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 1c8v_1_B DATA FIRST_RESID 3 DATA SEQUENCE TLLNPYFGEF GGMYVPQILM PALNQLEEAF VRAQKDPEFQ AQFADLLKNY DATA SEQUENCE AGRPTALTKC QNITAGTRTT LYLKREDLLH GGAHKTNQVL GQALLAKRMG DATA SEQUENCE KSEIIAETGA GQHGVASALA SALLGLKCRI YMGAKDVERQ SPNVFRMRLM DATA SEQUENCE GAEVIPVHSG SATLKDACNE ALRDWSGSYE TAHYMLGTAA GPHPYPTIVR DATA SEQUENCE EFQRMIGEET KAQILDKEGR LPDAVIACVG GGSNAIGMFA DFINDTSVGL DATA SEQUENCE IGVEPGGHGI ETGEHGAPLK HGRVGIYFGM KAPMMQTADG QIEESYSISA DATA SEQUENCE GLDFPSVGPQ HAYLNSIGRA DYVSITDDEA LEAFKTLCRH EGIIPALESS DATA SEQUENCE HALAHALKMM REQPEKEQLL VVNLSGRGDK DIFTVHD 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.698 174.700 -0.003 0.000 1.109 3 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 3 T CB 0.000 68.870 68.868 0.003 0.000 0.612 4 L N -0.173 121.062 121.223 0.021 0.000 2.307 4 L HA 0.397 4.736 4.340 -0.000 0.000 0.211 4 L C 0.468 177.345 176.870 0.012 0.000 1.099 4 L CA 0.522 55.368 54.840 0.011 0.000 0.816 4 L CB -0.208 41.859 42.059 0.015 0.000 0.952 4 L HN 0.438 nan 8.230 nan 0.000 0.455 5 L N -1.202 120.046 121.223 0.041 0.000 2.303 5 L HA 0.367 4.707 4.340 -0.000 0.000 0.266 5 L C -0.178 176.613 176.870 -0.131 0.000 1.011 5 L CA -0.916 53.931 54.840 0.012 0.000 0.818 5 L CB 1.067 43.204 42.059 0.130 0.000 1.326 5 L HN -0.125 nan 8.230 nan 0.000 0.435 6 N N 1.321 119.902 118.700 -0.198 0.000 2.452 6 N HA 0.158 4.897 4.740 -0.000 0.000 0.266 6 N C -2.052 173.097 175.510 -0.602 0.000 1.175 6 N CA -1.477 51.388 53.050 -0.309 0.000 0.945 6 N CB 1.279 39.614 38.487 -0.253 0.000 1.063 6 N HN 0.271 nan 8.380 nan 0.000 0.472 7 P HA 0.093 nan 4.420 nan 0.000 0.241 7 P C -0.805 176.086 177.300 -0.681 0.000 1.191 7 P CA 0.739 63.266 63.100 -0.954 0.000 0.771 7 P CB 0.075 31.353 31.700 -0.703 0.000 0.929 8 Y N -1.331 118.684 120.300 -0.476 0.000 2.509 8 Y HA 0.504 5.054 4.550 -0.000 0.000 0.341 8 Y C -0.004 175.551 175.900 -0.576 0.000 1.038 8 Y CA -0.920 56.975 58.100 -0.341 0.000 1.089 8 Y CB 1.270 39.616 38.460 -0.189 0.000 1.241 8 Y HN -0.302 nan 8.280 nan 0.000 0.468 9 F N 2.013 121.994 119.950 0.051 0.000 2.451 9 F HA 0.507 5.034 4.527 -0.000 0.000 0.367 9 F C 0.820 176.495 175.800 -0.207 0.000 1.100 9 F CA -0.225 57.625 58.000 -0.251 0.000 1.171 9 F CB 0.770 39.723 39.000 -0.078 0.000 1.405 9 F HN 0.788 nan 8.300 nan 0.000 0.482 10 G N 1.804 110.480 108.800 -0.206 0.000 2.536 10 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.280 10 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.280 10 G C 0.994 175.909 174.900 0.025 0.000 1.152 10 G CA 0.444 45.571 45.100 0.046 0.000 0.970 10 G HN 0.507 nan 8.290 nan 0.000 0.549 11 E N 0.090 120.236 120.200 -0.090 0.000 2.435 11 E HA 0.197 4.546 4.350 -0.000 0.000 0.195 11 E C 0.102 176.541 176.600 -0.267 0.000 1.029 11 E CA 0.028 56.209 56.400 -0.366 0.000 0.865 11 E CB 0.011 29.279 29.700 -0.721 0.000 0.833 11 E HN 0.312 nan 8.360 nan 0.000 0.510 12 F N -0.533 119.645 119.950 0.380 0.000 2.458 12 F HA 0.560 5.086 4.527 -0.000 0.000 0.330 12 F C 1.134 177.146 175.800 0.354 0.000 1.082 12 F CA 0.096 58.322 58.000 0.377 0.000 0.995 12 F CB 1.886 41.057 39.000 0.285 0.000 1.170 12 F HN 0.010 nan 8.300 nan 0.000 0.478 13 G N 0.447 109.472 108.800 0.374 0.000 2.541 13 G HA2 0.441 4.401 3.960 -0.000 0.000 0.208 13 G HA3 0.441 4.401 3.960 -0.000 0.000 0.208 13 G C -0.059 174.685 174.900 -0.259 0.000 1.191 13 G CA -0.087 45.046 45.100 0.056 0.000 1.217 13 G HN 1.929 nan 8.290 nan 0.000 0.566 14 G N -1.284 107.000 108.800 -0.861 0.000 2.548 14 G HA2 0.339 4.299 3.960 -0.000 0.000 0.208 14 G HA3 0.339 4.299 3.960 -0.000 0.000 0.208 14 G C -0.058 174.642 174.900 -0.332 0.000 1.308 14 G CA 0.566 45.173 45.100 -0.821 0.000 0.924 14 G HN 1.695 nan 8.290 nan 0.000 0.540 15 M N 0.197 119.574 119.600 -0.372 0.000 3.600 15 M HA 0.323 4.803 4.480 -0.000 0.000 0.397 15 M C -1.046 175.103 176.300 -0.251 0.000 1.860 15 M CA -0.128 55.049 55.300 -0.205 0.000 0.514 15 M CB 1.034 33.531 32.600 -0.172 0.000 1.473 15 M HN 0.429 nan 8.290 nan 0.000 0.485 16 Y N 1.124 121.411 120.300 -0.022 0.000 2.623 16 Y HA 0.354 4.904 4.550 -0.000 0.000 0.341 16 Y C 0.393 176.285 175.900 -0.012 0.000 1.292 16 Y CA -0.529 57.572 58.100 0.001 0.000 1.840 16 Y CB -0.269 38.209 38.460 0.030 0.000 1.865 16 Y HN 0.233 nan 8.280 nan 0.000 0.440 17 V N -1.294 118.647 119.914 0.045 0.000 3.074 17 V HA 0.758 4.878 4.120 -0.000 0.000 0.314 17 V C -2.580 173.511 176.094 -0.005 0.000 1.117 17 V CA -3.271 59.041 62.300 0.020 0.000 1.014 17 V CB 1.591 33.405 31.823 -0.015 0.000 1.057 17 V HN 0.089 nan 8.190 nan 0.000 0.438 18 P HA 0.220 nan 4.420 nan 0.000 0.269 18 P C 0.454 177.710 177.300 -0.073 0.000 1.209 18 P CA 0.015 63.099 63.100 -0.027 0.000 0.776 18 P CB 0.611 32.297 31.700 -0.024 0.000 0.876 19 Q N 1.997 121.758 119.800 -0.065 0.000 2.173 19 Q HA -0.222 4.118 4.340 -0.000 0.000 0.208 19 Q C 1.624 177.539 176.000 -0.140 0.000 0.989 19 Q CA 1.655 57.405 55.803 -0.088 0.000 0.872 19 Q CB -0.919 27.782 28.738 -0.062 0.000 0.909 19 Q HN 0.461 nan 8.270 nan 0.000 0.420 20 I N -0.604 119.877 120.570 -0.147 0.000 2.423 20 I HA -0.215 3.955 4.170 -0.000 0.000 0.254 20 I C 1.417 177.265 176.117 -0.449 0.000 1.151 20 I CA 1.369 62.536 61.300 -0.221 0.000 1.421 20 I CB 0.003 37.925 38.000 -0.130 0.000 1.079 20 I HN 0.288 nan 8.210 nan 0.000 0.431 21 L N -0.994 119.989 121.223 -0.401 0.000 2.585 21 L HA 0.034 4.374 4.340 -0.000 0.000 0.226 21 L C 2.074 178.691 176.870 -0.421 0.000 1.113 21 L CA -0.176 54.333 54.840 -0.552 0.000 0.876 21 L CB -0.253 41.552 42.059 -0.423 0.000 1.072 21 L HN 0.188 nan 8.230 nan 0.000 0.468 22 M N 0.404 119.834 119.600 -0.283 0.000 2.108 22 M HA -0.106 4.374 4.480 -0.000 0.000 0.261 22 M C -0.288 175.898 176.300 -0.190 0.000 1.066 22 M CA 1.954 57.140 55.300 -0.190 0.000 1.107 22 M CB -1.862 30.653 32.600 -0.141 0.000 1.356 22 M HN 0.006 nan 8.290 nan 0.000 0.406 23 P HA -0.011 nan 4.420 nan 0.000 0.221 23 P C 1.145 178.348 177.300 -0.162 0.000 1.150 23 P CA 1.544 64.542 63.100 -0.170 0.000 0.800 23 P CB -0.151 31.450 31.700 -0.165 0.000 0.787 24 A N -0.536 122.109 122.820 -0.292 0.000 1.930 24 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 24 A C 2.109 179.673 177.584 -0.033 0.000 1.175 24 A CA 1.237 53.148 52.037 -0.209 0.000 0.627 24 A CB -1.509 17.128 19.000 -0.606 0.000 0.815 24 A HN 0.120 nan 8.150 nan 0.000 0.443 25 L N -0.813 120.368 121.223 -0.070 0.000 2.109 25 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 25 L C 2.216 179.065 176.870 -0.034 0.000 1.086 25 L CA 1.471 56.311 54.840 0.000 0.000 0.760 25 L CB -0.627 41.431 42.059 -0.002 0.000 0.910 25 L HN 0.464 nan 8.230 nan 0.000 0.437 26 N N -0.587 118.089 118.700 -0.041 0.000 2.142 26 N HA -0.211 4.529 4.740 -0.000 0.000 0.186 26 N C 1.877 177.376 175.510 -0.018 0.000 1.023 26 N CA 0.647 53.679 53.050 -0.029 0.000 0.852 26 N CB -0.014 38.453 38.487 -0.034 0.000 0.998 26 N HN 0.312 nan 8.380 nan 0.000 0.424 27 Q N 0.654 120.451 119.800 -0.004 0.000 2.061 27 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 27 Q C 2.074 178.088 176.000 0.023 0.000 0.984 27 Q CA 1.242 57.058 55.803 0.022 0.000 0.846 27 Q CB -0.089 28.683 28.738 0.057 0.000 0.902 27 Q HN 0.296 nan 8.270 nan 0.000 0.421 28 L N 1.331 122.573 121.223 0.032 0.000 1.989 28 L HA -0.208 4.131 4.340 -0.000 0.000 0.211 28 L C 2.247 179.079 176.870 -0.063 0.000 1.071 28 L CA 2.107 56.944 54.840 -0.005 0.000 0.749 28 L CB -0.732 41.308 42.059 -0.031 0.000 0.890 28 L HN 0.306 nan 8.230 nan 0.000 0.431 29 E N -0.729 119.411 120.200 -0.100 0.000 2.049 29 E HA -0.300 4.050 4.350 -0.000 0.000 0.198 29 E C 2.109 178.710 176.600 0.002 0.000 1.007 29 E CA 1.635 57.980 56.400 -0.091 0.000 0.809 29 E CB -0.155 29.496 29.700 -0.081 0.000 0.749 29 E HN 0.513 nan 8.360 nan 0.000 0.450 30 E N 0.030 120.225 120.200 -0.008 0.000 2.110 30 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 30 E C 1.839 178.423 176.600 -0.026 0.000 0.988 30 E CA 1.030 57.422 56.400 -0.013 0.000 0.804 30 E CB -0.109 29.584 29.700 -0.013 0.000 0.745 30 E HN 0.311 nan 8.360 nan 0.000 0.458 31 A N 0.250 123.061 122.820 -0.016 0.000 1.930 31 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 31 A C 2.046 179.585 177.584 -0.074 0.000 1.175 31 A CA 1.109 53.123 52.037 -0.038 0.000 0.627 31 A CB -0.766 18.225 19.000 -0.014 0.000 0.815 31 A HN 0.367 nan 8.150 nan 0.000 0.443 32 F N 0.586 120.421 119.950 -0.192 0.000 2.146 32 F HA -0.109 4.418 4.527 -0.000 0.000 0.298 32 F C 2.200 177.866 175.800 -0.225 0.000 1.096 32 F CA 1.752 59.605 58.000 -0.244 0.000 1.275 32 F CB -0.339 38.497 39.000 -0.274 0.000 1.008 32 F HN 0.018 nan 8.300 nan 0.000 0.480 33 V N 0.962 120.752 119.914 -0.206 0.000 2.343 33 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 33 V C 2.642 178.565 176.094 -0.284 0.000 1.051 33 V CA 2.311 64.454 62.300 -0.263 0.000 1.036 33 V CB -0.745 31.022 31.823 -0.093 0.000 0.654 33 V HN 0.302 nan 8.190 nan 0.000 0.451 34 R N -0.122 120.247 120.500 -0.219 0.000 2.073 34 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 34 R C 2.383 178.516 176.300 -0.278 0.000 1.134 34 R CA 1.596 57.581 56.100 -0.193 0.000 0.952 34 R CB -0.514 29.707 30.300 -0.131 0.000 0.850 34 R HN 0.492 nan 8.270 nan 0.000 0.433 35 A N 0.436 122.996 122.820 -0.432 0.000 1.917 35 A HA -0.253 4.066 4.320 -0.000 0.000 0.219 35 A C 2.038 179.261 177.584 -0.602 0.000 1.182 35 A CA 1.669 53.264 52.037 -0.736 0.000 0.633 35 A CB -0.548 17.654 19.000 -1.329 0.000 0.819 35 A HN 0.372 nan 8.150 nan 0.000 0.448 36 Q N -0.822 118.637 119.800 -0.568 0.000 2.364 36 Q HA -0.017 4.322 4.340 -0.000 0.000 0.207 36 Q C 1.757 177.643 176.000 -0.191 0.000 0.970 36 Q CA 1.550 57.123 55.803 -0.383 0.000 0.888 36 Q CB -0.138 28.266 28.738 -0.557 0.000 0.951 36 Q HN 0.677 nan 8.270 nan 0.000 0.469 37 K N -0.343 119.949 120.400 -0.179 0.000 2.358 37 K HA 0.025 4.345 4.320 -0.000 0.000 0.197 37 K C -0.540 176.030 176.600 -0.051 0.000 1.025 37 K CA 0.024 56.253 56.287 -0.096 0.000 1.104 37 K CB 0.602 33.044 32.500 -0.097 0.000 0.855 37 K HN 0.007 nan 8.250 nan 0.000 0.531 38 D N 1.099 121.472 120.400 -0.046 0.000 2.396 38 D HA 0.071 4.711 4.640 -0.000 0.000 0.225 38 D C -1.673 174.677 176.300 0.084 0.000 1.121 38 D CA -2.499 51.511 54.000 0.017 0.000 0.853 38 D CB 1.553 42.365 40.800 0.021 0.000 1.043 38 D HN -0.052 nan 8.370 nan 0.000 0.500 39 P HA -0.141 nan 4.420 nan 0.000 0.222 39 P C 1.037 178.390 177.300 0.088 0.000 1.147 39 P CA 0.578 63.722 63.100 0.072 0.000 0.790 39 P CB 0.710 32.435 31.700 0.042 0.000 0.780 40 E N -0.630 119.623 120.200 0.089 0.000 2.072 40 E HA -0.129 4.220 4.350 -0.000 0.000 0.191 40 E C 1.876 178.544 176.600 0.113 0.000 0.985 40 E CA 0.754 57.201 56.400 0.078 0.000 0.801 40 E CB -0.794 28.945 29.700 0.065 0.000 0.750 40 E HN 0.246 nan 8.360 nan 0.000 0.452 41 F N 1.574 121.529 119.950 0.008 0.000 2.102 41 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 41 F C 2.485 178.321 175.800 0.060 0.000 1.105 41 F CA 1.383 59.391 58.000 0.012 0.000 1.239 41 F CB 0.045 39.041 39.000 -0.006 0.000 0.991 41 F HN -0.004 nan 8.300 nan 0.000 0.474 42 Q N 0.741 120.756 119.800 0.359 0.000 2.096 42 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 42 Q C 2.332 178.406 176.000 0.124 0.000 0.982 42 Q CA 1.996 57.969 55.803 0.283 0.000 0.850 42 Q CB -0.956 27.909 28.738 0.212 0.000 0.901 42 Q HN 0.512 nan 8.270 nan 0.000 0.422 43 A N -0.193 122.669 122.820 0.069 0.000 1.930 43 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 43 A C 2.038 179.612 177.584 -0.017 0.000 1.175 43 A CA 1.592 53.640 52.037 0.019 0.000 0.627 43 A CB -0.498 18.511 19.000 0.015 0.000 0.815 43 A HN 0.456 nan 8.150 nan 0.000 0.443 44 Q N -1.917 117.854 119.800 -0.049 0.000 2.079 44 Q HA -0.140 4.200 4.340 -0.000 0.000 0.200 44 Q C 1.889 177.835 176.000 -0.090 0.000 0.974 44 Q CA 1.475 57.215 55.803 -0.105 0.000 0.840 44 Q CB -0.222 28.404 28.738 -0.187 0.000 0.898 44 Q HN 0.658 nan 8.270 nan 0.000 0.430 45 F N 0.704 120.447 119.950 -0.344 0.000 2.134 45 F HA -0.084 4.443 4.527 -0.000 0.000 0.299 45 F C 1.978 177.683 175.800 -0.159 0.000 1.097 45 F CA 1.280 59.084 58.000 -0.327 0.000 1.264 45 F CB -0.779 38.003 39.000 -0.364 0.000 1.001 45 F HN 0.073 nan 8.300 nan 0.000 0.479 46 A N -0.336 122.411 122.820 -0.121 0.000 1.930 46 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 46 A C 1.950 179.464 177.584 -0.116 0.000 1.175 46 A CA 1.871 53.800 52.037 -0.180 0.000 0.627 46 A CB -1.169 17.774 19.000 -0.096 0.000 0.815 46 A HN 0.472 nan 8.150 nan 0.000 0.443 47 D N -0.792 119.567 120.400 -0.068 0.000 2.097 47 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 47 D C 1.735 178.019 176.300 -0.028 0.000 0.984 47 D CA 1.037 55.011 54.000 -0.044 0.000 0.826 47 D CB -0.128 40.649 40.800 -0.037 0.000 0.973 47 D HN 0.169 nan 8.370 nan 0.000 0.460 48 L N 0.155 121.362 121.223 -0.027 0.000 2.012 48 L HA -0.129 4.210 4.340 -0.000 0.000 0.210 48 L C 2.233 179.139 176.870 0.060 0.000 1.073 48 L CA 1.169 56.019 54.840 0.016 0.000 0.748 48 L CB -0.944 41.113 42.059 -0.002 0.000 0.891 48 L HN 0.238 nan 8.230 nan 0.000 0.431 49 L N -0.787 120.408 121.223 -0.045 0.000 1.989 49 L HA -0.235 4.105 4.340 -0.000 0.000 0.211 49 L C 2.504 179.353 176.870 -0.035 0.000 1.071 49 L CA 1.741 56.534 54.840 -0.079 0.000 0.749 49 L CB -1.030 40.865 42.059 -0.275 0.000 0.890 49 L HN 0.243 nan 8.230 nan 0.000 0.431 50 K N -0.579 119.791 120.400 -0.050 0.000 1.991 50 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 50 K C 1.737 178.328 176.600 -0.014 0.000 1.045 50 K CA 1.743 58.009 56.287 -0.035 0.000 0.937 50 K CB -0.088 32.387 32.500 -0.042 0.000 0.720 50 K HN 0.359 nan 8.250 nan 0.000 0.438 51 N N -1.344 117.358 118.700 0.004 0.000 2.463 51 N HA -0.077 4.663 4.740 -0.000 0.000 0.181 51 N C 1.001 176.536 175.510 0.042 0.000 1.078 51 N CA 0.402 53.459 53.050 0.012 0.000 0.902 51 N CB 0.227 38.721 38.487 0.012 0.000 0.970 51 N HN 0.188 nan 8.380 nan 0.000 0.451 52 Y N 0.097 120.356 120.300 -0.068 0.000 2.609 52 Y HA 0.429 4.979 4.550 -0.000 0.000 0.281 52 Y C 1.990 177.837 175.900 -0.089 0.000 1.132 52 Y CA 0.276 58.321 58.100 -0.091 0.000 1.264 52 Y CB -0.028 38.393 38.460 -0.065 0.000 1.325 52 Y HN -0.036 nan 8.280 nan 0.000 0.514 53 A N -0.408 122.422 122.820 0.015 0.000 2.081 53 A HA 0.392 4.711 4.320 -0.000 0.000 0.214 53 A C 1.713 179.282 177.584 -0.024 0.000 1.158 53 A CA 0.980 53.017 52.037 0.001 0.000 0.724 53 A CB -0.890 18.181 19.000 0.119 0.000 0.826 53 A HN 0.992 nan 8.150 nan 0.000 0.463 54 G N -1.278 107.500 108.800 -0.037 0.000 2.135 54 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.183 54 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.183 54 G C 0.137 175.027 174.900 -0.015 0.000 1.004 54 G CA 0.137 45.218 45.100 -0.031 0.000 0.677 54 G HN 0.549 nan 8.290 nan 0.000 0.512 55 R N 1.570 122.058 120.500 -0.019 0.000 2.490 55 R HA 0.538 4.878 4.340 -0.000 0.000 0.280 55 R C -1.619 174.666 176.300 -0.025 0.000 1.077 55 R CA -1.113 54.972 56.100 -0.024 0.000 1.065 55 R CB 0.548 30.818 30.300 -0.050 0.000 1.003 55 R HN 0.234 nan 8.270 nan 0.000 0.470 56 P HA 0.147 nan 4.420 nan 0.000 0.279 56 P C -0.954 176.348 177.300 0.005 0.000 1.252 56 P CA -0.491 62.604 63.100 -0.007 0.000 0.811 56 P CB 1.163 32.860 31.700 -0.005 0.000 1.035 57 T N -1.663 112.901 114.554 0.016 0.000 2.918 57 T HA 0.610 4.960 4.350 -0.000 0.000 0.283 57 T C 0.455 175.173 174.700 0.031 0.000 1.001 57 T CA -0.771 61.344 62.100 0.025 0.000 1.041 57 T CB 0.735 69.624 68.868 0.036 0.000 1.028 57 T HN 0.530 nan 8.240 nan 0.000 0.511 58 A N 1.340 124.181 122.820 0.035 0.000 2.346 58 A HA 0.595 4.915 4.320 -0.000 0.000 0.252 58 A C -0.267 177.356 177.584 0.066 0.000 1.089 58 A CA -0.707 51.357 52.037 0.045 0.000 0.797 58 A CB -0.035 18.990 19.000 0.041 0.000 1.047 58 A HN 0.920 nan 8.150 nan 0.000 0.494 59 L N 1.051 122.328 121.223 0.090 0.000 2.345 59 L HA 0.483 4.822 4.340 -0.000 0.000 0.274 59 L C -0.319 176.677 176.870 0.211 0.000 0.999 59 L CA 0.266 55.191 54.840 0.142 0.000 0.849 59 L CB 1.542 43.666 42.059 0.108 0.000 1.220 59 L HN 0.616 nan 8.230 nan 0.000 0.422 60 T N 4.275 118.931 114.554 0.170 0.000 2.767 60 T HA 0.283 4.633 4.350 -0.000 0.000 0.288 60 T C -0.145 174.545 174.700 -0.016 0.000 0.963 60 T CA -0.484 61.670 62.100 0.090 0.000 1.019 60 T CB 0.987 69.873 68.868 0.031 0.000 0.923 60 T HN 0.382 nan 8.240 nan 0.000 0.468 61 K N 2.071 122.348 120.400 -0.206 0.000 2.297 61 K HA 0.236 4.556 4.320 -0.000 0.000 0.286 61 K C -0.728 175.695 176.600 -0.294 0.000 1.053 61 K CA -0.437 55.498 56.287 -0.587 0.000 0.940 61 K CB 0.361 32.444 32.500 -0.694 0.000 1.019 61 K HN 0.648 nan 8.250 nan 0.000 0.475 62 C N 5.012 124.157 119.300 -0.260 0.000 2.116 62 C HA 0.183 4.643 4.460 -0.000 0.000 0.367 62 C C 1.598 176.511 174.990 -0.129 0.000 1.039 62 C CA -0.543 58.390 59.018 -0.141 0.000 1.465 62 C CB -0.456 27.230 27.740 -0.092 0.000 1.783 62 C HN 0.920 nan 8.230 nan 0.000 0.470 63 Q N 1.350 121.083 119.800 -0.112 0.000 2.083 63 Q HA -0.119 4.221 4.340 -0.000 0.000 0.198 63 Q C 1.810 177.778 176.000 -0.053 0.000 0.969 63 Q CA 1.619 57.371 55.803 -0.086 0.000 0.838 63 Q CB 0.153 28.846 28.738 -0.074 0.000 0.900 63 Q HN 0.781 nan 8.270 nan 0.000 0.436 64 N N 0.252 118.934 118.700 -0.029 0.000 2.084 64 N HA -0.131 4.608 4.740 -0.000 0.000 0.190 64 N C 1.746 177.239 175.510 -0.029 0.000 1.030 64 N CA 0.920 53.973 53.050 0.004 0.000 0.849 64 N CB -0.033 38.493 38.487 0.064 0.000 1.012 64 N HN 0.143 nan 8.380 nan 0.000 0.423 65 I N 0.866 121.403 120.570 -0.054 0.000 2.335 65 I HA -0.222 3.947 4.170 -0.000 0.000 0.251 65 I C 1.897 177.943 176.117 -0.117 0.000 1.129 65 I CA 1.238 62.464 61.300 -0.123 0.000 1.402 65 I CB -0.308 37.636 38.000 -0.093 0.000 1.069 65 I HN 0.395 nan 8.210 nan 0.000 0.424 66 T N -1.740 112.763 114.554 -0.084 0.000 3.086 66 T HA 0.358 4.708 4.350 -0.000 0.000 0.250 66 T C 0.780 175.443 174.700 -0.061 0.000 1.074 66 T CA -0.038 62.019 62.100 -0.072 0.000 0.988 66 T CB -0.212 68.617 68.868 -0.064 0.000 0.988 66 T HN 0.206 nan 8.240 nan 0.000 0.530 67 A N 0.658 123.443 122.820 -0.057 0.000 2.546 67 A HA 0.511 4.831 4.320 -0.000 0.000 0.243 67 A C 1.694 179.255 177.584 -0.039 0.000 1.063 67 A CA 0.339 52.352 52.037 -0.041 0.000 0.757 67 A CB -1.069 17.914 19.000 -0.028 0.000 0.991 67 A HN 1.518 nan 8.150 nan 0.000 0.503 68 G N 1.299 110.081 108.800 -0.030 0.000 2.175 68 G HA2 -0.088 3.871 3.960 -0.000 0.000 0.244 68 G HA3 -0.088 3.871 3.960 -0.000 0.000 0.244 68 G C 0.487 175.370 174.900 -0.028 0.000 0.982 68 G CA 1.052 46.136 45.100 -0.027 0.000 0.641 68 G HN 2.352 nan 8.290 nan 0.000 0.527 69 T N -3.779 110.756 114.554 -0.032 0.000 2.858 69 T HA 0.718 5.068 4.350 -0.000 0.000 0.285 69 T C 0.502 175.186 174.700 -0.026 0.000 1.052 69 T CA -0.482 61.600 62.100 -0.031 0.000 1.009 69 T CB 1.991 70.836 68.868 -0.038 0.000 1.241 69 T HN 0.082 nan 8.240 nan 0.000 0.542 70 R N -0.161 120.325 120.500 -0.023 0.000 2.466 70 R HA 0.274 4.614 4.340 -0.000 0.000 0.279 70 R C -0.215 176.076 176.300 -0.016 0.000 0.976 70 R CA -0.144 55.946 56.100 -0.017 0.000 1.081 70 R CB 0.101 30.393 30.300 -0.014 0.000 1.215 70 R HN 0.633 nan 8.270 nan 0.000 0.546 71 T N 0.311 114.852 114.554 -0.022 0.000 2.837 71 T HA 0.232 4.581 4.350 -0.000 0.000 0.285 71 T C -0.123 174.567 174.700 -0.017 0.000 0.984 71 T CA 0.078 62.167 62.100 -0.019 0.000 1.049 71 T CB 1.925 70.775 68.868 -0.029 0.000 0.947 71 T HN -0.099 nan 8.240 nan 0.000 0.472 72 T N 3.898 118.454 114.554 0.004 0.000 2.791 72 T HA 0.526 4.876 4.350 -0.000 0.000 0.288 72 T C -0.870 173.851 174.700 0.035 0.000 0.999 72 T CA -0.553 61.551 62.100 0.007 0.000 0.952 72 T CB 0.725 69.631 68.868 0.063 0.000 0.938 72 T HN 0.297 nan 8.240 nan 0.000 0.444 73 L N 4.513 125.716 121.223 -0.033 0.000 2.341 73 L HA 0.672 5.012 4.340 -0.000 0.000 0.278 73 L C -1.714 175.119 176.870 -0.061 0.000 1.005 73 L CA -0.650 54.192 54.840 0.004 0.000 0.818 73 L CB 0.878 42.923 42.059 -0.023 0.000 1.259 73 L HN 0.593 nan 8.230 nan 0.000 0.418 74 Y N 4.510 124.808 120.300 -0.004 0.000 2.524 74 Y HA 0.684 5.234 4.550 -0.000 0.000 0.344 74 Y C -0.667 175.238 175.900 0.009 0.000 1.012 74 Y CA -0.722 57.381 58.100 0.005 0.000 1.068 74 Y CB 2.085 40.552 38.460 0.011 0.000 1.249 74 Y HN 0.385 nan 8.280 nan 0.000 0.468 75 L N 3.018 124.342 121.223 0.169 0.000 2.356 75 L HA 0.459 4.799 4.340 -0.000 0.000 0.277 75 L C -0.720 176.216 176.870 0.109 0.000 0.996 75 L CA -1.252 53.651 54.840 0.105 0.000 0.822 75 L CB 1.726 43.817 42.059 0.054 0.000 1.256 75 L HN 0.370 nan 8.230 nan 0.000 0.413 76 K N 2.546 123.001 120.400 0.092 0.000 2.338 76 K HA 0.118 4.438 4.320 -0.000 0.000 0.290 76 K C 0.132 176.770 176.600 0.064 0.000 1.069 76 K CA -0.118 56.217 56.287 0.081 0.000 0.941 76 K CB 0.366 32.912 32.500 0.078 0.000 1.023 76 K HN 0.251 nan 8.250 nan 0.000 0.477 77 R N 3.479 124.015 120.500 0.060 0.000 4.576 77 R HA 0.050 4.389 4.340 -0.000 0.000 0.185 77 R C 0.174 176.504 176.300 0.049 0.000 1.837 77 R CA 0.157 56.286 56.100 0.048 0.000 1.520 77 R CB -0.138 30.186 30.300 0.041 0.000 1.403 77 R HN 0.566 nan 8.270 nan 0.000 0.831 78 E N 0.620 120.855 120.200 0.059 0.000 2.427 78 E HA -0.137 4.213 4.350 -0.000 0.000 0.196 78 E C 0.740 177.381 176.600 0.069 0.000 1.028 78 E CA 0.704 57.150 56.400 0.077 0.000 0.864 78 E CB 0.116 29.879 29.700 0.105 0.000 0.813 78 E HN 0.598 nan 8.360 nan 0.000 0.514 79 D N -0.355 120.077 120.400 0.053 0.000 2.310 79 D HA -0.151 4.489 4.640 -0.000 0.000 0.212 79 D C 1.322 177.638 176.300 0.026 0.000 0.965 79 D CA 0.270 54.294 54.000 0.040 0.000 0.879 79 D CB 0.039 40.856 40.800 0.029 0.000 0.921 79 D HN 0.127 nan 8.370 nan 0.000 0.510 80 L N 0.467 121.707 121.223 0.027 0.000 2.592 80 L HA 0.251 4.591 4.340 -0.000 0.000 0.227 80 L C 0.851 177.735 176.870 0.023 0.000 1.127 80 L CA -0.081 54.770 54.840 0.020 0.000 0.884 80 L CB -0.324 41.745 42.059 0.017 0.000 1.065 80 L HN 0.122 nan 8.230 nan 0.000 0.457 81 L N -0.213 121.029 121.223 0.032 0.000 2.417 81 L HA 0.045 4.385 4.340 -0.000 0.000 0.268 81 L C 0.655 177.549 176.870 0.040 0.000 1.158 81 L CA -0.121 54.742 54.840 0.039 0.000 0.819 81 L CB 0.546 42.633 42.059 0.047 0.000 1.112 81 L HN 0.235 nan 8.230 nan 0.000 0.458 82 H N 3.066 122.096 119.070 -0.067 0.000 3.157 82 H HA 0.008 4.564 4.556 -0.000 0.000 0.299 82 H C 0.890 176.183 175.328 -0.058 0.000 0.961 82 H CA 1.046 57.030 56.048 -0.107 0.000 1.428 82 H CB 0.513 30.135 29.762 -0.233 0.000 1.459 82 H HN 0.869 nan 8.280 nan 0.000 0.566 83 G N 2.817 111.379 108.800 -0.396 0.000 2.238 83 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 83 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 83 G C 1.027 175.848 174.900 -0.133 0.000 0.996 83 G CA 0.382 45.287 45.100 -0.325 0.000 0.632 83 G HN 1.584 nan 8.290 nan 0.000 0.503 84 G N -0.795 107.962 108.800 -0.071 0.000 2.159 84 G HA2 0.337 4.297 3.960 -0.000 0.000 0.256 84 G HA3 0.337 4.297 3.960 -0.000 0.000 0.256 84 G C 0.601 175.505 174.900 0.005 0.000 0.977 84 G CA 1.232 46.319 45.100 -0.021 0.000 0.652 84 G HN 2.519 nan 8.290 nan 0.000 0.531 85 A N -1.031 121.786 122.820 -0.004 0.000 2.609 85 A HA 0.739 5.059 4.320 -0.000 0.000 0.291 85 A C 0.846 178.436 177.584 0.011 0.000 1.096 85 A CA 0.551 52.607 52.037 0.032 0.000 0.684 85 A CB 0.245 19.242 19.000 -0.005 0.000 1.282 85 A HN 1.071 nan 8.150 nan 0.000 0.412 86 H N 0.486 119.574 119.070 0.030 0.000 2.456 86 H HA -0.059 4.497 4.556 -0.000 0.000 0.296 86 H C 1.154 176.518 175.328 0.061 0.000 1.079 86 H CA 1.773 57.846 56.048 0.043 0.000 1.322 86 H CB -0.200 29.585 29.762 0.038 0.000 1.388 86 H HN 0.714 nan 8.280 nan 0.000 0.538 87 K N 0.375 120.327 120.400 -0.745 0.000 2.189 87 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 87 K C 2.151 178.696 176.600 -0.091 0.000 1.046 87 K CA 2.119 58.154 56.287 -0.420 0.000 0.928 87 K CB -0.024 32.300 32.500 -0.293 0.000 0.720 87 K HN 0.336 nan 8.250 nan 0.000 0.458 88 T N 1.191 115.713 114.554 -0.053 0.000 2.759 88 T HA -0.134 4.216 4.350 -0.000 0.000 0.269 88 T C 1.401 176.164 174.700 0.105 0.000 1.042 88 T CA 1.371 63.491 62.100 0.033 0.000 1.140 88 T CB -0.277 68.612 68.868 0.034 0.000 0.864 88 T HN 0.284 nan 8.240 nan 0.000 0.455 89 N N 1.167 119.939 118.700 0.120 0.000 2.036 89 N HA -0.130 4.609 4.740 -0.000 0.000 0.195 89 N C 1.984 177.660 175.510 0.276 0.000 1.037 89 N CA 1.020 54.183 53.050 0.187 0.000 0.855 89 N CB -0.493 38.104 38.487 0.183 0.000 1.033 89 N HN 0.374 nan 8.380 nan 0.000 0.423 90 Q N 1.021 120.965 119.800 0.240 0.000 2.030 90 Q HA -0.121 4.219 4.340 -0.000 0.000 0.204 90 Q C 2.197 178.311 176.000 0.190 0.000 0.986 90 Q CA 1.896 57.860 55.803 0.268 0.000 0.843 90 Q CB -0.279 28.579 28.738 0.201 0.000 0.904 90 Q HN 0.383 nan 8.270 nan 0.000 0.420 91 V N -1.367 118.631 119.914 0.141 0.000 2.490 91 V HA -0.228 3.892 4.120 -0.000 0.000 0.250 91 V C 2.441 178.557 176.094 0.036 0.000 1.061 91 V CA 1.470 63.828 62.300 0.097 0.000 1.064 91 V CB -0.939 30.918 31.823 0.056 0.000 0.670 91 V HN 0.215 nan 8.190 nan 0.000 0.461 92 L N 1.201 122.452 121.223 0.047 0.000 2.027 92 L HA 0.035 4.375 4.340 -0.000 0.000 0.206 92 L C 2.903 179.642 176.870 -0.218 0.000 1.074 92 L CA 1.815 56.653 54.840 -0.003 0.000 0.745 92 L CB -1.252 40.892 42.059 0.142 0.000 0.898 92 L HN 0.487 nan 8.230 nan 0.000 0.433 93 G N -1.321 107.196 108.800 -0.472 0.000 2.402 93 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 93 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 93 G C 1.520 176.102 174.900 -0.530 0.000 1.162 93 G CA 0.237 44.523 45.100 -1.356 0.000 0.777 93 G HN 0.324 nan 8.290 nan 0.000 0.539 94 Q N -0.147 119.612 119.800 -0.069 0.000 2.167 94 Q HA 0.016 4.356 4.340 -0.000 0.000 0.202 94 Q C 2.957 178.962 176.000 0.008 0.000 0.970 94 Q CA 1.005 56.896 55.803 0.147 0.000 0.855 94 Q CB -0.164 28.729 28.738 0.257 0.000 0.911 94 Q HN 0.487 nan 8.270 nan 0.000 0.438 95 A N 0.422 123.224 122.820 -0.031 0.000 1.969 95 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 95 A C 1.945 179.483 177.584 -0.077 0.000 1.169 95 A CA 0.804 52.817 52.037 -0.041 0.000 0.635 95 A CB -0.424 18.548 19.000 -0.047 0.000 0.810 95 A HN 0.304 nan 8.150 nan 0.000 0.445 96 L N -1.238 119.907 121.223 -0.129 0.000 2.156 96 L HA -0.102 4.237 4.340 -0.000 0.000 0.208 96 L C 2.428 179.341 176.870 0.072 0.000 1.095 96 L CA 0.476 55.246 54.840 -0.118 0.000 0.770 96 L CB -0.349 41.479 42.059 -0.386 0.000 0.914 96 L HN 0.335 nan 8.230 nan 0.000 0.439 97 L N -0.034 121.256 121.223 0.111 0.000 2.056 97 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 97 L C 2.679 179.516 176.870 -0.055 0.000 1.078 97 L CA 1.892 56.795 54.840 0.104 0.000 0.749 97 L CB -0.770 41.348 42.059 0.098 0.000 0.901 97 L HN 0.145 nan 8.230 nan 0.000 0.433 98 A N -1.122 121.594 122.820 -0.173 0.000 1.902 98 A HA -0.252 4.067 4.320 -0.000 0.000 0.217 98 A C 2.420 179.989 177.584 -0.026 0.000 1.181 98 A CA 1.892 53.827 52.037 -0.170 0.000 0.623 98 A CB -0.451 18.470 19.000 -0.133 0.000 0.818 98 A HN 0.380 nan 8.150 nan 0.000 0.443 99 K N -0.983 119.410 120.400 -0.012 0.000 2.057 99 K HA -0.085 4.234 4.320 -0.000 0.000 0.206 99 K C 2.328 178.943 176.600 0.025 0.000 1.050 99 K CA 1.316 57.607 56.287 0.007 0.000 0.935 99 K CB -0.119 32.374 32.500 -0.011 0.000 