.566 121.223 0.060 0.000 2.027 238 L HA -0.156 4.184 4.340 -0.001 0.000 0.206 238 L C 2.646 179.537 176.870 0.036 0.000 1.074 238 L CA 1.141 56.010 54.840 0.047 0.000 0.745 238 L CB -0.945 41.135 42.059 0.035 0.000 0.898 238 L HN 0.254 nan 8.230 nan 0.000 0.433 239 A N 0.575 123.411 122.820 0.027 0.000 1.958 239 A HA -0.289 4.030 4.320 -0.001 0.000 0.221 239 A C 2.510 180.103 177.584 0.016 0.000 1.178 239 A CA 2.355 54.399 52.037 0.013 0.000 0.642 239 A CB -0.913 18.091 19.000 0.006 0.000 0.816 239 A HN 0.567 nan 8.150 nan 0.000 0.453 240 S N -0.623 115.093 115.700 0.027 0.000 2.442 240 S HA -0.214 4.256 4.470 -0.001 0.000 0.236 240 S C 1.640 176.257 174.600 0.029 0.000 1.007 240 S CA 1.350 59.566 58.200 0.027 0.000 0.965 240 S CB -0.513 62.708 63.200 0.036 0.000 0.773 240 S HN 0.716 nan 8.310 nan 0.000 0.504 241 Q N 0.634 120.454 119.800 0.034 0.000 2.482 241 Q HA 0.226 4.565 4.340 -0.001 0.000 0.209 241 Q C 1.310 177.323 176.000 0.022 0.000 0.961 241 Q CA 0.289 56.112 55.803 0.033 0.000 0.945 241 Q CB -0.260 28.504 28.738 0.043 0.000 1.012 241 Q HN 0.835 nan 8.270 nan 0.000 0.515 242 G N 1.647 110.455 108.800 0.014 0.000 2.143 242 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.248 242 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.248 242 G C -0.087 174.813 174.900 -0.000 0.000 0.991 242 G CA -0.062 45.039 45.100 0.002 0.000 0.689 242 G HN 0.231 nan 8.290 nan 0.000 0.522 243 R N 0.638 121.143 120.500 0.010 0.000 2.738 243 R HA 0.498 4.838 4.340 -0.001 0.000 0.268 243 R C 1.399 177.692 176.300 -0.011 0.000 1.062 243 R CA 0.435 56.544 56.100 0.015 0.000 1.158 243 R CB 0.516 30.840 30.300 0.040 0.000 1.046 243 R HN 0.513 nan 8.270 nan 0.000 0.493 244 S N 0.607 116.297 115.700 -0.017 0.000 2.661 244 S HA 0.284 4.754 4.470 -0.001 0.000 0.265 244 S C 1.196 175.745 174.600 -0.085 0.000 1.225 244 S CA -0.328 57.832 58.200 -0.066 0.000 0.986 244 S CB 1.388 64.552 63.200 -0.061 0.000 1.008 244 S HN 0.665 nan 8.310 nan 0.000 0.565 245 A N 1.237 123.937 122.820 -0.201 0.000 1.902 245 A HA -0.045 4.275 4.320 -0.001 0.000 0.217 245 A C 2.438 179.968 177.584 -0.090 0.000 1.181 245 A CA 2.046 53.898 52.037 -0.309 0.000 0.623 245 A CB -1.740 16.764 19.000 -0.828 0.000 0.818 245 A HN 1.224 nan 8.150 nan 0.000 0.443 246 S N 0.051 115.724 115.700 -0.044 0.000 2.383 246 S HA -0.181 4.288 4.470 -0.001 0.000 0.227 246 S C 1.714 176.416 174.600 0.170 0.000 1.026 246 S CA 1.503 59.837 58.200 0.223 0.000 0.981 246 S CB -0.654 62.656 63.200 0.183 0.000 0.818 246 S HN 0.651 nan 8.310 nan 0.000 0.472 247 N N 1.239 120.002 118.700 0.105 0.000 2.250 247 N HA 0.169 4.908 4.740 -0.001 0.000 0.181 247 N C 1.571 177.125 175.510 0.073 0.000 1.017 247 N CA 0.932 54.059 53.050 0.129 0.000 0.866 247 N CB -0.375 38.187 38.487 0.126 0.000 0.985 247 N HN 0.453 nan 8.380 nan 0.000 0.429 248 I N 0.395 120.997 120.570 0.052 0.000 2.127 248 I HA -0.288 3.882 4.170 -0.001 0.000 0.241 248 I C 2.578 178.705 176.117 0.016 0.000 1.075 248 