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 1dqu_1_A DATA FIRST_RESID 2 DATA SEQUENCE SYIEEEDQRY WDEVAAVKNW WKDSRWRYTK RPFTAEQIVA KRGNLKIEYP DATA SEQUENCE SNVQAKKLWG ILERNFKNKE ASFTYGCLDP TMVTQMAKYL DTVYVSGWQS DATA SEQUENCE SSTASSTDEP SPDLADYPMN TVPNKVNHLW MAQLFHDRKQ REERMTTPKD DATA SEQUENCE QRHKVANVDY LRPIIADADT GHGGLTAVMK LTKLFVERGA AGIHIEDQAP DATA SEQUENCE GTKXXXXXXG KVLVPISEHI NRLVAIRAQA DIMGTDLLAI ARTDSEAATL DATA SEQUENCE ITSTIDHRDH PFIIGSTNPD IQPLNDLMVM AEQAGKNGAE LQAIEDEWLA DATA SEQUENCE KAGLKLFNDA VVDAINNSPL PNKKAAIEKY LTQSKGKSNL EARAIAKEIA DATA SEQUENCE GTDIYFDWEA PRTREGYYRY QGGTQCAINR AVAYAPFADL IWMESKLPDY DATA SEQUENCE KQAKEFADGV HAVWPEQKLA YNLSPSFNWK KAMPRDEQET YIKRLGALGY DATA SEQUENCE AWQFITLAGL HTTALISDTF AKAYAKQGMR AYGELVQEPE MANGVDVVTH DATA SEQUENCE QKWSGANYVD NMLKMITGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.696 174.600 0.160 0.000 1.055 2 S CA 0.000 58.255 58.200 0.092 0.000 1.107 2 S CB 0.000 63.236 63.200 0.060 0.000 0.593 3 Y N 3.096 123.402 120.300 0.011 0.000 2.139 3 Y HA -0.036 4.516 4.550 0.002 0.000 0.282 3 Y C 1.889 177.799 175.900 0.016 0.000 1.179 3 Y CA 1.232 59.339 58.100 0.011 0.000 1.161 3 Y CB -0.855 37.608 38.460 0.005 0.000 0.970 3 Y HN 0.363 nan 8.280 nan 0.000 0.511 4 I N 0.389 121.052 120.570 0.155 0.000 2.118 4 I HA -0.316 3.855 4.170 0.002 0.000 0.241 4 I C 2.455 178.619 176.117 0.079 0.000 1.070 4 I CA 2.175 63.485 61.300 0.017 0.000 1.327 4 I CB -0.387 37.617 38.000 0.006 0.000 1.034 4 I HN 0.092 nan 8.210 nan 0.000 0.405 5 E N 0.139 120.400 120.200 0.102 0.000 2.150 5 E HA -0.215 4.136 4.350 0.002 0.000 0.193 5 E C 2.075 178.757 176.600 0.137 0.000 0.985 5 E CA 0.999 57.462 56.400 0.104 0.000 0.814 5 E CB -0.120 29.627 29.700 0.079 0.000 0.752 5 E HN 0.365 nan 8.360 nan 0.000 0.466 6 E N 0.357 120.660 120.200 0.171 0.000 2.007 6 E HA -0.237 4.114 4.350 0.002 0.000 0.194 6 E C 2.008 178.746 176.600 0.230 0.000 0.999 6 E CA 1.228 57.738 56.400 0.183 0.000 0.811 6 E CB -0.127 29.684 29.700 0.184 0.000 0.762 6 E HN 0.328 nan 8.360 nan 0.000 0.450 7 E N 0.372 120.768 120.200 0.327 0.000 2.065 7 E HA -0.265 4.087 4.350 0.002 0.000 0.201 7 E C 1.829 178.503 176.600 0.124 0.000 1.016 7 E CA 2.059 58.586 56.400 0.212 0.000 0.818 7 E CB -0.110 29.517 29.700 -0.122 0.000 0.749 7 E HN 0.141 nan 8.360 nan 0.000 0.453 8 D N -0.817 119.656 120.400 0.121 0.000 2.084 8 D HA -0.171 4.470 4.640 0.002 0.000 0.196 8 D C 2.040 178.559 176.300 0.364 0.000 0.985 8 D CA 0.976 55.090 54.000 0.190 0.000 0.826 8 D CB -0.037 40.905 40.800 0.237 0.000 0.978 8 D HN 0.049 nan 8.370 nan 0.000 0.456 9 Q N 0.462 120.454 119.800 0.319 0.000 2.062 9 Q HA -0.207 4.134 4.340 0.002 0.000 0.209 9 Q C 2.246 178.406 176.000 0.267 0.000 0.996 9 Q CA 1.300 57.292 55.803 0.314 0.000 0.859 9 Q CB -0.476 28.374 28.738 0.185 0.000 0.920 9 Q HN 0.320 nan 8.270 nan 0.000 0.415 10 R N -0.869 119.741 120.500 0.183 0.000 2.112 10 R HA -0.243 4.098 4.340 0.002 0.000 0.242 10 R C 2.293 178.639 176.300 0.077 0.000 1.137 10 R CA 1.943 58.114 56.100 0.118 0.000 0.944 10 R CB -0.575 29.792 30.300 0.111 0.000 0.857 10 R HN 0.356 nan 8.270 nan 0.000 0.435 11 Y N -0.256 119.987 120.300 -0.096 0.000 2.081 11 Y HA -0.300 4.251 4.550 0.002 0.000 0.280 11 Y C 1.778 177.496 175.900 -0.304 0.000 1.163 11 Y CA 2.118 60.048 58.100 -0.284 0.000 1.135 11 Y CB -0.806 37.344 38.460 -0.516 0.000 0.970 11 Y HN 0.154 nan 8.280 nan 0.000 0.498 12 W N 0.613 121.960 121.300 0.078 0.000 2.392 12 W HA -0.147 4.514 4.660 0.002 0.000 0.279 12 W C 1.738 178.208 176.519 -0.083 0.000 1.225 12 W CA 1.006 58.337 57.345 -0.023 0.000 1.233 12 W CB -0.125 29.400 29.460 0.107 0.000 1.122 12 W HN 0.150 nan 8.180 nan 0.000 0.561 13 D N -0.797 119.680 120.400 0.128 0.000 2.271 13 D HA -0.098 4.543 4.640 0.002 0.000 0.206 13 D C 1.794 178.074 176.300 -0.033 0.000 0.967 13 D CA 0.869 54.905 54.000 0.060 0.000 0.867 13 D CB -0.307 40.531 40.800 0.063 0.000 0.960 13 D HN 0.158 nan 8.370 nan 0.000 0.509 14 E N 0.184 120.322 120.200 -0.103 0.000 2.150 14 E HA -0.100 4.251 4.350 0.002 0.000 0.193 14 E C 1.891 178.354 176.600 -0.228 0.000 0.985 14 E CA 0.453 56.756 56.400 -0.161 0.000 0.814 14 E CB 0.331 29.912 29.700 -0.199 0.000 0.752 14 E HN 0.070 nan 8.360 nan 0.000 0.466 15 V N 1.179 120.908 119.914 -0.307 0.000 2.229 15 V HA -0.234 3.888 4.120 0.002 0.000 0.243 15 V C 2.321 178.312 176.094 -0.172 0.000 1.042 15 V CA 1.801 63.913 62.300 -0.313 0.000 1.000 15 V CB -0.759 30.868 31.823 -0.326 0.000 0.637 15 V HN 0.302 nan 8.190 nan 0.000 0.446 16 A N -0.418 122.364 122.820 -0.062 0.000 2.245 16 A HA -0.061 4.261 4.320 0.002 0.000 0.217 16 A C 2.148 179.704 177.584 -0.047 0.000 1.171 16 A CA 1.978 53.999 52.037 -0.027 0.000 0.688 16 A CB -0.528 18.487 19.000 0.025 0.000 0.781 16 A HN 0.623 nan 8.150 nan 0.000 0.479 17 A N -1.222 121.549 122.820 -0.081 0.000 2.014 17 A HA 0.302 4.624 4.320 0.002 0.000 0.210 17 A C 2.031 179.575 177.584 -0.066 0.000 1.188 17 A CA 0.934 52.937 52.037 -0.056 0.000 0.731 17 A CB -0.315 18.647 19.000 -0.063 0.000 0.858 17 A HN 0.276 nan 8.150 nan 0.000 0.464 18 V N 0.899 120.701 119.914 -0.188 0.000 2.244 18 V HA -0.283 3.838 4.120 0.002 0.000 0.244 18 V C 2.377 178.142 176.094 -0.549 0.000 1.042 18 V CA 2.353 64.461 62.300 -0.321 0.000 1.006 18 V CB -0.850 30.620 31.823 -0.590 0.000 0.641 18 V HN 0.511 nan 8.190 nan 0.000 0.446 19 K N 0.346 120.432 120.400 -0.523 0.000 2.034 19 K HA -0.236 4.085 4.320 0.002 0.000 0.214 19 K C 2.105 178.702 176.600 -0.005 0.000 1.051 19 K CA 1.870 57.989 56.287 -0.281 0.000 0.931 19 K CB -0.471 31.955 32.500 -0.123 0.000 0.715 19 K HN 0.407 nan 8.250 nan 0.000 0.446 20 N N 0.106 118.826 118.700 0.035 0.000 2.149 20 N HA -0.197 4.545 4.740 0.002 0.000 0.188 20 N C 1.524 177.184 175.510 0.250 0.000 1.019 20 N CA 1.182 54.306 53.050 0.124 0.000 0.857 20 N CB -0.206 38.338 38.487 0.095 0.000 0.997 20 N HN 0.350 nan 8.380 nan 0.000 0.426 21 W N 1.321 122.655 121.300 0.056 0.000 2.355 21 W HA -0.098 4.563 4.660 0.002 0.000 0.309 21 W C 1.369 178.165 176.519 0.461 0.000 1.206 21 W CA 0.673 58.141 57.345 0.204 0.000 1.284 21 W CB -0.972 28.565 29.460 0.128 0.000 1.145 21 W HN 0.089 nan 8.180 nan 0.000 0.502 22 W N 1.240 122.526 121.300 -0.023 0.000 2.480 22 W HA -0.121 4.541 4.660 0.003 0.000 0.257 22 W C 1.922 178.458 176.519 0.028 0.000 1.235 22 W CA 1.343 58.509 57.345 -0.298 0.000 1.218 22 W CB -1.288 27.966 29.460 -0.343 0.000 1.131 22 W HN -0.077 nan 8.180 nan 0.000 0.606 23 K N 0.198 120.797 120.400 0.332 0.000 2.366 23 K HA -0.077 4.245 4.320 0.002 0.000 0.198 23 K C 0.181 176.915 176.600 0.222 0.000 1.044 23 K CA 0.282 56.707 56.287 0.231 0.000 0.973 23 K CB -0.505 32.101 32.500 0.177 0.000 0.767 23 K HN -0.048 nan 8.250 nan 0.000 0.475 24 D N -0.841 119.739 120.400 0.301 0.000 2.474 24 D HA -0.104 4.537 4.640 0.002 0.000 0.232 24 D C 0.927 177.228 176.300 0.002 0.000 1.177 24 D CA 0.686 54.769 54.000 0.140 0.000 0.876 24 D CB 0.834 41.689 40.800 0.091 0.000 1.208 24 D HN 0.147 nan 8.370 nan 0.000 0.464 25 S N 3.231 118.947 115.700 0.027 0.000 2.469 25 S HA -0.191 4.281 4.470 0.002 0.000 0.238 25 S C 1.864 176.518 174.600 0.090 0.000 0.998 25 S CA 0.391 58.630 58.200 0.065 0.000 0.957 25 S CB -0.107 63.164 63.200 0.120 0.000 0.764 25 S HN 0.501 nan 8.310 nan 0.000 0.514 26 R N 0.505 120.861 120.500 -0.241 0.000 2.075 26 R HA -0.020 4.322 4.340 0.002 0.000 0.232 26 R C 1.223 176.976 176.300 -0.912 0.000 1.126 26 R CA 1.603 57.120 56.100 -0.971 0.000 0.963 26 R CB -0.487 28.664 30.300 -1.916 0.000 0.858 26 R HN 0.721 nan 8.270 nan 0.000 0.435 27 W N 1.468 122.620 121.300 -0.246 0.000 3.180 27 W HA 0.066 4.727 4.660 0.002 0.000 0.254 27 W C 1.862 178.262 176.519 -0.199 0.000 1.318 27 W CA -0.152 57.024 57.345 -0.280 0.000 1.608 27 W CB 0.011 29.247 29.460 -0.373 0.000 1.124 27 W HN 0.168 nan 8.180 nan 0.000 0.694 28 R N 0.067 120.533 120.500 -0.058 0.000 2.226 28 R HA -0.228 4.114 4.340 0.002 0.000 0.246 28 R C 0.567 176.702 176.300 -0.275 0.000 1.161 28 R CA 1.710 57.678 56.100 -0.220 0.000 0.997 28 R CB -1.109 28.957 30.300 -0.389 0.000 0.870 28 R HN 0.312 nan 8.270 nan 0.000 0.465 29 Y N 0.242 120.553 120.300 0.018 0.000 2.500 29 Y HA 0.315 4.867 4.550 0.003 0.000 0.246 29 Y C -0.029 175.792 175.900 -0.132 0.000 1.146 29 Y CA -0.623 57.449 58.100 -0.047 0.000 1.230 29 Y CB 0.907 39.345 38.460 -0.036 0.000 1.214 29 Y HN -0.074 nan 8.280 nan 0.000 0.526 30 T N 1.639 116.207 114.554 0.023 0.000 2.799 30 T HA 0.239 4.591 4.350 0.002 0.000 0.286 30 T C -0.416 174.137 174.700 -0.246 0.000 0.973 30 T CA -0.939 61.099 62.100 -0.104 0.000 1.035 30 T CB 1.811 70.671 68.868 -0.013 0.000 0.932 30 T HN 0.075 nan 8.240 nan 0.000 0.469 31 K N 3.301 123.500 120.400 -0.335 0.000 2.316 31 K HA 0.381 4.703 4.320 0.002 0.000 0.267 31 K C -0.733 175.635 176.600 -0.386 0.000 1.025 31 K CA -0.749 55.322 56.287 -0.360 0.000 0.896 31 K CB 0.734 32.978 32.500 -0.427 0.000 1.124 31 K HN 0.437 nan 8.250 nan 0.000 0.451 32 R N 4.608 124.785 120.500 -0.538 0.000 2.198 32 R HA 0.186 4.528 4.340 0.002 0.000 0.339 32 R C -1.721 174.157 176.300 -0.703 0.000 1.020 32 R CA -1.597 53.979 56.100 -0.872 0.000 0.864 32 R CB 0.983 30.524 30.300 -1.266 0.000 1.105 32 R HN 0.517 nan 8.270 nan 0.000 0.463 33 P HA 0.035 nan 4.420 nan 0.000 0.253 33 P C -1.116 176.084 177.300 -0.167 0.000 1.508 33 P CA 0.218 63.168 63.100 -0.250 0.000 0.883 33 P CB 0.028 31.697 31.700 -0.053 0.000 1.519 34 F N -2.336 117.612 119.950 -0.003 0.000 2.754 34 F HA 0.724 5.252 4.527 0.002 0.000 0.320 34 F C -0.444 175.430 175.800 0.124 0.000 1.156 34 F CA -1.430 56.599 58.000 0.047 0.000 0.950 34 F CB 0.287 39.311 39.000 0.039 0.000 1.388 34 F HN -0.250 nan 8.300 nan 0.000 0.485 35 T N -1.857 113.009 114.554 0.521 0.000 2.912 35 T HA 0.679 5.031 4.350 0.002 0.000 0.288 35 T C 0.702 175.628 174.700 0.376 0.000 1.030 35 T CA -0.237 62.119 62.100 0.426 0.000 1.020 35 T CB 1.603 70.611 68.868 0.233 0.000 1.056 35 T HN 1.165 nan 8.240 nan 0.000 0.480 36 A N 1.475 124.384 122.820 0.149 0.000 1.873 36 A HA -0.156 4.165 4.320 0.002 0.000 0.218 36 A C 2.076 179.591 177.584 -0.114 0.000 1.193 36 A CA 2.299 54.192 52.037 -0.240 0.000 0.629 36 A CB -1.374 17.349 19.000 -0.463 0.000 0.826 36 A HN 0.985 nan 8.150 nan 0.000 0.447 37 E N -0.444 119.726 120.200 -0.050 0.000 2.164 37 E HA -0.294 4.057 4.350 0.002 0.000 0.206 37 E C 2.206 178.823 176.600 0.028 0.000 1.032 37 E CA 2.258 58.636 56.400 -0.037 0.000 0.832 37 E CB -0.248 29.527 29.700 0.125 0.000 0.742 37 E HN 0.823 nan 8.360 nan 0.000 0.460 38 Q N -0.885 118.960 119.800 0.075 0.000 2.163 38 Q HA -0.027 4.314 4.340 0.002 0.000 0.198 38 Q C 1.921 177.919 176.000 -0.004 0.000 0.954 38 Q CA 0.337 56.174 55.803 0.057 0.000 0.851 38 Q CB 0.091 28.877 28.738 0.081 0.000 0.928 38 Q HN 0.191 nan 8.270 nan 0.000 0.459 39 I N 0.260 120.829 120.570 -0.002 0.000 2.113 39 I HA -0.223 3.948 4.170 0.002 0.000 0.238 39 I C 1.982 178.064 176.117 -0.057 0.000 1.070 39 I CA 1.114 62.386 61.300 -0.047 0.000 1.332 39 I CB -0.753 37.282 38.000 0.058 0.000 1.044 39 I HN -0.004 nan 8.210 nan 0.000 0.402 40 V N 1.119 120.969 119.914 -0.106 0.000 2.944 40 V HA -0.235 3.887 4.120 0.002 0.000 0.265 40 V C 2.344 178.403 176.094 -0.057 0.000 1.125 40 V CA 1.401 63.607 62.300 -0.157 0.000 1.145 40 V CB -1.632 29.972 31.823 -0.365 0.000 0.725 40 V HN 0.499 nan 8.190 nan 0.000 0.510 41 A N -0.629 122.201 122.820 0.018 0.000 2.147 41 A HA 0.067 4.389 4.320 0.002 0.000 0.211 41 A C 2.058 179.648 177.584 0.010 0.000 1.160 41 A CA 0.474 52.558 52.037 0.078 0.000 0.781 41 A CB -0.109 18.940 19.000 0.082 0.000 0.842 41 A HN 0.444 nan 8.150 nan 0.000 0.475 42 K N 0.287 120.677 120.400 -0.016 0.000 2.404 42 K HA 0.131 4.452 4.320 0.002 0.000 0.194 42 K C 0.315 176.904 176.600 -0.020 0.000 1.023 42 K CA 0.073 56.344 56.287 -0.028 0.000 1.094 42 K CB 0.256 32.726 32.500 -0.051 0.000 0.841 42 K HN 0.398 nan 8.250 nan 0.000 0.523 43 R N -0.072 120.419 120.500 -0.014 0.000 2.459 43 R HA 0.330 4.671 4.340 0.002 0.000 0.281 43 R C 0.624 176.923 176.300 -0.001 0.000 1.050 43 R CA -0.345 55.750 56.100 -0.008 0.000 1.055 43 R CB 1.090 31.379 30.300 -0.017 0.000 1.045 43 R HN 0.072 nan 8.270 nan 0.000 0.495 44 G N 0.248 109.051 108.800 0.005 0.000 2.525 44 G HA2 0.011 3.973 3.960 0.002 0.000 0.287 44 G HA3 0.011 3.973 3.960 0.002 0.000 0.287 44 G C 0.388 175.294 174.900 0.010 0.000 1.350 44 G CA -0.600 44.504 45.100 0.008 0.000 1.039 44 G HN 0.551 nan 8.290 nan 0.000 0.513 45 N N -0.736 117.973 118.700 0.015 0.000 2.336 45 N HA 0.049 4.790 4.740 0.002 0.000 0.189 45 N C -0.027 175.489 175.510 0.010 0.000 1.113 45 N CA 0.137 53.200 53.050 0.022 0.000 0.858 45 N CB 0.654 39.166 38.487 0.040 0.000 0.970 45 N HN 0.169 nan 8.380 nan 0.000 0.471 46 L N 1.372 122.597 121.223 0.003 0.000 2.316 46 L HA 0.293 4.635 4.340 0.002 0.000 0.280 46 L C -0.421 176.440 176.870 -0.014 0.000 1.006 46 L CA -0.476 54.359 54.840 -0.009 0.000 0.836 46 L CB 1.392 43.444 42.059 -0.012 0.000 1.221 46 L HN -0.285 nan 8.230 nan 0.000 0.418 47 K N 6.090 126.475 120.400 -0.024 0.000 2.316 47 K HA 0.379 4.701 4.320 0.002 0.000 0.289 47 K C -0.653 175.912 176.600 -0.059 0.000 1.070 47 K CA -0.342 55.927 56.287 -0.030 0.000 0.928 47 K CB 0.691 33.167 32.500 -0.039 0.000 1.039 47 K HN 0.602 nan 8.250 nan 0.000 0.480 48 I N 4.289 124.817 120.570 -0.070 0.000 2.331 48 I HA 0.097 4.269 4.170 0.002 0.000 0.292 48 I C 0.388 176.357 176.117 -0.247 0.000 0.998 48 I CA -0.431 60.735 61.300 -0.223 0.000 1.267 48 I CB 1.246 39.014 38.000 -0.387 0.000 1.386 48 I HN 0.327 nan 8.210 nan 0.000 0.476 49 E N 6.764 126.816 120.200 -0.247 0.000 2.109 49 E HA 0.252 4.604 4.350 0.002 0.000 0.278 49 E C -1.372 175.119 176.600 -0.182 0.000 0.954 49 E CA -0.553 55.773 56.400 -0.123 0.000 0.779 49 E CB 1.231 30.890 29.700 -0.068 0.000 1.093 49 E HN 0.332 nan 8.360 nan 0.000 0.401 50 Y N 3.089 123.389 120.300 0.000 0.000 2.316 50 Y HA 0.138 4.690 4.550 0.002 0.000 0.331 50 Y C -1.041 174.879 175.900 0.033 0.000 1.083 50 Y CA -2.141 55.970 58.100 0.019 0.000 1.206 50 Y CB 0.549 39.011 38.460 0.003 0.000 1.195 50 Y HN 0.391 nan 8.280 nan 0.000 0.497 51 P HA -0.079 nan 4.420 nan 0.000 0.241 51 P C 1.117 178.497 177.300 0.134 0.000 1.191 51 P CA 0.998 64.219 63.100 0.202 0.000 0.771 51 P CB 0.260 32.157 31.700 0.330 0.000 0.929 52 S N 0.034 115.737 115.700 0.004 0.000 2.402 52 S HA -0.175 4.296 4.470 0.002 0.000 0.229 52 S C 2.039 176.606 174.600 -0.056 0.000 1.021 52 S CA 1.085 59.165 58.200 -0.199 0.000 0.974 52 S CB -1.474 61.571 63.200 -0.258 0.000 0.800 52 S HN 0.012 nan 8.310 nan 0.000 0.484 53 N N 2.035 120.753 118.700 0.031 0.000 2.091 53 N HA -0.129 4.613 4.740 0.002 0.000 0.193 53 N C 1.520 177.062 175.510 0.053 0.000 1.021 53 N CA 1.797 54.880 53.050 0.055 0.000 0.862 53 N CB -0.994 37.541 38.487 0.080 0.000 1.018 53 N HN 0.339 nan 8.380 nan 0.000 0.429 54 V N 0.674 120.627 119.914 0.065 0.000 2.407 54 V HA -0.207 3.915 4.120 0.002 0.000 0.248 54 V C 2.470 178.606 176.094 0.069 0.000 1.055 54 V CA 1.554 63.900 62.300 0.078 0.000 1.049 54 V CB -0.506 31.382 31.823 0.108 0.000 0.662 54 V HN 0.392 nan 8.190 nan 0.000 0.455 55 Q N -0.196 119.629 119.800 0.041 0.000 2.046 55 Q HA -0.086 4.256 4.340 0.002 0.000 0.200 55 Q C 2.485 178.490 176.000 0.009 0.000 0.975 55 Q CA 1.933 57.747 55.803 0.019 0.000 0.836 55 Q CB -0.936 27.761 28.738 -0.067 0.000 0.896 55 Q HN 0.619 nan 8.270 nan 0.000 0.428 56 A N 1.829 124.644 122.820 -0.008 0.000 1.917 56 A HA -0.229 4.093 4.320 0.002 0.000 