0.715 99 K HN 0.392 nan 8.250 nan 0.000 0.439 100 R N 0.113 120.641 120.500 0.048 0.000 2.120 100 R HA -0.017 4.323 4.340 -0.000 0.000 0.234 100 R C 1.892 178.215 176.300 0.039 0.000 1.123 100 R CA 1.309 57.447 56.100 0.064 0.000 0.975 100 R CB 0.022 30.389 30.300 0.111 0.000 0.866 100 R HN 0.150 nan 8.270 nan 0.000 0.446 101 M N -1.336 118.283 119.600 0.031 0.000 2.595 101 M HA 0.124 4.603 4.480 -0.000 0.000 0.248 101 M C 0.731 177.061 176.300 0.049 0.000 1.119 101 M CA 0.936 56.259 55.300 0.039 0.000 1.079 101 M CB 1.022 33.649 32.600 0.044 0.000 1.472 101 M HN 0.475 nan 8.290 nan 0.000 0.501 102 G N 0.796 109.621 108.800 0.042 0.000 2.157 102 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.248 102 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.248 102 G C -0.024 174.908 174.900 0.054 0.000 0.979 102 G CA -0.053 45.073 45.100 0.042 0.000 0.650 102 G HN 0.332 nan 8.290 nan 0.000 0.529 103 K N 0.748 121.189 120.400 0.068 0.000 2.237 103 K HA 0.609 4.929 4.320 -0.000 0.000 0.270 103 K C 1.454 178.096 176.600 0.070 0.000 1.015 103 K CA 0.493 56.836 56.287 0.094 0.000 0.949 103 K CB 1.067 33.653 32.500 0.143 0.000 0.976 103 K HN 0.359 nan 8.250 nan 0.000 0.472 104 S N 0.284 116.027 115.700 0.072 0.000 2.632 104 S HA 0.250 4.719 4.470 -0.000 0.000 0.237 104 S C -0.040 174.593 174.600 0.055 0.000 1.037 104 S CA -0.486 57.744 58.200 0.050 0.000 1.009 104 S CB 0.246 63.467 63.200 0.036 0.000 0.974 104 S HN 0.554 nan 8.310 nan 0.000 0.544 105 E N 0.212 120.462 120.200 0.083 0.000 2.288 105 E HA 0.677 5.027 4.350 -0.000 0.000 0.268 105 E C -1.862 174.802 176.600 0.107 0.000 0.885 105 E CA -0.744 55.704 56.400 0.080 0.000 0.767 105 E CB 1.772 31.522 29.700 0.084 0.000 1.220 105 E HN 0.154 nan 8.360 nan 0.000 0.427 106 I N 3.115 123.731 120.570 0.076 0.000 2.465 106 I HA 0.379 4.548 4.170 -0.000 0.000 0.291 106 I C -0.863 175.284 176.117 0.050 0.000 1.014 106 I CA -0.265 61.082 61.300 0.078 0.000 1.093 106 I CB 1.607 39.647 38.000 0.068 0.000 1.267 106 I HN 0.431 nan 8.210 nan 0.000 0.431 107 I N 5.354 125.955 120.570 0.052 0.000 2.412 107 I HA 0.828 4.998 4.170 -0.000 0.000 0.296 107 I C -0.175 176.050 176.117 0.180 0.000 0.987 107 I CA -0.546 60.811 61.300 0.095 0.000 1.180 107 I CB 1.727 39.775 38.000 0.081 0.000 1.340 107 I HN 0.640 nan 8.210 nan 0.000 0.455 108 A N 5.173 128.104 122.820 0.185 0.000 2.572 108 A HA 0.671 4.991 4.320 -0.000 0.000 0.295 108 A C -1.180 176.575 177.584 0.285 0.000 1.072 108 A CA -0.584 51.599 52.037 0.243 0.000 0.691 108 A CB 2.029 21.073 19.000 0.073 0.000 1.291 108 A HN 0.677 nan 8.150 nan 0.000 0.404 109 E N 0.862 121.276 120.200 0.356 0.000 2.221 109 E HA 0.775 5.125 4.350 -0.000 0.000 0.268 109 E C -1.303 175.446 176.600 0.249 0.000 0.933 109 E CA -0.381 56.193 56.400 0.291 0.000 0.809 109 E CB 2.132 32.007 29.700 0.293 0.000 1.190 109 E HN 0.641 nan 8.360 nan 0.000 0.406 110 T N 1.187 115.839 114.554 0.163 0.000 2.957 110 T HA 0.544 4.893 4.350 -0.000 0.000 0.336 110 T C -0.053 174.697 174.700 0.083 0.000 1.462 110 T CA 0.105 62.282 62.100 0.127 0.000 1.073 110 T CB 1.194 70.121 68.868 0.099 0.000 1.319 110 T HN 0.532 nan 8.240 nan 0.000 0.485 111 G N 1.208 110.049 108.800 0.068 0.000 2.765 111 G HA2 0.443 4.403 3.960 -0.000 0.000 0.218 111 G HA3 0.443 4.403 3.960 -0.000 0.000 0.218 111 G C 1.503 176.428 174.900 0.041 0.000 1.271 111 G CA 0.639 45.769 45.100 0.050 0.000 0.865 111 G HN 0.938 nan 8.290 nan 0.000 0.604 112 A N -0.628 122.216 122.820 0.040 0.000 2.169 112 A HA 0.457 4.777 4.320 -0.000 0.000 0.212 112 A C 1.945 179.551 177.584 0.036 0.000 1.153 112 A CA 1.580 53.639 52.037 0.035 0.000 0.756 112 A CB -0.398 18.621 19.000 0.032 0.000 0.813 112 A HN 1.812 nan 8.150 nan 0.000 0.471 113 G N -1.530 107.294 108.800 0.039 0.000 2.278 113 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.210 113 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.210 113 G C 1.092 176.000 174.900 0.015 0.000 1.000 113 G CA 0.806 45.922 45.100 0.027 0.000 0.635 113 G HN 0.387 nan 8.290 nan 0.000 0.495 114 Q N 0.428 120.242 119.800 0.024 0.000 2.030 114 Q HA -0.079 4.261 4.340 -0.000 0.000 0.204 114 Q C 2.034 178.035 176.000 0.001 0.000 0.986 114 Q CA 2.801 58.609 55.803 0.008 0.000 0.843 114 Q CB -0.631 28.117 28.738 0.017 0.000 0.904 114 Q HN 0.790 nan 8.270 nan 0.000 0.420 115 H N -1.101 117.942 119.070 -0.045 0.000 2.387 115 H HA -0.006 4.550 4.556 -0.000 0.000 0.299 115 H C 1.667 176.972 175.328 -0.039 0.000 1.090 115 H CA 1.949 57.964 56.048 -0.055 0.000 1.332 115 H CB -0.522 29.207 29.762 -0.055 0.000 1.386 115 H HN 0.349 nan 8.280 nan 0.000 0.516 116 G N -0.280 108.440 108.800 -0.133 0.000 2.418 116 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 116 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 116 G C 1.861 176.667 174.900 -0.157 0.000 1.158 116 G CA 1.089 46.095 45.100 -0.156 0.000 0.771 116 G HN 0.386 nan 8.290 nan 0.000 0.545 117 V N 1.444 121.292 119.914 -0.110 0.000 2.343 117 V HA -0.104 4.016 4.120 -0.000 0.000 0.247 117 V C 3.299 179.323 176.094 -0.116 0.000 1.051 117 V CA 1.972 64.217 62.300 -0.092 0.000 1.036 117 V CB -0.707 31.078 31.823 -0.064 0.000 0.654 117 V HN 0.478 nan 8.190 nan 0.000 0.451 118 A N -0.480 122.251 122.820 -0.149 0.000 1.898 118 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 118 A C 2.488 179.983 177.584 -0.148 0.000 1.181 118 A CA 2.169 54.124 52.037 -0.137 0.000 0.620 118 A CB -0.659 18.268 19.000 -0.121 0.000 0.819 118 A HN 0.503 nan 8.150 nan 0.000 0.442 119 S N -0.064 115.474 115.700 -0.271 0.000 2.368 119 S HA -0.028 4.442 4.470 -0.000 0.000 0.225 119 S C 2.297 176.826 174.600 -0.118 0.000 1.030 119 S CA 1.153 59.219 58.200 -0.224 0.000 0.999 119 S CB -0.447 62.552 63.200 -0.334 0.000 0.844 119 S HN 0.787 nan 8.310 nan 0.000 0.459 120 A N 1.863 124.614 122.820 -0.114 0.000 1.933 120 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 120 A C 2.181 179.743 177.584 -0.037 0.000 1.175 120 A CA 1.609 53.602 52.037 -0.072 0.000 0.628 120 A CB -0.725 18.230 19.000 -0.075 0.000 0.814 120 A HN 0.534 nan 8.150 nan 0.000 0.444 121 L N -1.953 119.258 121.223 -0.020 0.000 2.109 121 L HA 0.196 4.536 4.340 -0.000 0.000 0.207 121 L C 2.390 179.292 176.870 0.053 0.000 1.086 121 L CA 2.032 56.901 54.840 0.049 0.000 0.760 121 L CB -1.242 40.869 42.059 0.088 0.000 0.910 121 L HN 0.154 nan 8.230 nan 0.000 0.437 122 A N -0.124 122.706 122.820 0.016 0.000 1.930 122 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 122 A C 2.417 179.973 177.584 -0.048 0.000 1.175 122 A CA 1.817 53.842 52.037 -0.021 0.000 0.627 122 A CB -0.922 18.070 19.000 -0.014 0.000 0.815 122 A HN 0.541 nan 8.150 nan 0.000 0.443 123 S N -0.184 115.496 115.700 -0.034 0.000 2.387 123 S HA 0.047 4.517 4.470 -0.000 0.000 0.226 123 S C 2.271 176.851 174.600 -0.034 0.000 1.026 123 S CA 0.979 59.161 58.200 -0.031 0.000 0.972 123 S CB -0.344 62.841 63.200 -0.025 0.000 0.814 123 S HN 0.767 nan 8.310 nan 0.000 0.477 124 A N 1.353 124.156 122.820 -0.027 0.000 1.898 124 A HA -0.002 4.317 4.320 -0.000 0.000 0.216 124 A C 2.109 179.671 177.584 -0.036 0.000 1.181 124 A CA 1.209 53.233 52.037 -0.021 0.000 0.620 124 A CB -0.683 18.317 19.000 -0.001 0.000 0.819 124 A HN 0.415 nan 8.150 nan 0.000 0.442 125 L N -0.465 120.721 121.223 -0.061 0.000 2.046 125 L HA 0.001 4.341 4.340 -0.000 0.000 0.208 125 L C 1.691 178.483 176.870 -0.130 0.000 1.077 125 L CA 1.712 56.474 54.840 -0.131 0.000 0.747 125 L CB -0.251 41.621 42.059 -0.313 0.000 0.896 125 L HN 0.365 nan 8.230 nan 0.000 0.432 126 L N -0.270 120.885 121.223 -0.114 0.000 2.685 126 L HA 0.341 4.681 4.340 -0.000 0.000 0.233 126 L C 1.042 177.877 176.870 -0.058 0.000 1.173 126 L CA 0.238 55.021 54.840 -0.095 0.000 0.961 126 L CB -0.751 41.247 42.059 -0.103 0.000 1.217 126 L HN 0.437 nan 8.230 nan 0.000 0.478 127 G N 1.414 110.186 108.800 -0.047 0.000 2.333 127 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.296 127 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.296 127 G C -0.291 174.599 174.900 -0.018 0.000 1.059 127 G CA 0.088 45.171 45.100 -0.030 0.000 1.050 127 G HN 0.284 nan 8.290 nan 0.000 0.508 128 L N -1.121 120.092 121.223 -0.015 0.000 2.342 128 L HA 0.573 4.913 4.340 -0.000 0.000 0.271 128 L C 0.588 177.457 176.870 -0.002 0.000 1.008 128 L CA -1.122 53.717 54.840 -0.001 0.000 0.818 128 L CB 1.957 44.021 42.059 0.008 0.000 1.296 128 L HN 0.038 nan 8.230 nan 0.000 0.427 129 K N 1.250 121.654 120.400 0.006 0.000 2.316 129 K HA 0.283 4.603 4.320 -0.000 0.000 0.289 129 K C -0.994 175.605 176.600 -0.002 0.000 1.070 129 K CA -0.258 56.029 56.287 -0.001 0.000 0.928 129 K CB 0.921 33.425 32.500 0.006 0.000 1.039 129 K HN 0.511 nan 8.250 nan 0.000 0.480 130 C N 4.552 123.840 119.300 -0.020 0.000 2.329 130 C HA 0.487 4.947 4.460 -0.000 0.000 0.329 130 C C -0.373 174.581 174.990 -0.059 0.000 1.275 130 C CA -0.680 58.319 59.018 -0.033 0.000 1.726 130 C CB 0.112 27.826 27.740 -0.043 0.000 2.291 130 C HN 0.861 nan 8.230 nan 0.000 0.514 131 R N 4.685 125.141 120.500 -0.073 0.000 2.437 131 R HA 0.770 5.110 4.340 -0.000 0.000 0.310 131 R C -1.293 174.883 176.300 -0.207 0.000 0.955 131 R CA -0.331 55.678 56.100 -0.152 0.000 0.851 131 R CB 0.980 31.204 30.300 -0.127 0.000 1.161 131 R HN 0.771 nan 8.270 nan 0.000 0.446 132 I N 4.077 124.477 120.570 -0.284 0.000 2.466 132 I HA 0.294 4.464 4.170 -0.000 0.000 0.289 132 I C -1.025 174.894 176.117 -0.330 0.000 1.026 132 I CA -0.825 60.342 61.300 -0.223 0.000 1.078 132 I CB 1.739 39.673 38.000 -0.110 0.000 1.249 132 I HN 0.553 nan 8.210 nan 0.000 0.429 133 Y N 6.374 126.691 120.300 0.028 0.000 2.320 133 Y HA 0.626 5.175 4.550 -0.000 0.000 0.334 133 Y C 0.115 176.026 175.900 0.017 0.000 1.055 133 Y CA -0.427 57.684 58.100 0.019 0.000 1.143 133 Y CB 1.703 40.175 38.460 0.020 0.000 1.193 133 Y HN 0.412 nan 8.280 nan 0.000 0.477 134 M N 2.253 121.940 119.600 0.146 0.000 2.271 134 M HA 0.474 4.954 4.480 -0.000 0.000 0.285 134 M C -0.242 176.076 176.300 0.030 0.000 1.059 134 M CA -0.621 54.723 55.300 0.073 0.000 0.940 134 M CB 1.560 34.180 32.600 0.033 0.000 1.636 134 M HN 0.826 nan 8.290 nan 0.000 0.460 135 G N 1.921 110.730 108.800 0.014 0.000 2.353 135 G HA2 0.337 4.297 3.960 -0.000 0.000 0.239 135 G HA3 0.337 4.297 3.960 -0.000 0.000 0.239 135 G C 0.830 175.684 174.900 -0.077 0.000 1.295 135 G CA 0.316 45.397 45.100 -0.031 0.000 0.884 135 G HN 1.042 nan 8.290 nan 0.000 0.537 136 A N 2.386 125.097 122.820 -0.181 0.000 1.986 136 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 136 A C 2.256 179.797 177.584 -0.072 0.000 1.171 136 A CA 2.033 53.934 52.037 -0.226 0.000 0.640 136 A CB -0.275 18.424 19.000 -0.503 0.000 0.811 136 A HN 0.676 nan 8.150 nan 0.000 0.451 137 K N -0.902 119.476 120.400 -0.036 0.000 2.103 137 K HA -0.133 4.186 4.320 -0.000 0.000 0.204 137 K C 1.141 177.745 176.600 0.006 0.000 1.052 137 K CA 1.345 57.632 56.287 -0.000 0.000 0.945 137 K CB -0.090 32.415 32.500 0.008 0.000 0.722 137 K HN 0.410 nan 8.250 nan 0.000 0.443 138 D N 0.057 120.458 120.400 0.002 0.000 2.149 138 D HA -0.103 4.536 4.640 -0.000 0.000 0.201 138 D C 1.889 178.198 176.300 0.016 0.000 0.972 138 D CA 0.691 54.700 54.000 0.014 0.000 0.835 138 D CB -0.030 40.779 40.800 0.017 0.000 0.966 138 D HN -0.044 nan 8.370 nan 0.000 0.476 139 V N 1.450 121.367 119.914 0.004 0.000 2.287 139 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 139 V C 2.495 178.604 176.094 0.025 0.000 1.053 139 V CA 1.489 63.796 62.300 0.012 0.000 1.027 139 V CB -0.336 31.483 31.823 -0.005 0.000 0.646 139 V HN 0.167 nan 8.190 nan 0.000 0.447 140 E N 0.206 120.419 120.200 0.021 0.000 2.077 140 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 140 E C 2.416 179.034 176.600 0.031 0.000 0.989 140 E CA 1.318 57.736 56.400 0.029 0.000 0.800 140 E CB -0.111 29.606 29.700 0.028 0.000 0.746 140 E HN 0.465 nan 8.360 nan 0.000 0.452 141 R N -0.333 120.185 120.500 0.030 0.000 2.236 141 R HA -0.032 4.308 4.340 -0.000 0.000 0.208 141 R C 0.637 176.962 176.300 0.041 0.000 1.036 141 R CA 0.500 56.620 56.100 0.035 0.000 1.001 141 R CB 0.276 30.597 30.300 0.034 0.000 0.896 141 R HN -0.094 nan 8.270 nan 0.000 0.464 142 Q N -0.847 118.978 119.800 0.042 0.000 2.470 142 Q HA 0.156 4.496 4.340 -0.000 0.000 0.389 142 Q C 0.338 176.373 176.000 0.059 0.000 0.888 142 Q CA -0.150 55.682 55.803 0.049 0.000 1.106 142 Q CB 1.105 29.869 28.738 0.043 0.000 1.368 142 Q HN 0.141 nan 8.270 nan 0.000 0.403 143 S N -0.651 115.085 115.700 0.059 0.000 2.374 143 S HA -0.134 4.336 4.470 -0.000 0.000 0.227 143 S C -0.890 173.769 174.600 0.100 0.000 1.037 143 S CA 1.189 59.431 58.200 0.071 0.000 1.024 143 S CB -1.093 62.131 63.200 0.040 0.000 0.861 143 S HN 0.404 nan 8.310 nan 0.000 0.456 144 P HA -0.022 nan 4.420 nan 0.000 0.215 144 P C 1.200 178.580 177.300 0.133 0.000 1.157 144 P CA 1.021 64.183 63.100 0.102 0.000 0.868 144 P CB -0.129 31.617 31.700 0.076 0.000 0.788 145 N N -0.864 117.891 118.700 0.092 0.000 2.188 145 N HA -0.085 4.655 4.740 -0.000 0.000 0.184 145 N C 1.755 177.307 175.510 0.069 0.000 1.018 145 N CA 0.840 53.931 53.050 0.068 0.000 0.858 145 N CB -1.023 37.489 38.487 0.043 0.000 0.989 145 N HN -0.056 nan 8.380 nan 0.000 0.426 146 V N 0.739 120.705 119.914 0.086 0.000 2.392 146 V HA -0.209 3.911 4.120 -0.000 0.000 0.249 146 V C 1.983 178.131 176.094 0.090 0.000 1.059 146 V CA 1.264 63.608 62.300 0.073 0.000 1.051 146 V CB -0.586 31.288 31.823 0.084 0.000 0.658 146 V HN 0.162 nan 8.190 nan 0.000 0.455 147 F N 0.671 120.623 119.950 0.003 0.000 2.186 147 F HA -0.092 4.435 4.527 -0.000 0.000 0.299 147 F C 2.543 178.343 175.800 0.000 0.000 1.090 147 F CA 1.581 59.584 58.000 0.004 