I CA 1.029 62.345 61.300 0.028 0.000 1.334 248 I CB -0.290 37.730 38.000 0.033 0.000 1.040 248 I HN 0.215 nan 8.210 nan 0.000 0.405 249 R N 1.086 121.647 120.500 0.101 0.000 2.096 249 R HA -0.230 4.109 4.340 -0.001 0.000 0.240 249 R C 2.356 178.640 176.300 -0.027 0.000 1.139 249 R CA 1.873 58.026 56.100 0.089 0.000 0.952 249 R CB -0.326 30.098 30.300 0.207 0.000 0.854 249 R HN 0.390 nan 8.270 nan 0.000 0.436 250 A N 0.584 123.380 122.820 -0.040 0.000 1.902 250 A HA -0.108 4.211 4.320 -0.001 0.000 0.217 250 A C 2.371 179.632 177.584 -0.540 0.000 1.181 250 A CA 1.713 53.660 52.037 -0.149 0.000 0.623 250 A CB -0.825 18.194 19.000 0.032 0.000 0.818 250 A HN 0.566 nan 8.150 nan 0.000 0.443 251 A N -0.034 122.344 122.820 -0.736 0.000 1.883 251 A HA -0.119 4.200 4.320 -0.001 0.000 0.217 251 A C 2.132 179.444 177.584 -0.454 0.000 1.186 251 A CA 1.598 53.040 52.037 -0.992 0.000 0.624 251 A CB -0.649 18.083 19.000 -0.447 0.000 0.822 251 A HN 0.498 nan 8.150 nan 0.000 0.444 252 I N -0.493 119.934 120.570 -0.240 0.000 2.163 252 I HA -0.286 3.884 4.170 -0.001 0.000 0.243 252 I C 2.559 178.600 176.117 -0.127 0.000 1.085 252 I CA 1.873 63.096 61.300 -0.129 0.000 1.347 252 I CB -0.353 37.612 38.000 -0.060 0.000 1.044 252 I HN 0.437 nan 8.210 nan 0.000 0.408 253 E N 0.334 120.455 120.200 -0.132 0.000 2.158 253 E HA -0.118 4.232 4.350 -0.001 0.000 0.191 253 E C 1.249 177.808 176.600 -0.069 0.000 0.982 253 E CA 0.770 57.122 56.400 -0.079 0.000 0.823 253 E CB -0.010 29.661 29.700 -0.049 0.000 0.766 253 E HN 0.479 nan 8.360 nan 0.000 0.468 254 N N -0.086 118.540 118.700 -0.124 0.000 2.280 254 N HA -0.033 4.706 4.740 -0.001 0.000 0.192 254 N C 1.051 176.563 175.510 0.004 0.000 1.109 254 N CA 0.760 53.792 53.050 -0.029 0.000 0.855 254 N CB 0.753 39.276 38.487 0.059 0.000 0.974 254 N HN 0.148 nan 8.380 nan 0.000 0.482 255 T N -3.415 111.105 114.554 -0.058 0.000 3.044 255 T HA 0.458 4.808 4.350 -0.001 0.000 0.260 255 T C 0.736 175.426 174.700 -0.017 0.000 1.019 255 T CA -0.482 61.611 62.100 -0.011 0.000 0.921 255 T CB 0.177 69.032 68.868 -0.021 0.000 1.053 255 T HN 0.081 nan 8.240 nan 0.000 0.533 256 A N 1.889 124.691 122.820 -0.030 0.000 2.531 256 A HA 0.353 4.673 4.320 -0.001 0.000 0.236 256 A C 0.016 177.595 177.584 -0.008 0.000 1.062 256 A CA -0.250 51.767 52.037 -0.033 0.000 0.760 256 A CB -0.104 18.868 19.000 -0.046 0.000 0.995 256 A HN 0.430 nan 8.150 nan 0.000 0.501 257 D N 1.839 122.231 120.400 -0.013 0.000 2.390 257 D HA 0.117 4.756 4.640 -0.001 0.000 0.249 257 D C 0.110 176.430 176.300 0.034 0.000 1.144 257 D CA 0.291 54.297 54.000 0.010 0.000 0.880 257 D CB 0.822 41.623 40.800 0.003 0.000 1.182 257 D HN 0.308 nan 8.370 nan 0.000 0.451 258 K N 3.380 123.813 120.400 0.054 0.000 2.737 258 K HA 0.143 4.462 4.320 -0.001 0.000 0.251 258 K C 0.636 177.297 176.600 0.102 0.000 1.280 258 K CA -0.219 56.121 56.287 0.088 0.000 1.219 258 K CB -0.693 31.844 32.500 0.062 0.000 1.587 258 K HN 0.509 nan 8.250 nan 0.000 0.279 259 I N -1.971 118.682 120.570 0.138 0.000 3.112 259 I HA -0.021 4.148 4.170 -0.001 0.000 0.284 259 I C 0.373 176.597 176.117 0.178 0.000 1.227 259 I CA -0.239 61.154 61.300 0.155 0.000 1.369 259 I CB 0.353 38.451 38.000 0.163 0.000 1.376 259 I HN -0.024 nan 8.210 nan 0.000 0.608 260 S N 3.245 119.014 115.700 0.115 0.000 2.544 260 S HA 0.350 4.819 4.470 -0.001 0.000 0.290 260 S C 0.996 175.578 174.600 -0.030 0.000 1.276 260 S CA 0.567 58.782 58.200 0.024 0.000 1.075 260 S CB 0.292 63.506 63.200 0.024 0.000 0.849 260 S HN 1.232 nan 8.310 nan 0.000 0.494 261 G N 2.983 111.598 108.800 -0.309 0.000 2.238 261 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.217 261 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.217 261 G C 0.198 174.620 174.900 -0.798 0.000 0.996 261 G CA -0.166 44.379 45.100 -0.927 0.000 0.632 261 G HN 0.734 nan 8.290 nan 0.000 0.503 262 T N 1.040 115.445 114.554 -0.247 0.000 2.933 262 T HA 0.420 4.770 4.350 -0.001 0.000 0.306 262 T C 1.741 176.337 174.700 -0.174 0.000 1.045 262 T CA 1.947 64.005 62.100 -0.071 0.000 1.143 262 T CB 0.917 69.910 68.868 0.208 0.000 1.003 262 T HN 2.011 nan 8.240 nan 0.000 0.540 263 G N 2.637 111.356 108.800 -0.136 0.000 2.241 263 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.244 263 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.244 263 G C 0.898 175.699 174.900 -0.165 0.000 0.998 263 G CA 0.610 45.643 45.100 -0.112 0.000 0.621 263 G HN 0.732 nan 8.290 nan 0.000 0.519 264 T N -1.034 113.327 114.554 -0.321 0.000 3.182 264 T HA 0.260 4.609 4.350 -0.001 0.000 0.244 264 T C 1.728 176.331 174.700 -0.162 0.000 0.981 264 T CA 1.252 63.183 62.100 -0.282 0.000 1.182 264 T CB -0.016 68.578 68.868 -0.457 0.000 1.043 264 T HN 0.177 nan 8.240 nan 0.000 0.424 265 Y N 0.468 120.419 120.300 -0.581 0.000 2.420 265 Y HA 0.277 4.827 4.550 -0.001 0.000 0.292 265 Y C 0.276 175.906 175.900 -0.449 0.000 1.119 265 Y CA -1.149 56.536 58.100 -0.693 0.000 1.229 265 Y CB -0.239 37.289 38.460 -1.554 0.000 1.026 265 Y HN 0.442 nan 8.280 nan 0.000 0.554 266 W N -3.873 117.544 121.300 0.195 0.000 3.275 266 W HA 0.707 5.366 4.660 -0.001 0.000 0.306 266 W C 0.196 176.747 176.519 0.053 0.000 1.259 266 W CA -1.439 55.973 57.345 0.112 0.000 1.194 266 W CB 0.649 30.165 29.460 0.094 0.000 1.375 266 W HN -0.261 nan 8.180 nan 0.000 0.564 267 A N 0.744 123.725 122.820 0.269 0.000 1.970 267 A HA 0.058 4.377 4.320 -0.001 0.000 0.216 267 A C 1.643 179.331 177.584 0.173 0.000 1.170 267 A CA 1.576 53.703 52.037 0.151 0.000 0.645 267 A CB -0.208 18.846 19.000 0.090 0.000 0.816 267 A HN 0.589 nan 8.150 nan 0.000 0.447 268 K N -2.176 118.356 120.400 0.220 0.000 2.286 268 K HA 0.440 4.759 4.320 -0.001 0.000 0.203 268 K C 0.869 177.560 176.600 0.151 0.000 1.078 268 K CA 0.978 57.347 56.287 0.138 0.000 0.957 268 K CB 0.602 33.139 32.500 0.061 0.000 1.018 268 K HN 0.589 nan 8.250 nan 0.000 0.484 269 G N -0.221 108.657 108.800 0.130 0.000 2.350 269 G HA2 0.033 3.992 3.960 -0.001 0.000 0.282 269 G