0.219 56 A C 1.997 179.614 177.584 0.055 0.000 1.182 56 A CA 1.798 53.837 52.037 0.003 0.000 0.633 56 A CB -0.437 18.562 19.000 -0.002 0.000 0.819 56 A HN 0.311 nan 8.150 nan 0.000 0.448 57 K N -0.419 120.025 120.400 0.072 0.000 2.280 57 K HA -0.110 4.212 4.320 0.002 0.000 0.202 57 K C 1.945 178.625 176.600 0.135 0.000 1.047 57 K CA 1.118 57.476 56.287 0.118 0.000 0.942 57 K CB -0.114 32.449 32.500 0.104 0.000 0.739 57 K HN 0.445 nan 8.250 nan 0.000 0.457 58 K N 1.246 121.700 120.400 0.090 0.000 2.007 58 K HA -0.010 4.311 4.320 0.002 0.000 0.206 58 K C 2.216 178.858 176.600 0.069 0.000 1.047 58 K CA 0.585 56.915 56.287 0.072 0.000 0.937 58 K CB -0.091 32.443 32.500 0.055 0.000 0.718 58 K HN 0.075 nan 8.250 nan 0.000 0.438 59 L N 0.322 121.579 121.223 0.056 0.000 1.956 59 L HA -0.295 4.047 4.340 0.002 0.000 0.216 59 L C 2.375 179.312 176.870 0.112 0.000 1.073 59 L CA 1.878 56.739 54.840 0.035 0.000 0.762 59 L CB -0.691 41.363 42.059 -0.008 0.000 0.889 59 L HN 0.570 nan 8.230 nan 0.000 0.433 60 W N 0.667 121.921 121.300 -0.078 0.000 2.280 60 W HA -0.324 4.337 4.660 0.002 0.000 0.332 60 W C 2.035 178.526 176.519 -0.046 0.000 1.300 60 W CA 1.607 58.904 57.345 -0.080 0.000 1.274 60 W CB -0.506 28.894 29.460 -0.101 0.000 1.141 60 W HN 0.324 nan 8.180 nan 0.000 0.474 61 G N 1.054 109.896 108.800 0.069 0.000 2.514 61 G HA2 -0.385 3.576 3.960 0.002 0.000 0.217 61 G HA3 -0.385 3.576 3.960 0.002 0.000 0.217 61 G C 1.335 176.179 174.900 -0.093 0.000 1.198 61 G CA 1.810 46.867 45.100 -0.072 0.000 0.780 61 G HN 0.513 nan 8.290 nan 0.000 0.565 62 I N -0.451 120.102 120.570 -0.027 0.000 2.394 62 I HA 0.018 4.189 4.170 0.002 0.000 0.251 62 I C 2.407 178.513 176.117 -0.019 0.000 1.136 62 I CA 1.146 62.439 61.300 -0.012 0.000 1.425 62 I CB -0.079 37.932 38.000 0.019 0.000 1.079 62 I HN 0.152 nan 8.210 nan 0.000 0.425 63 L N 0.449 121.648 121.223 -0.040 0.000 2.141 63 L HA -0.067 4.275 4.340 0.002 0.000 0.209 63 L C 2.362 179.165 176.870 -0.111 0.000 1.094 63 L CA 1.143 55.962 54.840 -0.035 0.000 0.763 63 L CB -0.599 41.449 42.059 -0.017 0.000 0.908 63 L HN 0.327 nan 8.230 nan 0.000 0.437 64 E N -0.408 119.626 120.200 -0.276 0.000 2.482 64 E HA -0.109 4.242 4.350 0.002 0.000 0.196 64 E C 2.028 178.552 176.600 -0.128 0.000 1.047 64 E CA 0.236 56.445 56.400 -0.320 0.000 0.869 64 E CB 0.300 29.583 29.700 -0.694 0.000 0.836 64 E HN 0.399 nan 8.360 nan 0.000 0.520 65 R N 0.290 120.744 120.500 -0.078 0.000 2.090 65 R HA 0.020 4.361 4.340 0.002 0.000 0.219 65 R C 2.018 178.330 176.300 0.020 0.000 1.100 65 R CA 0.426 56.508 56.100 -0.030 0.000 0.991 65 R CB 0.163 30.449 30.300 -0.024 0.000 0.893 65 R HN 0.024 nan 8.270 nan 0.000 0.443 66 N N 0.626 119.357 118.700 0.052 0.000 2.018 66 N HA -0.223 4.519 4.740 0.002 0.000 0.196 66 N C 1.497 177.086 175.510 0.132 0.000 1.043 66 N CA 1.328 54.436 53.050 0.097 0.000 0.856 66 N CB -0.491 38.078 38.487 0.137 0.000 1.042 66 N HN 0.047 nan 8.380 nan 0.000 0.423 67 F N 2.365 122.294 119.950 -0.036 0.000 2.043 67 F HA -0.177 4.351 4.527 0.002 0.000 0.297 67 F C 2.185 177.954 175.800 -0.051 0.000 1.121 67 F CA 1.542 59.514 58.000 -0.047 0.000 1.199 67 F CB -0.318 38.639 39.000 -0.072 0.000 0.968 67 F HN -0.032 nan 8.300 nan 0.000 0.478 68 K N -0.259 120.155 120.400 0.023 0.000 2.063 68 K HA -0.180 4.142 4.320 0.002 0.000 0.208 68 K C 1.630 178.174 176.600 -0.093 0.000 1.048 68 K CA 1.521 57.762 56.287 -0.078 0.000 0.928 68 K CB -0.431 32.055 32.500 -0.024 0.000 0.713 68 K HN 0.358 nan 8.250 nan 0.000 0.442 69 N N 0.974 119.649 118.700 -0.042 0.000 2.412 69 N HA -0.034 4.707 4.740 0.002 0.000 0.184 69 N C -0.412 175.070 175.510 -0.047 0.000 1.101 69 N CA 0.291 53.318 53.050 -0.037 0.000 0.881 69 N CB 0.305 38.789 38.487 -0.006 0.000 0.969 69 N HN 0.048 nan 8.380 nan 0.000 0.459 70 K N 0.878 121.238 120.400 -0.066 0.000 3.393 70 K HA -0.183 4.139 4.320 0.002 0.000 0.272 70 K C -0.704 175.896 176.600 0.000 0.000 1.004 70 K CA 0.656 56.904 56.287 -0.066 0.000 0.764 70 K CB -0.958 31.469 32.500 -0.122 0.000 1.373 70 K HN 0.382 nan 8.250 nan 0.000 0.458 71 E N -1.037 119.191 120.200 0.047 0.000 2.445 71 E HA 0.818 5.170 4.350 0.002 0.000 0.273 71 E C -1.059 175.611 176.600 0.118 0.000 0.961 71 E CA -0.694 55.746 56.400 0.067 0.000 0.807 71 E CB 1.979 31.719 29.700 0.067 0.000 1.362 71 E HN 0.250 nan 8.360 nan 0.000 0.453 72 A N 0.279 123.183 122.820 0.139 0.000 2.485 72 A HA 0.832 5.154 4.320 0.002 0.000 0.292 72 A C -1.304 176.468 177.584 0.314 0.000 1.147 72 A CA -0.628 51.532 52.037 0.203 0.000 0.750 72 A CB 1.842 20.927 19.000 0.141 0.000 1.331 72 A HN 0.388 nan 8.150 nan 0.000 0.419 73 S N -0.197 115.740 115.700 0.394 0.000 2.538 73 S HA 0.805 5.277 4.470 0.002 0.000 0.288 73 S C -0.750 174.157 174.600 0.512 0.000 1.108 73 S CA -0.476 57.972 58.200 0.413 0.000 0.971 73 S CB 0.857 64.244 63.200 0.312 0.000 1.041 73 S HN 0.741 nan 8.310 nan 0.000 0.483 74 F N -0.329 119.672 119.950 0.085 0.000 2.679 74 F HA 0.970 5.498 4.527 0.002 0.000 0.341 74 F C 0.302 176.161 175.800 0.099 0.000 1.095 74 F CA -1.063 56.929 58.000 -0.014 0.000 1.004 74 F CB 1.383 40.352 39.000 -0.052 0.000 1.388 74 F HN 0.605 nan 8.300 nan 0.000 0.505 75 T N -1.665 113.008 114.554 0.199 0.000 2.663 75 T HA 0.447 4.798 4.350 0.002 0.000 0.297 75 T C -1.821 173.101 174.700 0.370 0.000 1.505 75 T CA -0.909 61.323 62.100 0.220 0.000 1.024 75 T CB 1.453 70.459 68.868 0.229 0.000 1.865 75 T HN 1.130 nan 8.240 nan 0.000 0.453 76 Y N -1.816 118.592 120.300 0.180 0.000 2.779 76 Y HA 0.674 5.225 4.550 0.003 0.000 0.340 76 Y C -0.280 175.773 175.900 0.255 0.000 1.252 76 Y CA -1.380 56.839 58.100 0.199 0.000 1.072 76 Y CB 0.409 38.947 38.460 0.129 0.000 1.343 76 Y HN 0.965 nan 8.280 nan 0.000 0.450 77 G N 0.899 109.933 108.800 0.391 0.000 2.367 77 G HA2 0.328 4.289 3.960 0.002 0.000 0.280 77 G HA3 0.328 4.289 3.960 0.002 0.000 0.280 77 G C -0.537 174.383 174.900 0.034 0.000 1.175 77 G CA -0.132 45.095 45.100 0.213 0.000 1.001 77 G HN 0.921 nan 8.290 nan 0.000 0.437 78 C N 4.702 123.944 119.300 -0.097 0.000 2.514 78 C HA 0.365 4.826 4.460 0.002 0.000 0.392 78 C C 1.720 176.687 174.990 -0.040 0.000 1.294 78 C CA -0.702 58.245 59.018 -0.118 0.000 1.957 78 C CB -0.512 27.143 27.740 -0.142 0.000 2.541 78 C HN 0.759 nan 8.230 nan 0.000 0.569 79 L N 3.043 124.265 121.223 -0.002 0.000 2.416 79 L HA 0.266 4.608 4.340 0.002 0.000 0.216 79 L C 0.462 177.310 176.870 -0.037 0.000 1.098 79 L CA 0.898 55.746 54.840 0.014 0.000 0.840 79 L CB -0.091 42.003 42.059 0.059 0.000 0.981 79 L HN 0.855 nan 8.230 nan 0.000 0.462 80 D N -2.700 117.651 120.400 -0.081 0.000 2.692 80 D HA 0.169 4.810 4.640 0.002 0.000 0.290 80 D C -2.444 173.753 176.300 -0.172 0.000 1.281 80 D CA -1.185 52.718 54.000 -0.163 0.000 0.804 80 D CB 1.131 41.913 40.800 -0.031 0.000 1.331 80 D HN -0.386 nan 8.370 nan 0.000 0.432 81 P HA -0.022 nan 4.420 nan 0.000 0.216 81 P C 1.060 178.387 177.300 0.044 0.000 1.153 81 P CA 1.881 64.934 63.100 -0.079 0.000 0.848 81 P CB 0.023 31.709 31.700 -0.024 0.000 0.787 82 T N -0.645 113.963 114.554 0.091 0.000 2.699 82 T HA -0.219 4.132 4.350 0.002 0.000 0.268 82 T C 1.803 176.541 174.700 0.062 0.000 1.036 82 T CA 1.427 63.597 62.100 0.117 0.000 1.147 82 T CB -0.741 68.143 68.868 0.027 0.000 0.862 82 T HN 0.096 nan 8.240 nan 0.000 0.446 83 M N 0.625 120.244 119.600 0.031 0.000 2.064 83 M HA -0.060 4.421 4.480 0.002 0.000 0.260 83 M C 2.409 178.724 176.300 0.025 0.000 1.073 83 M CA 1.378 56.697 55.300 0.032 0.000 1.124 83 M CB -0.491 32.124 32.600 0.025 0.000 1.326 83 M HN 0.071 nan 8.290 nan 0.000 0.410 84 V N 0.312 120.224 119.914 -0.003 0.000 2.636 84 V HA -0.325 3.797 4.120 0.002 0.000 0.258 84 V C 2.132 178.266 176.094 0.067 0.000 1.092 84 V CA 2.301 64.607 62.300 0.009 0.000 1.110 84 V CB -0.648 31.181 31.823 0.011 0.000 0.685 84 V HN 0.652 nan 8.190 nan 0.000 0.481 85 T N -1.206 113.402 114.554 0.089 0.000 2.732 85 T HA -0.127 4.225 4.350 0.002 0.000 0.261 85 T C 1.843 176.631 174.700 0.146 0.000 1.040 85 T CA 1.342 63.540 62.100 0.163 0.000 1.145 85 T CB -0.086 68.901 68.868 0.198 0.000 0.866 85 T HN 0.477 nan 8.240 nan 0.000 0.427 86 Q N 0.579 120.445 119.800 0.111 0.000 2.137 86 Q HA 0.163 4.505 4.340 0.002 0.000 0.198 86 Q C 2.333 178.402 176.000 0.115 0.000 0.960 86 Q CA 0.836 56.706 55.803 0.112 0.000 0.847 86 Q CB -0.515 28.314 28.738 0.152 0.000 0.915 86 Q HN 0.547 nan 8.270 nan 0.000 0.448 87 M N 0.427 120.101 119.600 0.123 0.000 2.144 87 M HA -0.196 4.286 4.480 0.002 0.000 0.260 87 M C 2.180 178.502 176.300 0.037 0.000 1.067 87 M CA 1.759 57.134 55.300 0.125 0.000 1.095 87 M CB -0.521 32.083 32.600 0.006 0.000 1.365 87 M HN 0.190 nan 8.290 nan 0.000 0.406 88 A N 0.435 123.227 122.820 -0.047 0.000 1.972 88 A HA -0.183 4.138 4.320 0.002 0.000 0.219 88 A C 2.038 179.453 177.584 -0.283 0.000 1.169 88 A CA 1.733 53.685 52.037 -0.142 0.000 0.635 88 A CB -0.500 18.396 19.000 -0.173 0.000 0.810 88 A HN 0.457 nan 8.150 nan 0.000 0.446 89 K N -1.546 118.581 120.400 -0.455 0.000 2.103 89 K HA -0.171 4.150 4.320 0.002 0.000 0.207 89 K C 1.492 177.640 176.600 -0.752 0.000 1.048 89 K CA 2.099 57.919 56.287 -0.779 0.000 0.930 89 K CB -0.300 31.403 32.500 -1.329 0.000 0.716 89 K HN 0.786 nan 8.250 nan 0.000 0.444 90 Y N -0.662 119.609 120.300 -0.050 0.000 2.594 90 Y HA 0.185 4.737 4.550 0.003 0.000 0.283 90 Y C 0.522 176.369 175.900 -0.088 0.000 1.140 90 Y CA -0.853 57.216 58.100 -0.052 0.000 1.261 90 Y CB 0.113 38.557 38.460 -0.026 0.000 1.358 90 Y HN -0.206 nan 8.280 nan 0.000 0.513 91 L N 2.182 123.440 121.223 0.059 0.000 2.379 91 L HA 0.178 4.520 4.340 0.002 0.000 0.269 91 L C 0.607 177.451 176.870 -0.044 0.000 1.084 91 L CA -0.436 54.370 54.840 -0.057 0.000 0.802 91 L CB 0.583 42.617 42.059 -0.042 0.000 1.175 91 L HN 0.366 nan 8.230 nan 0.000 0.448 92 D N -1.509 118.865 120.400 -0.044 0.000 2.363 92 D HA 0.044 4.685 4.640 0.002 0.000 0.214 92 D C 0.280 176.612 176.300 0.054 0.000 1.093 92 D CA 0.045 54.047 54.000 0.004 0.000 0.837 92 D CB 0.314 41.117 40.800 0.005 0.000 0.948 92 D HN 0.589 nan 8.370 nan 0.000 0.507 93 T N -3.095 111.517 114.554 0.097 0.000 2.787 93 T HA 0.677 5.029 4.350 0.002 0.000 0.297 93 T C -0.821 173.972 174.700 0.154 0.000 1.221 93 T CA -0.850 61.339 62.100 0.148 0.000 1.006 93 T CB 2.025 71.068 68.868 0.292 0.000 1.328 93 T HN -0.109 nan 8.240 nan 0.000 0.509 94 V N 1.094 121.107 119.914 0.164 0.000 2.760 94 V HA 0.640 4.761 4.120 0.002 0.000 0.309 94 V C -1.602 174.631 176.094 0.232 0.000 1.077 94 V CA -1.001 61.376 62.300 0.128 0.000 0.910 94 V CB 1.670 33.529 31.823 0.059 0.000 1.008 94 V HN 0.988 nan 8.190 nan 0.000 0.424 95 Y N 3.475 123.830 120.300 0.092 0.000 2.429 95 Y HA 0.804 5.356 4.550 0.002 0.000 0.342 95 Y C -0.723 175.210 175.900 0.056 0.000 1.004 95 Y CA -1.140 57.032 58.100 0.120 0.000 1.075 95 Y CB 2.182 40.702 38.460 0.101 0.000 1.214 95 Y HN 0.415 nan 8.280 nan 0.000 0.455 96 V N 5.310 124.741 119.914 -0.805 0.000 2.376 96 V HA 0.348 4.469 4.120 0.002 0.000 0.287 96 V C -0.398 175.170 176.094 -0.878 0.000 1.015 96 V CA -0.780 61.167 62.300 -0.589 0.000 0.834 96 V CB 1.195 32.875 31.823 -0.238 0.000 1.001 96 V HN 0.812 nan 8.190 nan 0.000 0.428 97 S N 3.679 119.092 115.700 -0.478 0.000 2.525 97 S HA 0.492 4.964 4.470 0.002 0.000 0.278 97 S C 1.358 176.041 174.600 0.138 0.000 1.234 97 S CA 0.206 58.366 58.200 -0.067 0.000 1.058 97 S CB 1.607 64.956 63.200 0.248 0.000 0.983 97 S HN 0.959 nan 8.310 nan 0.000 0.495 98 G N 2.812 111.775 108.800 0.272 0.000 2.484 98 G HA2 -0.095 3.867 3.960 0.002 0.000 0.218 98 G HA3 -0.095 3.867 3.960 0.002 0.000 0.218 98 G C 0.948 176.077 174.900 0.381 0.000 1.130 98 G CA 0.064 45.366 45.100 0.336 0.000 0.784 98 G HN 0.878 nan 8.290 nan 0.000 0.543 99 W N 0.838 122.274 121.300 0.227 0.000 2.407 99 W HA -0.010 4.651 4.660 0.002 0.000 0.305 99 W C 2.793 179.400 176.519 0.145 0.000 1.196 99 W CA 1.404 58.865 57.345 0.194 0.000 1.311 99 W CB 0.134 29.709 29.460 0.191 0.000 1.135 99 W HN 0.208 nan 8.180 nan 0.000 0.514 100 Q N -0.095 120.076 119.800 0.619 0.000 1.993 100 Q HA -0.223 4.118 4.340 0.002 0.000 0.202 100 Q C 2.199 178.307 176.000 0.181 0.000 0.984 100 Q CA 2.524 58.595 55.803 0.447 0.000 0.837 100 Q CB -0.702 28.221 28.738 0.308 0.000 0.902 100 Q HN 0.171 nan 8.270 nan 0.000 0.423 101 S N 0.463 116.225 115.700 0.103 0.000 2.462 101 S HA -0.165 4.307 4.470 0.002 0.000 0.243 101 S C 1.895 176.448 174.600 -0.078 0.000 1.003 101 S CA 1.088 59.268 58.200 -0.032 0.000 0.970 101 S CB -0.241 62.881 63.200 -0.131 0.000 0.762 101 S HN 0.243 nan 8.310 nan 0.000 0.510 102 S N 0.757 116.475 115.700 0.030 0.000 2.406 102 S HA 0.064 4.536 4.470 0.002 0.000 0.228 102 S C 1.830 176.392 174.600 -0.064 0.000 1.020 102 S CA 0.760 59.008 58.200 0.080 0.000 0.965 102 S CB -0.193 63.055 63.200 0.079 0.000 0.798 102 S HN 0.447 nan 8.310 nan 0.000 0.488 103 S N -0.004 115.617 115.700 -0.131 0.000 2.575 103 S HA 0.121 4.592 4.470 0.002 0.000 0.215 103 S C 1.119 175.711 174.600 -0.015 0.000 0.966 103 S CA 0.864 58.991 58.200 -0.122 0.000 0.911 103 S CB 0.336 63.393 63.200 -0.238 0.000 0.780 103 S HN 0.829 nan 8.310 nan 0.000 0.514 104 T N -3.659 110.896 114.554 0.002 0.000 3.328 104 T HA 0.487 4.838 4.350 0.002 0.000 0.297 104 T C 0.309 175.011 174.700 0.003 0.000 0.882 104 T CA 0.333 62.446 62.100 0.021 0.000 0.906 104 T CB 0.362 69.264 68.868 0.057 0.000 1.210 104 T HN 0.114 nan 8.240 nan 0.000 0.631 105 A N 1.354 124.151 122.820 -0.038 0.000 2.573 105 A HA 0.630 4.952 4.320 0.002 0.000 0.269 105 A C 0.311 177.815 177.584 -0.133 0.000 0.901 105 A CA -0.435 51.563 52.037 -0.065 0.000 1.066 105 A CB 0.060 19.029 19.000 -0.050 0.000 1.221 105 A HN 0.429 nan 8.150 nan 0.000 0.483 106 S N 1.328 116.958 115.700 -0.117 0.000 2.465 106 S HA 0.216 4.688 4.470 0.002 0.000 0.280 106 S C 1.438 175.985 174.600 -0.088 0.000 1.232 106 S CA 0.206 58.332 58.200 -0.124 0.000 1.066 106 S CB 0.959 64.140 63.200 -0.033 0.000 0.929 106 S HN 0.900 nan 8.310 nan 0.000 0.494 107 S N 2.135 117.769 115.700 -0.109 0.000 2.461 107 S HA -0.215 4.256 4.470 0.002 0.000 0.246 107 S C 1.612 176.182 174.600 -0.049 0.000 1.007 107 S CA 1.502 59.653 58.200 -0.081 0.000 0.976 107 S CB -1.016 62.131 63.200 -0.088 0.000 0.763 107 S HN 0.952 nan 8.310 nan 0.000 0.508 108 T N -3.098 111.439 114.554 -0.029 0.000 3.069 108 T HA 0.236 4.587 4.350 0.002 0.000 0.252 108 T C 0.209 174.901 174.700 -0.013 0.000 1.053 108 T CA 0.365 62.456 62.100 -0.014 0.000 0.964 108 T CB -0.158 68.711 68.868 0.002 0.000 1.005 108 T HN 0.177 nan 8.240 nan 0.000 0.532 109 D N 0.742 121.130 120.400 -0.019 0.000 3.077 109 D HA -0.130 4.511 4.640 0.002 0.000 0.212 109 D C -0.098 176.199 176.300 -0.005 0.000 1.125 109 D CA 1.482 55.473 54.000 -0.016 0.000 0.970 109 D CB -1.194 39.597 40.800 -0.016 0.000 1.110 109 D HN 0.765 nan 8.370 nan 0.000 0.419 110 E N 1.148 121.350 120.200 0.003 0.000 2.092 110 E HA 0.453 4.805 4.350 0.002 0.000 0.271 110 E C -2.494 174.115 176.600 0.014 0.000 0.919 110 E CA -1.649 54.756 56.400 0.009 0.000 0.760 110 E CB 1.277 30.985 29.700 0.012 0.000 1.106 110 E HN -0.074 nan 8.360 nan 0.000 0.408 111 P HA 0.266 nan 4.420 nan 0.000 0.276 111 P C -0.917 176.376 177.300 -0.012 0.000 1.261 111 P CA -0.495 62.602 63.100 -0.005 0.000 0.800 111 P CB 1.226 32.916 31.700 -0.016 0.000 1.066 112 S N -0.965 114.711 115.700 -0.040 0.000 2.595 112 S HA 0.576 5.047 4.470 0.002 0.000 0.270 112 S C -3.206 171.306 174.600 -0.145 0.000 1.145 112 S CA -1.111 57.052 58.200 -0.062 0.000 0.825 112 S CB 1.063 64.247 63.200 -0.028 