0.000 1.307 147 F CB -0.208 38.798 39.000 0.011 0.000 1.019 147 F HN -0.061 nan 8.300 nan 0.000 0.489 148 R N -0.587 119.968 120.500 0.091 0.000 2.081 148 R HA -0.187 4.152 4.340 -0.000 0.000 0.235 148 R C 2.344 178.605 176.300 -0.066 0.000 1.131 148 R CA 1.866 57.976 56.100 0.017 0.000 0.960 148 R CB -0.336 29.990 30.300 0.042 0.000 0.856 148 R HN 0.315 nan 8.270 nan 0.000 0.436 149 M N -0.626 118.938 119.600 -0.060 0.000 2.086 149 M HA -0.205 4.274 4.480 -0.000 0.000 0.261 149 M C 2.282 178.512 176.300 -0.117 0.000 1.067 149 M CA 1.761 57.015 55.300 -0.077 0.000 1.116 149 M CB -0.083 32.481 32.600 -0.060 0.000 1.348 149 M HN 0.029 nan 8.290 nan 0.000 0.407 150 R N -0.300 120.098 120.500 -0.170 0.000 2.092 150 R HA -0.118 4.222 4.340 -0.000 0.000 0.231 150 R C 1.947 178.098 176.300 -0.248 0.000 1.119 150 R CA 1.014 56.986 56.100 -0.213 0.000 0.970 150 R CB -0.305 29.832 30.300 -0.271 0.000 0.864 150 R HN 0.203 nan 8.270 nan 0.000 0.440 151 L N -0.024 121.005 121.223 -0.322 0.000 2.131 151 L HA -0.081 4.259 4.340 -0.000 0.000 0.210 151 L C 1.825 178.620 176.870 -0.124 0.000 1.092 151 L CA 1.667 56.359 54.840 -0.247 0.000 0.759 151 L CB -0.289 41.641 42.059 -0.216 0.000 0.903 151 L HN 0.197 nan 8.230 nan 0.000 0.435 152 M N -1.455 118.084 119.600 -0.101 0.000 2.618 152 M HA 0.167 4.647 4.480 -0.000 0.000 0.240 152 M C 1.203 177.468 176.300 -0.057 0.000 1.123 152 M CA 0.759 56.025 55.300 -0.057 0.000 1.060 152 M CB -0.007 32.568 32.600 -0.042 0.000 1.535 152 M HN 0.320 nan 8.290 nan 0.000 0.507 153 G N -0.441 108.313 108.800 -0.077 0.000 2.157 153 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.248 153 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.248 153 G C 0.131 174.992 174.900 -0.065 0.000 0.979 153 G CA 0.040 45.101 45.100 -0.065 0.000 0.650 153 G HN 0.759 nan 8.290 nan 0.000 0.529 154 A N -0.167 122.607 122.820 -0.076 0.000 2.316 154 A HA 0.708 5.027 4.320 -0.000 0.000 0.284 154 A C 0.326 177.859 177.584 -0.084 0.000 1.115 154 A CA -0.036 51.955 52.037 -0.077 0.000 0.812 154 A CB 0.691 19.643 19.000 -0.081 0.000 1.064 154 A HN 0.420 nan 8.150 nan 0.000 0.489 155 E N 1.238 121.385 120.200 -0.088 0.000 2.229 155 E HA 0.449 4.799 4.350 -0.000 0.000 0.283 155 E C -1.262 175.264 176.600 -0.122 0.000 1.030 155 E CA -0.281 56.063 56.400 -0.094 0.000 0.836 155 E CB 0.943 30.586 29.700 -0.094 0.000 1.068 155 E HN 0.383 nan 8.360 nan 0.000 0.401 156 V N 6.636 126.491 119.914 -0.098 0.000 2.398 156 V HA 0.370 4.490 4.120 -0.000 0.000 0.286 156 V C -0.024 176.018 176.094 -0.087 0.000 1.026 156 V CA -0.551 61.691 62.300 -0.097 0.000 0.868 156 V CB 1.290 33.081 31.823 -0.053 0.000 0.982 156 V HN 0.574 nan 8.190 nan 0.000 0.443 157 I N 6.797 127.293 120.570 -0.123 0.000 2.411 157 I HA 0.381 4.551 4.170 -0.000 0.000 0.284 157 I C -2.617 173.523 176.117 0.038 0.000 1.012 157 I CA -1.999 59.271 61.300 -0.051 0.000 1.119 157 I CB 2.233 40.161 38.000 -0.120 0.000 1.261 157 I HN 0.410 nan 8.210 nan 0.000 0.448 158 P HA 0.050 nan 4.420 nan 0.000 0.271 158 P C -0.492 176.767 177.300 -0.069 0.000 1.226 158 P CA -0.223 62.838 63.100 -0.065 0.000 0.765 158 P CB 0.752 32.372 31.700 -0.134 0.000 0.835 159 V N 1.959 121.825 119.914 -0.081 0.000 2.333 159 V HA 0.294 4.413 4.120 -0.000 0.000 0.274 159 V C 0.576 176.599 176.094 -0.117 0.000 1.028 159 V CA -0.017 62.270 62.300 -0.022 0.000 0.851 159 V CB 0.397 32.239 31.823 0.032 0.000 1.000 159 V HN 0.556 nan 8.190 nan 0.000 0.456 160 H N 2.855 121.950 119.070 0.043 0.000 2.539 160 H HA 0.184 4.740 4.556 -0.000 0.000 0.269 160 H C 1.112 176.451 175.328 0.019 0.000 0.980 160 H CA 0.636 56.702 56.048 0.029 0.000 1.152 160 H CB 0.486 30.265 29.762 0.028 0.000 1.407 160 H HN 0.816 nan 8.280 nan 0.000 0.564 161 S N -0.246 115.515 115.700 0.102 0.000 2.601 161 S HA 0.476 4.946 4.470 -0.000 0.000 0.271 161 S C 1.233 175.851 174.600 0.030 0.000 1.305 161 S CA -0.053 58.182 58.200 0.059 0.000 1.022 161 S CB 2.348 65.573 63.200 0.041 0.000 0.940 161 S HN 0.553 nan 8.310 nan 0.000 0.525 162 G N 2.112 110.923 108.800 0.018 0.000 2.561 162 G HA2 -0.362 3.597 3.960 -0.000 0.000 0.289 162 G HA3 -0.362 3.597 3.960 -0.000 0.000 0.289 162 G C 0.932 175.832 174.900 0.000 0.000 1.169 162 G CA 0.909 46.008 45.100 -0.000 0.000 0.980 162 G HN 2.001 nan 8.290 nan 0.000 0.550 163 S N 0.590 116.283 115.700 -0.012 0.000 2.575 163 S HA 0.516 4.986 4.470 -0.000 0.000 0.215 163 S C 1.625 176.224 174.600 -0.002 0.000 0.966 163 S CA 1.394 59.588 58.200 -0.010 0.000 0.911 163 S CB 0.137 63.323 63.200 -0.024 0.000 0.780 163 S HN 2.622 nan 8.310 nan 0.000 0.514 164 A N 0.734 123.554 122.820 -0.000 0.000 2.687 164 A HA -0.094 4.225 4.320 -0.000 0.000 0.299 164 A C 0.781 178.356 177.584 -0.014 0.000 1.497 164 A CA 1.021 53.052 52.037 -0.009 0.000 0.751 164 A CB -2.566 16.431 19.000 -0.005 0.000 1.048 164 A HN 1.338 nan 8.150 nan 0.000 0.464 165 T N -4.205 110.343 114.554 -0.009 0.000 2.573 165 T HA 0.702 5.051 4.350 -0.000 0.000 0.259 165 T C 1.215 175.916 174.700 0.001 0.000 0.886 165 T CA -0.135 61.963 62.100 -0.003 0.000 1.110 165 T CB 0.492 69.357 68.868 -0.004 0.000 1.421 165 T HN 0.651 nan 8.240 nan 0.000 0.523 166 L N 1.129 122.356 121.223 0.006 0.000 1.978 166 L HA -0.177 4.163 4.340 -0.000 0.000 0.218 166 L C 2.930 179.795 176.870 -0.009 0.000 1.075 166 L CA 2.316 57.166 54.840 0.015 0.000 0.767 166 L CB -0.642 41.438 42.059 0.035 0.000 0.890 166 L HN 0.858 nan 8.230 nan 0.000 0.434 167 K N -0.143 120.239 120.400 -0.030 0.000 2.049 167 K HA -0.288 4.032 4.320 -0.000 0.000 0.219 167 K C 1.594 178.199 176.600 0.007 0.000 1.056 167 K CA 2.521 58.793 56.287 -0.025 0.000 0.946 167 K CB -0.211 32.257 32.500 -0.054 0.000 0.723 167 K HN 0.539 nan 8.250 nan 0.000 0.453 168 D N -0.655 119.743 120.400 -0.004 0.000 2.224 168 D HA -0.112 4.528 4.640 -0.000 0.000 0.205 168 D C 1.714 178.008 176.300 -0.010 0.000 0.965 168 D CA 1.085 55.085 54.000 -0.001 0.000 0.852 168 D CB 0.041 40.838 40.800 -0.005 0.000 0.947 168 D HN 0.386 nan 8.370 nan 0.000 0.494 169 A N 0.755 123.577 122.820 0.003 0.000 1.929 169 A HA -0.100 4.219 4.320 -0.000 0.000 0.216 169 A C 2.478 180.062 177.584 -0.001 0.000 1.176 169 A CA 0.596 52.651 52.037 0.029 0.000 0.628 169 A CB -0.776 18.275 19.000 0.085 0.000 0.816 169 A HN 0.281 nan 8.150 nan 0.000 0.444 170 C N -0.148 119.140 119.300 -0.020 0.000 2.425 170 C HA -0.117 4.342 4.460 -0.000 0.000 0.277 170 C C 2.623 177.630 174.990 0.028 0.000 1.280 170 C CA 1.206 60.193 59.018 -0.052 0.000 1.744 170 C CB -1.841 25.650 27.740 -0.415 0.000 1.989 170 C HN 0.717 nan 8.230 nan 0.000 0.491 171 N N 0.508 119.218 118.700 0.018 0.000 2.062 171 N HA -0.174 4.566 4.740 -0.000 0.000 0.191 171 N C 1.727 177.189 175.510 -0.081 0.000 1.042 171 N CA 1.136 54.209 53.050 0.038 0.000 0.845 171 N CB -0.237 38.280 38.487 0.050 0.000 1.024 171 N HN 0.403 nan 8.380 nan 0.000 0.424 172 E N 1.069 121.151 120.200 -0.196 0.000 2.130 172 E HA -0.141 4.208 4.350 -0.000 0.000 0.196 172 E C 1.817 178.028 176.600 -0.648 0.000 0.998 172 E CA 1.224 57.356 56.400 -0.446 0.000 0.806 172 E CB -0.255 29.077 29.700 -0.614 0.000 0.738 172 E HN 0.384 nan 8.360 nan 0.000 0.459 173 A N 0.107 122.620 122.820 -0.511 0.000 1.877 173 A HA -0.159 4.160 4.320 -0.000 0.000 0.216 173 A C 2.274 179.629 177.584 -0.380 0.000 1.186 173 A CA 1.466 53.254 52.037 -0.415 0.000 0.620 173 A CB -0.715 18.078 19.000 -0.346 0.000 0.822 173 A HN 0.314 nan 8.150 nan 0.000 0.443 174 L N -1.480 119.584 121.223 -0.265 0.000 2.093 174 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 174 L C 2.850 179.728 176.870 0.014 0.000 1.085 174 L CA 1.195 55.994 54.840 -0.068 0.000 0.755 174 L CB -0.438 41.638 42.059 0.028 0.000 0.904 174 L HN 0.362 nan 8.230 nan 0.000 0.435 175 R N -0.067 120.406 120.500 -0.046 0.000 2.070 175 R HA -0.205 4.135 4.340 -0.000 0.000 0.233 175 R C 2.128 178.438 176.300 0.018 0.000 1.137 175 R CA 1.868 57.955 56.100 -0.021 0.000 0.945 175 R CB -0.347 29.913 30.300 -0.067 0.000 0.845 175 R HN 0.307 nan 8.270 nan 0.000 0.430 176 D N -0.245 120.148 120.400 -0.011 0.000 2.092 176 D HA -0.224 4.416 4.640 -0.000 0.000 0.193 176 D C 1.628 178.049 176.300 0.203 0.000 0.994 176 D CA 1.048 55.105 54.000 0.094 0.000 0.828 176 D CB -0.245 40.645 40.800 0.151 0.000 0.963 176 D HN 0.203 nan 8.370 nan 0.000 0.450 177 W N 1.803 123.090 121.300 -0.022 0.000 2.350 177 W HA -0.152 4.508 4.660 0.000 0.000 0.289 177 W C 2.676 179.305 176.519 0.184 0.000 1.215 177 W CA 2.431 59.808 57.345 0.054 0.000 1.236 177 W CB -0.906 28.536 29.460 -0.030 0.000 1.130 177 W HN 0.131 nan 8.180 nan 0.000 0.541 178 S N -1.372 114.438 115.700 0.182 0.000 2.474 178 S HA -0.001 4.468 4.470 -0.000 0.000 0.235 178 S C 1.838 176.577 174.600 0.231 0.000 0.997 178 S CA 1.265 59.536 58.200 0.118 0.000 0.949 178 S CB -0.584 62.641 63.200 0.042 0.000 0.766 178 S HN 0.217 nan 8.310 nan 0.000 0.517 179 G N 0.406 109.299 108.800 0.155 0.000 2.944 179 G HA2 0.258 4.217 3.960 -0.000 0.000 0.220 179 G HA3 0.258 4.217 3.960 -0.000 0.000 0.220 179 G C 1.060 175.929 174.900 -0.052 0.000 1.100 179 G CA 0.381 45.518 45.100 0.062 0.000 0.780 179 G HN 0.713 nan 8.290 nan 0.000 0.539 180 S N -0.188 115.516 115.700 0.008 0.000 2.666 180 S HA 0.086 4.556 4.470 -0.000 0.000 0.239 180 S C 1.811 176.399 174.600 -0.020 0.000 1.031 180 S CA 0.086 58.276 58.200 -0.017 0.000 1.015 180 S CB -0.633 62.644 63.200 0.127 0.000 0.981 180 S HN 0.481 nan 8.310 nan 0.000 0.547 181 Y N 1.714 122.043 120.300 0.049 0.000 2.283 181 Y HA -0.011 4.538 4.550 -0.001 0.000 0.285 181 Y C 1.825 177.787 175.900 0.103 0.000 1.176 181 Y CA 1.380 59.475 58.100 -0.009 0.000 1.229 181 Y CB -0.872 37.264 38.460 -0.540 0.000 0.975 181 Y HN 0.310 nan 8.280 nan 0.000 0.537 182 E N 0.202 120.167 120.200 -0.392 0.000 2.204 182 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 182 E C 1.708 178.311 176.600 0.005 0.000 0.989 182 E CA 1.772 58.077 56.400 -0.158 0.000 0.824 182 E CB 0.041 29.576 29.700 -0.274 0.000 0.756 182 E HN 0.781 nan 8.360 nan 0.000 0.477 183 T N -3.549 111.025 114.554 0.034 0.000 2.954 183 T HA 0.432 4.782 4.350 -0.000 0.000 0.252 183 T C 0.346 175.137 174.700 0.151 0.000 0.983 183 T CA -0.041 62.106 62.100 0.079 0.000 0.941 183 T CB 0.791 69.683 68.868 0.041 0.000 1.141 183 T HN 0.068 nan 8.240 nan 0.000 0.500 184 A N 1.504 124.462 122.820 0.229 0.000 2.340 184 A HA 0.660 4.980 4.320 -0.000 0.000 0.331 184 A C -0.832 177.024 177.584 0.453 0.000 1.140 184 A CA -0.776 51.434 52.037 0.289 0.000 0.801 184 A CB 0.727 19.878 19.000 0.251 0.000 1.234 184 A HN 0.568 nan 8.150 nan 0.000 0.469 185 H N 1.623 120.819 119.070 0.210 0.000 2.457 185 H HA 0.374 4.930 4.556 -0.000 0.000 0.335 185 H C -1.808 173.449 175.328 -0.118 0.000 1.115 185 H CA -0.372 55.765 56.048 0.147 0.000 1.219 185 H CB 1.120 30.960 29.762 0.131 0.000 1.471 185 H HN 0.639 nan 8.280 nan 0.000 0.491 186 Y N 6.082 125.520 120.300 -1.436 0.000 2.504 186 Y HA 0.162 4.712 4.550 -0.000 0.000 0.351 186 Y C -0.290 175.032 175.900 -0.963 0.000 0.988 186 Y CA -0.960 56.376 58.100 -1.272 0.000 1.239 186 Y CB 0.304 37.653 38.460 -1.851 0.000 1.128 186 Y HN 0.639 nan 8.280 nan 0.000 0.525 187 M N 8.607 127.903 119.600 -0.508 0.000 2.974 187 M HA 0.198 4.678 4.480 -0.000 0.000 0.301 187 M C -0.906 175.126 176.300 -0.445 0.000 1.409 187 M CA -0.303 54.831 55.300 -0.277 0.000 1.515 187 M CB -0.285 32.341 32.600 0.043 0.000 1.163 187 M HN 0.694 nan 8.290 nan 0.000 0.520 188 L N 2.541 123.182 121.223 -0.970 0.000 2.490 188 L HA 0.159 4.499 4.340 -0.000 0.000 0.274 188 L C 1.268 177.751 176.870 -0.644 0.000 1.201 188 L CA 0.221 54.436 54.840 -1.043 0.000 0.869 188 L CB 0.960 42.175 42.059 -1.406 0.000 1.123 188 L HN 0.749 nan 8.230 nan 0.000 0.484 189 G N 2.013 110.320 108.800 -0.823 0.000 3.042 189 G HA2 0.081 4.041 3.960 -0.000 0.000 0.212 189 G HA3 0.081 4.041 3.960 -0.000 0.000 0.212 189 G C 0.329 174.882 174.900 -0.578 0.000 1.166 189 G CA 0.508 44.896 45.100 -1.186 0.000 0.767 189 G HN 0.585 nan 8.290 nan 0.000 0.546 190 T N -1.732 112.569 114.554 -0.421 0.000 2.754 190 T HA 0.534 4.883 4.350 -0.000 0.000 0.296 190 T C -0.770 173.801 174.700 -0.216 0.000 1.205 190 T CA 0.211 62.130 62.100 -0.303 0.000 1.009 190 T CB 1.253 69.848 68.868 -0.455 0.000 1.368 190 T HN 0.220 nan 8.240 nan 0.000 0.509 191 A N 1.255 123.991 122.820 -0.141 0.000 3.118 191 A HA 0.732 5.052 4.320 -0.000 0.000 0.256 191 A C 0.490 178.027 177.584 -0.077 0.000 1.667 191 A CA 0.384 52.367 52.037 -0.090 0.000 1.338 191 A CB -1.540 17.417 19.000 -0.071 0.000 1.127 191 A HN 1.171 nan 8.150 nan 0.000 0.634 192 A N -0.550 122.219 122.820 -0.085 0.000 2.535 192 A HA 0.973 5.293 4.320 -0.000 0.000 0.296 192 A C 0.500 178.093 177.584 0.016 0.000 1.248 192 A CA -0.046 52.000 52.037 0.015 0.000 0.686 192 A CB 0.104 19.128 19.000 0.041 0.000 1.315 192 A HN 2.352 nan 8.150 nan 0.000 0.460 193 G N -1.334 107.510 108.800 0.074 0.000 2.698 193 G HA2 0.059 4.018 3.960 -0.000 0.000 0.225 193 G HA3 0.059 4.018 3.960 -0.000 0.000 0.225 193 G C -3.002 171.848 174.900 -0.083 0.000 1.345 193 G CA -0.206 44.745 45.100 -0.250 0.000 0.871 193 G HN 1.027 nan 8.290 nan 0.000 0.540 194 P HA 0.166 nan 4.420 nan 0.000 0.275 194 P C -0.011 177.381 177.300 0.154 0.000 1.228 194 P CA -0.187 62.944 63.100 0.053 0.000 0.786 194 P CB 0.623 32.351 31.700 0.047 0.000 0.927 195 H N 4.877 123.936 119.070 -0.018 0.000 2.948 195 H HA 0.014 4.570 4.556 -0.000 0.000 0.351 195 H C -1.425 173.850 175.328 -0.089 0.000 1.079 195 H CA -0.770 55.238 56.048 -0.068 0.000 1.407 195 H CB 0.717 30.395 29.762 -0.140 0.000 1.373 195 H HN 0.267 nan 8.280 nan 0.000 0.605 196 P HA -0.027 