HA3 0.033 3.992 3.960 -0.001 0.000 0.282 269 G C -1.699 173.010 174.900 -0.318 0.000 1.314 269 G CA -0.963 44.144 45.100 0.012 0.000 0.915 269 G HN 0.010 nan 8.290 nan 0.000 0.499 270 R N 0.139 120.484 120.500 -0.260 0.000 2.295 270 R HA 0.548 4.888 4.340 -0.001 0.000 0.324 270 R C 0.317 176.512 176.300 -0.174 0.000 0.968 270 R CA -0.488 55.417 56.100 -0.324 0.000 0.837 270 R CB 1.388 31.525 30.300 -0.273 0.000 1.133 270 R HN 0.783 nan 8.270 nan 0.000 0.450 271 V N 4.788 124.603 119.914 -0.165 0.000 2.752 271 V HA -0.104 4.016 4.120 -0.001 0.000 0.306 271 V C -0.332 175.722 176.094 -0.066 0.000 1.099 271 V CA 0.878 63.121 62.300 -0.095 0.000 1.240 271 V CB 0.415 32.195 31.823 -0.071 0.000 0.887 271 V HN 0.781 nan 8.190 nan 0.000 0.499 272 N N 5.069 123.747 118.700 -0.037 0.000 2.573 272 N HA 0.465 5.204 4.740 -0.001 0.000 0.262 272 N C 0.453 175.970 175.510 0.012 0.000 1.029 272 N CA 0.165 53.211 53.050 -0.005 0.000 0.882 272 N CB 1.767 40.262 38.487 0.013 0.000 1.204 272 N HN 0.741 nan 8.380 nan 0.000 0.519 273 A N 3.494 126.327 122.820 0.022 0.000 1.933 273 A HA -0.167 4.153 4.320 -0.001 0.000 0.218 273 A C 1.746 179.369 177.584 0.065 0.000 1.175 273 A CA 1.044 53.102 52.037 0.034 0.000 0.628 273 A CB -0.776 18.238 19.000 0.024 0.000 0.814 273 A HN 0.794 nan 8.150 nan 0.000 0.444 274 Y N 0.580 120.841 120.300 -0.065 0.000 2.181 274 Y HA -0.210 4.339 4.550 -0.002 0.000 0.288 274 Y C 2.236 178.129 175.900 -0.011 0.000 1.146 274 Y CA 2.226 60.294 58.100 -0.053 0.000 1.164 274 Y CB -0.070 38.343 38.460 -0.077 0.000 0.982 274 Y HN 0.252 nan 8.280 nan 0.000 0.515 275 K N -0.231 120.087 120.400 -0.137 0.000 2.217 275 K HA -0.023 4.297 4.320 -0.001 0.000 0.202 275 K C 2.214 178.770 176.600 -0.073 0.000 1.051 275 K CA 0.757 56.952 56.287 -0.153 0.000 0.952 275 K CB -0.144 32.334 32.500 -0.036 0.000 0.736 275 K HN 0.376 nan 8.250 nan 0.000 0.453 276 A N 1.286 124.078 122.820 -0.047 0.000 1.929 276 A HA -0.096 4.223 4.320 -0.001 0.000 0.216 276 A C 2.274 179.862 177.584 0.008 0.000 1.176 276 A CA 1.423 53.438 52.037 -0.035 0.000 0.628 276 A CB -0.652 18.319 19.000 -0.048 0.000 0.816 276 A HN 0.188 nan 8.150 nan 0.000 0.444 277 V N -2.742 117.166 119.914 -0.010 0.000 3.141 277 V HA -0.116 4.004 4.120 -0.001 0.000 0.265 277 V C 1.455 177.549 176.094 -0.001 0.000 1.126 277 V CA 1.888 64.196 62.300 0.013 0.000 1.141 277 V CB -0.870 30.973 31.823 0.034 0.000 0.743 277 V HN 0.604 nan 8.190 nan 0.000 0.492 278 Q N -1.193 118.582 119.800 -0.042 0.000 2.247 278 Q HA 0.267 4.606 4.340 -0.001 0.000 0.204 278 Q C 0.436 176.458 176.000 0.038 0.000 0.872 278 Q CA -0.369 55.405 55.803 -0.048 0.000 0.951 278 Q CB 0.315 28.952 28.738 -0.168 0.000 1.099 278 Q HN 0.823 nan 8.270 nan 0.000 0.501 279 Y N 0.000 120.265 120.300 -0.058 0.000 2.660 279 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 279 Y CA 0.000 58.079 58.100 -0.035 0.000 1.940 279 Y CB 0.000 38.448 38.460 -0.020 0.000 1.050 279 Y HN 0.000 nan 8.280 nan 0.000 0.758