0.000 1.107 112 S HN 0.332 nan 8.310 nan 0.000 0.461 113 P HA 0.243 nan 4.420 nan 0.000 0.274 113 P C -0.724 176.436 177.300 -0.234 0.000 1.256 113 P CA -0.100 62.872 63.100 -0.214 0.000 0.795 113 P CB 0.118 31.763 31.700 -0.092 0.000 1.038 114 D N 0.924 121.131 120.400 -0.323 0.000 2.422 114 D HA 0.085 4.726 4.640 0.002 0.000 0.283 114 D C -0.817 175.434 176.300 -0.082 0.000 1.428 114 D CA 0.837 54.721 54.000 -0.192 0.000 1.117 114 D CB -0.864 39.908 40.800 -0.047 0.000 1.120 114 D HN 0.032 nan 8.370 nan 0.000 0.543 115 L N 1.677 122.822 121.223 -0.130 0.000 2.466 115 L HA 0.454 4.796 4.340 0.002 0.000 0.258 115 L C 0.230 176.883 176.870 -0.362 0.000 0.973 115 L CA -1.248 53.490 54.840 -0.170 0.000 0.826 115 L CB 1.400 43.377 42.059 -0.137 0.000 1.372 115 L HN 0.221 nan 8.230 nan 0.000 0.409 116 A N 0.675 123.244 122.820 -0.418 0.000 3.202 116 A HA 0.376 4.697 4.320 0.002 0.000 0.258 116 A C 0.282 177.575 177.584 -0.485 0.000 1.572 116 A CA -0.245 51.364 52.037 -0.713 0.000 1.241 116 A CB -1.063 17.553 19.000 -0.641 0.000 1.127 116 A HN 0.687 nan 8.150 nan 0.000 0.648 117 D N -1.031 119.130 120.400 -0.400 0.000 2.340 117 D HA 0.085 4.727 4.640 0.002 0.000 0.217 117 D C 0.191 176.463 176.300 -0.045 0.000 1.081 117 D CA -0.156 53.749 54.000 -0.158 0.000 0.842 117 D CB -0.575 40.169 40.800 -0.094 0.000 0.934 117 D HN 0.557 nan 8.370 nan 0.000 0.511 118 Y N -0.871 119.472 120.300 0.073 0.000 2.374 118 Y HA 0.723 5.275 4.550 0.002 0.000 0.322 118 Y C -2.617 173.304 175.900 0.034 0.000 1.275 118 Y CA -4.187 53.935 58.100 0.036 0.000 1.307 118 Y CB -0.816 37.653 38.460 0.015 0.000 1.282 118 Y HN -0.343 nan 8.280 nan 0.000 0.509 119 P HA 0.124 nan 4.420 nan 0.000 0.271 119 P C 0.891 178.191 177.300 -0.001 0.000 1.216 119 P CA -0.155 63.004 63.100 0.100 0.000 0.776 119 P CB 0.688 32.401 31.700 0.023 0.000 0.881 120 M N 2.146 121.661 119.600 -0.142 0.000 2.190 120 M HA -0.326 4.155 4.480 0.002 0.000 0.252 120 M C 1.581 177.671 176.300 -0.349 0.000 1.076 120 M CA 2.665 57.740 55.300 -0.376 0.000 1.079 120 M CB -0.969 31.507 32.600 -0.206 0.000 1.303 120 M HN 0.538 nan 8.290 nan 0.000 0.412 121 N N -1.702 116.851 118.700 -0.246 0.000 2.453 121 N HA -0.104 4.638 4.740 0.002 0.000 0.183 121 N C 1.262 176.606 175.510 -0.276 0.000 1.041 121 N CA 1.261 54.151 53.050 -0.266 0.000 0.900 121 N CB -0.410 37.968 38.487 -0.183 0.000 0.961 121 N HN 0.229 nan 8.380 nan 0.000 0.443 122 T N 1.242 115.636 114.554 -0.266 0.000 2.594 122 T HA -0.189 4.162 4.350 0.002 0.000 0.266 122 T C 1.983 176.495 174.700 -0.314 0.000 1.070 122 T CA 2.127 64.029 62.100 -0.331 0.000 1.166 122 T CB -0.359 68.153 68.868 -0.594 0.000 0.862 122 T HN 0.161 nan 8.240 nan 0.000 0.436 123 V N 1.772 121.500 119.914 -0.309 0.000 2.407 123 V HA -0.041 4.081 4.120 0.002 0.000 0.245 123 V C -0.593 175.352 176.094 -0.249 0.000 1.041 123 V CA 1.250 63.435 62.300 -0.192 0.000 1.040 123 V CB -1.604 30.228 31.823 0.014 0.000 0.671 123 V HN 0.352 nan 8.190 nan 0.000 0.455 124 P HA -0.134 nan 4.420 nan 0.000 0.216 124 P C 1.302 178.459 177.300 -0.239 0.000 1.153 124 P CA 1.514 64.232 63.100 -0.637 0.000 0.858 124 P CB -0.115 31.157 31.700 -0.713 0.000 0.789 125 N N -0.924 117.654 118.700 -0.202 0.000 2.244 125 N HA -0.141 4.600 4.740 0.002 0.000 0.183 125 N C 1.602 177.099 175.510 -0.021 0.000 1.016 125 N CA 0.996 53.985 53.050 -0.102 0.000 0.866 125 N CB -0.592 37.821 38.487 -0.122 0.000 0.980 125 N HN -0.024 nan 8.380 nan 0.000 0.430 126 K N 1.109 121.490 120.400 -0.032 0.000 2.097 126 K HA 0.038 4.360 4.320 0.002 0.000 0.205 126 K C 1.656 178.306 176.600 0.084 0.000 1.050 126 K CA 0.629 56.945 56.287 0.048 0.000 0.938 126 K CB -0.492 32.004 32.500 -0.006 0.000 0.718 126 K HN -0.003 nan 8.250 nan 0.000 0.442 127 V N 0.941 120.886 119.914 0.053 0.000 2.358 127 V HA -0.200 3.921 4.120 0.002 0.000 0.246 127 V C 2.189 178.378 176.094 0.158 0.000 1.047 127 V CA 2.034 64.386 62.300 0.087 0.000 1.035 127 V CB -0.820 31.051 31.823 0.080 0.000 0.658 127 V HN 0.366 nan 8.190 nan 0.000 0.452 128 N N -0.223 118.562 118.700 0.141 0.000 2.084 128 N HA -0.238 4.504 4.740 0.002 0.000 0.190 128 N C 1.960 177.630 175.510 0.267 0.000 1.030 128 N CA 1.530 54.721 53.050 0.234 0.000 0.849 128 N CB -0.342 38.232 38.487 0.146 0.000 1.012 128 N HN 0.577 nan 8.380 nan 0.000 0.423 129 H N 0.547 119.659 119.070 0.070 0.000 2.297 129 H HA -0.155 4.402 4.556 0.002 0.000 0.289 129 H C 1.809 177.180 175.328 0.072 0.000 1.105 129 H CA 2.085 58.159 56.048 0.044 0.000 1.219 129 H CB -0.637 29.133 29.762 0.013 0.000 1.351 129 H HN 0.281 nan 8.280 nan 0.000 0.481 130 L N -1.377 119.929 121.223 0.137 0.000 2.131 130 L HA -0.098 4.244 4.340 0.002 0.000 0.206 130 L C 2.810 179.809 176.870 0.215 0.000 1.087 130 L CA 0.830 55.715 54.840 0.076 0.000 0.767 130 L CB -0.697 41.377 42.059 0.025 0.000 0.917 130 L HN 0.383 nan 8.230 nan 0.000 0.441 131 W N 1.163 122.491 121.300 0.046 0.000 2.335 131 W HA -0.263 4.399 4.660 0.002 0.000 0.311 131 W C 2.358 178.913 176.519 0.060 0.000 1.213 131 W CA 1.056 58.433 57.345 0.053 0.000 1.274 131 W CB -0.020 29.472 29.460 0.054 0.000 1.148 131 W HN 0.122 nan 8.180 nan 0.000 0.498 132 M N 1.267 120.856 119.600 -0.019 0.000 2.080 132 M HA -0.184 4.297 4.480 0.002 0.000 0.260 132 M C 2.475 178.704 176.300 -0.119 0.000 1.068 132 M CA 2.125 57.314 55.300 -0.186 0.000 1.109 132 M CB -2.091 30.485 32.600 -0.039 0.000 1.342 132 M HN 0.165 nan 8.290 nan 0.000 0.405 133 A N -0.556 122.261 122.820 -0.004 0.000 2.015 133 A HA -0.171 4.150 4.320 0.002 0.000 0.219 133 A C 2.101 179.750 177.584 0.108 0.000 1.163 133 A CA 1.215 53.290 52.037 0.063 0.000 0.646 133 A CB -0.530 18.515 19.000 0.074 0.000 0.806 133 A HN 0.630 nan 8.150 nan 0.000 0.448 134 Q N -0.329 119.492 119.800 0.036 0.000 1.990 134 Q HA -0.132 4.210 4.340 0.002 0.000 0.200 134 Q C 2.050 178.002 176.000 -0.081 0.000 0.980 134 Q CA 1.576 57.411 55.803 0.053 0.000 0.832 134 Q CB -0.438 28.387 28.738 0.146 0.000 0.897 134 Q HN 0.673 nan 8.270 nan 0.000 0.427 135 L N -0.034 121.021 121.223 -0.280 0.000 2.081 135 L HA -0.222 4.120 4.340 0.002 0.000 0.212 135 L C 2.339 179.049 176.870 -0.266 0.000 1.080 135 L CA 1.356 55.995 54.840 -0.334 0.000 0.754 135 L CB -0.652 41.090 42.059 -0.528 0.000 0.893 135 L HN 0.163 nan 8.230 nan 0.000 0.433 136 F N 0.370 120.101 119.950 -0.364 0.000 2.113 136 F HA -0.181 4.347 4.527 0.003 0.000 0.297 136 F C 2.372 177.788 175.800 -0.640 0.000 1.103 136 F CA 1.613 59.331 58.000 -0.470 0.000 1.248 136 F CB -0.299 38.432 39.000 -0.448 0.000 0.999 136 F HN 0.061 nan 8.300 nan 0.000 0.475 137 H N -1.176 117.649 119.070 -0.408 0.000 2.556 137 H HA -0.013 4.545 4.556 0.002 0.000 0.268 137 H C 1.369 176.170 175.328 -0.878 0.000 0.996 137 H CA 1.169 56.719 56.048 -0.830 0.000 1.157 137 H CB -0.222 28.887 29.762 -1.088 0.000 1.355 137 H HN 0.384 nan 8.280 nan 0.000 0.597 138 D N -0.130 120.005 120.400 -0.442 0.000 2.301 138 D HA -0.015 4.627 4.640 0.002 0.000 0.206 138 D C 1.998 178.122 176.300 -0.292 0.000 0.979 138 D CA 0.539 54.425 54.000 -0.190 0.000 0.874 138 D CB 0.339 41.090 40.800 -0.082 0.000 0.968 138 D HN 0.128 nan 8.370 nan 0.000 0.510 139 R N 0.141 120.334 120.500 -0.512 0.000 2.062 139 R HA -0.008 4.333 4.340 0.002 0.000 0.226 139 R C 2.270 178.125 176.300 -0.742 0.000 1.125 139 R CA 0.858 56.604 56.100 -0.589 0.000 0.966 139 R CB -0.177 29.642 30.300 -0.802 0.000 0.861 139 R HN 0.108 nan 8.270 nan 0.000 0.433 140 K N 1.535 121.323 120.400 -1.020 0.000 2.001 140 K HA -0.306 4.015 4.320 0.002 0.000 0.214 140 K C 2.081 178.455 176.600 -0.376 0.000 1.050 140 K CA 2.210 57.998 56.287 -0.832 0.000 0.934 140 K CB -0.173 31.783 32.500 -0.907 0.000 0.718 140 K HN 0.119 nan 8.250 nan 0.000 0.443 141 Q N 0.734 120.360 119.800 -0.289 0.000 2.061 141 Q HA -0.229 4.112 4.340 0.002 0.000 0.204 141 Q C 2.262 178.223 176.000 -0.064 0.000 0.984 141 Q CA 2.262 58.012 55.803 -0.089 0.000 0.846 141 Q CB -0.225 28.551 28.738 0.064 0.000 0.902 141 Q HN 0.419 nan 8.270 nan 0.000 0.421 142 R N 0.223 120.670 120.500 -0.089 0.000 2.152 142 R HA -0.151 4.190 4.340 0.002 0.000 0.232 142 R C 2.135 178.417 176.300 -0.030 0.000 1.117 142 R CA 1.578 57.648 56.100 -0.049 0.000 0.981 142 R CB -0.227 30.041 30.300 -0.055 0.000 0.870 142 R HN 0.388 nan 8.270 nan 0.000 0.451 143 E N 1.181 121.361 120.200 -0.033 0.000 2.006 143 E HA -0.261 4.090 4.350 0.002 0.000 0.192 143 E C 1.717 178.329 176.600 0.020 0.000 0.993 143 E CA 1.737 58.162 56.400 0.041 0.000 0.808 143 E CB -0.220 29.586 29.700 0.176 0.000 0.764 143 E HN 0.608 nan 8.360 nan 0.000 0.449 144 E N 0.714 120.918 120.200 0.007 0.000 2.086 144 E HA -0.272 4.080 4.350 0.002 0.000 0.205 144 E C 2.200 178.805 176.600 0.007 0.000 1.027 144 E CA 1.957 58.361 56.400 0.007 0.000 0.830 144 E CB -0.240 29.460 29.700 -0.001 0.000 0.751 144 E HN 0.138 nan 8.360 nan 0.000 0.456 145 R N -0.700 119.801 120.500 0.003 0.000 2.080 145 R HA -0.126 4.215 4.340 0.002 0.000 0.236 145 R C 2.484 178.789 176.300 0.009 0.000 1.137 145 R CA 1.798 57.902 56.100 0.006 0.000 0.943 145 R CB -0.443 29.860 30.300 0.005 0.000 0.846 145 R HN 0.305 nan 8.270 nan 0.000 0.431 146 M N 0.871 120.474 119.600 0.006 0.000 2.267 146 M HA -0.091 4.391 4.480 0.002 0.000 0.263 146 M C 1.133 177.437 176.300 0.006 0.000 1.063 146 M CA 1.519 56.822 55.300 0.006 0.000 1.090 146 M CB -0.771 31.831 32.600 0.004 0.000 1.392 146 M HN 0.115 nan 8.290 nan 0.000 0.422 147 T N -1.819 112.738 114.554 0.007 0.000 3.540 147 T HA 0.445 4.797 4.350 0.002 0.000 0.269 147 T C -0.075 174.630 174.700 0.009 0.000 1.481 147 T CA -0.356 61.746 62.100 0.004 0.000 1.224 147 T CB -0.345 68.524 68.868 0.002 0.000 1.192 147 T HN 0.114 nan 8.240 nan 0.000 0.756 148 T N 3.632 118.194 114.554 0.012 0.000 3.159 148 T HA 0.385 4.736 4.350 0.002 0.000 0.343 148 T C -3.076 171.638 174.700 0.023 0.000 1.364 148 T CA -1.102 61.008 62.100 0.018 0.000 1.102 148 T CB 2.213 71.092 68.868 0.019 0.000 1.263 148 T HN 0.104 nan 8.240 nan 0.000 0.477 149 P HA 0.063 nan 4.420 nan 0.000 0.261 149 P C 0.809 178.133 177.300 0.040 0.000 1.203 149 P CA -0.011 63.106 63.100 0.029 0.000 0.767 149 P CB 0.773 32.492 31.700 0.030 0.000 0.785 150 K N 3.601 124.020 120.400 0.031 0.000 2.163 150 K HA -0.276 4.046 4.320 0.002 0.000 0.210 150 K C 0.778 177.408 176.600 0.049 0.000 1.048 150 K CA 2.243 58.552 56.287 0.036 0.000 0.928 150 K CB -0.387 32.126 32.500 0.021 0.000 0.716 150 K HN 0.198 nan 8.250 nan 0.000 0.459 151 D N -0.147 120.275 120.400 0.036 0.000 2.350 151 D HA -0.074 4.567 4.640 0.002 0.000 0.216 151 D C 1.085 177.429 176.300 0.074 0.000 0.968 151 D CA 0.940 54.953 54.000 0.021 0.000 0.894 151 D CB 0.257 41.059 40.800 0.002 0.000 0.909 151 D HN 0.401 nan 8.370 nan 0.000 0.520 152 Q N -1.656 118.231 119.800 0.146 0.000 2.140 152 Q HA 0.289 4.630 4.340 0.002 0.000 0.227 152 Q C 1.511 177.633 176.000 0.202 0.000 0.798 152 Q CA -0.229 55.725 55.803 0.251 0.000 0.987 152 Q CB 0.823 29.638 28.738 0.129 0.000 1.161 152 Q HN -0.024 nan 8.270 nan 0.000 0.480 153 R N 0.311 120.900 120.500 0.148 0.000 2.075 153 R HA -0.142 4.199 4.340 0.002 0.000 0.232 153 R C 2.052 178.359 176.300 0.011 0.000 1.126 153 R CA 1.604 57.739 56.100 0.059 0.000 0.963 153 R CB -0.235 30.098 30.300 0.055 0.000 0.858 153 R HN 0.478 nan 8.270 nan 0.000 0.435 154 H N 0.691 119.765 119.070 0.007 0.000 2.505 154 H HA -0.247 4.310 4.556 0.002 0.000 0.295 154 H C 1.501 176.834 175.328 0.008 0.000 1.121 154 H CA 2.050 58.102 56.048 0.006 0.000 1.217 154 H CB -0.073 29.693 29.762 0.006 0.000 1.357 154 H HN 0.223 nan 8.280 nan 0.000 0.533 155 K N 1.093 121.007 120.400 -0.810 0.000 2.308 155 K HA 0.150 4.471 4.320 0.002 0.000 0.197 155 K C 0.518 176.978 176.600 -0.234 0.000 1.049 155 K CA 0.335 56.254 56.287 -0.614 0.000 0.991 155 K CB 0.471 32.644 32.500 -0.544 0.000 0.836 155 K HN 0.069 nan 8.250 nan 0.000 0.500 156 V N 2.497 122.324 119.914 -0.144 0.000 3.139 156 V HA 0.121 4.242 4.120 0.002 0.000 0.307 156 V C 0.680 176.746 176.094 -0.047 0.000 1.095 156 V CA -0.192 62.070 62.300 -0.063 0.000 1.160 156 V CB 0.803 32.610 31.823 -0.027 0.000 1.003 156 V HN 0.396 nan 8.190 nan 0.000 0.489 157 A N 2.638 125.446 122.820 -0.019 0.000 2.425 157 A HA 0.243 4.564 4.320 0.002 0.000 0.242 157 A C 0.682 178.258 177.584 -0.012 0.000 1.077 157 A CA -0.010 52.019 52.037 -0.014 0.000 0.781 157 A CB -0.184 18.826 19.000 0.016 0.000 1.020 157 A HN 0.968 nan 8.150 nan 0.000 0.494 158 N N 0.974 119.652 118.700 -0.036 0.000 2.466 158 N HA 0.190 4.931 4.740 0.002 0.000 0.272 158 N C -0.911 174.539 175.510 -0.100 0.000 1.455 158 N CA -0.322 52.704 53.050 -0.041 0.000 0.875 158 N CB 0.531 38.998 38.487 -0.032 0.000 1.372 158 N HN 0.420 nan 8.380 nan 0.000 0.492 159 V N 1.633 121.444 119.914 -0.171 0.000 2.644 159 V HA -0.124 3.997 4.120 0.002 0.000 0.305 159 V C 0.377 176.203 176.094 -0.445 0.000 1.053 159 V CA 0.680 62.744 62.300 -0.393 0.000 1.186 159 V CB 0.663 32.086 31.823 -0.667 0.000 0.895 159 V HN 0.315 nan 8.190 nan 0.000 0.490 160 D N 4.655 124.848 120.400 -0.345 0.000 2.393 160 D HA 0.144 4.785 4.640 0.002 0.000 0.232 160 D C 0.408 176.554 176.300 -0.256 0.000 1.192 160 D CA 0.036 53.914 54.000 -0.203 0.000 0.882 160 D CB 0.373 41.109 40.800 -0.106 0.000 1.038 160 D HN 0.503 nan 8.370 nan 0.000 0.499 161 Y N 2.318 122.614 120.300 -0.007 0.000 2.457 161 Y HA 0.093 4.644 4.550 0.002 0.000 0.292 161 Y C 1.126 177.050 175.900 0.039 0.000 1.125 161 Y CA 0.263 58.368 58.100 0.008 0.000 1.254 161 Y CB 0.162 38.628 38.460 0.010 0.000 1.012 161 Y HN 0.327 nan 8.280 nan 0.000 0.555 162 L N 2.703 124.026 121.223 0.168 0.000 2.391 162 L HA 0.195 4.537 4.340 0.002 0.000 0.249 162 L C -0.353 176.599 176.870 0.138 0.000 1.308 162 L CA -0.188 54.760 54.840 0.180 0.000 1.209 162 L CB -0.422 41.742 42.059 0.176 0.000 1.401 162 L HN -0.039 nan 8.230 nan 0.000 0.416 163 R N 1.957 122.531 120.500 0.123 0.000 2.207 163 R HA 0.383 4.725 4.340 0.002 0.000 0.334 163 R C -2.404 173.949 176.300 0.090 0.000 1.013 163 R CA -2.796 53.352 56.100 0.081 0.000 0.858 163 R CB 0.312 30.645 30.300 0.056 0.000 1.094 163 R HN 0.092 nan 8.270 nan 0.000 0.457 164 P HA -0.036 nan 4.420 nan 0.000 0.263 164 P C -0.103 177.195 177.300 -0.003 0.000 1.175 164 P CA 0.580 63.689 63.100 0.014 0.000 0.761 164 P CB 0.387 32.074 31.700 -0.021 0.000 0.794 165 I N 3.634 124.186 120.570 -0.031 0.000 2.437 165 I HA 0.407 4.578 4.170 0.002 0.000 0.298 165 I C 0.312 176.382 176.117 -0.078 0.000 0.984 165 I CA -0.713 60.574 61.300 -0.021 0.000 1.214 165 I CB 1.062 39.059 38.000 -0.006 0.000 1.365 165 I HN 0.077 nan 8.210 nan 0.000 0.469 166 I N 4.175 124.731 120.570 -0.024 0.000 2.436 166 I HA 0.628 4.800 4.170 0.002 0.000 0.289 166 I C -0.142 175.998 176.117 0.038 0.000 1.010 166 I CA -0.502 60.774 61.300 -0.041 0.000 1.098 166 I CB 1.687 39.586 38.000 -0.168 0.000 1.266 166 I HN 0.624 nan 8.210 nan 0.000 0.434 167 A N 4.212 126.959 122.820 -0.121 0.000 2.374 167 A HA 0.482 4.803 4.320 0.002 0.000 0.317 167 A C -0.689 176.656 177.584 -0.398 0.000 1.094 167 A CA -0.585 51.323 52.037 -0.215 0.000 0.765 167 A CB 1.426 20.408 19.000 -0.030 0.000 1.268 167 A HN 0.687 nan 8.150 nan 0.000 0.438 168 D N 2.032 122.243 120.400 -0.316 0.000 2.358 168 D HA 0.369 5.010 4.640 0.002 0.000 0.258 168 D C 0.900 177.126 176.300 -0.124 0.000 1.223 168 D CA 0.761 54.510 54.000 -0.418 0.000 0.886 168 D CB 1.193 42.069 40.800 0.127 0.000 1.120 168 D HN 0.502 nan 8.370 nan 0.000 0.482 169 A N 3.973 126.663 122.820 -0.216 0.000 2.308 169 A HA 0.114 4.435 4.320 0.002 0.000 