nan 4.420 nan 0.000 0.257 196 P C 0.516 177.458 177.300 -0.597 0.000 1.325 196 P CA 0.231 62.703 63.100 -1.046 0.000 0.850 196 P CB -0.249 30.814 31.700 -1.062 0.000 1.324 197 Y N 1.581 121.705 120.300 -0.293 0.000 2.151 197 Y HA -0.134 4.416 4.550 -0.000 0.000 0.284 197 Y C -0.234 175.540 175.900 -0.211 0.000 1.166 197 Y CA 2.156 60.102 58.100 -0.256 0.000 1.163 197 Y CB -2.479 35.848 38.460 -0.222 0.000 0.974 197 Y HN 0.196 nan 8.280 nan 0.000 0.511 198 P HA -0.107 nan 4.420 nan 0.000 0.217 198 P C 1.501 178.795 177.300 -0.010 0.000 1.150 198 P CA 2.152 65.268 63.100 0.027 0.000 0.832 198 P CB -0.029 31.753 31.700 0.138 0.000 0.787 199 T N -0.758 113.797 114.554 0.002 0.000 2.812 199 T HA -0.020 4.330 4.350 -0.000 0.000 0.264 199 T C 1.759 176.249 174.700 -0.349 0.000 1.042 199 T CA 0.936 63.009 62.100 -0.044 0.000 1.140 199 T CB -0.726 68.128 68.868 -0.022 0.000 0.870 199 T HN 0.053 nan 8.240 nan 0.000 0.445 200 I N 0.874 121.044 120.570 -0.667 0.000 2.202 200 I HA -0.119 4.051 4.170 -0.000 0.000 0.242 200 I C 2.434 178.187 176.117 -0.608 0.000 1.091 200 I CA 0.871 61.511 61.300 -1.100 0.000 1.368 200 I CB -0.400 36.901 38.000 -1.165 0.000 1.058 200 I HN 0.078 nan 8.210 nan 0.000 0.410 201 V N 0.922 120.671 119.914 -0.275 0.000 2.343 201 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 201 V C 2.621 178.714 176.094 -0.001 0.000 1.051 201 V CA 1.830 64.092 62.300 -0.062 0.000 1.036 201 V CB -0.859 30.947 31.823 -0.027 0.000 0.654 201 V HN 0.416 nan 8.190 nan 0.000 0.451 202 R N 0.132 120.605 120.500 -0.045 0.000 2.082 202 R HA -0.238 4.102 4.340 -0.000 0.000 0.234 202 R C 2.376 178.724 176.300 0.080 0.000 1.136 202 R CA 2.108 58.215 56.100 0.013 0.000 0.935 202 R CB -0.276 30.022 30.300 -0.003 0.000 0.842 202 R HN 0.407 nan 8.270 nan 0.000 0.430 203 E N 0.012 120.239 120.200 0.045 0.000 2.160 203 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 203 E C 1.257 178.084 176.600 0.379 0.000 0.991 203 E CA 1.325 57.824 56.400 0.165 0.000 0.810 203 E CB -0.156 29.668 29.700 0.207 0.000 0.742 203 E HN 0.454 nan 8.360 nan 0.000 0.466 204 F N -1.092 119.012 119.950 0.256 0.000 2.731 204 F HA 0.087 4.614 4.527 -0.000 0.000 0.304 204 F C 1.594 177.566 175.800 0.287 0.000 1.133 204 F CA -0.338 57.874 58.000 0.353 0.000 1.380 204 F CB 0.559 39.719 39.000 0.268 0.000 1.079 204 F HN -0.017 nan 8.300 nan 0.000 0.550 205 Q N -0.387 119.629 119.800 0.359 0.000 2.113 205 Q HA 0.154 4.494 4.340 -0.000 0.000 0.225 205 Q C 1.782 177.888 176.000 0.176 0.000 0.786 205 Q CA -0.044 55.906 55.803 0.244 0.000 0.989 205 Q CB 0.061 28.918 28.738 0.198 0.000 1.174 205 Q HN 0.126 nan 8.270 nan 0.000 0.470 206 R N 0.650 121.262 120.500 0.187 0.000 2.103 206 R HA -0.155 4.185 4.340 -0.000 0.000 0.242 206 R C 2.070 178.426 176.300 0.093 0.000 1.142 206 R CA 1.888 58.068 56.100 0.134 0.000 0.960 206 R CB -0.209 30.180 30.300 0.148 0.000 0.858 206 R HN 0.398 nan 8.270 nan 0.000 0.439 207 M N 0.334 119.991 119.600 0.095 0.000 2.331 207 M HA -0.198 4.281 4.480 -0.000 0.000 0.260 207 M C 1.470 177.795 176.300 0.042 0.000 1.072 207 M CA 1.749 57.076 55.300 0.045 0.000 1.065 207 M CB -0.706 31.901 32.600 0.011 0.000 1.392 207 M HN 0.211 nan 8.290 nan 0.000 0.427 208 I N 0.860 121.472 120.570 0.069 0.000 2.163 208 I HA -0.136 4.034 4.170 -0.000 0.000 0.240 208 I C 2.796 178.965 176.117 0.086 0.000 1.081 208 I CA 1.460 62.805 61.300 0.075 0.000 1.353 208 I CB -1.078 36.971 38.000 0.081 0.000 1.054 208 I HN 0.449 nan 8.210 nan 0.000 0.407 209 G N -0.207 108.648 108.800 0.093 0.000 2.421 209 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 209 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 209 G C 1.538 176.387 174.900 -0.085 0.000 1.143 209 G CA 0.259 45.422 45.100 0.105 0.000 0.784 209 G HN 0.346 nan 8.290 nan 0.000 0.541 210 E N 0.057 120.210 120.200 -0.077 0.000 2.077 210 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 210 E C 2.336 178.897 176.600 -0.065 0.000 0.989 210 E CA 0.861 57.197 56.400 -0.108 0.000 0.800 210 E CB 0.009 29.680 29.700 -0.048 0.000 0.746 210 E HN 0.532 nan 8.360 nan 0.000 0.452 211 E N -0.584 119.607 120.200 -0.016 0.000 2.072 211 E HA -0.115 4.235 4.350 -0.000 0.000 0.190 211 E C 1.997 178.610 176.600 0.021 0.000 0.982 211 E CA 1.324 57.725 56.400 0.001 0.000 0.803 211 E CB 0.154 29.862 29.700 0.014 0.000 0.755 211 E HN 0.153 nan 8.360 nan 0.000 0.453 212 T N 1.020 115.610 114.554 0.061 0.000 2.759 212 T HA -0.195 4.155 4.350 -0.000 0.000 0.269 212 T C 1.753 176.539 174.700 0.143 0.000 1.042 212 T CA 1.278 63.450 62.100 0.121 0.000 1.140 212 T CB -0.084 68.924 68.868 0.233 0.000 0.864 212 T HN 0.091 nan 8.240 nan 0.000 0.455 213 K N 0.878 121.331 120.400 0.088 0.000 2.002 213 K HA -0.029 4.290 4.320 -0.000 0.000 0.209 213 K C 2.600 179.216 176.600 0.025 0.000 1.048 213 K CA 1.248 57.574 56.287 0.064 0.000 0.930 213 K CB -0.343 32.044 32.500 -0.188 0.000 0.714 213 K HN 0.273 nan 8.250 nan 0.000 0.438 214 A N 0.936 123.750 122.820 -0.011 0.000 1.940 214 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 214 A C 2.045 179.624 177.584 -0.007 0.000 1.176 214 A CA 1.578 53.609 52.037 -0.010 0.000 0.631 214 A CB -0.537 18.453 19.000 -0.015 0.000 0.814 214 A HN 0.469 nan 8.150 nan 0.000 0.446 215 Q N -1.331 118.465 119.800 -0.007 0.000 2.050 215 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 215 Q C 2.005 177.961 176.000 -0.072 0.000 0.980 215 Q CA 1.612 57.401 55.803 -0.023 0.000 0.840 215 Q CB -0.235 28.496 28.738 -0.011 0.000 0.898 215 Q HN 0.656 nan 8.270 nan 0.000 0.424 216 I N -0.052 120.461 120.570 -0.096 0.000 2.439 216 I HA -0.200 3.969 4.170 -0.000 0.000 0.251 216 I C 1.609 177.672 176.117 -0.091 0.000 1.139 216 I CA 0.755 61.945 61.300 -0.183 0.000 1.438 216 I CB 0.043 37.939 38.000 -0.173 0.000 1.085 216 I HN 0.177 nan 8.210 nan 0.000 0.427 217 L N 0.331 121.536 121.223 -0.029 0.000 2.093 217 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 217 L C 2.098 178.962 176.870 -0.010 0.000 1.085 217 L CA 2.035 56.870 54.840 -0.008 0.000 0.755 217 L CB -1.064 40.999 42.059 0.007 0.000 0.904 217 L HN 0.375 nan 8.230 nan 0.000 0.435 218 D N -0.909 119.483 120.400 -0.014 0.000 2.097 218 D HA -0.194 4.445 4.640 -0.000 0.000 0.197 218 D C 2.167 178.469 176.300 0.002 0.000 0.984 218 D CA 1.424 55.422 54.000 -0.003 0.000 0.826 218 D CB 0.165 40.965 40.800 -0.001 0.000 0.973 218 D HN 0.121 nan 8.370 nan 0.000 0.460 219 K N -1.079 119.316 120.400 -0.009 0.000 2.243 219 K HA 0.036 4.356 4.320 -0.000 0.000 0.201 219 K C 1.377 177.997 176.600 0.032 0.000 1.051 219 K CA 0.733 57.033 56.287 0.022 0.000 0.970 219 K CB 0.316 32.838 32.500 0.035 0.000 0.755 219 K HN -0.036 nan 8.250 nan 0.000 0.465 220 E N -1.410 118.785 120.200 -0.008 0.000 2.485 220 E HA 0.135 4.485 4.350 -0.000 0.000 0.213 220 E C 0.329 176.934 176.600 0.008 0.000 0.923 220 E CA 0.527 56.934 56.400 0.011 0.000 1.054 220 E CB 1.219 30.910 29.700 -0.016 0.000 1.077 220 E HN 0.262 nan 8.360 nan 0.000 0.509 221 G N 1.340 110.140 108.800 0.000 0.000 2.225 221 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.267 221 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.267 221 G C 0.262 175.167 174.900 0.008 0.000 1.024 221 G CA 0.936 46.040 45.100 0.006 0.000 0.784 221 G HN 0.193 nan 8.290 nan 0.000 0.507 222 R N -1.611 118.891 120.500 0.004 0.000 2.692 222 R HA 0.543 4.883 4.340 -0.000 0.000 0.269 222 R C -0.186 176.120 176.300 0.010 0.000 1.030 222 R CA -1.015 55.091 56.100 0.009 0.000 0.882 222 R CB 0.979 31.282 30.300 0.005 0.000 1.250 222 R HN 0.127 nan 8.270 nan 0.000 0.465 223 L N 3.104 124.343 121.223 0.027 0.000 2.439 223 L HA 0.476 4.816 4.340 -0.000 0.000 0.261 223 L C -1.782 175.072 176.870 -0.027 0.000 1.153 223 L CA -1.818 53.048 54.840 0.043 0.000 0.808 223 L CB 0.717 42.832 42.059 0.093 0.000 1.126 223 L HN 0.407 nan 8.230 nan 0.000 0.460 224 P HA 0.062 nan 4.420 nan 0.000 0.274 224 P C -0.608 176.618 177.300 -0.123 0.000 1.246 224 P CA -0.335 62.690 63.100 -0.126 0.000 0.795 224 P CB 0.974 32.553 31.700 -0.201 0.000 1.006 225 D N -0.516 119.830 120.400 -0.089 0.000 2.249 225 D HA 0.156 4.795 4.640 -0.000 0.000 0.205 225 D C 0.611 176.844 176.300 -0.111 0.000 0.962 225 D CA 1.136 55.089 54.000 -0.079 0.000 0.860 225 D CB 0.304 41.075 40.800 -0.048 0.000 0.955 225 D HN 0.479 nan 8.370 nan 0.000 0.505 226 A N 0.035 122.777 122.820 -0.130 0.000 2.594 226 A HA 0.506 4.826 4.320 -0.000 0.000 0.296 226 A C -1.215 176.281 177.584 -0.148 0.000 1.061 226 A CA -0.748 51.201 52.037 -0.146 0.000 0.689 226 A CB 1.509 20.456 19.000 -0.089 0.000 1.280 226 A HN -0.032 nan 8.150 nan 0.000 0.406 227 V N -0.435 119.387 119.914 -0.153 0.000 2.540 227 V HA 0.903 5.022 4.120 -0.000 0.000 0.302 227 V C -0.889 175.249 176.094 0.074 0.000 1.035 227 V CA -0.682 61.582 62.300 -0.059 0.000 0.873 227 V CB 0.919 32.681 31.823 -0.101 0.000 0.992 227 V HN 0.667 nan 8.190 nan 0.000 0.428 228 I N 4.146 124.778 120.570 0.103 0.000 2.474 228 I HA 0.958 5.128 4.170 -0.000 0.000 0.294 228 I C 0.321 176.505 176.117 0.112 0.000 1.005 228 I CA -0.457 60.919 61.300 0.126 0.000 1.113 228 I CB 1.929 39.993 38.000 0.107 0.000 1.289 228 I HN 1.098 nan 8.210 nan 0.000 0.436 229 A N 3.606 126.482 122.820 0.093 0.000 2.574 229 A HA 0.726 5.046 4.320 -0.000 0.000 0.297 229 A C -0.493 177.072 177.584 -0.030 0.000 1.062 229 A CA -0.763 51.266 52.037 -0.014 0.000 0.686 229 A CB 0.983 19.887 19.000 -0.159 0.000 1.285 229 A HN 0.966 nan 8.150 nan 0.000 0.403 230 C N 0.362 119.637 119.300 -0.042 0.000 2.520 230 C HA 0.816 5.276 4.460 -0.000 0.000 0.376 230 C C 0.061 174.993 174.990 -0.096 0.000 1.268 230 C CA -0.554 58.444 59.018 -0.035 0.000 2.414 230 C CB 0.023 27.761 27.740 -0.003 0.000 2.521 230 C HN 0.739 nan 8.230 nan 0.000 0.618 231 V N 3.335 123.196 119.914 -0.088 0.000 2.419 231 V HA 0.555 4.675 4.120 -0.000 0.000 0.287 231 V C 0.815 176.867 176.094 -0.070 0.000 1.017 231 V CA 0.642 62.876 62.300 -0.110 0.000 0.844 231 V CB 0.750 32.492 31.823 -0.134 0.000 1.011 231 V HN 1.272 nan 8.190 nan 0.000 0.429 232 G N 3.128 111.902 108.800 -0.045 0.000 2.599 232 G HA2 0.266 4.226 3.960 -0.000 0.000 0.210 232 G HA3 0.266 4.226 3.960 -0.000 0.000 0.210 232 G C 1.158 176.110 174.900 0.088 0.000 1.177 232 G CA 0.970 46.073 45.100 0.004 0.000 0.835 232 G HN 0.833 nan 8.290 nan 0.000 0.575 233 G N -1.519 107.286 108.800 0.009 0.000 2.759 233 G HA2 0.412 4.372 3.960 -0.000 0.000 0.208 233 G HA3 0.412 4.372 3.960 -0.000 0.000 0.208 233 G C 1.007 175.895 174.900 -0.022 0.000 1.076 233 G CA 0.847 45.909 45.100 -0.064 0.000 0.789 233 G HN 1.579 nan 8.290 nan 0.000 0.546 234 G N 0.262 109.054 108.800 -0.014 0.000 2.192 234 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.193 234 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.193 234 G C 1.558 176.518 174.900 0.099 0.000 0.999 234 G CA 1.032 46.187 45.100 0.091 0.000 0.659 234 G HN 1.192 nan 8.290 nan 0.000 0.503 235 S N 1.448 117.158 115.700 0.016 0.000 2.355 235 S HA -0.138 4.332 4.470 -0.000 0.000 0.222 235 S C 2.165 176.754 174.600 -0.019 0.000 1.031 235 S CA 1.670 59.892 58.200 0.037 0.000 0.993 235 S CB -0.614 62.642 63.200 0.093 0.000 0.859 235 S HN 0.948 nan 8.310 nan 0.000 0.453 236 N N 2.996 121.573 118.700 -0.205 0.000 2.188 236 N HA -0.077 4.663 4.740 -0.000 0.000 0.184 236 N C 1.928 177.255 175.510 -0.305 0.000 1.018 236 N CA 1.319 54.101 53.050 -0.447 0.000 0.858 236 N CB -0.570 37.303 38.487 -1.024 0.000 0.989 236 N HN 0.543 nan 8.380 nan 0.000 0.426 237 A N 1.538 124.161 122.820 -0.329 0.000 1.855 237 A HA -0.046 4.274 4.320 -0.000 0.000 0.215 237 A C 2.260 179.403 177.584 -0.735 0.000 1.191 237 A CA 1.033 52.704 52.037 -0.609 0.000 0.613 237 A CB -0.733 17.894 19.000 -0.622 0.000 0.829 237 A HN 0.288 nan 8.150 nan 0.000 0.442 238 I N 0.210 120.644 120.570 -0.227 0.000 2.493 238 I HA -0.085 4.084 4.170 -0.000 0.000 0.254 238 I C 2.285 178.382 176.117 -0.033 0.000 1.160 238 I CA 1.255 62.497 61.300 -0.097 0.000 1.445 238 I CB -0.461 37.473 38.000 -0.111 0.000 1.086 238 I HN 0.252 nan 8.210 nan 0.000 0.433 239 G N 0.023 108.798 108.800 -0.042 0.000 2.422 239 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 239 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 239 G C 1.593 176.531 174.900 0.063 0.000 1.146 239 G CA 1.110 46.231 45.100 0.035 0.000 0.769 239 G HN 0.360 nan 8.290 nan 0.000 0.547 240 M N -0.085 119.524 119.600 0.015 0.000 2.160 240 M HA 0.242 4.722 4.480 -0.000 0.000 0.264 240 M C 2.048 178.589 176.300 0.402 0.000 1.073 240 M CA 0.789 56.182 55.300 0.154 0.000 1.142 240 M CB -0.551 32.092 32.600 0.071 0.000 1.358 240 M HN 0.115 nan 8.290 nan 0.000 0.422 241 F N 0.682 120.750 119.950 0.197 0.000 2.075 241 F HA 0.001 4.528 4.527 -0.000 0.000 0.297 241 F C 2.557 178.487 175.800 0.217 0.000 1.113 241 F CA 0.816 58.948 58.000 0.219 0.000 1.218 241 F CB -2.085 37.013 39.000 0.164 0.000 0.984 241 F HN 0.277 nan 8.300 nan 0.000 0.472 242 A N 0.456 123.476 122.820 0.334 0.000 1.900 242 A HA -0.398 3.922 4.320 -0.000 0.000 0.225 242 A C 2.002 179.660 177.584 0.123 0.000 1.414 242 A CA 2.762 54.916 52.037 0.196 0.000 0.702 242 A CB -1.540 17.540 19.000 0.134 0.000 0.845 242 A HN 0.374 nan 8.150 nan 0.000 0.478 243 D N -2.322 118.088 120.400 0.016 0.000 2.310 243 D HA -0.031 4.608 4.640 -0.000 0.000 0.212 243 D C 1.126 177.287 176.300 -0.230 0.000 0.965 243 D CA 0.817 54.721 54.000 -0.161 0.000 0.879 243 D CB -0.171 40.431 40.800 -0.330 0.000 0.921 243 D HN 0.469 nan 8.370 nan 0.000 0.510 244 F N -0.599 119.402 119.950 0.085 0.000 2.749 244 F HA 0.301 4.828 4.527 -0.000 0.000 0.300 244 F C 1.795 177.618 175.800 0.038 0.000 1.103 