0.217 169 A C 0.953 178.674 177.584 0.229 0.000 1.216 169 A CA 0.113 52.201 52.037 0.085 0.000 0.864 169 A CB 0.065 19.025 19.000 -0.068 0.000 0.902 169 A HN 0.718 nan 8.150 nan 0.000 0.499 170 D N -1.563 118.953 120.400 0.194 0.000 3.798 170 D HA -0.181 4.461 4.640 0.002 0.000 0.150 170 D C 0.922 177.271 176.300 0.083 0.000 0.953 170 D CA 2.084 56.175 54.000 0.151 0.000 1.089 170 D CB -1.139 39.713 40.800 0.088 0.000 0.535 170 D HN 0.216 nan 8.370 nan 0.000 0.563 171 T N -0.545 113.998 114.554 -0.020 0.000 3.037 171 T HA 0.398 4.750 4.350 0.002 0.000 0.252 171 T C 1.218 175.917 174.700 -0.002 0.000 1.073 171 T CA 1.633 63.718 62.100 -0.025 0.000 1.091 171 T CB 0.289 69.093 68.868 -0.107 0.000 0.935 171 T HN 0.770 nan 8.240 nan 0.000 0.488 172 G N 0.691 109.518 108.800 0.045 0.000 2.198 172 G HA2 -0.157 3.804 3.960 0.002 0.000 0.156 172 G HA3 -0.157 3.804 3.960 0.002 0.000 0.156 172 G C 0.133 175.120 174.900 0.145 0.000 1.012 172 G CA -0.150 45.002 45.100 0.087 0.000 0.692 172 G HN 0.498 nan 8.290 nan 0.000 0.492 173 H N -0.483 118.599 119.070 0.021 0.000 2.626 173 H HA -0.138 4.420 4.556 0.002 0.000 0.317 173 H C 1.393 176.719 175.328 -0.004 0.000 1.140 173 H CA 2.614 58.667 56.048 0.009 0.000 1.134 173 H CB -1.172 28.609 29.762 0.032 0.000 1.486 173 H HN 2.166 nan 8.280 nan 0.000 0.417 174 G N -2.002 106.811 108.800 0.021 0.000 2.236 174 G HA2 0.174 4.135 3.960 0.002 0.000 0.231 174 G HA3 0.174 4.135 3.960 0.002 0.000 0.231 174 G C 0.267 175.164 174.900 -0.004 0.000 1.334 174 G CA -0.028 45.079 45.100 0.012 0.000 1.137 174 G HN 0.599 nan 8.290 nan 0.000 0.482 175 G N -1.299 107.498 108.800 -0.004 0.000 2.510 175 G HA2 0.564 4.526 3.960 0.002 0.000 0.280 175 G HA3 0.564 4.526 3.960 0.002 0.000 0.280 175 G C 1.101 175.988 174.900 -0.021 0.000 1.386 175 G CA 0.197 45.288 45.100 -0.015 0.000 1.047 175 G HN 0.914 nan 8.290 nan 0.000 0.527 176 L N 0.150 121.356 121.223 -0.029 0.000 2.127 176 L HA -0.053 4.288 4.340 0.002 0.000 0.211 176 L C 3.279 180.130 176.870 -0.032 0.000 1.089 176 L CA 2.552 57.369 54.840 -0.038 0.000 0.757 176 L CB -0.748 41.285 42.059 -0.043 0.000 0.899 176 L HN 0.771 nan 8.230 nan 0.000 0.434 177 T N -4.378 110.161 114.554 -0.024 0.000 2.851 177 T HA -0.030 4.322 4.350 0.002 0.000 0.262 177 T C 1.977 176.669 174.700 -0.013 0.000 1.043 177 T CA 0.731 62.818 62.100 -0.022 0.000 1.140 177 T CB -0.621 68.236 68.868 -0.019 0.000 0.872 177 T HN 0.209 nan 8.240 nan 0.000 0.446 178 A N 1.617 124.436 122.820 -0.002 0.000 1.892 178 A HA -0.035 4.287 4.320 0.002 0.000 0.218 178 A C 2.645 180.242 177.584 0.023 0.000 1.188 178 A CA 1.994 54.040 52.037 0.015 0.000 0.631 178 A CB -1.400 17.619 19.000 0.032 0.000 0.822 178 A HN 0.419 nan 8.150 nan 0.000 0.447 179 V N -0.227 119.696 119.914 0.014 0.000 2.324 179 V HA -0.371 3.750 4.120 0.002 0.000 0.250 179 V C 2.631 178.730 176.094 0.008 0.000 1.060 179 V CA 2.453 64.762 62.300 0.014 0.000 1.042 179 V CB -0.720 31.087 31.823 -0.025 0.000 0.650 179 V HN 0.595 nan 8.190 nan 0.000 0.450 180 M N -1.200 118.392 119.600 -0.013 0.000 2.200 180 M HA -0.127 4.355 4.480 0.002 0.000 0.265 180 M C 2.289 178.580 176.300 -0.016 0.000 1.066 180 M CA 1.600 56.886 55.300 -0.023 0.000 1.127 180 M CB -0.341 32.234 32.600 -0.041 0.000 1.379 180 M HN 0.235 nan 8.290 nan 0.000 0.420 181 K N 0.389 120.781 120.400 -0.013 0.000 2.001 181 K HA -0.160 4.161 4.320 0.002 0.000 0.208 181 K C 1.860 178.451 176.600 -0.015 0.000 1.048 181 K CA 1.130 57.405 56.287 -0.020 0.000 0.932 181 K CB -0.446 32.041 32.500 -0.022 0.000 0.715 181 K HN 0.104 nan 8.250 nan 0.000 0.437 182 L N 1.638 122.866 121.223 0.009 0.000 2.137 182 L HA -0.237 4.104 4.340 0.002 0.000 0.213 182 L C 1.906 178.860 176.870 0.139 0.000 1.085 182 L CA 1.938 56.799 54.840 0.036 0.000 0.760 182 L CB -0.807 41.324 42.059 0.119 0.000 0.893 182 L HN 0.197 nan 8.230 nan 0.000 0.434 183 T N -0.877 113.743 114.554 0.109 0.000 2.737 183 T HA -0.198 4.154 4.350 0.002 0.000 0.265 183 T C 1.892 176.628 174.700 0.060 0.000 1.038 183 T CA 1.527 63.696 62.100 0.116 0.000 1.144 183 T CB -0.164 68.718 68.868 0.022 0.000 0.866 183 T HN 0.330 nan 8.240 nan 0.000 0.434 184 K N 0.818 121.207 120.400 -0.018 0.000 2.032 184 K HA -0.079 4.242 4.320 0.002 0.000 0.209 184 K C 2.296 178.854 176.600 -0.069 0.000 1.048 184 K CA 1.178 57.416 56.287 -0.081 0.000 0.927 184 K CB -0.399 32.057 32.500 -0.074 0.000 0.712 184 K HN 0.273 nan 8.250 nan 0.000 0.441 185 L N -0.136 121.047 121.223 -0.068 0.000 1.990 185 L HA -0.247 4.095 4.340 0.002 0.000 0.213 185 L C 2.468 179.266 176.870 -0.121 0.000 1.072 185 L CA 1.752 56.517 54.840 -0.125 0.000 0.755 185 L CB -0.647 41.275 42.059 -0.227 0.000 0.889 185 L HN 0.225 nan 8.230 nan 0.000 0.432 186 F N -0.338 119.556 119.950 -0.094 0.000 2.202 186 F HA -0.206 4.322 4.527 0.002 0.000 0.301 186 F C 2.179 177.896 175.800 -0.139 0.000 1.082 186 F CA 1.030 58.965 58.000 -0.109 0.000 1.313 186 F CB -0.072 38.868 39.000 -0.101 0.000 1.024 186 F HN -0.122 nan 8.300 nan 0.000 0.495 187 V N -1.538 118.399 119.914 0.037 0.000 3.461 187 V HA -0.103 4.019 4.120 0.002 0.000 0.267 187 V C 1.552 177.587 176.094 -0.099 0.000 1.186 187 V CA 1.023 63.268 62.300 -0.093 0.000 1.154 187 V CB -0.427 31.275 31.823 -0.201 0.000 0.802 187 V HN 0.299 nan 8.190 nan 0.000 0.474 188 E N 0.877 121.054 120.200 -0.037 0.000 2.190 188 E HA 0.037 4.388 4.350 0.002 0.000 0.191 188 E C 1.495 178.138 176.600 0.073 0.000 0.978 188 E CA 0.198 56.653 56.400 0.091 0.000 0.839 188 E CB 0.161 29.915 29.700 0.090 0.000 0.787 188 E HN 0.563 nan 8.360 nan 0.000 0.473 189 R N 0.023 120.515 120.500 -0.014 0.000 2.721 189 R HA 0.238 4.579 4.340 0.002 0.000 0.296 189 R C 0.464 176.558 176.300 -0.343 0.000 1.174 189 R CA 0.488 56.570 56.100 -0.031 0.000 1.129 189 R CB 0.427 30.732 30.300 0.007 0.000 1.316 189 R HN 0.127 nan 8.270 nan 0.000 0.571 190 G N 0.877 109.296 108.800 -0.635 0.000 2.198 190 G HA2 -0.309 3.652 3.960 0.002 0.000 0.257 190 G HA3 -0.309 3.652 3.960 0.002 0.000 0.257 190 G C 0.167 174.656 174.900 -0.685 0.000 1.042 190 G CA 0.127 44.450 45.100 -1.295 0.000 0.791 190 G HN 0.609 nan 8.290 nan 0.000 0.502 191 A N -0.480 122.153 122.820 -0.311 0.000 2.328 191 A HA 0.875 5.196 4.320 0.002 0.000 0.284 191 A C 1.339 178.808 177.584 -0.191 0.000 1.160 191 A CA 0.800 52.734 52.037 -0.172 0.000 0.818 191 A CB 1.033 20.017 19.000 -0.027 0.000 1.087 191 A HN 1.699 nan 8.150 nan 0.000 0.504 192 A N 2.412 125.127 122.820 -0.176 0.000 1.984 192 A HA 0.523 4.845 4.320 0.002 0.000 0.214 192 A C 1.124 178.622 177.584 -0.143 0.000 1.173 192 A CA 1.206 53.157 52.037 -0.143 0.000 0.673 192 A CB -0.125 18.799 19.000 -0.125 0.000 0.830 192 A HN 1.879 nan 8.150 nan 0.000 0.453 193 G N -0.941 107.750 108.800 -0.182 0.000 2.703 193 G HA2 0.539 4.500 3.960 0.002 0.000 0.294 193 G HA3 0.539 4.500 3.960 0.002 0.000 0.294 193 G C -0.979 173.772 174.900 -0.247 0.000 1.451 193 G CA -0.143 44.843 45.100 -0.189 0.000 0.869 193 G HN 0.783 nan 8.290 nan 0.000 0.516 194 I N -1.080 119.337 120.570 -0.255 0.000 2.934 194 I HA 0.764 4.935 4.170 0.002 0.000 0.306 194 I C -0.562 175.485 176.117 -0.117 0.000 1.110 194 I CA -1.259 59.813 61.300 -0.379 0.000 1.019 194 I CB 2.769 40.358 38.000 -0.685 0.000 1.227 194 I HN 0.746 nan 8.210 nan 0.000 0.434 195 H N 3.463 122.514 119.070 -0.031 0.000 2.637 195 H HA 0.731 5.289 4.556 0.002 0.000 0.363 195 H C -1.992 173.395 175.328 0.100 0.000 1.131 195 H CA -0.956 55.158 56.048 0.111 0.000 1.183 195 H CB 2.923 32.879 29.762 0.325 0.000 1.637 195 H HN 0.772 nan 8.280 nan 0.000 0.531 196 I N 1.989 122.710 120.570 0.252 0.000 2.569 196 I HA 0.237 4.408 4.170 0.002 0.000 0.296 196 I C -0.601 175.671 176.117 0.258 0.000 1.028 196 I CA -0.460 60.947 61.300 0.177 0.000 1.082 196 I CB 2.427 40.431 38.000 0.008 0.000 1.264 196 I HN 0.740 nan 8.210 nan 0.000 0.429 197 E N 3.052 123.374 120.200 0.204 0.000 2.267 197 E HA 0.243 4.594 4.350 0.002 0.000 0.258 197 E C -0.794 175.799 176.600 -0.012 0.000 1.074 197 E CA -0.425 56.006 56.400 0.052 0.000 0.915 197 E CB 0.705 30.375 29.700 -0.050 0.000 1.186 197 E HN 0.623 nan 8.360 nan 0.000 0.439 198 D N -0.388 119.800 120.400 -0.354 0.000 2.427 198 D HA 0.013 4.654 4.640 0.002 0.000 0.224 198 D C -0.219 175.952 176.300 -0.215 0.000 1.157 198 D CA -0.167 53.561 54.000 -0.453 0.000 0.828 198 D CB 0.105 40.567 40.800 -0.563 0.000 0.974 198 D HN 0.152 nan 8.370 nan 0.000 0.498 199 Q N 0.178 119.887 119.800 -0.151 0.000 2.256 199 Q HA 0.629 4.970 4.340 0.002 0.000 0.232 199 Q C -0.457 175.465 176.000 -0.129 0.000 0.965 199 Q CA -0.966 54.749 55.803 -0.147 0.000 0.908 199 Q CB 1.547 30.208 28.738 -0.127 0.000 1.209 199 Q HN 0.302 nan 8.270 nan 0.000 0.489 200 A N 2.363 125.089 122.820 -0.158 0.000 2.309 200 A HA 0.436 4.757 4.320 0.002 0.000 0.298 200 A C -2.231 175.280 177.584 -0.122 0.000 1.165 200 A CA -1.616 50.336 52.037 -0.141 0.000 0.821 200 A CB 0.099 18.987 19.000 -0.186 0.000 1.102 200 A HN 0.403 nan 8.150 nan 0.000 0.500 201 P HA 0.173 nan 4.420 nan 0.000 0.259 201 P C 0.638 177.883 177.300 -0.091 0.000 1.211 201 P CA 1.547 64.580 63.100 -0.111 0.000 0.810 201 P CB 0.115 31.757 31.700 -0.098 0.000 0.815 202 G N 2.945 111.684 108.800 -0.102 0.000 2.325 202 G HA2 -0.193 3.769 3.960 0.002 0.000 0.248 202 G HA3 -0.193 3.769 3.960 0.002 0.000 0.248 202 G C 0.489 175.366 174.900 -0.038 0.000 1.108 202 G CA 0.248 45.304 45.100 -0.073 0.000 0.881 202 G HN 0.646 nan 8.290 nan 0.000 0.494 203 T N -3.093 111.431 114.554 -0.051 0.000 2.958 203 T HA 0.351 4.703 4.350 0.002 0.000 0.256 203 T C 1.339 176.027 174.700 -0.019 0.000 0.983 203 T CA 0.720 62.804 62.100 -0.027 0.000 0.924 203 T CB 0.502 69.305 68.868 -0.108 0.000 1.136 203 T HN 0.470 nan 8.240 nan 0.000 0.506 212 K N 0.568 120.958 120.400 -0.016 0.000 2.143 212 K HA 0.595 4.917 4.320 0.002 0.000 0.272 212 K C -0.054 176.487 176.600 -0.099 0.000 1.001 212 K CA -0.693 55.561 56.287 -0.056 0.000 0.915 212 K CB 2.634 35.094 32.500 -0.066 0.000 1.047 212 K HN 0.158 nan 8.250 nan 0.000 0.458 213 V N 5.382 125.200 119.914 -0.161 0.000 2.318 213 V HA 0.185 4.306 4.120 0.002 0.000 0.271 213 V C 0.283 176.206 176.094 -0.285 0.000 1.030 213 V CA -0.537 61.600 62.300 -0.272 0.000 0.844 213 V CB 0.211 31.776 31.823 -0.430 0.000 1.015 213 V HN 0.630 nan 8.190 nan 0.000 0.460 214 L N 4.604 125.641 121.223 -0.310 0.000 2.543 214 L HA 0.581 4.922 4.340 0.002 0.000 0.231 214 L C -0.005 176.677 176.870 -0.313 0.000 1.194 214 L CA -0.384 54.260 54.840 -0.327 0.000 0.823 214 L CB 1.288 43.093 42.059 -0.424 0.000 1.374 214 L HN 0.308 nan 8.230 nan 0.000 0.507 215 V N -0.169 119.588 119.914 -0.263 0.000 3.040 215 V HA 0.395 4.517 4.120 0.002 0.000 0.312 215 V C -2.233 173.763 176.094 -0.163 0.000 1.115 215 V CA -1.719 60.471 62.300 -0.182 0.000 0.998 215 V CB 2.557 34.312 31.823 -0.113 0.000 1.042 215 V HN 0.549 nan 8.190 nan 0.000 0.433 216 P HA 0.165 nan 4.420 nan 0.000 0.269 216 P C 1.083 178.369 177.300 -0.023 0.000 1.211 216 P CA 0.253 63.300 63.100 -0.088 0.000 0.781 216 P CB 0.513 32.174 31.700 -0.066 0.000 0.877 217 I N 0.723 121.291 120.570 -0.004 0.000 2.179 217 I HA -0.265 3.906 4.170 0.002 0.000 0.242 217 I C 2.245 178.439 176.117 0.128 0.000 1.088 217 I CA 2.237 63.596 61.300 0.098 0.000 1.357 217 I CB -1.070 36.952 38.000 0.037 0.000 1.051 217 I HN 0.424 nan 8.210 nan 0.000 0.409 218 S N 0.514 116.237 115.700 0.037 0.000 2.365 218 S HA -0.293 4.179 4.470 0.002 0.000 0.225 218 S C 1.849 176.438 174.600 -0.019 0.000 1.039 218 S CA 1.588 59.788 58.200 0.000 0.000 1.033 218 S CB -0.767 62.415 63.200 -0.030 0.000 0.887 218 S HN 0.459 nan 8.310 nan 0.000 0.447 219 E N 0.524 120.718 120.200 -0.011 0.000 2.065 219 E HA -0.283 4.069 4.350 0.002 0.000 0.201 219 E C 2.228 178.808 176.600 -0.035 0.000 1.016 219 E CA 1.629 58.013 56.400 -0.026 0.000 0.818 219 E CB -0.346 29.343 29.700 -0.017 0.000 0.749 219 E HN 0.724 nan 8.360 nan 0.000 0.453 220 H N 0.081 119.084 119.070 -0.111 0.000 2.457 220 H HA -0.036 4.522 4.556 0.002 0.000 0.294 220 H C 2.070 177.245 175.328 -0.255 0.000 1.064 220 H CA 0.938 56.869 56.048 -0.194 0.000 1.330 220 H CB 0.117 29.729 29.762 -0.249 0.000 1.395 220 H HN 0.208 nan 8.280 nan 0.000 0.541 221 I N 0.405 120.914 120.570 -0.102 0.000 2.676 221 I HA -0.218 3.953 4.170 0.002 0.000 0.259 221 I C 1.735 177.608 176.117 -0.408 0.000 1.194 221 I CA 0.738 61.863 61.300 -0.291 0.000 1.473 221 I CB -0.342 37.493 38.000 -0.275 0.000 1.096 221 I HN 0.314 nan 8.210 nan 0.000 0.443 222 N N 0.534 119.075 118.700 -0.266 0.000 2.331 222 N HA -0.082 4.659 4.740 0.002 0.000 0.180 222 N C 1.887 177.263 175.510 -0.224 0.000 1.019 222 N CA 0.490 53.406 53.050 -0.223 0.000 0.881 222 N CB 0.198 38.601 38.487 -0.140 0.000 0.972 222 N HN 0.324 nan 8.380 nan 0.000 0.435 223 R N 0.962 121.287 120.500 -0.291 0.000 2.060 223 R HA 0.016 4.357 4.340 0.002 0.000 0.225 223 R C 2.206 178.340 176.300 -0.277 0.000 1.155 223 R CA 0.877 56.807 56.100 -0.284 0.000 0.930 223 R CB -0.745 29.320 30.300 -0.392 0.000 0.829 223 R HN 0.109 nan 8.270 nan 0.000 0.433 224 L N 1.044 122.038 121.223 -0.382 0.000 2.123 224 L HA -0.282 4.060 4.340 0.002 0.000 0.217 224 L C 2.434 179.218 176.870 -0.143 0.000 1.081 224 L CA 1.305 55.999 54.840 -0.244 0.000 0.772 224 L CB -0.996 40.929 42.059 -0.224 0.000 0.890 224 L HN 0.088 nan 8.230 nan 0.000 0.437 225 V N -0.151 119.657 119.914 -0.177 0.000 2.323 225 V HA -0.208 3.914 4.120 0.002 0.000 0.244 225 V C 2.817 178.903 176.094 -0.013 0.000 1.041 225 V CA 1.711 63.968 62.300 -0.071 0.000 1.025 225 V CB -1.057 30.694 31.823 -0.120 0.000 0.656 225 V HN 0.479 nan 8.190 nan 0.000 0.451 226 A N -0.011 122.767 122.820 -0.069 0.000 1.972 226 A HA -0.152 4.169 4.320 0.002 0.000 0.219 226 A C 2.208 179.755 177.584 -0.062 0.000 1.169 226 A CA 1.778 53.775 52.037 -0.066 0.000 0.635 226 A CB -0.613 18.341 19.000 -0.078 0.000 0.810 226 A HN 0.515 nan 8.150 nan 0.000 0.446 227 I N -1.358 119.171 120.570 -0.068 0.000 2.394 227 I HA -0.210 3.961 4.170 0.002 0.000 0.251 227 I C 2.655 178.750 176.117 -0.037 0.000 1.136 227 I CA 1.646 62.912 61.300 -0.056 0.000 1.425 227 I CB -0.153 37.803 38.000 -0.072 0.000 1.079 227 I HN 0.358 nan 8.210 nan 0.000 0.425 228 R N 1.003 121.492 120.500 -0.019 0.000 2.140 228 R HA 0.057 4.398 4.340 0.002 0.000 0.213 228 R C 2.285 178.593 176.300 0.014 0.000 1.059 228 R CA 1.124 57.221 56.100 -0.006 0.000 1.000 228 R CB -0.162 30.121 30.300 -0.029 0.000 0.910 228 R HN 0.237 nan 8.270 nan 0.000 0.455 229 A N 0.754 123.562 122.820 -0.021 0.000 1.865 229 A HA -0.216 4.105 4.320 0.002 0.000 0.217 229 A C 1.982 179.475 177.584 -0.152 0.000 1.191 229 A CA 1.387 53.264 52.037 -0.266 0.000 0.623 229 A CB -0.614 18.178 19.000 -0.347 0.000 0.826 229 A HN 0.351 nan 8.150 nan 0.000 0.444 230 Q N -0.636 119.109 119.800 -0.092 0.000 1.948 230 Q HA -0.186 4.156 4.340 0.002 0.000 0.205 230 Q C 2.551 178.536 176.000 -0.025 0.000 0.992 230 Q CA 1.915 57.680 55.803 -0.064 0.000 0.849 230 Q CB -1.098 27.605 28.738 -0.059 0.000 0.918 230 Q HN 0.600 nan 8.270 nan 0.000 0.421 231 A N 1.624 124.443 122.820 -0.003 0.000 1.929 231 A HA -0.296 4.025 4.320 0.002 0.000 0.221 231 A C 1.865 179.551 177.584 0.170 0.000 1.211 231 A CA 2.409 54.482 52.037 0.059 0.000 0.657 231 A CB -0.911 18.136 19.000 0.077 0.000 0.827 231 A HN 0.398 nan 8.150 nan 0.000 0.462 232 D N -0.450 120.052 120.400 0.169 0.000 2.104 232 D HA -0.114 4.528 4.640 0.002 0.000 0.194 232 D C 1.873 178.342 176.300 0.282 0.000 0.994 232 D CA 1.322 55.530 54.000 0.346 0.000 0.830 232 D CB -0.362 40.619 40.800 0.302 0.000 0.959 232 D HN 0.565 nan 8.370 nan 0.000 0.452 233 I N 0.560 121.189 120.570 0.099 0.000 2.113 233 I HA -0.243 3.929 4.170 0.002 0.000 0.238 233 I C 2.308 178.456 176.117 0.051 0.000 1.070 233 I CA 0.937 62.265 61.300 0.046 0.000 1.332 233 I CB -0.190 37.799 38.000 -0.018 0.000 1.044 233 I HN -0.042 nan 8.210 nan 0.000 0.402 234 M N 0.693 120.302 119.600 0.015 0.000 2.706 234 M HA 0.033 4.514 4.480 0.002 0.000 0.251 234 M C 0.995 177.320 176.300 0.042 0.000 1.070 234 M CA 0.741 56.028 55.300 -0.022 0.000 1.073 234 M CB -0.904 31.542 32.600 -0.257 0.000 1.449 234 M HN 0.455 nan 8.290 nan 0.000 0.531 235 G N 2.559 111.403 108.800 0.074 0.000 2.325 235 G HA2 -0.221 3.740 3.960 0.002 0.000 0.274 235 G HA3 -0.221 3.740 3.960 0.002 0.000 0.274 235 G C -0.135 174.755 174.900 -0.016 0.000 0.921 235 G CA 0.709 45.769 45.100 -0.067 0.000 1.340 235 G HN 0.480 nan 8.290 nan 0.000 0.447 236 T N -0.675 114.022 114.554 0.238 0.000 2.900 236 T HA 0.541 4.892 4.350 0.002 0.000 0.303 236 T C 0.114 175.098 174.700 0.473 0.000 1.142 236 T CA -0.268 61.973 62.100 0.236 0.000 1.007 236 T CB 1.346 70.276 68.868 0.104 0.000 1.156 236 T HN 0.007 nan 8.240 nan 0.000 0.490 237 D N 2.375 123.004 120.400 0.382 0.000 2.336 237 D HA 0.223 4.865 4.640 0.002 0.000 0.228 237 D C 0.984 177.377 176.300 0.155 0.000 1.120 237 D CA -0.094 54.130 54.000 0.373 0.000 0.839 237 D CB -0.333 40.533 40.800 0.111 0.000 0.932 237 D HN 0.460 nan 8.370 nan 0.000 0.509 238 L N 0.571 121.869 121.223 0.124 0.000 2.715 238 L HA -0.204 4.138 4.340 0.002 0.000 0.317 238 L C -0.109 176.761 176.870 0.001 0.000 1.263 238 L CA 0.472 55.327 54.840 0.025 0.000 0.860 238 L CB 0.372 42.436 42.059 0.007 0.000 1.103 238 L HN -0.007 nan 8.230 nan 0.000 0.522 239 L N 4.205 125.399 121.223 -0.049 0.000 2.295 239 L HA 0.470 4.812 4.340 0.002 0.000 0.285 239 L C 0.285 177.130 176.870 -0.041 0.000 1.035 239 L CA 0.362 55.173 54.840 -0.048 0.000 0.806 239 L CB 1.520 43.544 42.059 -0.058 0.000 1.214 239 L HN 0.678 nan 8.230 nan 0.000 0.426 240 A N 5.599 128.412 122.820 -0.012 0.000 2.304 240 A HA 0.827 5.148 4.320 0.002 0.000 0.301 240 A C -0.574 177.035 177.584 0.043 0.000 1.132 240 A CA -0.396 51.641 52.037 -0.001 0.000 0.819 240 A CB 0.530 19.530 19.000 -0.001 0.000 1.094 240 A HN 0.594 nan 8.150 nan 0.000 0.492 241 I N 1.392 122.019 120.570 0.094 0.000 2.534 241 I HA 0.399 4.571 4.170 0.002 0.000 0.286 241 I C 0.018 176.270 176.117 0.226 0.000 1.094 241 I CA -0.263 61.149 61.300 0.185 0.000 1.055 241 I CB 1.646 39.805 38.000 0.265 0.000 1.225 241 I HN 0.722 nan 8.210 nan 0.000 0.435 242 A N 6.978 129.925 122.820 0.211 0.000 2.260 242 A HA 0.675 4.996 4.320 0.002 0.000 0.308 242 A C -0.133 177.593 177.584 0.236 0.000 1.254 242 A CA -0.498 51.662 52.037 0.206 0.000 0.874 242 A CB 0.782 19.878 19.000 0.159 0.000 1.153 242 A HN 0.844 nan 8.150 nan 0.000 0.527 243 R N 1.342 121.921 120.500 0.131 0.000 2.643 243 R HA 0.702 5.043 4.340 0.002 0.000 0.272 243 R C -0.854 175.356 176.300 -0.151 0.000 0.995 243 R CA -0.123 55.915 56.100 -0.103 0.000 1.032 243 R CB 1.518 31.556 30.300 -0.437 0.000 1.126 243 R HN 0.599 nan 8.270 nan 0.000 0.505 244 T N 1.330 115.752 114.554 -0.219 0.000 2.991 244 T HA 0.241 4.592 4.350 0.002 0.000 0.303 244 T C -1.180 173.386 174.700 -0.224 0.000 1.015 244 T CA -0.760 61.253 62.100 -0.144 0.000 1.007 244 T CB 1.166 70.064 68.868 0.050 0.000 1.034 244 T HN 0.652 nan 8.240 nan 0.000 0.446 245 D N 2.697 122.975 120.400 -0.203 0.000 2.460 245 D HA 0.228 4.870 4.640 0.002 0.000 0.229 245 D C 1.545 177.775 176.300 -0.117 0.000 1.170 245 D CA 0.064 53.956 54.000 -0.181 0.000 0.827 245 D CB 0.430 41.124 40.800 -0.177 0.000 0.973 245 D HN 0.391 nan 8.370 nan 0.000 0.496 246 S N 0.695 116.342 115.700 -0.090 0.000 2.344 246 S HA -0.208 4.264 4.470 0.002 0.000 0.217 246 S C 1.759 176.360 174.600 0.002 0.000 1.033 246 S CA 0.774 58.962 58.200 -0.020 0.000 1.017 246 S CB -0.254 62.935 63.200 -0.018 0.000 0.941 246 S HN 0.401 nan 8.310 nan 0.000 0.430 247 E N 1.409 121.592 120.200 -0.029 0.000 2.476 247 E HA -0.189 4.162 4.350 0.002 0.000 0.206 247 E C 0.858 177.458 176.600 -0.001 0.000 1.079 247 E CA 0.959 57.352 56.400 -0.012 0.000 0.891 247 E CB -0.170 29.502 29.700 -0.046 0.000 0.821 247 E HN 0.493 nan 8.360 nan 0.000 0.572 248 A N -0.751 122.069 122.820 -0.001 0.000 2.644 248 A HA 0.486 4.808 4.320 0.002 0.000 0.193 248 A C 0.799 178.397 177.584 0.023 0.000 1.464 248 A CA 0.327 52.370 52.037 0.009 0.000 1.095 248 A CB 0.067 19.060 19.000 -0.011 0.000 1.405 248 A HN 0.249 nan 8.150 nan 0.000 0.558 249 A N 0.578 123.412 122.820 0.024 0.000 2.507 249 A HA 0.430 4.751 4.320 0.002 0.000 0.235 249 A C 1.227 178.869 177.584 0.097 0.000 1.070 249 A CA 1.285 53.340 52.037 0.030 0.000 0.768 249 A CB -0.041 18.968 19.000 0.015 0.000 1.011 249 A HN 1.214 nan 8.150 nan 0.000 0.502 250 T N -1.146 113.456 114.554 0.080 0.000 3.080 250 T HA 0.483 4.834 4.350 0.002 0.000 0.280 250 T C 0.119 174.904 174.700 0.141 0.000 0.926 250 T CA 0.120 62.294 62.100 0.123 0.000 0.883 250 T CB -0.615 68.305 68.868 0.086 0.000 1.194 250 T HN 0.477 nan 8.240 nan 0.000 0.541 251 L N 0.435 121.694 121.223 0.059 0.000 2.397 251 L HA 0.812 5.154 4.340 0.002 0.000 0.251 251 L C -1.409 175.372 176.870 -0.148 0.000 1.064 251 L CA -1.487 53.367 54.840 0.022 0.000 0.859 251 L CB 2.565 44.605 42.059 -0.031 0.000 1.468 251 L HN 0.154 nan 8.230 nan 0.000 0.411 252 I N -1.072 119.423 120.570 -0.126 0.000 2.841 252 I HA 0.206 4.377 4.170 0.002 0.000 0.298 252 I C 0.682 176.761 176.117 -0.062 0.000 1.304 252 I CA -0.202 60.947 61.300 -0.251 0.000 1.019 252 I CB 2.688 40.407 38.000 -0.467 0.000 1.282 252 I HN 0.829 nan 8.210 nan 0.000 0.432 253 T N 0.759 115.251 114.554 -0.102 0.000 3.014 253 T HA 0.134 4.485 4.350 0.002 0.000 0.263 253 T C 0.643 175.483 174.700 0.233 0.000 1.078 253 T CA 0.346 62.474 62.100 0.047 0.000 1.135 253 T CB -0.046 68.793 68.868 -0.048 0.000 0.895 253 T HN 0.374 nan 8.240 nan 0.000 0.480 254 S N 0.269 116.030 115.700 0.100 0.000 2.543 254 S HA 0.429 4.901 4.470 0.002 0.000 0.271 254 S C 1.012 175.459 174.600 -0.256 0.000 1.148 254 S CA -0.161 58.045 58.200 0.009 0.000 0.914 254 S CB 1.651 64.869 63.200 0.031 0.000 1.096 254 S HN 0.423 nan 8.310 nan 0.000 0.471 255 T N 2.683 116.907 114.554 -0.550 0.000 2.803 255 T HA -0.138 4.214 4.350 0.002 0.000 0.269 255 T C 1.890 176.511 174.700 -0.133 0.000 1.052 255 T CA 1.546 63.307 62.100 -0.564 0.000 1.136 255 T CB -0.681 67.838 68.868 -0.582 0.000 0.864 255 T HN 0.606 nan 8.240 nan 0.000 0.467 256 I N 2.167 122.700 120.570 -0.061 0.000 2.237 256 I HA -0.281 3.891 4.170 0.002 0.000 0.245 256 I C 0.615 176.702 176.117 -0.049 0.000 1.013 256 I CA 1.820 63.119 61.300 -0.002 0.000 1.298 256 I CB -0.344 37.650 38.000 -0.010 0.000 0.995 256 I HN 0.248 nan 8.210 nan 0.000 0.422 257 D N -0.796 119.521 120.400 -0.139 0.000 2.317 257 D HA 0.036 4.677 4.640 0.002 0.000 0.252 257 D C 1.260 177.373 176.300 -0.313 0.000 1.174 257 D CA 0.290 54.190 54.000 -0.167 0.000 0.866 257 D CB 0.495 41.231 40.800 -0.107 0.000 1.127 257 D HN 0.342 nan 8.370 nan 0.000 0.467 258 H N 3.022 121.988 119.070 -0.174 0.000 2.357 258 H HA -0.189 4.368 4.556 0.002 0.000 0.296 258 H C 1.729 176.947 175.328 -0.183 0.000 1.108 258 H CA 1.263 57.261 56.048 -0.084 0.000 1.273 258 H CB 0.459 30.289 29.762 0.114 0.000 1.367 258 H HN 0.438 nan 8.280 nan 0.000 0.498 259 R N 0.741 121.262 120.500 0.036 0.000 2.339 259 R HA -0.050 4.291 4.340 0.002 0.000 0.199 259 R C 0.128 176.471 176.300 0.072 0.000 1.018 259 R CA 1.033 57.174 56.100 0.069 0.000 1.036 259 R CB 0.166 30.512 30.300 0.077 0.000 0.899 259 R HN 0.379 nan 8.270 nan 0.000 0.473 260 D N 0.629 120.988 120.400 -0.068 0.000 2.349 260 D HA 0.031 4.673 4.640 0.002 0.000 0.214 260 D C 1.047 177.444 176.300 0.162 0.000 1.063 260 D CA 0.256 54.322 54.000 0.110 0.000 0.847 260 D CB 0.029 40.888 40.800 0.099 0.000 0.933 260 D HN 0.490 nan 8.370 nan 0.000 0.513 261 H N 1.087 120.293 119.070 0.226 0.000 2.293 261 H HA -0.065 4.492 4.556 0.002 0.000 0.300 261 H C -0.638 174.791 175.328 0.168 0.000 1.082 261 H CA 1.153 57.334 56.048 0.222 0.000 1.308 261 H CB -1.182 28.720 29.762 0.233 0.000 1.375 261 H HN 0.161 nan 8.280 nan 0.000 0.495 262 P HA -0.174 nan 4.420 nan 0.000 0.224 262 P C 0.121 177.121 177.300 -0.501 0.000 1.142 262 P CA 1.365 64.368 63.100 -0.161 0.000 0.778 262 P CB -0.129 31.385 31.700 -0.310 0.000 0.764 263 F N -1.594 118.309 119.950 -0.078 0.000 2.724 263 F HA 0.267 4.796 4.527 0.002 0.000 0.306 263 F C 1.180 176.746 175.800 -0.390 0.000 1.100 263 F CA -0.615 57.178 58.000 -0.346 0.000 1.255 263 F CB -0.450 38.123 39.000 -0.712 0.000 1.072 263 F HN -0.253 nan 8.300 nan 0.000 0.589 264 I N 0.896 121.495 120.570 0.048 0.000 2.365 264 I HA 0.271 4.443 4.170 0.002 0.000 0.291 264 I C -0.350 176.013 176.117 0.410 0.000 1.004 264 I CA -0.687 60.716 61.300 0.173 0.000 1.311 264 I CB 0.804 38.831 38.000 0.043 0.000 1.401 264 I HN -0.177 nan 8.210 nan 0.000 0.491 265 I N 5.170 125.942 120.570 0.337 0.000 2.396 265 I HA 0.385 4.557 4.170 0.002 0.000 0.289 265 I C 0.926 177.223 176.117 0.301 0.000 1.056 265 I CA 0.771 62.272 61.300 0.335 0.000 1.365 265 I CB 0.801 38.937 38.000 0.226 0.000 1.407 265 I HN 0.798 nan 8.210 nan 0.000 0.509 266 G N 3.539 112.368 108.800 0.048 0.000 2.597 266 G HA2 0.571 4.532 3.960 0.002 0.000 0.317 266 G HA3 0.571 4.532 3.960 0.002 0.000 0.317 266 G C -1.026 173.633 174.900 -0.401 0.000 1.230 266 G CA -0.496 44.236 45.100 -0.614 0.000 0.996 266 G HN 0.482 nan 8.290 nan 0.000 0.490 267 S N -1.907 113.602 115.700 -0.319 0.000 2.608 267 S HA 0.576 5.048 4.470 0.002 0.000 0.291 267 S C 0.766 175.388 174.600 0.035 0.000 1.146 267 S CA 0.215 58.391 58.200 -0.040 0.000 1.043 267 S CB 1.444 64.743 63.200 0.164 0.000 1.037 267 S HN 1.168 nan 8.310 nan 0.000 0.520 268 T N 0.529 115.184 114.554 0.169 0.000 3.393 268 T HA 0.320 4.671 4.350 0.002 0.000 0.298 268 T C -0.361 174.442 174.700 0.172 0.000 1.004 268 T CA -0.607 61.707 62.100 0.356 0.000 0.956 268 T CB -0.463 68.521 68.868 0.194 0.000 1.182 268 T HN 0.448 nan 8.240 nan 0.000 0.497 269 N N 2.260 120.991 118.700 0.051 0.000 2.706 269 N HA 0.388 5.129 4.740 0.002 0.000 0.240 269 N C -2.507 172.846 175.510 -0.261 0.000 1.039 269 N CA -2.309 50.653 53.050 -0.146 0.000 0.888 269 N CB 2.036 40.423 38.487 -0.167 0.000 1.128 269 N HN 0.026 nan 8.380 nan 0.000 0.512 270 P HA 0.086 nan 4.420 nan 0.000 0.242 270 P C -0.041 177.096 177.300 -0.272 0.000 1.197 270 P CA 0.685 63.356 63.100 -0.715 0.000 0.765 270 P CB 0.436 31.533 31.700 -1.005 0.000 0.936 271 D N -0.500 119.781 120.400 -0.199 0.000 2.339 271 D HA 0.049 4.690 4.640 0.002 0.000 0.217 271 D C 0.951 177.217 176.300 -0.057 0.000 1.050 271 D CA 0.303 54.237 54.000 -0.109 0.000 0.856 271 D CB 0.495 41.233 40.800 -0.103 0.000 0.922 271 D HN 0.255 nan 8.370 nan 0.000 0.518 272 I N -0.969 119.577 120.570 -0.041 0.000 2.562 272 I HA 0.405 4.576 4.170 0.002 0.000 0.301 272 I C 0.013 176.238 176.117 0.181 0.000 1.003 272 I CA -0.893 60.426 61.300 0.032 0.000 1.127 272 I CB 1.689 39.635 38.000 -0.091 0.000 1.304 272 I HN -0.291 nan 8.210 nan 0.000 0.446 273 Q N 5.724 125.667 119.800 0.238 0.000 2.474 273 Q HA 0.303 4.645 4.340 0.002 0.000 0.256 273 Q C -2.285 173.953 176.000 0.397 0.000 1.048 273 Q CA -0.871 55.082 55.803 0.249 0.000 0.922 273 Q CB 0.593 29.439 28.738 0.181 0.000 1.288 273 Q HN 0.516 nan 8.270 nan 0.000 0.484 274 P HA -0.021 nan 4.420 nan 0.000 0.274 274 P C 0.009 177.198 177.300 -0.185 0.000 1.231 274 P CA 0.126 63.274 63.100 0.079 0.000 0.790 274 P CB 0.761 32.485 31.700 0.040 0.000 0.951 275 L N 1.703 122.557 121.223 -0.615 0.000 1.989 275 L HA -0.277 4.065 4.340 0.002 0.000 0.211 275 L C 2.488 179.154 176.870 -0.340 0.000 1.071 275 L CA 2.132 56.536 54.840 -0.727 0.000 0.749 275 L CB -1.175 40.346 42.059 -0.897 0.000 0.890 275 L HN 0.426 nan 8.230 nan 0.000 0.431 276 N N 0.055 118.601 118.700 -0.257 0.000 2.058 276 N HA -0.295 4.446 4.740 0.002 0.000 0.200 276 N C 1.324 176.766 175.510 -0.114 0.000 1.033 276 N CA 2.303 55.254 53.050 -0.165 0.000 0.880 276 N CB -0.256 38.152 38.487 -0.132 0.000 1.069 276 N HN 0.509 nan 8.380 nan 0.000 0.461 277 D N -0.358 119.992 120.400 -0.083 0.000 2.116 277 D HA -0.174 4.467 4.640 0.002 0.000 0.193 277 D C 1.882 178.156 176.300 -0.043 0.000 0.998 277 D CA 1.177 55.149 54.000 -0.047 0.000 0.836 277 D CB -0.631 40.156 40.800 -0.022 0.000 0.951 277 D HN 0.211 nan 8.370 nan 0.000 0.449 278 L N -0.064 121.129 121.223 -0.050 0.000 1.956 278 L HA -0.166 4.176 4.340 0.002 0.000 0.216 278 L C 2.553 179.397 176.870 -0.043 0.000 1.073 278 L CA 1.539 56.362 54.840 -0.029 0.000 0.762 278 L CB -1.126 40.923 42.059 -0.018 0.000 0.889 278 L HN 0.088 nan 8.230 nan 0.000 0.433 279 M N -0.841 118.709 119.600 -0.083 0.000 2.082 279 M HA -0.196 4.285 4.480 0.002 0.000 0.258 279 M C 2.419 178.686 176.300 -0.055 0.000 1.071 279 M CA 1.499 56.755 55.300 -0.074 0.000 1.103 279 M CB -1.261 31.274 32.600 -0.108 0.000 1.307 279 M HN 0.105 nan 8.290 nan 0.000 0.409 280 V N 0.757 120.633 119.914 -0.063 0.000 2.226 280 V HA -0.392 3.730 4.120 0.002 0.000 0.254 280 V C 2.510 178.585 176.094 -0.032 0.000 1.065 280 V CA 2.563 64.834 62.300 -0.049 0.000 1.039 280 V CB -0.690 31.103 31.823 -0.049 0.000 0.653 280 V HN 0.446 nan 8.190 nan 0.000 0.450 281 M N -0.389 119.196 119.600 -0.025 0.000 2.255 281 M HA -0.247 4.235 4.480 0.002 0.000 0.260 281 M C 2.319 178.612 176.300 -0.012 0.000 1.069 281 M CA 2.673 57.965 55.300 -0.013 0.000 1.089 281 M CB -0.875 31.722 32.600 -0.006 0.000 1.269 281 M HN 0.393 nan 8.290 nan 0.000 0.434 282 A N -0.412 122.402 122.820 -0.010 0.000 1.985 282 A HA -0.296 4.026 4.320 0.002 0.000 0.223 282 A C 2.044 179.621 177.584 -0.011 0.000 1.189 282 A CA 2.324 54.357 52.037 -0.007 0.000 0.658 282 A CB -1.000 17.996 19.000 -0.006 0.000 0.820 282 A HN 0.640 nan 8.150 nan 0.000 0.464 283 E N -1.068 119.121 120.200 -0.018 0.000 2.047 283 E HA -0.198 4.154 4.350 0.002 0.000 0.191 283 E C 2.359 178.950 176.600 -0.014 0.000 0.987 283 E CA 1.265 57.654 56.400 -0.019 0.000 0.799 283 E CB -0.133 29.552 29.700 -0.027 0.000 0.752 283 E HN 0.684 nan 8.360 nan 0.000 0.449 284 Q N 0.278 120.070 119.800 -0.014 0.000 1.942 284 Q HA -0.071 4.271 4.340 0.002 0.000 0.203 284 Q C 1.088 177.084 176.000 -0.007 0.000 0.987 284 Q CA 1.172 56.968 55.803 -0.010 0.000 0.844 284 Q CB -0.774 27.958 28.738 -0.009 0.000 0.911 284 Q HN 0.111 nan 8.270 nan 0.000 0.423 285 A N 1.087 123.904 122.820 -0.005 0.000 2.915 285 A HA 0.506 4.828 4.320 0.002 0.000 0.292 285 A C 1.010 178.593 177.584 -0.001 0.000 1.632 285 A CA 0.545 52.581 52.037 -0.002 0.000 1.337 285 A CB -1.180 17.820 19.000 0.000 0.000 1.111 285 A HN 0.454 nan 8.150 nan 0.000 0.569 286 G N 1.474 110.273 108.800 -0.002 0.000 2.629 286 G HA2 -0.317 3.645 3.960 0.002 0.000 0.313 286 G HA3 -0.317 3.645 3.960 0.002 0.000 0.313 286 G C 0.379 175.279 174.900 -0.001 0.000 1.217 286 G CA 0.500 45.599 45.100 -0.001 0.000 0.994 286 G HN 1.545 nan 8.290 nan 0.000 0.549 287 K N -0.083 120.318 120.400 0.001 0.000 4.387 287 K HA -0.155 4.166 4.320 0.002 0.000 0.290 287 K C 0.935 177.535 176.600 0.001 0.000 0.936 287 K CA 1.196 57.485 56.287 0.003 0.000 0.890 287 K CB -1.363 31.139 32.500 0.003 0.000 1.617 287 K HN 0.831 nan 8.250 nan 0.000 0.437 288 N N -0.230 118.470 118.700 0.002 0.000 1.089 288 N HA -0.306 4.436 4.740 0.002 0.000 0.140 288 N C 1.568 177.078 175.510 -0.001 0.000 0.342 288 N