244 F CA -0.229 57.803 58.000 0.054 0.000 1.342 244 F CB -0.078 38.951 39.000 0.049 0.000 1.098 244 F HN -0.051 nan 8.300 nan 0.000 0.586 245 I N 0.441 121.135 120.570 0.207 0.000 2.194 245 I HA -0.369 3.800 4.170 -0.000 0.000 0.246 245 I C 1.623 177.804 176.117 0.106 0.000 1.093 245 I CA 1.419 62.803 61.300 0.140 0.000 1.355 245 I CB -0.283 37.804 38.000 0.145 0.000 1.046 245 I HN 0.098 nan 8.210 nan 0.000 0.413 246 N N 0.194 118.953 118.700 0.098 0.000 2.467 246 N HA -0.041 4.699 4.740 -0.000 0.000 0.184 246 N C -0.233 175.322 175.510 0.075 0.000 1.106 246 N CA 0.621 53.717 53.050 0.076 0.000 0.892 246 N CB -0.109 38.415 38.487 0.061 0.000 0.969 246 N HN 0.247 nan 8.380 nan 0.000 0.454 247 D N 0.218 120.681 120.400 0.106 0.000 2.494 247 D HA 0.040 4.679 4.640 -0.000 0.000 0.217 247 D C 1.015 177.357 176.300 0.070 0.000 1.153 247 D CA 0.091 54.155 54.000 0.106 0.000 0.954 247 D CB 0.604 41.518 40.800 0.191 0.000 1.034 247 D HN 0.261 nan 8.370 nan 0.000 0.518 248 T N -1.600 112.980 114.554 0.043 0.000 2.802 248 T HA -0.250 4.100 4.350 -0.000 0.000 0.269 248 T C 1.883 176.583 174.700 -0.000 0.000 1.062 248 T CA 1.461 63.572 62.100 0.018 0.000 1.133 248 T CB -0.138 68.739 68.868 0.015 0.000 0.852 248 T HN 0.277 nan 8.240 nan 0.000 0.485 249 S N 0.304 116.007 115.700 0.006 0.000 2.561 249 S HA 0.194 4.664 4.470 -0.000 0.000 0.225 249 S C 0.615 175.193 174.600 -0.036 0.000 0.977 249 S CA -0.444 57.749 58.200 -0.012 0.000 0.926 249 S CB -0.451 62.748 63.200 -0.002 0.000 0.769 249 S HN 0.394 nan 8.310 nan 0.000 0.533 250 V N 2.468 122.357 119.914 -0.042 0.000 2.364 250 V HA 0.627 4.747 4.120 -0.000 0.000 0.272 250 V C 1.027 177.033 176.094 -0.147 0.000 1.036 250 V CA -0.540 61.693 62.300 -0.112 0.000 0.880 250 V CB 0.563 32.297 31.823 -0.149 0.000 0.991 250 V HN 0.423 nan 8.190 nan 0.000 0.460 251 G N 5.066 113.767 108.800 -0.165 0.000 2.483 251 G HA2 0.529 4.489 3.960 -0.000 0.000 0.248 251 G HA3 0.529 4.489 3.960 -0.000 0.000 0.248 251 G C -0.635 174.095 174.900 -0.283 0.000 1.248 251 G CA -0.460 44.525 45.100 -0.190 0.000 0.838 251 G HN 0.644 nan 8.290 nan 0.000 0.566 252 L N 2.417 123.401 121.223 -0.398 0.000 2.343 252 L HA 0.484 4.824 4.340 -0.000 0.000 0.278 252 L C -0.412 176.065 176.870 -0.656 0.000 0.996 252 L CA -0.469 53.928 54.840 -0.738 0.000 0.831 252 L CB 1.621 43.005 42.059 -1.124 0.000 1.232 252 L HN 0.306 nan 8.230 nan 0.000 0.413 253 I N 2.461 122.800 120.570 -0.385 0.000 2.418 253 I HA 0.507 4.677 4.170 -0.000 0.000 0.287 253 I C 0.387 176.470 176.117 -0.055 0.000 1.008 253 I CA -0.427 60.714 61.300 -0.266 0.000 1.104 253 I CB 2.088 40.001 38.000 -0.145 0.000 1.264 253 I HN 0.627 nan 8.210 nan 0.000 0.438 254 G N 5.441 114.083 108.800 -0.264 0.000 2.379 254 G HA2 0.631 4.591 3.960 -0.000 0.000 0.327 254 G HA3 0.631 4.591 3.960 -0.000 0.000 0.327 254 G C -0.913 173.996 174.900 0.014 0.000 1.145 254 G CA -0.382 44.717 45.100 -0.001 0.000 0.905 254 G HN 0.324 nan 8.290 nan 0.000 0.466 255 V N 2.126 122.055 119.914 0.025 0.000 2.409 255 V HA 0.399 4.519 4.120 -0.000 0.000 0.291 255 V C -0.051 176.057 176.094 0.023 0.000 1.020 255 V CA -0.788 61.523 62.300 0.018 0.000 0.848 255 V CB 1.407 33.254 31.823 0.039 0.000 0.990 255 V HN 0.790 nan 8.190 nan 0.000 0.430 256 E N 5.751 125.971 120.200 0.034 0.000 2.222 256 E HA 0.427 4.777 4.350 -0.000 0.000 0.272 256 E C -2.540 174.051 176.600 -0.016 0.000 0.982 256 E CA -2.113 54.286 56.400 -0.001 0.000 0.842 256 E CB 2.192 31.916 29.700 0.041 0.000 1.144 256 E HN 0.449 nan 8.360 nan 0.000 0.397 257 P HA 0.033 nan 4.420 nan 0.000 0.276 257 P C 0.019 177.348 177.300 0.047 0.000 1.243 257 P CA 0.054 63.072 63.100 -0.136 0.000 0.768 257 P CB 1.096 32.615 31.700 -0.303 0.000 0.856 258 G N 2.317 111.187 108.800 0.117 0.000 2.939 258 G HA2 0.279 4.239 3.960 -0.000 0.000 0.210 258 G HA3 0.279 4.239 3.960 -0.000 0.000 0.210 258 G C 0.950 175.934 174.900 0.141 0.000 1.160 258 G CA 0.507 45.666 45.100 0.097 0.000 0.770 258 G HN 0.802 nan 8.290 nan 0.000 0.543 259 G N 0.761 109.630 108.800 0.115 0.000 2.622 259 G HA2 -0.394 3.565 3.960 -0.000 0.000 0.307 259 G HA3 -0.394 3.565 3.960 -0.000 0.000 0.307 259 G C 0.870 175.883 174.900 0.189 0.000 1.226 259 G CA 0.570 45.743 45.100 0.121 0.000 0.997 259 G HN 0.372 nan 8.290 nan 0.000 0.551 260 H N 2.517 121.775 119.070 0.314 0.000 2.547 260 H HA 0.396 4.952 4.556 -0.000 0.000 0.266 260 H C 1.517 176.904 175.328 0.099 0.000 0.988 260 H CA 1.560 57.706 56.048 0.163 0.000 1.147 260 H CB -0.200 29.608 29.762 0.077 0.000 1.365 260 H HN 1.784 nan 8.280 nan 0.000 0.589 261 G N 0.077 108.996 108.800 0.197 0.000 2.521 261 G HA2 -0.099 3.860 3.960 -0.000 0.000 0.589 261 G HA3 -0.099 3.860 3.960 -0.000 0.000 0.589 261 G C 0.464 175.393 174.900 0.048 0.000 1.501 261 G CA -0.502 44.654 45.100 0.092 0.000 0.887 261 G HN -0.007 nan 8.290 nan 0.000 0.654 262 I N 1.270 121.781 120.570 -0.099 0.000 2.163 262 I HA -0.145 4.024 4.170 -0.000 0.000 0.243 262 I C 2.636 178.690 176.117 -0.104 0.000 1.085 262 I CA 2.167 63.290 61.300 -0.296 0.000 1.347 262 I CB -0.635 36.978 38.000 -0.644 0.000 1.044 262 I HN 0.842 nan 8.210 nan 0.000 0.408 263 E N 1.306 121.465 120.200 -0.068 0.000 2.273 263 E HA -0.243 4.106 4.350 -0.000 0.000 0.198 263 E C 1.815 178.433 176.600 0.030 0.000 1.002 263 E CA 1.981 58.373 56.400 -0.014 0.000 0.828 263 E CB 0.004 29.696 29.700 -0.013 0.000 0.747 263 E HN 0.636 nan 8.360 nan 0.000 0.491 264 T N -3.889 110.702 114.554 0.063 0.000 3.081 264 T HA 0.252 4.602 4.350 -0.000 0.000 0.255 264 T C 1.501 176.256 174.700 0.092 0.000 1.113 264 T CA 0.841 62.984 62.100 0.072 0.000 1.082 264 T CB 0.134 69.058 68.868 0.094 0.000 0.939 264 T HN 0.254 nan 8.240 nan 0.000 0.506 265 G N 1.013 109.906 108.800 0.154 0.000 2.162 265 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.260 265 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.260 265 G C -0.061 174.897 174.900 0.096 0.000 0.976 265 G CA 0.189 45.386 45.100 0.162 0.000 0.655 265 G HN 0.607 nan 8.290 nan 0.000 0.533 266 E N 0.564 120.860 120.200 0.161 0.000 2.373 266 E HA 0.552 4.902 4.350 -0.000 0.000 0.233 266 E C 0.304 177.075 176.600 0.285 0.000 1.035 266 E CA -0.426 56.045 56.400 0.119 0.000 0.930 266 E CB 0.045 29.798 29.700 0.088 0.000 1.278 266 E HN 0.880 nan 8.360 nan 0.000 0.452 267 H N -1.603 117.559 119.070 0.153 0.000 3.015 267 H HA 0.779 5.335 4.556 -0.000 0.000 0.282 267 H C 0.247 175.602 175.328 0.044 0.000 1.508 267 H CA -1.303 54.805 56.048 0.099 0.000 1.209 267 H CB 1.124 30.913 29.762 0.043 0.000 1.869 267 H HN 0.107 nan 8.280 nan 0.000 0.591 268 G N -1.077 107.822 108.800 0.165 0.000 4.917 268 G HA2 0.523 4.483 3.960 -0.000 0.000 0.244 268 G HA3 0.523 4.483 3.960 -0.000 0.000 0.244 268 G C -0.684 174.300 174.900 0.139 0.000 1.072 268 G CA 0.022 45.154 45.100 0.053 0.000 0.850 268 G HN 0.823 nan 8.290 nan 0.000 0.559 269 A N 1.755 124.801 122.820 0.377 0.000 3.064 269 A HA 0.698 5.018 4.320 -0.000 0.000 0.339 269 A C -1.145 176.582 177.584 0.237 0.000 1.078 269 A CA -1.274 50.916 52.037 0.255 0.000 0.869 269 A CB 1.199 20.343 19.000 0.241 0.000 1.067 269 A HN 0.156 nan 8.150 nan 0.000 0.480 270 P HA -0.121 nan 4.420 nan 0.000 0.220 270 P C 1.551 178.852 177.300 0.001 0.000 1.152 270 P CA 0.426 63.567 63.100 0.068 0.000 0.812 270 P CB 0.233 31.941 31.700 0.013 0.000 0.792 271 L N 0.237 121.425 121.223 -0.058 0.000 2.042 271 L HA -0.078 4.261 4.340 -0.000 0.000 0.210 271 L C 2.096 178.870 176.870 -0.161 0.000 1.076 271 L CA 2.231 56.980 54.840 -0.152 0.000 0.749 271 L CB -1.489 40.405 42.059 -0.275 0.000 0.893 271 L HN -0.194 nan 8.230 nan 0.000 0.432 272 K N -1.896 118.396 120.400 -0.180 0.000 2.308 272 K HA 0.144 4.464 4.320 -0.000 0.000 0.197 272 K C 1.010 177.227 176.600 -0.637 0.000 1.049 272 K CA 0.764 56.821 56.287 -0.383 0.000 0.991 272 K CB 0.188 32.428 32.500 -0.433 0.000 0.836 272 K HN 0.458 nan 8.250 nan 0.000 0.500 273 H N -1.569 117.508 119.070 0.011 0.000 2.649 273 H HA 0.364 4.920 4.556 -0.000 0.000 0.258 273 H C 0.445 175.837 175.328 0.107 0.000 1.165 273 H CA 0.073 56.141 56.048 0.033 0.000 1.006 273 H CB 0.837 30.553 29.762 -0.076 0.000 1.743 273 H HN 0.127 nan 8.280 nan 0.000 0.609 274 G N 0.345 109.215 108.800 0.117 0.000 2.990 274 G HA2 0.567 4.526 3.960 -0.000 0.000 0.208 274 G HA3 0.567 4.526 3.960 -0.000 0.000 0.208 274 G C -0.630 174.306 174.900 0.060 0.000 1.334 274 G CA -0.694 44.464 45.100 0.096 0.000 1.024 274 G HN 0.126 nan 8.290 nan 0.000 0.574 275 R N -1.165 119.364 120.500 0.048 0.000 2.621 275 R HA 0.492 4.832 4.340 -0.000 0.000 0.284 275 R C -0.987 175.349 176.300 0.060 0.000 0.998 275 R CA -0.586 55.544 56.100 0.050 0.000 0.895 275 R CB 2.355 32.679 30.300 0.041 0.000 1.195 275 R HN 0.341 nan 8.270 nan 0.000 0.450 276 V N 3.093 123.060 119.914 0.088 0.000 2.655 276 V HA 0.388 4.507 4.120 -0.000 0.000 0.300 276 V C 0.920 177.062 176.094 0.079 0.000 1.044 276 V CA 0.664 63.038 62.300 0.123 0.000 1.095 276 V CB 0.969 32.910 31.823 0.196 0.000 0.952 276 V HN 0.975 nan 8.190 nan 0.000 0.485 277 G N 4.051 112.896 108.800 0.075 0.000 2.921 277 G HA2 0.757 4.717 3.960 -0.000 0.000 0.291 277 G HA3 0.757 4.717 3.960 -0.000 0.000 0.291 277 G C -1.419 173.491 174.900 0.017 0.000 1.370 277 G CA -0.789 44.334 45.100 0.038 0.000 0.847 277 G HN 0.544 nan 8.290 nan 0.000 0.532 278 I N 0.600 121.161 120.570 -0.015 0.000 2.439 278 I HA 0.532 4.702 4.170 -0.000 0.000 0.285 278 I C -1.391 174.775 176.117 0.082 0.000 1.021 278 I CA -0.620 60.614 61.300 -0.110 0.000 1.091 278 I CB 1.925 39.722 38.000 -0.338 0.000 1.242 278 I HN 0.591 nan 8.210 nan 0.000 0.439 279 Y N 7.048 127.337 120.300 -0.018 0.000 2.638 279 Y HA 0.287 4.836 4.550 -0.000 0.000 0.334 279 Y C -0.469 175.568 175.900 0.228 0.000 1.182 279 Y CA -1.345 56.804 58.100 0.081 0.000 1.102 279 Y CB 0.853 39.341 38.460 0.046 0.000 1.343 279 Y HN 0.470 nan 8.280 nan 0.000 0.463 280 F N 4.092 123.525 119.950 -0.861 0.000 3.080 280 F HA -0.071 4.456 4.527 -0.000 0.000 0.292 280 F C 1.019 176.736 175.800 -0.137 0.000 0.891 280 F CA 2.094 59.728 58.000 -0.611 0.000 1.086 280 F CB -0.965 37.652 39.000 -0.638 0.000 1.095 280 F HN 1.672 nan 8.300 nan 0.000 0.633 281 G N 1.166 109.913 108.800 -0.089 0.000 2.198 281 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 281 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 281 G C 0.163 175.151 174.900 0.148 0.000 1.025 281 G CA 0.492 45.606 45.100 0.023 0.000 0.769 281 G HN 0.897 nan 8.290 nan 0.000 0.507 282 M N -1.080 118.623 119.600 0.171 0.000 2.470 282 M HA 0.534 5.014 4.480 -0.000 0.000 0.285 282 M C -0.992 175.364 176.300 0.094 0.000 1.213 282 M CA -0.905 54.516 55.300 0.201 0.000 0.901 282 M CB 1.678 34.382 32.600 0.175 0.000 1.718 282 M HN 0.024 nan 8.290 nan 0.000 0.469 283 K N 2.587 123.084 120.400 0.161 0.000 2.281 283 K HA 0.805 5.124 4.320 -0.000 0.000 0.272 283 K C -1.701 175.081 176.600 0.304 0.000 1.048 283 K CA -0.098 56.263 56.287 0.124 0.000 0.898 283 K CB 1.194 33.809 32.500 0.192 0.000 1.128 283 K HN 0.739 nan 8.250 nan 0.000 0.460 284 A N 4.981 127.952 122.820 0.253 0.000 2.566 284 A HA 0.501 4.821 4.320 -0.000 0.000 0.290 284 A C -2.987 174.691 177.584 0.156 0.000 1.071 284 A CA -1.304 50.886 52.037 0.253 0.000 0.658 284 A CB 1.246 20.354 19.000 0.181 0.000 1.285 284 A HN 0.475 nan 8.150 nan 0.000 0.427 285 P HA 0.436 nan 4.420 nan 0.000 0.266 285 P C -0.539 176.779 177.300 0.030 0.000 1.195 285 P CA 0.555 63.680 63.100 0.043 0.000 0.768 285 P CB 0.381 32.062 31.700 -0.031 0.000 0.838 286 M N 1.812 121.425 119.600 0.022 0.000 2.578 286 M HA 0.385 4.865 4.480 -0.000 0.000 0.276 286 M C -1.181 175.105 176.300 -0.023 0.000 1.245 286 M CA -0.865 54.429 55.300 -0.009 0.000 0.871 286 M CB 1.864 34.468 32.600 0.007 0.000 1.722 286 M HN 0.112 nan 8.290 nan 0.000 0.473 287 M N 2.656 122.218 119.600 -0.064 0.000 2.143 287 M HA 0.382 4.861 4.480 -0.000 0.000 0.348 287 M C -0.905 175.344 176.300 -0.084 0.000 1.375 287 M CA 0.633 55.888 55.300 -0.075 0.000 1.124 287 M CB 0.221 32.753 32.600 -0.114 0.000 1.669 287 M HN 0.546 nan 8.290 nan 0.000 0.469 288 Q N 0.739 120.503 119.800 -0.060 0.000 2.435 288 Q HA 0.473 4.813 4.340 -0.000 0.000 0.282 288 Q C -0.440 175.533 176.000 -0.046 0.000 1.020 288 Q CA -0.547 55.218 55.803 -0.064 0.000 0.820 288 Q CB 2.562 31.275 28.738 -0.043 0.000 1.436 288 Q HN 0.803 nan 8.270 nan 0.000 0.395 289 T N -1.759 112.764 114.554 -0.051 0.000 2.770 289 T HA 0.471 4.821 4.350 -0.000 0.000 0.281 289 T C 1.138 175.825 174.700 -0.021 0.000 0.981 289 T CA 0.180 62.259 62.100 -0.035 0.000 0.955 289 T CB 0.748 69.593 68.868 -0.038 0.000 1.060 289 T HN 0.672 nan 8.240 nan 0.000 0.531 290 A N 0.194 123.006 122.820 -0.013 0.000 1.933 290 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 290 A C 1.865 179.444 177.584 -0.009 0.000 1.175 290 A CA 1.465 53.499 52.037 -0.006 0.000 0.628 290 A CB -0.931 18.067 19.000 -0.002 0.000 0.814 290 A HN 0.842 nan 8.150 nan 0.000 0.444 291 D N -1.266 119.125 120.400 -0.015 0.000 2.349 291 D HA 0.256 4.896 4.640 -0.000 0.000 0.224 291 D C 1.283 177.570 176.300 -0.021 0.000 1.029 291 D CA 1.091 55.082 54.000 -0.016 0.000 0.879 291 D CB 0.021 40.810 40.800 -0.018 0.000 0.906 291 D HN 0.599 nan 8.370 nan 0.000 0.528 292 G N 0.777 109.560 108.800 -0.027 0.000 2.132 292 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.228 292 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.228 292 G C 0.146 175.009 174.900 -0.062 0.000 1.000 292 G CA -0.334 44.744 45.100 -0.037 0.000 0.693 292 G HN 0.131 nan 8.290 nan 0.000 0.515 293 Q N 0.176 119.935 119.800 -0.068 0.000 2.261 293 Q HA 0.445 4.785 4.340 -0.000 0.000 