CA 2.807 55.858 53.050 0.001 0.000 0.862 288 N CB -0.584 37.905 38.487 0.003 0.000 1.330 288 N HN 0.602 nan 8.380 nan 0.000 1.241 289 G N -2.469 106.332 108.800 0.001 0.000 2.868 289 G HA2 0.424 4.385 3.960 0.002 0.000 0.201 289 G HA3 0.424 4.385 3.960 0.002 0.000 0.201 289 G C 1.196 176.097 174.900 0.003 0.000 1.130 289 G CA 0.893 45.993 45.100 -0.000 0.000 0.777 289 G HN 0.645 nan 8.290 nan 0.000 0.680 290 A N 1.304 124.128 122.820 0.007 0.000 1.849 290 A HA -0.128 4.193 4.320 0.002 0.000 0.216 290 A C 1.884 179.476 177.584 0.013 0.000 1.225 290 A CA 2.581 54.625 52.037 0.011 0.000 0.653 290 A CB -1.151 17.857 19.000 0.012 0.000 0.844 290 A HN 0.395 nan 8.150 nan 0.000 0.453 291 E N -0.739 119.468 120.200 0.012 0.000 2.330 291 E HA -0.317 4.035 4.350 0.002 0.000 0.239 291 E C 1.747 178.357 176.600 0.017 0.000 1.097 291 E CA 2.366 58.776 56.400 0.015 0.000 1.031 291 E CB -0.648 29.059 29.700 0.012 0.000 0.885 291 E HN 0.549 nan 8.360 nan 0.000 0.479 292 L N -0.190 121.038 121.223 0.009 0.000 1.976 292 L HA -0.337 4.005 4.340 0.002 0.000 0.223 292 L C 2.794 179.670 176.870 0.011 0.000 1.081 292 L CA 1.888 56.729 54.840 0.003 0.000 0.784 292 L CB -0.703 41.352 42.059 -0.007 0.000 0.896 292 L HN 0.274 nan 8.230 nan 0.000 0.438 293 Q N -0.357 119.450 119.800 0.012 0.000 2.112 293 Q HA -0.246 4.095 4.340 0.002 0.000 0.206 293 Q C 2.264 178.285 176.000 0.035 0.000 0.987 293 Q CA 2.133 57.948 55.803 0.021 0.000 0.858 293 Q CB -0.498 28.252 28.738 0.019 0.000 0.905 293 Q HN 0.568 nan 8.270 nan 0.000 0.420 294 A N 0.733 123.573 122.820 0.033 0.000 1.842 294 A HA -0.239 4.083 4.320 0.002 0.000 0.217 294 A C 2.090 179.710 177.584 0.060 0.000 1.206 294 A CA 2.094 54.156 52.037 0.041 0.000 0.630 294 A CB -1.004 18.016 19.000 0.033 0.000 0.839 294 A HN 0.378 nan 8.150 nan 0.000 0.447 295 I N 0.219 120.823 120.570 0.058 0.000 2.399 295 I HA -0.269 3.903 4.170 0.002 0.000 0.254 295 I C 2.320 178.511 176.117 0.124 0.000 1.146 295 I CA 2.028 63.378 61.300 0.083 0.000 1.412 295 I CB -0.499 37.537 38.000 0.060 0.000 1.076 295 I HN 0.677 nan 8.210 nan 0.000 0.432 296 E N 0.889 121.142 120.200 0.089 0.000 2.051 296 E HA -0.187 4.164 4.350 0.002 0.000 0.189 296 E C 1.649 178.352 176.600 0.171 0.000 0.979 296 E CA 1.218 57.680 56.400 0.103 0.000 0.803 296 E CB -0.059 29.663 29.700 0.036 0.000 0.761 296 E HN 0.453 nan 8.360 nan 0.000 0.451 297 D N 0.879 121.351 120.400 0.120 0.000 2.149 297 D HA -0.231 4.410 4.640 0.002 0.000 0.198 297 D C 1.830 178.202 176.300 0.120 0.000 0.990 297 D CA 1.479 55.546 54.000 0.111 0.000 0.839 297 D CB -0.213 40.630 40.800 0.072 0.000 0.948 297 D HN 0.534 nan 8.370 nan 0.000 0.460 298 E N 0.278 120.551 120.200 0.121 0.000 2.016 298 E HA -0.177 4.175 4.350 0.002 0.000 0.190 298 E C 2.132 178.800 176.600 0.113 0.000 0.985 298 E CA 0.450 56.904 56.400 0.090 0.000 0.802 298 E CB -0.628 29.116 29.700 0.075 0.000 0.762 298 E HN 0.302 nan 8.360 nan 0.000 0.448 299 W N 1.349 122.657 121.300 0.013 0.000 2.316 299 W HA -0.209 4.452 4.660 0.002 0.000 0.279 299 W C 1.604 178.135 176.519 0.020 0.000 1.208 299 W CA 1.529 58.883 57.345 0.015 0.000 1.182 299 W CB 0.072 29.540 29.460 0.014 0.000 1.134 299 W HN 0.160 nan 8.180 nan 0.000 0.560 300 L N -0.701 120.741 121.223 0.366 0.000 2.357 300 L HA 0.138 4.479 4.340 0.002 0.000 0.211 300 L C 2.527 179.401 176.870 0.006 0.000 1.075 300 L CA 0.719 55.727 54.840 0.279 0.000 0.830 300 L CB -0.881 41.380 42.059 0.338 0.000 0.996 300 L HN -0.009 nan 8.230 nan 0.000 0.467 301 A N -0.561 122.259 122.820 -0.000 0.000 2.167 301 A HA -0.061 4.261 4.320 0.002 0.000 0.214 301 A C 2.223 179.745 177.584 -0.102 0.000 1.151 301 A CA 0.898 52.917 52.037 -0.030 0.000 0.735 301 A CB -0.051 18.949 19.000 0.000 0.000 0.802 301 A HN 0.198 nan 8.150 nan 0.000 0.467 302 K N -0.731 119.548 120.400 -0.201 0.000 2.172 302 K HA 0.187 4.508 4.320 0.002 0.000 0.203 302 K C 2.072 178.465 176.600 -0.345 0.000 1.040 302 K CA 0.727 56.863 56.287 -0.251 0.000 0.974 302 K CB -0.151 32.185 32.500 -0.273 0.000 0.857 302 K HN 0.329 nan 8.250 nan 0.000 0.464 303 A N 1.433 123.877 122.820 -0.626 0.000 2.255 303 A HA -0.076 4.245 4.320 0.002 0.000 0.218 303 A C 0.954 178.388 177.584 -0.251 0.000 1.175 303 A CA 1.222 52.889 52.037 -0.616 0.000 0.682 303 A CB -1.240 16.996 19.000 -1.274 0.000 0.784 303 A HN 0.481 nan 8.150 nan 0.000 0.482 304 G N -0.903 107.799 108.800 -0.164 0.000 2.222 304 G HA2 -0.072 3.889 3.960 0.002 0.000 0.234 304 G HA3 -0.072 3.889 3.960 0.002 0.000 0.234 304 G C -0.426 174.468 174.900 -0.009 0.000 0.698 304 G CA 0.146 45.210 45.100 -0.060 0.000 1.094 304 G HN 0.330 nan 8.290 nan 0.000 0.316 305 L N 2.567 123.804 121.223 0.023 0.000 2.334 305 L HA 0.794 5.135 4.340 0.002 0.000 0.275 305 L C 0.763 177.696 176.870 0.104 0.000 1.036 305 L CA -0.437 54.445 54.840 0.069 0.000 0.807 305 L CB 1.493 43.615 42.059 0.105 0.000 1.231 305 L HN 0.794 nan 8.230 nan 0.000 0.438 306 K N 2.132 122.631 120.400 0.164 0.000 2.491 306 K HA 0.450 4.772 4.320 0.002 0.000 0.275 306 K C -1.324 175.472 176.600 0.327 0.000 0.982 306 K CA -0.781 55.622 56.287 0.193 0.000 0.794 306 K CB 0.910 33.504 32.500 0.156 0.000 1.488 306 K HN 0.085 nan 8.250 nan 0.000 0.360 307 L N 1.810 123.200 121.223 0.278 0.000 3.047 307 L HA 0.269 4.611 4.340 0.002 0.000 0.242 307 L C 0.574 177.629 176.870 0.308 0.000 1.315 307 L CA 0.078 55.113 54.840 0.324 0.000 1.042 307 L CB -0.902 41.231 42.059 0.122 0.000 1.420 307 L HN 0.768 nan 8.230 nan 0.000 0.517 308 F N 0.684 120.734 119.950 0.167 0.000 2.120 308 F HA -0.593 3.935 4.527 0.002 0.000 0.325 308 F C 2.107 177.875 175.800 -0.053 0.000 1.304 308 F CA 2.392 60.240 58.000 -0.253 0.000 1.952 308 F CB -0.753 37.773 39.000 -0.790 0.000 0.712 308 F HN 0.512 nan 8.300 nan 0.000 0.214 309 N N -0.010 118.772 118.700 0.137 0.000 2.228 309 N HA -0.294 4.448 4.740 0.002 0.000 0.199 309 N C 1.049 176.572 175.510 0.022 0.000 0.985 309 N CA 1.692 54.829 53.050 0.145 0.000 0.909 309 N CB -0.329 38.242 38.487 0.140 0.000 1.020 309 N HN 0.535 nan 8.380 nan 0.000 0.472 310 D N 0.011 120.419 120.400 0.012 0.000 2.110 310 D HA 0.020 4.662 4.640 0.002 0.000 0.202 310 D C 1.991 178.263 176.300 -0.047 0.000 0.975 310 D CA 0.969 54.971 54.000 0.003 0.000 0.839 310 D CB -0.605 40.221 40.800 0.042 0.000 0.996 310 D HN 0.248 nan 8.370 nan 0.000 0.464 311 A N 1.023 123.820 122.820 -0.039 0.000 1.863 311 A HA -0.243 4.079 4.320 0.002 0.000 0.218 311 A C 2.528 179.980 177.584 -0.221 0.000 1.233 311 A CA 2.198 54.191 52.037 -0.074 0.000 0.655 311 A CB -1.203 17.794 19.000 -0.004 0.000 0.839 311 A HN 0.139 nan 8.150 nan 0.000 0.454 312 V N -0.669 118.965 119.914 -0.467 0.000 2.363 312 V HA -0.292 3.830 4.120 0.002 0.000 0.254 312 V C 2.552 178.432 176.094 -0.357 0.000 1.074 312 V CA 2.239 64.193 62.300 -0.576 0.000 1.069 312 V CB -0.617 30.604 31.823 -1.002 0.000 0.659 312 V HN 0.409 nan 8.190 nan 0.000 0.455 313 V N -0.570 119.217 119.914 -0.212 0.000 2.323 313 V HA -0.201 3.921 4.120 0.002 0.000 0.244 313 V C 2.114 178.153 176.094 -0.091 0.000 1.041 313 V CA 2.101 64.335 62.300 -0.111 0.000 1.025 313 V CB -0.575 31.225 31.823 -0.038 0.000 0.656 313 V HN 0.559 nan 8.190 nan 0.000 0.451 314 D N 0.614 120.968 120.400 -0.077 0.000 2.205 314 D HA -0.257 4.384 4.640 0.002 0.000 0.190 314 D C 2.192 178.450 176.300 -0.070 0.000 1.002 314 D CA 2.119 56.086 54.000 -0.054 0.000 0.848 314 D CB -0.652 40.124 40.800 -0.040 0.000 0.975 314 D HN 0.381 nan 8.370 nan 0.000 0.449 315 A N 0.722 123.485 122.820 -0.095 0.000 1.887 315 A HA -0.334 3.987 4.320 0.002 0.000 0.225 315 A C 2.122 179.652 177.584 -0.090 0.000 1.464 315 A CA 2.632 54.609 52.037 -0.100 0.000 0.717 315 A CB -1.188 17.724 19.000 -0.147 0.000 0.848 315 A HN 0.246 nan 8.150 nan 0.000 0.477 316 I N 0.608 121.114 120.570 -0.108 0.000 2.074 316 I HA -0.300 3.871 4.170 0.002 0.000 0.238 316 I C 1.938 178.022 176.117 -0.054 0.000 1.037 316 I CA 1.920 63.172 61.300 -0.081 0.000 1.301 316 I CB -1.908 36.047 38.000 -0.075 0.000 1.016 316 I HN 0.366 nan 8.210 nan 0.000 0.400 317 N N 0.911 119.583 118.700 -0.047 0.000 2.417 317 N HA -0.180 4.561 4.740 0.002 0.000 0.187 317 N C 1.055 176.547 175.510 -0.030 0.000 1.027 317 N CA 0.911 53.942 53.050 -0.033 0.000 0.891 317 N CB -0.516 37.955 38.487 -0.027 0.000 0.956 317 N HN 0.581 nan 8.380 nan 0.000 0.442 318 N N -0.571 118.108 118.700 -0.035 0.000 2.234 318 N HA 0.043 4.784 4.740 0.002 0.000 0.227 318 N C -0.646 174.845 175.510 -0.031 0.000 1.151 318 N CA -0.037 52.995 53.050 -0.030 0.000 0.865 318 N CB 0.717 39.186 38.487 -0.030 0.000 1.066 318 N HN -0.068 nan 8.380 nan 0.000 0.515 319 S N 1.289 116.969 115.700 -0.033 0.000 2.509 319 S HA 0.381 4.853 4.470 0.002 0.000 0.297 319 S C -2.043 172.541 174.600 -0.026 0.000 1.118 319 S CA -1.670 56.510 58.200 -0.032 0.000 1.074 319 S CB 1.440 64.616 63.200 -0.040 0.000 1.038 319 S HN 0.026 nan 8.310 nan 0.000 0.498 320 P HA 0.122 nan 4.420 nan 0.000 0.252 320 P C -0.011 177.277 177.300 -0.019 0.000 1.265 320 P CA 0.014 63.103 63.100 -0.019 0.000 0.775 320 P CB -0.131 31.559 31.700 -0.017 0.000 1.128 321 L N 2.285 123.495 121.223 -0.022 0.000 2.453 321 L HA 0.175 4.517 4.340 0.002 0.000 0.272 321 L C -1.811 175.048 176.870 -0.019 0.000 1.182 321 L CA -1.201 53.626 54.840 -0.022 0.000 0.858 321 L CB 0.505 42.547 42.059 -0.029 0.000 1.120 321 L HN -0.028 nan 8.230 nan 0.000 0.474 322 P HA 0.309 nan 4.420 nan 0.000 0.289 322 P C -1.088 176.205 177.300 -0.012 0.000 1.293 322 P CA -0.620 62.472 63.100 -0.013 0.000 0.897 322 P CB 1.304 32.998 31.700 -0.011 0.000 1.166 323 N N -0.704 117.991 118.700 -0.010 0.000 2.861 323 N HA -0.143 4.599 4.740 0.002 0.000 0.247 323 N C 0.510 176.016 175.510 -0.008 0.000 1.117 323 N CA 0.617 53.663 53.050 -0.007 0.000 0.703 323 N CB -1.781 36.703 38.487 -0.006 0.000 1.052 323 N HN 0.398 nan 8.380 nan 0.000 0.555 324 K N 1.211 121.605 120.400 -0.010 0.000 1.990 324 K HA -0.202 4.119 4.320 0.002 0.000 0.225 324 K C 1.645 178.243 176.600 -0.004 0.000 1.053 324 K CA 1.814 58.095 56.287 -0.011 0.000 0.982 324 K CB -0.174 32.318 32.500 -0.013 0.000 0.734 324 K HN 0.282 nan 8.250 nan 0.000 0.448 325 K N -0.085 120.314 120.400 -0.002 0.000 2.066 325 K HA -0.327 3.995 4.320 0.002 0.000 0.221 325 K C 2.210 178.814 176.600 0.006 0.000 1.056 325 K CA 1.918 58.207 56.287 0.003 0.000 0.950 325 K CB -0.533 31.968 32.500 0.001 0.000 0.726 325 K HN 0.328 nan 8.250 nan 0.000 0.456 326 A N 1.083 123.905 122.820 0.004 0.000 1.896 326 A HA -0.283 4.038 4.320 0.002 0.000 0.220 326 A C 2.297 179.889 177.584 0.013 0.000 1.206 326 A CA 2.618 54.659 52.037 0.006 0.000 0.647 326 A CB -1.016 17.986 19.000 0.003 0.000 0.828 326 A HN 0.506 nan 8.150 nan 0.000 0.455 327 A N -0.265 122.561 122.820 0.010 0.000 1.830 327 A HA -0.072 4.250 4.320 0.002 0.000 0.214 327 A C 1.881 179.492 177.584 0.045 0.000 1.218 327 A CA 1.895 53.942 52.037 0.017 0.000 0.628 327 A CB -1.032 17.964 19.000 -0.006 0.000 0.860 327 A HN 0.491 nan 8.150 nan 0.000 0.454 328 I N 0.438 121.030 120.570 0.037 0.000 2.181 328 I HA -0.406 3.765 4.170 0.002 0.000 0.240 328 I C 2.353 178.527 176.117 0.094 0.000 1.006 328 I CA 2.330 63.674 61.300 0.074 0.000 1.284 328 I CB -1.097 36.926 38.000 0.039 0.000 0.990 328 I HN 0.544 nan 8.210 nan 0.000 0.408 329 E N 0.050 120.278 120.200 0.046 0.000 2.019 329 E HA -0.299 4.053 4.350 0.002 0.000 0.208 329 E C 2.187 178.803 176.600 0.027 0.000 1.030 329 E CA 1.704 58.119 56.400 0.024 0.000 0.856 329 E CB -0.323 29.384 29.700 0.011 0.000 0.781 329 E HN 0.410 nan 8.360 nan 0.000 0.471 330 K N 0.106 120.528 120.400 0.036 0.000 1.976 330 K HA -0.312 4.009 4.320 0.002 0.000 0.233 330 K C 2.143 178.781 176.600 0.062 0.000 1.032 330 K CA 2.171 58.482 56.287 0.040 0.000 1.032 330 K CB -0.819 31.709 32.500 0.048 0.000 0.733 330 K HN 0.120 nan 8.250 nan 0.000 0.448 331 Y N 1.650 121.935 120.300 -0.025 0.000 1.929 331 Y HA -0.364 4.187 4.550 0.003 0.000 0.247 331 Y C 2.212 178.099 175.900 -0.022 0.000 1.176 331 Y CA 2.217 60.301 58.100 -0.027 0.000 1.075 331 Y CB -0.951 37.482 38.460 -0.045 0.000 0.907 331 Y HN 0.190 nan 8.280 nan 0.000 0.499 332 L N -1.033 120.094 121.223 -0.161 0.000 1.991 332 L HA -0.400 3.941 4.340 0.002 0.000 0.221 332 L C 2.357 179.099 176.870 -0.213 0.000 1.079 332 L CA 2.446 57.139 54.840 -0.246 0.000 0.778 332 L CB -1.312 40.703 42.059 -0.074 0.000 0.893 332 L HN 0.371 nan 8.230 nan 0.000 0.437 333 T N -1.298 113.189 114.554 -0.113 0.000 2.614 333 T HA -0.284 4.068 4.350 0.002 0.000 0.263 333 T C 1.835 176.477 174.700 -0.097 0.000 1.055 333 T CA 1.599 63.648 62.100 -0.085 0.000 1.162 333 T CB -0.245 68.596 68.868 -0.045 0.000 0.863 333 T HN 0.276 nan 8.240 nan 0.000 0.414 334 Q N 0.745 120.496 119.800 -0.082 0.000 2.082 334 Q HA -0.169 4.172 4.340 0.002 0.000 0.211 334 Q C 2.479 178.419 176.000 -0.101 0.000 1.002 334 Q CA 2.181 57.943 55.803 -0.068 0.000 0.868 334 Q CB -0.308 28.413 28.738 -0.029 0.000 0.931 334 Q HN 0.632 nan 8.270 nan 0.000 0.414 335 S N -0.104 115.482 115.700 -0.190 0.000 2.547 335 S HA -0.075 4.397 4.470 0.002 0.000 0.235 335 S C 0.564 175.068 174.600 -0.159 0.000 0.980 335 S CA 0.070 58.143 58.200 -0.211 0.000 0.941 335 S CB -0.093 62.850 63.200 -0.429 0.000 0.763 335 S HN 0.162 nan 8.310 nan 0.000 0.532 336 K N 1.258 121.577 120.400 -0.135 0.000 2.440 336 K HA 0.230 4.551 4.320 0.002 0.000 0.275 336 K C 1.319 177.888 176.600 -0.052 0.000 1.082 336 K CA 1.030 57.264 56.287 -0.087 0.000 1.135 336 K CB -0.626 31.834 32.500 -0.066 0.000 0.864 336 K HN 0.483 nan 8.250 nan 0.000 0.479 337 G N 2.649 111.433 108.800 -0.027 0.000 2.199 337 G HA2 -0.273 3.688 3.960 0.002 0.000 0.254 337 G HA3 -0.273 3.688 3.960 0.002 0.000 0.254 337 G C -0.202 174.695 174.900 -0.004 0.000 0.982 337 G CA 0.367 45.470 45.100 0.005 0.000 0.632 337 G HN 0.507 nan 8.290 nan 0.000 0.529 338 K N 1.749 122.124 120.400 -0.041 0.000 2.120 338 K HA 0.642 4.963 4.320 0.002 0.000 0.245 338 K C 1.132 177.676 176.600 -0.094 0.000 1.024 338 K CA 0.257 56.498 56.287 -0.076 0.000 0.906 338 K CB 0.479 32.931 32.500 -0.080 0.000 1.051 338 K HN 0.347 nan 8.250 nan 0.000 0.491 339 S N 0.135 115.709 115.700 -0.211 0.000 2.617 339 S HA 0.031 4.503 4.470 0.002 0.000 0.259 339 S C 1.132 175.556 174.600 -0.293 0.000 1.301 339 S CA -0.669 57.370 58.200 -0.267 0.000 0.984 339 S CB 0.465 63.398 63.200 -0.445 0.000 0.954 339 S HN 0.678 nan 8.310 nan 0.000 0.572 340 N N 0.189 118.575 118.700 -0.523 0.000 2.083 340 N HA -0.066 4.676 4.740 0.002 0.000 0.190 340 N C 1.744 176.906 175.510 -0.580 0.000 1.047 340 N CA 0.920 53.566 53.050 -0.674 0.000 0.845 340 N CB -0.336 37.611 38.487 -0.901 0.000 1.025 340 N HN 0.538 nan 8.380 nan 0.000 0.428 341 L N 1.292 122.238 121.223 -0.463 0.000 2.085 341 L HA -0.249 4.092 4.340 0.002 0.000 0.218 341 L C 2.422 179.156 176.870 -0.227 0.000 1.080 341 L CA 1.610 56.266 54.840 -0.307 0.000 0.776 341 L CB -0.568 41.380 42.059 -0.186 0.000 0.891 341 L HN 0.390 nan 8.230 nan 0.000 0.437 342 E N -0.397 119.679 120.200 -0.207 0.000 1.996 342 E HA -0.241 4.110 4.350 0.002 0.000 0.197 342 E C 2.147 178.711 176.600 -0.059 0.000 1.002 342 E CA 1.079 57.407 56.400 -0.119 0.000 0.840 342 E CB -0.277 29.351 29.700 -0.120 0.000 0.786 342 E HN 0.474 nan 8.360 nan 0.000 0.469 343 A N 1.935 124.729 122.820 -0.043 0.000 1.935 343 A HA -0.352 3.970 4.320 0.002 0.000 0.224 343 A C 2.074 179.839 177.584 0.302 0.000 1.324 343 A CA 2.485 54.638 52.037 0.193 0.000 0.686 343 A CB -1.020 18.124 19.000 0.241 0.000 0.837 343 A HN 0.234 nan 8.150 nan 0.000 0.481 