0.252 293 Q C 1.078 176.999 176.000 -0.132 0.000 0.915 293 Q CA -0.600 55.147 55.803 -0.094 0.000 0.915 293 Q CB 0.959 29.653 28.738 -0.073 0.000 1.204 293 Q HN 0.378 nan 8.270 nan 0.000 0.421 294 I N 2.020 122.466 120.570 -0.207 0.000 2.618 294 I HA 0.039 4.209 4.170 -0.000 0.000 0.284 294 I C 0.848 176.848 176.117 -0.195 0.000 1.146 294 I CA 0.497 61.638 61.300 -0.266 0.000 1.425 294 I CB 0.085 37.773 38.000 -0.521 0.000 1.383 294 I HN 0.518 nan 8.210 nan 0.000 0.562 295 E N 3.964 124.067 120.200 -0.162 0.000 2.249 295 E HA 0.341 4.690 4.350 -0.000 0.000 0.263 295 E C -0.643 175.882 176.600 -0.125 0.000 0.950 295 E CA -0.774 55.551 56.400 -0.125 0.000 0.827 295 E CB 1.799 31.439 29.700 -0.101 0.000 1.220 295 E HN 0.499 nan 8.360 nan 0.000 0.411 296 E N 0.087 120.230 120.200 -0.095 0.000 2.349 296 E HA 0.211 4.561 4.350 -0.000 0.000 0.265 296 E C -0.979 175.576 176.600 -0.076 0.000 1.064 296 E CA -0.141 56.213 56.400 -0.077 0.000 0.886 296 E CB 1.399 31.075 29.700 -0.041 0.000 1.036 296 E HN 0.147 nan 8.360 nan 0.000 0.413 297 S N 1.485 117.145 115.700 -0.068 0.000 2.541 297 S HA 0.269 4.739 4.470 -0.000 0.000 0.283 297 S C -1.377 173.212 174.600 -0.018 0.000 1.196 297 S CA -0.435 57.725 58.200 -0.068 0.000 1.062 297 S CB 0.409 63.565 63.200 -0.073 0.000 1.009 297 S HN 0.402 nan 8.310 nan 0.000 0.502 298 Y N 2.238 122.475 120.300 -0.104 0.000 2.393 298 Y HA 0.661 5.211 4.550 -0.000 0.000 0.341 298 Y C -0.203 175.649 175.900 -0.081 0.000 0.988 298 Y CA -0.146 57.898 58.100 -0.093 0.000 1.078 298 Y CB 1.408 39.800 38.460 -0.113 0.000 1.203 298 Y HN 0.607 nan 8.280 nan 0.000 0.453 299 S N 4.863 119.639 115.700 -1.540 0.000 2.567 299 S HA 0.248 4.717 4.470 -0.000 0.000 0.270 299 S C -0.200 173.886 174.600 -0.857 0.000 1.152 299 S CA -0.617 56.926 58.200 -1.096 0.000 0.835 299 S CB 1.117 64.041 63.200 -0.460 0.000 1.115 299 S HN 0.838 nan 8.310 nan 0.000 0.459 300 I N 3.209 123.534 120.570 -0.409 0.000 2.394 300 I HA 0.107 4.277 4.170 -0.000 0.000 0.251 300 I C 0.927 176.993 176.117 -0.085 0.000 1.136 300 I CA 1.512 62.733 61.300 -0.130 0.000 1.425 300 I CB -0.285 37.703 38.000 -0.019 0.000 1.079 300 I HN 0.642 nan 8.210 nan 0.000 0.425 301 S N 0.579 116.239 115.700 -0.067 0.000 2.465 301 S HA 0.565 5.035 4.470 -0.000 0.000 0.279 301 S C 1.251 175.807 174.600 -0.073 0.000 1.201 301 S CA -0.232 57.950 58.200 -0.031 0.000 1.053 301 S CB 1.282 64.501 63.200 0.033 0.000 0.953 301 S HN 0.371 nan 8.310 nan 0.000 0.488 302 A N 3.886 126.685 122.820 -0.036 0.000 2.019 302 A HA 0.118 4.438 4.320 -0.000 0.000 0.219 302 A C 2.056 179.630 177.584 -0.017 0.000 1.164 302 A CA 1.411 53.432 52.037 -0.026 0.000 0.644 302 A CB -1.292 17.711 19.000 0.005 0.000 0.805 302 A HN 1.077 nan 8.150 nan 0.000 0.449 303 G N -0.978 107.819 108.800 -0.005 0.000 2.679 303 G HA2 0.186 4.146 3.960 -0.000 0.000 0.212 303 G HA3 0.186 4.146 3.960 -0.000 0.000 0.212 303 G C 0.788 175.684 174.900 -0.007 0.000 1.137 303 G CA 0.261 45.367 45.100 0.009 0.000 0.787 303 G HN 0.432 nan 8.290 nan 0.000 0.534 304 L N 0.803 121.995 121.223 -0.052 0.000 3.084 304 L HA 0.342 4.682 4.340 -0.000 0.000 0.238 304 L C -0.030 176.805 176.870 -0.059 0.000 1.327 304 L CA -0.222 54.573 54.840 -0.075 0.000 1.094 304 L CB 0.747 42.696 42.059 -0.183 0.000 1.477 304 L HN -0.083 nan 8.230 nan 0.000 0.514 305 D N -0.070 120.326 120.400 -0.007 0.000 2.440 305 D HA 0.078 4.718 4.640 -0.000 0.000 0.216 305 D C 0.112 176.442 176.300 0.051 0.000 1.150 305 D CA -0.104 53.893 54.000 -0.004 0.000 0.832 305 D CB 0.329 41.116 40.800 -0.023 0.000 0.992 305 D HN 0.127 nan 8.370 nan 0.000 0.502 306 F N 3.227 123.141 119.950 -0.061 0.000 2.502 306 F HA 0.163 4.690 4.527 -0.000 0.000 0.371 306 F C -1.223 174.554 175.800 -0.040 0.000 1.083 306 F CA -1.722 56.243 58.000 -0.059 0.000 1.174 306 F CB 1.091 40.058 39.000 -0.055 0.000 1.096 306 F HN -0.112 nan 8.300 nan 0.000 0.545 307 P HA -0.040 nan 4.420 nan 0.000 0.259 307 P C -0.187 176.886 177.300 -0.378 0.000 1.307 307 P CA 0.595 63.484 63.100 -0.351 0.000 0.768 307 P CB 0.322 31.859 31.700 -0.272 0.000 1.199 308 S N -1.799 113.579 115.700 -0.537 0.000 3.121 308 S HA 0.640 5.110 4.470 -0.000 0.000 0.324 308 S C -1.578 173.088 174.600 0.110 0.000 1.192 308 S CA -0.535 57.530 58.200 -0.225 0.000 0.937 308 S CB 1.410 64.470 63.200 -0.234 0.000 1.336 308 S HN -0.113 nan 8.310 nan 0.000 0.664 309 V N 0.308 120.356 119.914 0.223 0.000 3.120 309 V HA 0.713 4.833 4.120 -0.000 0.000 0.303 309 V C 0.161 176.378 176.094 0.205 0.000 1.238 309 V CA 0.059 62.493 62.300 0.225 0.000 1.008 309 V CB 1.441 33.281 31.823 0.029 0.000 1.064 309 V HN 1.237 nan 8.190 nan 0.000 0.434 310 G N 4.658 113.565 108.800 0.178 0.000 2.353 310 G HA2 0.302 4.261 3.960 -0.000 0.000 0.239 310 G HA3 0.302 4.261 3.960 -0.000 0.000 0.239 310 G C -1.208 173.686 174.900 -0.009 0.000 1.295 310 G CA -0.068 45.083 45.100 0.086 0.000 0.884 310 G HN 0.684 nan 8.290 nan 0.000 0.537 311 P HA -0.187 nan 4.420 nan 0.000 0.218 311 P C 1.393 178.632 177.300 -0.101 0.000 1.148 311 P CA 1.097 64.228 63.100 0.051 0.000 0.822 311 P CB 0.288 32.160 31.700 0.285 0.000 0.784 312 Q N -0.927 118.575 119.800 -0.496 0.000 2.224 312 Q HA -0.181 4.159 4.340 -0.000 0.000 0.203 312 Q C 2.062 177.909 176.000 -0.254 0.000 0.970 312 Q CA 1.245 56.650 55.803 -0.663 0.000 0.865 312 Q CB -0.349 27.749 28.738 -1.066 0.000 0.922 312 Q HN 0.434 nan 8.270 nan 0.000 0.445 313 H N -1.233 117.772 119.070 -0.110 0.000 2.363 313 H HA 0.029 4.584 4.556 -0.000 0.000 0.301 313 H C 1.935 177.117 175.328 -0.243 0.000 1.074 313 H CA 1.011 57.011 56.048 -0.079 0.000 1.354 313 H CB 0.115 29.769 29.762 -0.180 0.000 1.397 313 H HN 0.354 nan 8.280 nan 0.000 0.516 314 A N 0.472 123.128 122.820 -0.273 0.000 1.972 314 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 314 A C 2.057 179.417 177.584 -0.373 0.000 1.169 314 A CA 1.572 53.249 52.037 -0.600 0.000 0.635 314 A CB -0.775 17.487 19.000 -1.230 0.000 0.810 314 A HN 0.565 nan 8.150 nan 0.000 0.446 315 Y N 0.303 120.519 120.300 -0.141 0.000 2.153 315 Y HA -0.037 4.513 4.550 -0.000 0.000 0.289 315 Y C 1.892 177.887 175.900 0.158 0.000 1.127 315 Y CA 1.551 59.773 58.100 0.203 0.000 1.131 315 Y CB -0.429 38.223 38.460 0.321 0.000 0.995 315 Y HN 0.180 nan 8.280 nan 0.000 0.505 316 L N 0.539 121.743 121.223 -0.032 0.000 2.127 316 L HA -0.250 4.090 4.340 -0.000 0.000 0.211 316 L C 2.262 179.126 176.870 -0.011 0.000 1.089 316 L CA 1.787 56.585 54.840 -0.070 0.000 0.757 316 L CB -0.694 41.453 42.059 0.148 0.000 0.899 316 L HN 0.321 nan 8.230 nan 0.000 0.434 317 N N -0.118 118.639 118.700 0.094 0.000 2.106 317 N HA -0.189 4.551 4.740 -0.000 0.000 0.188 317 N C 2.040 177.567 175.510 0.027 0.000 1.029 317 N CA 1.685 54.813 53.050 0.131 0.000 0.848 317 N CB -0.088 38.446 38.487 0.079 0.000 1.007 317 N HN 0.309 nan 8.380 nan 0.000 0.423 318 S N 0.578 116.286 115.700 0.014 0.000 2.383 318 S HA -0.177 4.293 4.470 -0.000 0.000 0.229 318 S C 2.029 176.620 174.600 -0.015 0.000 1.030 318 S CA 1.361 59.593 58.200 0.054 0.000 1.002 318 S CB -1.036 62.290 63.200 0.209 0.000 0.829 318 S HN 0.611 nan 8.310 nan 0.000 0.467 319 I N -2.101 118.388 120.570 -0.135 0.000 3.684 319 I HA 0.499 4.668 4.170 -0.000 0.000 0.304 319 I C 1.589 177.657 176.117 -0.082 0.000 1.278 319 I CA 0.315 61.536 61.300 -0.132 0.000 1.272 319 I CB -0.712 37.132 38.000 -0.260 0.000 1.029 319 I HN 0.411 nan 8.210 nan 0.000 0.458 320 G N 2.113 110.875 108.800 -0.063 0.000 2.159 320 G HA2 -0.350 3.609 3.960 -0.000 0.000 0.256 320 G HA3 -0.350 3.609 3.960 -0.000 0.000 0.256 320 G C 1.002 175.865 174.900 -0.063 0.000 0.977 320 G CA 0.531 45.604 45.100 -0.045 0.000 0.652 320 G HN 0.438 nan 8.290 nan 0.000 0.531 321 R N 0.860 121.311 120.500 -0.080 0.000 2.092 321 R HA 0.485 4.825 4.340 -0.000 0.000 0.231 321 R C 1.440 177.660 176.300 -0.132 0.000 1.119 321 R CA 2.426 58.475 56.100 -0.085 0.000 0.970 321 R CB -0.459 29.801 30.300 -0.067 0.000 0.864 321 R HN 1.234 nan 8.270 nan 0.000 0.440 322 A N -0.500 122.245 122.820 -0.125 0.000 2.430 322 A HA 0.629 4.949 4.320 -0.000 0.000 0.300 322 A C -1.507 175.922 177.584 -0.258 0.000 1.124 322 A CA -0.841 51.032 52.037 -0.273 0.000 0.766 322 A CB 1.295 20.110 19.000 -0.308 0.000 1.328 322 A HN 0.230 nan 8.150 nan 0.000 0.424 323 D N -0.316 119.800 120.400 -0.473 0.000 2.457 323 D HA 0.578 5.217 4.640 -0.000 0.000 0.240 323 D C -1.679 174.230 176.300 -0.652 0.000 1.041 323 D CA 0.372 54.163 54.000 -0.348 0.000 0.861 323 D CB 1.608 42.284 40.800 -0.206 0.000 1.394 323 D HN 0.390 nan 8.370 nan 0.000 0.473 324 Y N -0.252 120.001 120.300 -0.077 0.000 2.425 324 Y HA 0.486 5.036 4.550 -0.000 0.000 0.344 324 Y C 0.403 176.243 175.900 -0.099 0.000 0.969 324 Y CA -0.928 57.120 58.100 -0.086 0.000 1.052 324 Y CB 1.948 40.366 38.460 -0.071 0.000 1.215 324 Y HN 0.152 nan 8.280 nan 0.000 0.451 325 V N -1.187 118.716 119.914 -0.018 0.000 3.156 325 V HA 0.967 5.087 4.120 -0.000 0.000 0.310 325 V C -0.592 175.512 176.094 0.016 0.000 1.234 325 V CA -1.054 61.220 62.300 -0.042 0.000 1.065 325 V CB 1.691 33.376 31.823 -0.230 0.000 1.088 325 V HN 0.778 nan 8.190 nan 0.000 0.451 326 S N 0.499 116.233 115.700 0.056 0.000 2.599 326 S HA 0.887 5.356 4.470 -0.000 0.000 0.287 326 S C -1.169 173.501 174.600 0.115 0.000 1.105 326 S CA -0.745 57.509 58.200 0.089 0.000 0.899 326 S CB 2.009 65.264 63.200 0.091 0.000 1.100 326 S HN 0.887 nan 8.310 nan 0.000 0.482 327 I N 2.475 123.149 120.570 0.173 0.000 2.534 327 I HA 0.347 4.517 4.170 -0.000 0.000 0.288 327 I C 0.606 176.829 176.117 0.177 0.000 1.077 327 I CA -0.174 61.229 61.300 0.173 0.000 1.051 327 I CB 2.033 40.142 38.000 0.181 0.000 1.234 327 I HN 1.069 nan 8.210 nan 0.000 0.425 328 T N 0.783 115.392 114.554 0.092 0.000 2.828 328 T HA 0.169 4.519 4.350 -0.000 0.000 0.290 328 T C 0.923 175.650 174.700 0.046 0.000 1.019 328 T CA -0.366 61.790 62.100 0.093 0.000 1.031 328 T CB 1.235 70.151 68.868 0.081 0.000 1.001 328 T HN 0.448 nan 8.240 nan 0.000 0.531 329 D N 0.748 121.199 120.400 0.085 0.000 2.127 329 D HA -0.124 4.516 4.640 -0.000 0.000 0.190 329 D C 1.764 178.068 176.300 0.008 0.000 1.000 329 D CA 1.532 55.562 54.000 0.050 0.000 0.839 329 D CB -0.384 40.485 40.800 0.116 0.000 0.955 329 D HN 0.641 nan 8.370 nan 0.000 0.446 330 D N 0.241 120.668 120.400 0.044 0.000 2.178 330 D HA -0.123 4.517 4.640 -0.000 0.000 0.201 330 D C 1.927 178.227 176.300 0.001 0.000 0.980 330 D CA 0.682 54.699 54.000 0.028 0.000 0.842 330 D CB -0.190 40.637 40.800 0.044 0.000 0.948 330 D HN 0.385 nan 8.370 nan 0.000 0.472 331 E N 0.015 120.206 120.200 -0.014 0.000 2.107 331 E HA -0.060 4.289 4.350 -0.000 0.000 0.191 331 E C 2.016 178.570 176.600 -0.076 0.000 0.982 331 E CA 0.771 57.154 56.400 -0.028 0.000 0.809 331 E CB 0.092 29.783 29.700 -0.015 0.000 0.756 331 E HN 0.182 nan 8.360 nan 0.000 0.459 332 A N 0.424 123.136 122.820 -0.180 0.000 1.929 332 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 332 A C 1.954 179.498 177.584 -0.068 0.000 1.176 332 A CA 0.761 52.640 52.037 -0.263 0.000 0.628 332 A CB -0.292 18.299 19.000 -0.681 0.000 0.816 332 A HN 0.130 nan 8.150 nan 0.000 0.444 333 L N 0.121 121.314 121.223 -0.049 0.000 2.046 333 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 333 L C 2.495 179.420 176.870 0.091 0.000 1.077 333 L CA 1.976 56.814 54.840 -0.004 0.000 0.747 333 L CB -0.911 41.133 42.059 -0.025 0.000 0.896 333 L HN 0.483 nan 8.230 nan 0.000 0.432 334 E N -0.060 120.174 120.200 0.056 0.000 2.058 334 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 334 E C 2.142 178.791 176.600 0.082 0.000 0.997 334 E CA 1.493 57.933 56.400 0.066 0.000 0.801 334 E CB 0.069 29.788 29.700 0.032 0.000 0.746 334 E HN 0.409 nan 8.360 nan 0.000 0.450 335 A N 0.447 123.306 122.820 0.064 0.000 1.933 335 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 335 A C 2.122 179.765 177.584 0.100 0.000 1.175 335 A CA 1.265 53.336 52.037 0.056 0.000 0.628 335 A CB -0.905 18.113 19.000 0.030 0.000 0.814 335 A HN 0.435 nan 8.150 nan 0.000 0.444 336 F N 0.455 120.400 119.950 -0.009 0.000 2.075 336 F HA -0.165 4.362 4.527 -0.000 0.000 0.297 336 F C 2.236 178.047 175.800 0.017 0.000 1.113 336 F CA 2.308 60.310 58.000 0.005 0.000 1.218 336 F CB -0.163 38.839 39.000 0.003 0.000 0.984 336 F HN 0.125 nan 8.300 nan 0.000 0.472 337 K N -0.432 120.170 120.400 0.337 0.000 2.032 337 K HA -0.186 4.133 4.320 -0.000 0.000 0.209 337 K C 1.995 178.645 176.600 0.083 0.000 1.048 337 K CA 2.145 58.558 56.287 0.211 0.000 0.927 337 K CB -0.476 32.141 32.500 0.196 0.000 0.712 337 K HN 0.280 nan 8.250 nan 0.000 0.441 338 T N 1.537 116.144 114.554 0.089 0.000 2.788 338 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 338 T C 1.637 176.399 174.700 0.103 0.000 1.044 338 T CA 1.085 63.255 62.100 0.116 0.000 1.139 338 T CB -0.117 68.775 68.868 0.040 0.000 0.867 338 T HN 0.110 nan 8.240 nan 0.000 0.454 339 L N 0.447 121.665 121.223 -0.008 0.000 2.109 339 L HA 0.031 4.371 4.340 -0.000 0.000 0.207 339 L C 2.495 179.316 176.870 -0.081 0.000 1.086 339 L CA 1.310 56.123 54.840 -0.045 0.000 0.760 339 L CB -0.690 41.313 42.059 -0.094 0.000 0.910 339 L HN 0.300 nan 8.230 nan 0.000 0.437 340 C N -0.719 118.486 119.300 -0.158 0.000 2.413 340 C HA -0.169 4.290 4.460 -0.000 0.000 0.278 340 C C 2.900 177.831 174.990 -0.098 0.000 1.224 340 C CA 1.105 60.022 59.018 -0.170 0.000 1.732 340 C CB -0.877 26.738 27.740 -0.208 0.000 2.050 340 C HN 0.563 nan 8.230 nan 0.000 0.463 341 R N 0.306 120.765 120.500 -0.069 0.000 2.081 341 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 341 R C 1.663 177.795 176.300 -0.281 0.000 1.131 341 R CA 1.866 57.875 56.100 -0.152 0.000 