344 R N -1.080 119.446 120.500 0.044 0.000 2.153 344 R HA -0.239 4.102 4.340 0.002 0.000 0.252 344 R C 2.454 178.824 176.300 0.117 0.000 1.158 344 R CA 1.503 57.703 56.100 0.167 0.000 0.975 344 R CB -0.559 29.651 30.300 -0.150 0.000 0.871 344 R HN 0.641 nan 8.270 nan 0.000 0.450 345 A N 0.997 123.847 122.820 0.050 0.000 1.840 345 A HA -0.131 4.191 4.320 0.002 0.000 0.214 345 A C 2.112 179.731 177.584 0.060 0.000 1.198 345 A CA 1.129 53.187 52.037 0.035 0.000 0.608 345 A CB -0.441 18.564 19.000 0.009 0.000 0.839 345 A HN 0.122 nan 8.150 nan 0.000 0.443 346 I N 0.540 121.173 120.570 0.105 0.000 2.145 346 I HA -0.338 3.833 4.170 0.002 0.000 0.244 346 I C 2.858 179.033 176.117 0.097 0.000 1.075 346 I CA 1.381 62.763 61.300 0.137 0.000 1.332 346 I CB -0.683 37.468 38.000 0.251 0.000 1.033 346 I HN 0.380 nan 8.210 nan 0.000 0.410 347 A N 0.485 123.345 122.820 0.067 0.000 1.941 347 A HA -0.406 3.915 4.320 0.002 0.000 0.220 347 A C 2.320 179.825 177.584 -0.131 0.000 1.407 347 A CA 2.680 54.596 52.037 -0.202 0.000 0.766 347 A CB -1.123 17.768 19.000 -0.182 0.000 0.838 347 A HN 0.375 nan 8.150 nan 0.000 0.482 348 K N -0.910 119.449 120.400 -0.067 0.000 1.998 348 K HA -0.329 3.992 4.320 0.002 0.000 0.228 348 K C 2.177 178.755 176.600 -0.036 0.000 1.053 348 K CA 2.484 58.742 56.287 -0.047 0.000 0.988 348 K CB -0.403 32.087 32.500 -0.016 0.000 0.735 348 K HN 0.706 nan 8.250 nan 0.000 0.448 349 E N 0.336 120.528 120.200 -0.013 0.000 2.149 349 E HA -0.289 4.062 4.350 0.002 0.000 0.215 349 E C 1.819 178.412 176.600 -0.012 0.000 1.055 349 E CA 2.315 58.713 56.400 -0.004 0.000 0.870 349 E CB -0.171 29.536 29.700 0.011 0.000 0.764 349 E HN 0.212 nan 8.360 nan 0.000 0.463 350 I N 1.359 121.919 120.570 -0.017 0.000 2.054 350 I HA -0.223 3.948 4.170 0.002 0.000 0.231 350 I C 2.700 178.786 176.117 -0.051 0.000 1.052 350 I CA 1.646 62.931 61.300 -0.026 0.000 1.320 350 I CB -1.857 36.126 38.000 -0.028 0.000 1.063 350 I HN 0.387 nan 8.210 nan 0.000 0.393 351 A N -0.648 122.116 122.820 -0.093 0.000 1.865 351 A HA 0.046 4.367 4.320 0.002 0.000 0.217 351 A C 2.110 179.656 177.584 -0.063 0.000 1.191 351 A CA 2.989 54.970 52.037 -0.094 0.000 0.623 351 A CB -1.031 17.883 19.000 -0.144 0.000 0.826 351 A HN 0.787 nan 8.150 nan 0.000 0.444 352 G N -3.809 104.957 108.800 -0.056 0.000 2.336 352 G HA2 -0.087 3.875 3.960 0.002 0.000 0.194 352 G HA3 -0.087 3.875 3.960 0.002 0.000 0.194 352 G C 0.499 175.379 174.900 -0.033 0.000 0.999 352 G CA 0.655 45.732 45.100 -0.037 0.000 0.669 352 G HN 0.818 nan 8.290 nan 0.000 0.482 353 T N 0.268 114.796 114.554 -0.043 0.000 2.804 353 T HA 0.598 4.949 4.350 0.002 0.000 0.272 353 T C -1.591 173.093 174.700 -0.027 0.000 0.986 353 T CA -0.240 61.843 62.100 -0.029 0.000 0.999 353 T CB 1.440 70.293 68.868 -0.025 0.000 1.307 353 T HN 0.018 nan 8.240 nan 0.000 0.586 354 D N 2.375 122.774 120.400 -0.002 0.000 2.427 354 D HA 0.338 4.980 4.640 0.002 0.000 0.226 354 D C -0.005 176.318 176.300 0.038 0.000 1.076 354 D CA -0.473 53.538 54.000 0.019 0.000 0.849 354 D CB 0.308 41.133 40.800 0.042 0.000 1.052 354 D HN 0.268 nan 8.370 nan 0.000 0.515 355 I N 0.997 121.569 120.570 0.002 0.000 2.692 355 I HA 0.110 4.281 4.170 0.002 0.000 0.284 355 I C 0.277 176.475 176.117 0.134 0.000 1.159 355 I CA -0.731 60.575 61.300 0.010 0.000 1.423 355 I CB -0.891 37.015 38.000 -0.158 0.000 1.380 355 I HN 0.270 nan 8.210 nan 0.000 0.580 356 Y N 6.203 126.539 120.300 0.061 0.000 2.304 356 Y HA 0.546 5.097 4.550 0.003 0.000 0.328 356 Y C -1.158 174.877 175.900 0.226 0.000 1.123 356 Y CA -1.119 57.044 58.100 0.105 0.000 1.218 356 Y CB 1.104 39.595 38.460 0.053 0.000 1.207 356 Y HN 0.488 nan 8.280 nan 0.000 0.495 357 F N 6.170 125.644 119.950 -0.793 0.000 2.749 357 F HA 0.263 4.791 4.527 0.002 0.000 0.339 357 F C -2.037 173.423 175.800 -0.566 0.000 1.211 357 F CA -0.769 56.968 58.000 -0.438 0.000 1.099 357 F CB 0.977 39.984 39.000 0.012 0.000 1.359 357 F HN 0.485 nan 8.300 nan 0.000 0.549 358 D N 6.449 126.385 120.400 -0.773 0.000 2.440 358 D HA 0.211 4.853 4.640 0.002 0.000 0.252 358 D C -0.727 175.446 176.300 -0.212 0.000 1.180 358 D CA -0.314 53.448 54.000 -0.395 0.000 0.894 358 D CB 0.548 41.255 40.800 -0.156 0.000 1.111 358 D HN 0.502 nan 8.370 nan 0.000 0.544 359 W N 5.176 126.365 121.300 -0.186 0.000 2.708 359 W HA 0.444 5.106 4.660 0.002 0.000 0.440 359 W C -0.423 176.247 176.519 0.251 0.000 0.688 359 W CA -0.810 56.546 57.345 0.018 0.000 2.213 359 W CB -0.399 29.173 29.460 0.187 0.000 1.209 359 W HN 0.293 nan 8.180 nan 0.000 0.783 360 E N -0.459 120.018 120.200 0.461 0.000 2.633 360 E HA 0.118 4.469 4.350 0.002 0.000 0.214 360 E C 1.684 178.376 176.600 0.154 0.000 0.898 360 E CA 0.570 57.187 56.400 0.362 0.000 1.422 360 E CB 0.202 30.122 29.700 0.366 0.000 1.398 360 E HN 0.247 nan 8.360 nan 0.000 0.752 361 A N 2.124 125.045 122.820 0.169 0.000 2.167 361 A HA 0.058 4.380 4.320 0.002 0.000 0.214 361 A C -0.822 176.739 177.584 -0.038 0.000 1.151 361 A CA 0.714 52.823 52.037 0.120 0.000 0.735 361 A CB -0.540 18.643 19.000 0.306 0.000 0.802 361 A HN 0.061 nan 8.150 nan 0.000 0.467 362 P HA 0.106 nan 4.420 nan 0.000 0.252 362 P C 0.459 177.704 177.300 -0.092 0.000 1.211 362 P CA -0.206 62.896 63.100 0.004 0.000 0.824 362 P CB 0.170 32.010 31.700 0.234 0.000 1.077 363 R N 0.871 121.309 120.500 -0.104 0.000 2.598 363 R HA 0.065 4.407 4.340 0.002 0.000 0.266 363 R C 0.934 177.104 176.300 -0.216 0.000 0.977 363 R CA 0.982 56.947 56.100 -0.225 0.000 1.097 363 R CB -0.192 29.915 30.300 -0.322 0.000 0.911 363 R HN 0.184 nan 8.270 nan 0.000 0.419 364 T N -0.472 113.961 114.554 -0.202 0.000 2.770 364 T HA 0.166 4.518 4.350 0.002 0.000 0.281 364 T C 1.307 175.854 174.700 -0.254 0.000 0.981 364 T CA -0.739 61.245 62.100 -0.193 0.000 0.955 364 T CB 0.910 69.691 68.868 -0.144 0.000 1.060 364 T HN 0.467 nan 8.240 nan 0.000 0.531 365 R N 0.673 121.042 120.500 -0.218 0.000 2.133 365 R HA -0.126 4.215 4.340 0.002 0.000 0.247 365 R C 1.744 177.884 176.300 -0.266 0.000 1.151 365 R CA 1.897 57.874 56.100 -0.204 0.000 0.971 365 R CB -0.555 29.653 30.300 -0.153 0.000 0.866 365 R HN 0.755 nan 8.270 nan 0.000 0.447 366 E N -1.098 118.858 120.200 -0.408 0.000 2.476 366 E HA 0.142 4.493 4.350 0.002 0.000 0.191 366 E C 0.779 176.966 176.600 -0.687 0.000 1.064 366 E CA 0.554 56.603 56.400 -0.585 0.000 0.866 366 E CB 0.308 29.497 29.700 -0.850 0.000 0.952 366 E HN 0.463 nan 8.360 nan 0.000 0.492 367 G N 0.392 108.883 108.800 -0.514 0.000 2.182 367 G HA2 -0.284 3.677 3.960 0.002 0.000 0.248 367 G HA3 -0.284 3.677 3.960 0.002 0.000 0.248 367 G C -0.569 174.083 174.900 -0.413 0.000 1.042 367 G CA -0.253 44.605 45.100 -0.402 0.000 0.775 367 G HN 0.153 nan 8.290 nan 0.000 0.501 368 Y N -0.827 119.288 120.300 -0.309 0.000 2.403 368 Y HA 0.687 5.238 4.550 0.002 0.000 0.323 368 Y C 0.779 176.424 175.900 -0.425 0.000 1.226 368 Y CA -2.004 55.912 58.100 -0.307 0.000 1.235 368 Y CB 0.616 38.998 38.460 -0.129 0.000 1.248 368 Y HN 0.194 nan 8.280 nan 0.000 0.489 369 Y N 1.130 121.520 120.300 0.151 0.000 2.320 369 Y HA 0.425 4.977 4.550 0.002 0.000 0.324 369 Y C 0.450 176.421 175.900 0.118 0.000 1.190 369 Y CA -1.008 57.138 58.100 0.076 0.000 1.215 369 Y CB 0.774 39.217 38.460 -0.028 0.000 1.221 369 Y HN 0.254 nan 8.280 nan 0.000 0.486 370 R N 2.202 122.872 120.500 0.284 0.000 2.442 370 R HA 0.144 4.485 4.340 0.002 0.000 0.291 370 R C -1.324 175.167 176.300 0.318 0.000 1.069 370 R CA -0.312 55.940 56.100 0.253 0.000 1.022 370 R CB -0.042 30.395 30.300 0.228 0.000 0.976 370 R HN 0.734 nan 8.270 nan 0.000 0.443 371 Y N 0.391 120.771 120.300 0.133 0.000 2.524 371 Y HA 0.177 4.728 4.550 0.002 0.000 0.347 371 Y C -0.550 175.436 175.900 0.143 0.000 1.005 371 Y CA -0.957 57.222 58.100 0.133 0.000 1.025 371 Y CB 2.189 40.694 38.460 0.076 0.000 1.275 371 Y HN 0.424 nan 8.280 nan 0.000 0.460 372 Q N 3.178 122.908 119.800 -0.116 0.000 2.466 372 Q HA 0.475 4.817 4.340 0.002 0.000 0.242 372 Q C -0.005 176.054 176.000 0.098 0.000 1.046 372 Q CA -0.303 55.520 55.803 0.033 0.000 0.841 372 Q CB 0.735 29.497 28.738 0.039 0.000 1.193 372 Q HN 0.887 nan 8.270 nan 0.000 0.508 373 G N 1.709 110.615 108.800 0.177 0.000 2.647 373 G HA2 0.497 4.458 3.960 0.002 0.000 0.271 373 G HA3 0.497 4.458 3.960 0.002 0.000 0.271 373 G C 0.021 174.997 174.900 0.127 0.000 1.300 373 G CA 0.113 45.312 45.100 0.165 0.000 0.997 373 G HN 1.153 nan 8.290 nan 0.000 0.533 374 G N -2.922 105.934 108.800 0.093 0.000 2.484 374 G HA2 0.215 4.176 3.960 0.002 0.000 0.685 374 G HA3 0.215 4.176 3.960 0.002 0.000 0.685 374 G C 0.632 175.596 174.900 0.107 0.000 1.294 374 G CA 0.330 45.487 45.100 0.096 0.000 0.879 374 G HN 1.040 nan 8.290 nan 0.000 0.646 375 T N 0.335 114.960 114.554 0.118 0.000 2.653 375 T HA -0.304 4.048 4.350 0.002 0.000 0.267 375 T C 2.371 177.187 174.700 0.193 0.000 1.037 375 T CA 2.683 64.888 62.100 0.175 0.000 1.159 375 T CB -0.239 68.738 68.868 0.181 0.000 0.859 375 T HN 0.601 nan 8.240 nan 0.000 0.449 376 Q N -0.107 119.802 119.800 0.182 0.000 2.061 376 Q HA -0.077 4.265 4.340 0.002 0.000 0.204 376 Q C 2.574 178.671 176.000 0.162 0.000 0.984 376 Q CA 1.430 57.364 55.803 0.217 0.000 0.846 376 Q CB -1.157 27.758 28.738 0.294 0.000 0.902 376 Q HN 0.613 nan 8.270 nan 0.000 0.421 377 C N -0.481 118.872 119.300 0.088 0.000 2.393 377 C HA -0.207 4.254 4.460 0.002 0.000 0.276 377 C C 2.625 177.521 174.990 -0.157 0.000 1.215 377 C CA 0.975 59.811 59.018 -0.304 0.000 1.743 377 C CB -1.347 26.306 27.740 -0.145 0.000 2.044 377 C HN 0.639 nan 8.230 nan 0.000 0.464 378 A N 0.933 123.771 122.820 0.030 0.000 1.859 378 A HA -0.188 4.133 4.320 0.002 0.000 0.218 378 A C 2.014 179.746 177.584 0.247 0.000 1.209 378 A CA 2.357 54.488 52.037 0.157 0.000 0.639 378 A CB -0.906 18.242 19.000 0.247 0.000 0.835 378 A HN 0.655 nan 8.150 nan 0.000 0.450 379 I N -0.023 120.699 120.570 0.253 0.000 2.335 379 I HA -0.279 3.893 4.170 0.002 0.000 0.251 379 I C 2.373 178.470 176.117 -0.033 0.000 1.129 379 I CA 1.915 63.220 61.300 0.009 0.000 1.402 379 I CB -1.073 36.888 38.000 -0.065 0.000 1.069 379 I HN 0.540 nan 8.210 nan 0.000 0.424 380 N N 1.775 120.448 118.700 -0.045 0.000 2.025 380 N HA -0.214 4.527 4.740 0.002 0.000 0.194 380 N C 2.003 177.413 175.510 -0.167 0.000 1.044 380 N CA 1.839 54.835 53.050 -0.090 0.000 0.851 380 N CB -0.084 38.286 38.487 -0.195 0.000 1.036 380 N HN 0.248 nan 8.380 nan 0.000 0.422 381 R N 0.125 120.453 120.500 -0.287 0.000 2.061 381 R HA 0.042 4.384 4.340 0.002 0.000 0.230 381 R C 2.384 178.291 176.300 -0.655 0.000 1.140 381 R CA 1.180 56.919 56.100 -0.601 0.000 0.940 381 R CB -0.937 28.951 30.300 -0.686 0.000 0.839 381 R HN 0.309 nan 8.270 nan 0.000 0.429 382 A N 1.387 124.035 122.820 -0.286 0.000 1.906 382 A HA -0.258 4.063 4.320 0.002 0.000 0.222 382 A C 2.437 180.035 177.584 0.024 0.000 1.282 382 A CA 2.639 54.677 52.037 0.001 0.000 0.675 382 A CB -1.213 17.865 19.000 0.130 0.000 0.838 382 A HN 0.182 nan 8.150 nan 0.000 0.469 383 V N -0.671 119.270 119.914 0.046 0.000 2.568 383 V HA -0.220 3.901 4.120 0.002 0.000 0.253 383 V C 2.843 179.134 176.094 0.329 0.000 1.072 383 V CA 2.107 64.573 62.300 0.278 0.000 1.084 383 V CB -1.382 30.542 31.823 0.168 0.000 0.676 383 V HN 0.720 nan 8.190 nan 0.000 0.469 384 A N -1.380 121.496 122.820 0.094 0.000 1.903 384 A HA -0.061 4.260 4.320 0.002 0.000 0.213 384 A C 2.088 179.858 177.584 0.309 0.000 1.185 384 A CA 0.965 53.103 52.037 0.167 0.000 0.628 384 A CB -0.583 18.436 19.000 0.032 0.000 0.830 384 A HN 0.563 nan 8.150 nan 0.000 0.446 385 Y N -0.052 120.363 120.300 0.191 0.000 2.224 385 Y HA -0.198 4.353 4.550 0.002 0.000 0.289 385 Y C 2.911 178.873 175.900 0.102 0.000 1.146 385 Y CA 0.278 58.503 58.100 0.209 0.000 1.182 385 Y CB -0.290 38.273 38.460 0.170 0.000 0.983 385 Y HN 0.381 nan 8.280 nan 0.000 0.524 386 A N 0.721 123.575 122.820 0.057 0.000 2.131 386 A HA -0.240 4.081 4.320 0.002 0.000 0.224 386 A C -0.610 176.568 177.584 -0.676 0.000 1.172 386 A CA 2.059 53.852 52.037 -0.406 0.000 0.672 386 A CB -1.596 16.888 19.000 -0.859 0.000 0.815 386 A HN 0.365 nan 8.150 nan 0.000 0.477 387 P HA 0.100 nan 4.420 nan 0.000 0.232 387 P C 0.270 177.136 177.300 -0.724 0.000 1.170 387 P CA 0.527 63.119 63.100 -0.847 0.000 0.824 387 P CB -0.042 31.045 31.700 -1.022 0.000 0.896 388 F N -0.222 119.640 119.950 -0.146 0.000 2.708 388 F HA 0.578 5.107 4.527 0.002 0.000 0.300 388 F C 0.874 176.613 175.800 -0.101 0.000 1.118 388 F CA -0.765 57.161 58.000 -0.123 0.000 1.307 388 F CB -0.079 38.861 39.000 -0.101 0.000 0.986 388 F HN -0.154 nan 8.300 nan 0.000 0.522 389 A N -0.316 122.519 122.820 0.025 0.000 2.498 389 A HA 0.569 4.891 4.320 0.002 0.000 0.298 389 A C 0.107 177.676 177.584 -0.026 0.000 1.075 389 A CA -0.601 51.450 52.037 0.023 0.000 0.714 389 A CB 1.219 20.261 19.000 0.071 0.000 1.299 389 A HN 0.029 nan 8.150 nan 0.000 0.407 390 D N -0.076 120.326 120.400 0.003 0.000 2.144 390 D HA 0.149 4.791 4.640 0.002 0.000 0.207 390 D C 0.127 176.417 176.300 -0.016 0.000 0.970 390 D CA 1.671 55.670 54.000 -0.001 0.000 0.853 390 D CB -0.021 40.792 40.800 0.022 0.000 1.007 390 D HN 0.324 nan 8.370 nan 0.000 0.469 391 L N 0.034 121.283 121.223 0.044 0.000 2.309 391 L HA 0.393 4.735 4.340 0.002 0.000 0.261 391 L C -0.466 176.498 176.870 0.156 0.000 1.021 391 L CA -0.834 54.051 54.840 0.076 0.000 0.823 391 L CB 2.043 44.187 42.059 0.143 0.000 1.366 391 L HN -0.158 nan 8.230 nan 0.000 0.423 392 I N 0.348 121.044 120.570 0.211 0.000 2.569 392 I HA 0.368 4.540 4.170 0.002 0.000 0.296 392 I C -1.403 174.986 176.117 0.452 0.000 1.028 392 I CA -0.559 60.929 61.300 0.313 0.000 1.082 392 I CB 1.853 40.033 38.000 0.300 0.000 1.264 392 I HN 0.722 nan 8.210 nan 0.000 0.429 393 W N 8.326 129.741 121.300 0.191 0.000 2.687 393 W HA 0.456 5.118 4.660 0.002 0.000 0.328 393 W C -1.397 175.095 176.519 -0.044 0.000 1.012 393 W CA -1.499 55.905 57.345 0.097 0.000 1.262 393 W CB 1.421 30.930 29.460 0.083 0.000 1.331 393 W HN 0.428 nan 8.180 nan 0.000 0.433 394 M N 5.965 125.559 119.600 -0.010 0.000 2.852 394 M HA 0.150 4.632 4.480 0.002 0.000 0.321 394 M C 0.560 176.640 176.300 -0.366 0.000 1.337 394 M CA 0.046 55.069 55.300 -0.460 0.000 1.406 394 M CB 0.101 31.900 32.600 -1.335 0.000 1.152 394 M HN 0.516 nan 8.290 nan 0.000 0.508 395 E N 2.989 122.851 120.200 -0.563 0.000 2.820 395 E HA -0.060 4.291 4.350 0.002 0.000 0.251 395 E C -0.911 175.552 176.600 -0.229 0.000 0.944 395 E CA 0.647 56.815 56.400 -0.387 0.000 0.955 395 E CB 0.463 29.787 29.700 -0.626 0.000 0.904 395 E HN 0.688 nan 8.360 nan 0.000 0.513 396 S N 3.489 119.074 115.700 -0.191 0.000 2.478 396 S HA 0.280 4.751 4.470 0.002 0.000 0.312 396 S C 0.729 175.268 174.600 -0.102 0.000 1.094 396 S CA -0.976 57.108 58.200 -0.193 0.000 1.081 396 S CB 2.147 65.168 63.200 -0.297 0.000 1.007 396 S HN 0.523 nan 8.310 nan 0.000 0.475 397 K N 1.529 121.897 120.400 -0.054 0.000 2.059 397 K HA -0.017 4.305 4.320 0.002 0.000 0.212 397 K C -0.136 176.471 176.600 0.013 0.000 1.050 397 K CA 1.452 57.733 56.287 -0.010 0.000 0.927 397 K CB -0.143 32.354 32.500 -0.004 0.000 0.714 397 K HN 0.685 nan 8.250 nan 0.000 0.447 398 L N 0.066 121.298 121.223 0.016 0.000 2.388 398 L HA 0.339 4.680 4.340 0.002 0.000 0.264 398 L C -2.484 174.407 176.870 0.035 0.000 0.998 398 L CA -2.239 52.629 54.840 0.047 0.000 0.817 398 L CB 2.299 44.392 42.059 0.057 0.000 1.338 398 L HN -0.005 nan 8.230 nan 0.000 0.414 399 P HA 0.062 nan 4.420 nan 0.000 0.273 399 P C -1.474 175.786 177.300 -0.068 0.000 1.319 399 P CA 0.079 63.055 63.100 -0.207 0.000 0.885 399 P CB 0.429 