0.960 341 R CB -0.648 29.571 30.300 -0.135 0.000 0.856 341 R HN 0.712 nan 8.270 nan 0.000 0.436 342 H N -2.020 117.021 119.070 -0.049 0.000 2.648 342 H HA 0.268 4.824 4.556 -0.000 0.000 0.265 342 H C 0.885 176.183 175.328 -0.050 0.000 0.961 342 H CA 0.663 56.685 56.048 -0.044 0.000 1.185 342 H CB 0.710 30.448 29.762 -0.040 0.000 1.449 342 H HN 0.120 nan 8.280 nan 0.000 0.523 343 E N -0.856 119.363 120.200 0.031 0.000 2.571 343 E HA 0.212 4.562 4.350 -0.000 0.000 0.222 343 E C 1.140 177.719 176.600 -0.035 0.000 0.904 343 E CA 0.514 56.911 56.400 -0.004 0.000 1.157 343 E CB 0.950 30.645 29.700 -0.008 0.000 1.158 343 E HN 0.351 nan 8.360 nan 0.000 0.540 344 G N 1.185 109.953 108.800 -0.053 0.000 2.147 344 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.244 344 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.244 344 G C 0.060 174.918 174.900 -0.070 0.000 1.005 344 G CA 0.526 45.589 45.100 -0.063 0.000 0.713 344 G HN 0.222 nan 8.290 nan 0.000 0.515 345 I N 0.663 121.182 120.570 -0.086 0.000 2.436 345 I HA 0.438 4.607 4.170 -0.000 0.000 0.289 345 I C 0.391 176.409 176.117 -0.165 0.000 1.010 345 I CA -1.135 60.107 61.300 -0.096 0.000 1.098 345 I CB 1.780 39.739 38.000 -0.068 0.000 1.266 345 I HN -0.062 nan 8.210 nan 0.000 0.434 346 I N 8.139 128.605 120.570 -0.172 0.000 2.291 346 I HA 0.287 4.456 4.170 -0.000 0.000 0.290 346 I C -2.178 173.821 176.117 -0.197 0.000 1.050 346 I CA -1.652 59.480 61.300 -0.281 0.000 1.245 346 I CB 0.579 38.471 38.000 -0.180 0.000 1.405 346 I HN 0.244 nan 8.210 nan 0.000 0.478 347 P HA 0.297 nan 4.420 nan 0.000 0.284 347 P C -0.490 176.887 177.300 0.128 0.000 1.258 347 P CA -0.403 62.669 63.100 -0.047 0.000 0.824 347 P CB 1.600 33.275 31.700 -0.043 0.000 1.038 348 A N 2.643 125.550 122.820 0.145 0.000 2.425 348 A HA 0.126 4.445 4.320 -0.000 0.000 0.242 348 A C 1.684 179.414 177.584 0.243 0.000 1.077 348 A CA -0.332 51.819 52.037 0.190 0.000 0.781 348 A CB -0.578 18.498 19.000 0.128 0.000 1.020 348 A HN 0.651 nan 8.150 nan 0.000 0.494 349 L N 0.463 121.816 121.223 0.217 0.000 2.265 349 L HA -0.178 4.162 4.340 -0.000 0.000 0.215 349 L C 2.241 179.254 176.870 0.238 0.000 1.117 349 L CA 1.368 56.317 54.840 0.183 0.000 0.782 349 L CB -0.396 41.699 42.059 0.060 0.000 0.914 349 L HN 0.869 nan 8.230 nan 0.000 0.441 350 E N -0.149 120.159 120.200 0.182 0.000 2.015 350 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 350 E C 2.293 179.003 176.600 0.183 0.000 0.991 350 E CA 1.632 58.121 56.400 0.148 0.000 0.802 350 E CB -0.124 29.626 29.700 0.084 0.000 0.759 350 E HN 0.261 nan 8.360 nan 0.000 0.447 351 S N 0.401 116.185 115.700 0.141 0.000 2.399 351 S HA -0.125 4.345 4.470 -0.000 0.000 0.231 351 S C 2.015 176.693 174.600 0.131 0.000 1.022 351 S CA 0.985 59.252 58.200 0.111 0.000 0.983 351 S CB -0.250 63.001 63.200 0.085 0.000 0.803 351 S HN 0.100 nan 8.310 nan 0.000 0.480 352 S N 0.888 116.684 115.700 0.160 0.000 2.440 352 S HA -0.127 4.343 4.470 -0.000 0.000 0.238 352 S C 1.485 176.118 174.600 0.056 0.000 1.010 352 S CA 1.083 59.355 58.200 0.120 0.000 0.972 352 S CB -0.322 62.977 63.200 0.165 0.000 0.774 352 S HN 0.602 nan 8.310 nan 0.000 0.501 353 H N 1.163 120.273 119.070 0.065 0.000 2.363 353 H HA 0.174 4.730 4.556 -0.000 0.000 0.301 353 H C 2.311 177.681 175.328 0.070 0.000 1.074 353 H CA 1.308 57.391 56.048 0.058 0.000 1.354 353 H CB -0.327 29.455 29.762 0.034 0.000 1.397 353 H HN 0.405 nan 8.280 nan 0.000 0.516 354 A N 0.732 123.656 122.820 0.173 0.000 1.873 354 A HA -0.095 4.224 4.320 -0.000 0.000 0.215 354 A C 2.336 179.989 177.584 0.114 0.000 1.186 354 A CA 1.058 53.172 52.037 0.128 0.000 0.616 354 A CB -0.833 18.218 19.000 0.085 0.000 0.823 354 A HN 0.400 nan 8.150 nan 0.000 0.442 355 L N -0.485 120.787 121.223 0.082 0.000 2.012 355 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 355 L C 2.942 179.837 176.870 0.041 0.000 1.073 355 L CA 1.749 56.620 54.840 0.051 0.000 0.748 355 L CB -0.592 41.489 42.059 0.036 0.000 0.891 355 L HN 0.455 nan 8.230 nan 0.000 0.431 356 A N -1.057 121.789 122.820 0.043 0.000 1.948 356 A HA -0.342 3.978 4.320 -0.000 0.000 0.220 356 A C 1.999 179.607 177.584 0.041 0.000 1.177 356 A CA 2.172 54.224 52.037 0.025 0.000 0.636 356 A CB -0.900 18.100 19.000 -0.001 0.000 0.815 356 A HN 0.698 nan 8.150 nan 0.000 0.449 357 H N -0.613 118.466 119.070 0.014 0.000 2.395 357 H HA 0.222 4.778 4.556 -0.000 0.000 0.299 357 H C 2.139 177.468 175.328 0.002 0.000 1.070 357 H CA 1.446 57.502 56.048 0.013 0.000 1.356 357 H CB -0.172 29.605 29.762 0.025 0.000 1.401 357 H HN 0.387 nan 8.280 nan 0.000 0.524 358 A N 0.294 123.102 122.820 -0.020 0.000 1.930 358 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 358 A C 2.140 179.663 177.584 -0.100 0.000 1.175 358 A CA 1.242 53.243 52.037 -0.060 0.000 0.627 358 A CB -0.631 18.373 19.000 0.006 0.000 0.815 358 A HN 0.394 nan 8.150 nan 0.000 0.443 359 L N -0.111 121.065 121.223 -0.079 0.000 2.083 359 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 359 L C 2.319 179.127 176.870 -0.104 0.000 1.083 359 L CA 1.976 56.769 54.840 -0.078 0.000 0.752 359 L CB -0.740 41.287 42.059 -0.053 0.000 0.899 359 L HN 0.422 nan 8.230 nan 0.000 0.433 360 K N -1.225 119.086 120.400 -0.148 0.000 2.057 360 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 360 K C 2.166 178.658 176.600 -0.180 0.000 1.050 360 K CA 1.327 57.517 56.287 -0.163 0.000 0.935 360 K CB -0.071 32.304 32.500 -0.208 0.000 0.715 360 K HN 0.188 nan 8.250 nan 0.000 0.439 361 M N 0.281 119.728 119.600 -0.255 0.000 2.108 361 M HA -0.231 4.249 4.480 -0.000 0.000 0.261 361 M C 2.307 178.542 176.300 -0.108 0.000 1.066 361 M CA 1.623 56.810 55.300 -0.190 0.000 1.107 361 M CB -0.097 32.387 32.600 -0.194 0.000 1.356 361 M HN 0.293 nan 8.290 nan 0.000 0.406 362 M N -0.482 119.059 119.600 -0.097 0.000 2.073 362 M HA -0.213 4.267 4.480 -0.000 0.000 0.259 362 M C 2.178 178.440 176.300 -0.063 0.000 1.079 362 M CA 1.803 57.061 55.300 -0.070 0.000 1.131 362 M CB -0.192 32.367 32.600 -0.068 0.000 1.316 362 M HN 0.047 nan 8.290 nan 0.000 0.415 363 R N -0.068 120.392 120.500 -0.067 0.000 2.139 363 R HA -0.185 4.155 4.340 -0.000 0.000 0.243 363 R C 1.959 178.231 176.300 -0.047 0.000 1.145 363 R CA 1.912 57.978 56.100 -0.056 0.000 0.976 363 R CB -0.223 30.044 30.300 -0.057 0.000 0.866 363 R HN 0.546 nan 8.270 nan 0.000 0.449 364 E N -0.450 119.718 120.200 -0.054 0.000 2.216 364 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 364 E C 0.157 176.736 176.600 -0.035 0.000 0.988 364 E CA 0.674 57.048 56.400 -0.043 0.000 0.834 364 E CB 0.438 30.109 29.700 -0.049 0.000 0.772 364 E HN 0.222 nan 8.360 nan 0.000 0.479 365 Q N -0.465 119.311 119.800 -0.039 0.000 3.557 365 Q HA 0.102 4.442 4.340 -0.000 0.000 0.264 365 Q C -2.171 173.810 176.000 -0.032 0.000 0.850 365 Q CA -1.065 54.719 55.803 -0.031 0.000 0.833 365 Q CB 1.495 30.214 28.738 -0.031 0.000 1.505 365 Q HN 0.080 nan 8.270 nan 0.000 0.402 366 P HA -0.156 nan 4.420 nan 0.000 0.225 366 P C 0.548 177.833 177.300 -0.025 0.000 1.148 366 P CA 1.107 64.189 63.100 -0.030 0.000 0.779 366 P CB 0.619 32.301 31.700 -0.029 0.000 0.780 367 E N -0.623 119.565 120.200 -0.021 0.000 2.474 367 E HA 0.093 4.443 4.350 -0.000 0.000 0.195 367 E C 0.699 177.289 176.600 -0.016 0.000 1.039 367 E CA 0.014 56.404 56.400 -0.017 0.000 0.881 367 E CB -0.277 29.415 29.700 -0.014 0.000 0.970 367 E HN 0.113 nan 8.360 nan 0.000 0.486 368 K N 1.438 121.827 120.400 -0.018 0.000 2.297 368 K HA 0.071 4.390 4.320 -0.000 0.000 0.286 368 K C -0.366 176.224 176.600 -0.016 0.000 1.053 368 K CA -0.075 56.201 56.287 -0.017 0.000 0.940 368 K CB 0.558 33.046 32.500 -0.021 0.000 1.019 368 K HN 0.039 nan 8.250 nan 0.000 0.475 369 E N 3.488 123.681 120.200 -0.012 0.000 2.257 369 E HA -0.003 4.347 4.350 -0.000 0.000 0.278 369 E C -0.890 175.704 176.600 -0.009 0.000 1.049 369 E CA 0.266 56.661 56.400 -0.008 0.000 0.876 369 E CB 0.716 30.413 29.700 -0.005 0.000 1.035 369 E HN 0.400 nan 8.360 nan 0.000 0.419 370 Q N 3.517 123.314 119.800 -0.006 0.000 2.271 370 Q HA 0.272 4.612 4.340 -0.000 0.000 0.268 370 Q C -1.654 174.350 176.000 0.007 0.000 1.021 370 Q CA -0.824 54.975 55.803 -0.007 0.000 0.802 370 Q CB 1.625 30.354 28.738 -0.016 0.000 1.282 370 Q HN 0.358 nan 8.270 nan 0.000 0.431 371 L N 4.690 125.918 121.223 0.008 0.000 2.272 371 L HA 0.459 4.798 4.340 -0.000 0.000 0.284 371 L C -1.884 174.997 176.870 0.019 0.000 1.045 371 L CA -0.306 54.555 54.840 0.034 0.000 0.842 371 L CB 0.597 42.672 42.059 0.025 0.000 1.224 371 L HN 0.475 nan 8.230 nan 0.000 0.430 372 L N 5.349 126.601 121.223 0.049 0.000 2.325 372 L HA 0.669 5.008 4.340 -0.000 0.000 0.278 372 L C -0.535 176.380 176.870 0.075 0.000 1.023 372 L CA -0.487 54.373 54.840 0.033 0.000 0.811 372 L CB 2.174 44.247 42.059 0.023 0.000 1.249 372 L HN 0.280 nan 8.230 nan 0.000 0.431 373 V N 3.532 123.466 119.914 0.033 0.000 2.483 373 V HA 0.541 4.660 4.120 -0.000 0.000 0.297 373 V C -0.466 175.660 176.094 0.054 0.000 1.027 373 V CA -0.726 61.608 62.300 0.057 0.000 0.855 373 V CB 2.138 33.964 31.823 0.004 0.000 0.995 373 V HN 0.422 nan 8.190 nan 0.000 0.424 374 V N 3.837 123.793 119.914 0.071 0.000 2.483 374 V HA 0.458 4.578 4.120 -0.000 0.000 0.295 374 V C -0.043 176.087 176.094 0.059 0.000 1.035 374 V CA -0.727 61.611 62.300 0.063 0.000 0.896 374 V CB 2.155 34.012 31.823 0.056 0.000 0.986 374 V HN 0.878 nan 8.190 nan 0.000 0.447 375 N N 3.621 122.348 118.700 0.044 0.000 2.420 375 N HA 0.241 4.981 4.740 -0.000 0.000 0.249 375 N C -0.742 174.778 175.510 0.017 0.000 1.033 375 N CA -0.352 52.713 53.050 0.026 0.000 0.944 375 N CB 1.027 39.506 38.487 -0.013 0.000 1.113 375 N HN 0.531 nan 8.380 nan 0.000 0.502 376 L N 3.929 125.171 121.223 0.032 0.000 2.387 376 L HA 0.204 4.544 4.340 -0.000 0.000 0.267 376 L C 1.352 178.247 176.870 0.041 0.000 1.197 376 L CA 0.168 55.029 54.840 0.036 0.000 1.070 376 L CB -0.506 41.574 42.059 0.036 0.000 1.349 376 L HN 0.668 nan 8.230 nan 0.000 0.422 377 S N 1.096 116.811 115.700 0.025 0.000 2.440 377 S HA 0.141 4.610 4.470 -0.000 0.000 0.238 377 S C 0.892 175.585 174.600 0.155 0.000 1.010 377 S CA 0.479 58.711 58.200 0.053 0.000 0.972 377 S CB -0.352 62.805 63.200 -0.071 0.000 0.774 377 S HN 0.699 nan 8.310 nan 0.000 0.501 378 G N -0.355 108.508 108.800 0.105 0.000 2.559 378 G HA2 0.564 4.524 3.960 -0.000 0.000 0.291 378 G HA3 0.564 4.524 3.960 -0.000 0.000 0.291 378 G C -1.578 173.361 174.900 0.066 0.000 1.424 378 G CA -1.231 43.926 45.100 0.094 0.000 0.786 378 G HN 0.211 nan 8.290 nan 0.000 0.485 379 R N -0.972 119.559 120.500 0.052 0.000 2.459 379 R HA 0.512 4.852 4.340 -0.000 0.000 0.281 379 R C 1.191 177.528 176.300 0.061 0.000 1.050 379 R CA 0.445 56.567 56.100 0.037 0.000 1.055 379 R CB 1.191 31.503 30.300 0.020 0.000 1.045 379 R HN 0.600 nan 8.270 nan 0.000 0.495 380 G N 1.432 110.271 108.800 0.065 0.000 3.277 380 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.243 380 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.243 380 G C 0.320 175.300 174.900 0.134 0.000 1.107 380 G CA -0.199 44.992 45.100 0.151 0.000 0.771 380 G HN 0.640 nan 8.290 nan 0.000 0.544 381 D N 1.027 121.457 120.400 0.051 0.000 2.182 381 D HA -0.130 4.510 4.640 -0.000 0.000 0.201 381 D C 2.103 178.399 176.300 -0.007 0.000 0.986 381 D CA 0.793 54.797 54.000 0.007 0.000 0.847 381 D CB 0.169 40.958 40.800 -0.018 0.000 0.942 381 D HN 0.346 nan 8.370 nan 0.000 0.467 382 K N 0.553 120.967 120.400 0.024 0.000 2.074 382 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 382 K C 0.929 177.544 176.600 0.024 0.000 1.048 382 K CA 1.305 57.606 56.287 0.024 0.000 0.926 382 K CB 0.192 32.719 32.500 0.045 0.000 0.713 382 K HN 0.078 nan 8.250 nan 0.000 0.444 383 D N 0.395 120.827 120.400 0.052 0.000 2.328 383 D HA -0.021 4.619 4.640 -0.000 0.000 0.221 383 D C 1.533 177.825 176.300 -0.014 0.000 1.072 383 D CA 0.076 54.085 54.000 0.015 0.000 0.850 383 D CB 0.305 41.098 40.800 -0.012 0.000 0.922 383 D HN 0.157 nan 8.370 nan 0.000 0.516 384 I N 0.462 121.021 120.570 -0.019 0.000 2.208 384 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 384 I C 2.150 178.279 176.117 0.019 0.000 1.097 384 I CA 1.268 62.533 61.300 -0.058 0.000 1.363 384 I CB -1.083 36.768 38.000 -0.250 0.000 1.051 384 I HN 0.048 nan 8.210 nan 0.000 0.413 385 F N 0.688 120.688 119.950 0.082 0.000 2.325 385 F HA -0.136 4.391 4.527 -0.000 0.000 0.299 385 F C 2.562 178.408 175.800 0.076 0.000 1.090 385 F CA 0.745 58.816 58.000 0.118 0.000 1.392 385 F CB -0.337 38.718 39.000 0.092 0.000 1.053 385 F HN 0.038 nan 8.300 nan 0.000 0.521 386 T N -0.117 114.550 114.554 0.187 0.000 2.701 386 T HA -0.140 4.209 4.350 -0.000 0.000 0.263 386 T C 2.117 176.832 174.700 0.024 0.000 1.040 386 T CA 1.272 63.415 62.100 0.073 0.000 1.147 386 T CB -0.505 68.369 68.868 0.010 0.000 0.865 386 T HN -0.009 nan 8.240 nan 0.000 0.426 387 V N 1.355 121.240 119.914 -0.048 0.000 2.490 387 V HA -0.186 3.934 4.120 -0.000 0.000 0.250 387 V C 2.322 178.463 176.094 0.077 0.000 1.061 387 V CA 1.847 64.091 62.300 -0.093 0.000 1.064 387 V CB -0.756 30.888 31.823 -0.298 0.000 0.670 387 V HN 0.551 nan 8.190 nan 0.000 0.461 388 H N 0.769 119.872 119.070 0.055 0.000 2.293 388 H HA -0.053 4.503 4.556 -0.000 0.000 0.300 388 H C 1.147 176.516 175.328 0.069 0.000 1.082 388 H CA 1.446 57.555 56.048 0.101 0.000 1.308 388 H CB -0.306 29.586 29.762 0.217 0.000 1.375 388 H HN 0.437 nan 8.280 nan 0.000 0.495 389 D N 0.000 120.321 120.400 -0.132 0.000 6.856 389 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 389 D CA 0.000 53.871 54.000 -0.215 0.000 0.868 389 D CB 0.000 40.715 40.800 -0.142 0.000 0.688 389 D HN 0.000 nan 8.370 nan 0.000 0.683