31.444 31.700 -1.140 0.000 1.015 400 D N 3.065 123.561 120.400 0.159 0.000 2.473 400 D HA 0.026 4.668 4.640 0.002 0.000 0.253 400 D C 0.281 176.732 176.300 0.252 0.000 1.233 400 D CA -0.706 53.402 54.000 0.180 0.000 0.908 400 D CB 1.092 41.971 40.800 0.131 0.000 1.170 400 D HN 0.237 nan 8.370 nan 0.000 0.558 401 Y N 4.459 124.855 120.300 0.160 0.000 2.256 401 Y HA -0.165 4.386 4.550 0.002 0.000 0.288 401 Y C 2.170 178.120 175.900 0.082 0.000 1.155 401 Y CA 1.458 59.610 58.100 0.087 0.000 1.203 401 Y CB 0.421 38.911 38.460 0.050 0.000 0.980 401 Y HN 0.345 nan 8.280 nan 0.000 0.530 402 K N -0.003 120.622 120.400 0.374 0.000 2.031 402 K HA -0.237 4.084 4.320 0.002 0.000 0.205 402 K C 2.280 178.990 176.600 0.185 0.000 1.049 402 K CA 1.448 57.904 56.287 0.282 0.000 0.939 402 K CB -0.181 32.439 32.500 0.200 0.000 0.717 402 K HN 0.411 nan 8.250 nan 0.000 0.438 403 Q N 0.240 120.138 119.800 0.165 0.000 2.112 403 Q HA -0.194 4.147 4.340 0.002 0.000 0.206 403 Q C 1.773 177.884 176.000 0.185 0.000 0.987 403 Q CA 1.837 57.734 55.803 0.156 0.000 0.858 403 Q CB -0.163 28.651 28.738 0.128 0.000 0.905 403 Q HN 0.357 nan 8.270 nan 0.000 0.420 404 A N 0.590 123.491 122.820 0.136 0.000 2.019 404 A HA -0.188 4.133 4.320 0.002 0.000 0.219 404 A C 1.968 179.642 177.584 0.150 0.000 1.164 404 A CA 1.611 53.723 52.037 0.125 0.000 0.644 404 A CB -0.401 18.522 19.000 -0.128 0.000 0.805 404 A HN 0.385 nan 8.150 nan 0.000 0.449 405 K N -0.470 119.944 120.400 0.024 0.000 2.137 405 K HA -0.057 4.264 4.320 0.002 0.000 0.202 405 K C 1.927 178.610 176.600 0.138 0.000 1.052 405 K CA 1.125 57.446 56.287 0.057 0.000 0.961 405 K CB -0.098 32.457 32.500 0.092 0.000 0.741 405 K HN 0.566 nan 8.250 nan 0.000 0.452 406 E N -0.097 120.198 120.200 0.158 0.000 2.012 406 E HA -0.221 4.131 4.350 0.002 0.000 0.197 406 E C 1.727 178.414 176.600 0.145 0.000 1.007 406 E CA 1.684 58.170 56.400 0.144 0.000 0.816 406 E CB -0.225 29.572 29.700 0.161 0.000 0.762 406 E HN 0.252 nan 8.360 nan 0.000 0.451 407 F N 1.197 121.203 119.950 0.092 0.000 2.063 407 F HA -0.319 4.210 4.527 0.002 0.000 0.298 407 F C 2.057 177.889 175.800 0.054 0.000 1.109 407 F CA 1.862 59.916 58.000 0.091 0.000 1.212 407 F CB -0.688 38.394 39.000 0.136 0.000 0.973 407 F HN 0.054 nan 8.300 nan 0.000 0.480 408 A N 0.296 123.219 122.820 0.171 0.000 1.852 408 A HA -0.294 4.028 4.320 0.002 0.000 0.217 408 A C 2.133 179.606 177.584 -0.185 0.000 1.215 408 A CA 2.246 54.243 52.037 -0.068 0.000 0.641 408 A CB -1.415 17.652 19.000 0.110 0.000 0.838 408 A HN 0.510 nan 8.150 nan 0.000 0.450 409 D N -0.667 119.744 120.400 0.018 0.000 2.133 409 D HA -0.153 4.488 4.640 0.002 0.000 0.192 409 D C 2.067 178.343 176.300 -0.040 0.000 1.001 409 D CA 1.683 55.710 54.000 0.045 0.000 0.844 409 D CB -0.800 40.041 40.800 0.069 0.000 0.944 409 D HN 0.488 nan 8.370 nan 0.000 0.447 410 G N 0.633 109.371 108.800 -0.104 0.000 2.446 410 G HA2 -0.228 3.733 3.960 0.002 0.000 0.217 410 G HA3 -0.228 3.733 3.960 0.002 0.000 0.217 410 G C 1.896 176.668 174.900 -0.213 0.000 1.168 410 G CA 0.971 45.988 45.100 -0.138 0.000 0.771 410 G HN 0.273 nan 8.290 nan 0.000 0.551 411 V N 0.229 119.905 119.914 -0.396 0.000 2.453 411 V HA -0.118 4.003 4.120 0.002 0.000 0.247 411 V C 2.305 178.308 176.094 -0.152 0.000 1.048 411 V CA 1.890 63.986 62.300 -0.340 0.000 1.049 411 V CB -0.807 30.677 31.823 -0.564 0.000 0.672 411 V HN 0.536 nan 8.190 nan 0.000 0.457 412 H N -0.006 119.036 119.070 -0.047 0.000 2.518 412 H HA -0.031 4.526 4.556 0.002 0.000 0.289 412 H C 2.217 177.534 175.328 -0.020 0.000 1.051 412 H CA 0.834 56.887 56.048 0.007 0.000 1.280 412 H CB -0.022 29.746 29.762 0.010 0.000 1.380 412 H HN 0.479 nan 8.280 nan 0.000 0.566 413 A N 0.435 123.275 122.820 0.034 0.000 1.845 413 A HA -0.162 4.160 4.320 0.002 0.000 0.215 413 A C 2.518 180.019 177.584 -0.139 0.000 1.195 413 A CA 1.864 53.875 52.037 -0.042 0.000 0.616 413 A CB -0.798 18.161 19.000 -0.068 0.000 0.832 413 A HN 0.223 nan 8.150 nan 0.000 0.443 414 V N -2.797 116.949 119.914 -0.279 0.000 2.379 414 V HA -0.152 3.970 4.120 0.002 0.000 0.245 414 V C 0.670 176.344 176.094 -0.700 0.000 1.044 414 V CA 1.097 62.997 62.300 -0.667 0.000 1.036 414 V CB -0.896 30.192 31.823 -1.225 0.000 0.664 414 V HN 0.700 nan 8.190 nan 0.000 0.453 415 W N 0.550 121.872 121.300 0.036 0.000 2.453 415 W HA 0.469 5.131 4.660 0.002 0.000 0.310 415 W C -2.066 174.551 176.519 0.164 0.000 1.000 415 W CA -1.864 55.524 57.345 0.071 0.000 1.367 415 W CB 0.481 29.960 29.460 0.032 0.000 1.269 415 W HN -0.090 nan 8.180 nan 0.000 0.418 416 P HA -0.084 nan 4.420 nan 0.000 0.231 416 P C 0.407 177.846 177.300 0.231 0.000 1.168 416 P CA 1.298 64.523 63.100 0.209 0.000 0.779 416 P CB 0.607 32.368 31.700 0.101 0.000 0.844 417 E N -0.557 119.835 120.200 0.320 0.000 2.496 417 E HA 0.097 4.448 4.350 0.002 0.000 0.200 417 E C 0.296 176.923 176.600 0.045 0.000 1.016 417 E CA -0.240 56.370 56.400 0.349 0.000 0.962 417 E CB 0.211 30.133 29.700 0.369 0.000 1.071 417 E HN 0.217 nan 8.360 nan 0.000 0.457 418 Q N 1.318 121.213 119.800 0.159 0.000 2.314 418 Q HA 0.175 4.516 4.340 0.002 0.000 0.258 418 Q C -0.374 175.408 176.000 -0.363 0.000 0.954 418 Q CA 0.451 56.179 55.803 -0.126 0.000 0.890 418 Q CB 1.100 29.839 28.738 0.003 0.000 1.210 418 Q HN 0.053 nan 8.270 nan 0.000 0.410 419 K N 2.721 122.769 120.400 -0.587 0.000 2.183 419 K HA 0.511 4.833 4.320 0.002 0.000 0.274 419 K C -0.488 176.026 176.600 -0.143 0.000 1.009 419 K CA -0.290 55.672 56.287 -0.542 0.000 0.888 419 K CB 0.909 33.129 32.500 -0.466 0.000 1.078 419 K HN 0.353 nan 8.250 nan 0.000 0.459 420 L N 1.496 122.702 121.223 -0.029 0.000 2.323 420 L HA 0.739 5.080 4.340 0.002 0.000 0.265 420 L C -0.601 176.448 176.870 0.298 0.000 1.012 420 L CA -0.988 53.925 54.840 0.121 0.000 0.820 420 L CB 2.082 44.141 42.059 -0.001 0.000 1.334 420 L HN 0.640 nan 8.230 nan 0.000 0.427 421 A N 1.002 124.054 122.820 0.387 0.000 2.380 421 A HA 0.769 5.090 4.320 0.002 0.000 0.315 421 A C -1.937 175.731 177.584 0.140 0.000 1.101 421 A CA -0.431 51.789 52.037 0.305 0.000 0.771 421 A CB 1.389 20.596 19.000 0.345 0.000 1.287 421 A HN 0.666 nan 8.150 nan 0.000 0.436 422 Y N 2.406 122.478 120.300 -0.380 0.000 2.457 422 Y HA 0.461 5.012 4.550 0.002 0.000 0.343 422 Y C -0.607 174.589 175.900 -1.174 0.000 0.994 422 Y CA -0.988 56.748 58.100 -0.607 0.000 1.031 422 Y CB 1.745 39.881 38.460 -0.539 0.000 1.246 422 Y HN 0.774 nan 8.280 nan 0.000 0.449 423 N N 7.038 125.051 118.700 -1.146 0.000 2.457 423 N HA 0.209 4.951 4.740 0.002 0.000 0.250 423 N C -1.474 173.806 175.510 -0.383 0.000 0.982 423 N CA -0.341 52.034 53.050 -1.124 0.000 0.941 423 N CB 1.351 39.480 38.487 -0.597 0.000 1.120 423 N HN 0.695 nan 8.380 nan 0.000 0.505 424 L N 1.375 122.459 121.223 -0.232 0.000 2.418 424 L HA 0.069 4.410 4.340 0.002 0.000 0.274 424 L C 1.257 178.208 176.870 0.134 0.000 1.135 424 L CA -0.428 54.449 54.840 0.062 0.000 0.870 424 L CB 0.558 42.529 42.059 -0.146 0.000 1.154 424 L HN 0.581 nan 8.230 nan 0.000 0.462 425 S N 5.724 121.642 115.700 0.364 0.000 2.555 425 S HA 0.099 4.571 4.470 0.002 0.000 0.293 425 S C -1.074 173.807 174.600 0.469 0.000 1.248 425 S CA -1.074 57.338 58.200 0.355 0.000 1.096 425 S CB 0.538 63.895 63.200 0.262 0.000 0.881 425 S HN 0.475 nan 8.310 nan 0.000 0.498 426 P HA 0.031 nan 4.420 nan 0.000 0.230 426 P C 1.001 178.420 177.300 0.199 0.000 1.168 426 P CA 0.448 63.664 63.100 0.194 0.000 0.793 426 P CB 0.003 31.776 31.700 0.121 0.000 0.851 427 S N -0.500 115.314 115.700 0.190 0.000 2.441 427 S HA 0.021 4.492 4.470 0.002 0.000 0.224 427 S C 0.777 175.459 174.600 0.136 0.000 1.043 427 S CA -0.446 57.828 58.200 0.123 0.000 0.948 427 S CB -1.408 61.838 63.200 0.076 0.000 0.810 427 S HN 0.101 nan 8.310 nan 0.000 0.504 428 F N 4.226 124.153 119.950 -0.040 0.000 2.629 428 F HA 0.103 4.632 4.527 0.003 0.000 0.369 428 F C 0.780 176.461 175.800 -0.197 0.000 1.125 428 F CA -0.256 57.594 58.000 -0.251 0.000 1.330 428 F CB 0.398 39.027 39.000 -0.618 0.000 1.071 428 F HN 0.049 nan 8.300 nan 0.000 0.595 429 N N 6.401 124.884 118.700 -0.361 0.000 3.303 429 N HA -0.041 4.701 4.740 0.002 0.000 0.304 429 N C 0.558 176.216 175.510 0.246 0.000 1.302 429 N CA -0.088 52.928 53.050 -0.057 0.000 1.213 429 N CB -0.357 38.020 38.487 -0.184 0.000 1.481 429 N HN 0.788 nan 8.380 nan 0.000 0.546 430 W N 1.386 123.070 121.300 0.640 0.000 2.262 430 W HA -0.312 4.349 4.660 0.002 0.000 0.331 430 W C 2.348 178.982 176.519 0.192 0.000 1.315 430 W CA 1.599 59.163 57.345 0.366 0.000 1.302 430 W CB -0.326 29.127 29.460 -0.012 0.000 1.128 430 W HN 0.342 nan 8.180 nan 0.000 0.482 431 K N 0.733 121.321 120.400 0.313 0.000 2.097 431 K HA -0.202 4.120 4.320 0.002 0.000 0.206 431 K C 1.846 178.511 176.600 0.109 0.000 1.049 431 K CA 1.715 58.101 56.287 0.165 0.000 0.933 431 K CB -0.303 32.256 32.500 0.097 0.000 0.717 431 K HN -0.030 nan 8.250 nan 0.000 0.442 432 K N -0.644 119.802 120.400 0.077 0.000 2.493 432 K HA 0.150 4.471 4.320 0.002 0.000 0.207 432 K C -0.121 176.467 176.600 -0.020 0.000 1.033 432 K CA 0.362 56.657 56.287 0.015 0.000 1.161 432 K CB 0.929 33.416 32.500 -0.022 0.000 0.873 432 K HN 0.173 nan 8.250 nan 0.000 0.491 433 A N 1.053 123.902 122.820 0.049 0.000 2.600 433 A HA 0.310 4.631 4.320 0.002 0.000 0.252 433 A C -0.059 177.622 177.584 0.162 0.000 1.200 433 A CA -0.421 51.619 52.037 0.004 0.000 0.981 433 A CB 0.133 18.865 19.000 -0.448 0.000 1.207 433 A HN 0.446 nan 8.150 nan 0.000 0.577 434 M N -1.842 117.845 119.600 0.145 0.000 2.415 434 M HA 0.482 4.963 4.480 0.002 0.000 0.292 434 M C -3.327 173.018 176.300 0.076 0.000 1.107 434 M CA -1.486 53.872 55.300 0.096 0.000 0.927 434 M CB 1.273 33.913 32.600 0.067 0.000 1.808 434 M HN -0.135 nan 8.290 nan 0.000 0.509 435 P HA 0.041 nan 4.420 nan 0.000 0.264 435 P C -0.062 177.264 177.300 0.042 0.000 1.179 435 P CA 0.237 63.359 63.100 0.037 0.000 0.763 435 P CB 0.560 32.273 31.700 0.021 0.000 0.806 436 R N 2.107 122.626 120.500 0.033 0.000 2.140 436 R HA -0.211 4.130 4.340 0.002 0.000 0.250 436 R C 1.755 178.068 176.300 0.022 0.000 1.150 436 R CA 2.311 58.427 56.100 0.027 0.000 0.966 436 R CB -0.737 29.572 30.300 0.015 0.000 0.869 436 R HN 0.675 nan 8.270 nan 0.000 0.445 437 D N 0.533 120.942 120.400 0.016 0.000 2.097 437 D HA -0.187 4.454 4.640 0.002 0.000 0.197 437 D C 1.421 177.734 176.300 0.022 0.000 0.984 437 D CA 1.099 55.105 54.000 0.010 0.000 0.826 437 D CB -0.578 40.222 40.800 0.000 0.000 0.973 437 D HN 0.270 nan 8.370 nan 0.000 0.460 438 E N 0.282 120.502 120.200 0.034 0.000 2.267 438 E HA -0.157 4.195 4.350 0.002 0.000 0.197 438 E C 2.192 178.858 176.600 0.110 0.000 0.998 438 E CA 0.770 57.207 56.400 0.062 0.000 0.830 438 E CB 0.044 29.776 29.700 0.053 0.000 0.751 438 E HN 0.568 nan 8.360 nan 0.000 0.491 439 Q N 0.004 119.855 119.800 0.086 0.000 2.134 439 Q HA -0.060 4.282 4.340 0.002 0.000 0.195 439 Q C 1.881 177.900 176.000 0.031 0.000 0.958 439 Q CA 0.546 56.410 55.803 0.101 0.000 0.840 439 Q CB 0.118 28.911 28.738 0.091 0.000 0.918 439 Q HN 0.306 nan 8.270 nan 0.000 0.467 440 E N 0.483 120.683 120.200 0.001 0.000 2.265 440 E HA -0.112 4.240 4.350 0.002 0.000 0.196 440 E C 1.220 177.789 176.600 -0.051 0.000 0.996 440 E CA 1.468 57.846 56.400 -0.038 0.000 0.832 440 E CB -0.009 29.675 29.700 -0.027 0.000 0.756 440 E HN 0.348 nan 8.360 nan 0.000 0.491 441 T N -1.090 113.455 114.554 -0.016 0.000 2.985 441 T HA -0.013 4.338 4.350 0.002 0.000 0.254 441 T C 1.362 176.037 174.700 -0.041 0.000 1.021 441 T CA -0.351 61.725 62.100 -0.039 0.000 0.957 441 T CB -0.280 68.573 68.868 -0.024 0.000 1.047 441 T HN 0.129 nan 8.240 nan 0.000 0.511 442 Y N 2.754 123.002 120.300 -0.086 0.000 2.096 442 Y HA -0.302 4.250 4.550 0.003 0.000 0.276 442 Y C 1.761 177.556 175.900 -0.174 0.000 1.209 442 Y CA 1.464 59.517 58.100 -0.078 0.000 1.137 442 Y CB -0.593 37.864 38.460 -0.005 0.000 0.956 442 Y HN 0.211 nan 8.280 nan 0.000 0.506 443 I N -0.490 119.943 120.570 -0.229 0.000 2.233 443 I HA -0.275 3.897 4.170 0.002 0.000 0.243 443 I C 2.553 178.493 176.117 -0.295 0.000 1.093 443 I CA 1.356 62.440 61.300 -0.360 0.000 1.380 443 I CB -0.534 37.185 38.000 -0.469 0.000 1.067 443 I HN 0.114 nan 8.210 nan 0.000 0.413 444 K N 1.008 121.276 120.400 -0.220 0.000 2.015 444 K HA -0.244 4.078 4.320 0.002 0.000 0.216 444 K C 2.357 178.890 176.600 -0.111 0.000 1.052 444 K CA 1.811 58.019 56.287 -0.132 0.000 0.937 444 K CB -0.114 32.332 32.500 -0.090 0.000 0.719 444 K HN 0.198 nan 8.250 nan 0.000 0.446 445 R N 0.438 120.865 120.500 -0.123 0.000 2.103 445 R HA -0.164 4.177 4.340 0.002 0.000 0.234 445 R C 2.459 178.698 176.300 -0.101 0.000 1.132 445 R CA 1.906 57.974 56.100 -0.053 0.000 0.925 445 R CB -0.655 29.662 30.300 0.028 0.000 0.842 445 R HN 0.234 nan 8.270 nan 0.000 0.430 446 L N -0.277 120.743 121.223 -0.339 0.000 2.081 446 L HA -0.185 4.157 4.340 0.002 0.000 0.212 446 L C 2.580 179.486 176.870 0.060 0.000 1.080 446 L CA 1.582 56.237 54.840 -0.309 0.000 0.754 446 L CB -1.157 40.449 42.059 -0.756 0.000 0.893 446 L HN 0.493 nan 8.230 nan 0.000 0.433 447 G N -0.164 108.622 108.800 -0.023 0.000 2.475 447 G HA2 -0.289 3.673 3.960 0.002 0.000 0.220 447 G HA3 -0.289 3.673 3.960 0.002 0.000 0.220 447 G C 1.636 176.570 174.900 0.057 0.000 1.125 447 G CA 0.907 46.043 45.100 0.059 0.000 0.755 447 G HN 0.521 nan 8.290 nan 0.000 0.565 448 A N -0.274 122.560 122.820 0.023 0.000 2.167 448 A HA 0.373 4.695 4.320 0.002 0.000 0.214 448 A C 2.108 179.693 177.584 0.001 0.000 1.151 448 A CA 0.517 52.554 52.037 -0.000 0.000 0.735 448 A CB -0.111 18.893 19.000 0.006 0.000 0.802 448 A HN 0.343 nan 8.150 nan 0.000 0.467 449 L N -1.340 119.916 121.223 0.055 0.000 2.567 449 L HA 0.270 4.611 4.340 0.002 0.000 0.225 449 L C 1.373 178.246 176.870 0.006 0.000 1.119 449 L CA 0.869 55.742 54.840 0.056 0.000 0.871 449 L CB 0.234 42.378 42.059 0.141 0.000 1.036 449 L HN 0.498 nan 8.230 nan 0.000 0.459 450 G N -0.865 107.952 108.800 0.029 0.000 2.215 450 G HA2 -0.292 3.669 3.960 0.002 0.000 0.198 450 G HA3 -0.292 3.669 3.960 0.002 0.000 0.198 450 G C -0.336 174.579 174.900 0.026 0.000 1.047 450 G CA -0.693 44.514 45.100 0.177 0.000 0.747 450 G HN 0.236 nan 8.290 nan 0.000 0.495 451 Y N 0.224 120.632 120.300 0.180 0.000 2.931 451 Y HA 0.510 5.062 4.550 0.003 0.000 0.330 451 Y C 1.736 177.717 175.900 0.136 0.000 1.115 451 Y CA 0.106 58.286 58.100 0.134 0.000 1.283 451 Y CB 0.899 39.369 38.460 0.018 0.000 1.215 451 Y HN 0.337 nan 8.280 nan 0.000 0.534 452 A N 2.155 125.143 122.820 0.280 0.000 2.019 452 A HA -0.160 4.161 4.320 0.002 0.000 0.219 452 A C 0.118 177.918 177.584 0.361 0.000 1.164 452 A CA 0.969 53.171 52.037 0.274 0.000 0.644 452 A CB -0.079 19.048 19.000 0.211 0.000 0.805 452 A HN 0.706 nan 8.150 nan 0.000 0.449 453 W N -0.185 121.204 121.300 0.148 0.000 2.839 453 W HA 0.603 5.265 4.660 0.003 0.000 0.334 453 W C -0.929 175.672 176.519 0.138 0.000 1.064 453 W CA -0.624 56.813 57.345 0.154 0.000 1.236 453 W CB 1.079 30.621 29.460 0.137 0.000 1.405 453 W HN 0.188 nan 8.180 nan 0.000 0.478 454 Q N 4.633 124.200 119.800 -0.388 0.000 2.456 454 Q HA 0.693 5.034 4.340 0.002 0.000 0.283 454 Q C -1.411 174.236 176.000 -0.588 0.000 1.084 454 Q CA -1.046 54.429 55.803 -0.547 0.000 0.801 454 Q CB 3.160 31.726 28.738 -0.286 0.000 1.434 454 Q HN 0.397 nan 8.270 nan 0.000 0.419 455 F N -2.053 117.529 119.950 -0.614 0.000 2.703 455 F HA 0.564 5.093 4.527 0.002 0.000 0.308 455 F C -1.224 174.423 175.800 -0.254 0.000 1.126 455 F CA -1.125 56.590 58.000 -0.475 0.000 0.959 455 F CB 0.829 39.313 39.000 -0.859 0.000 1.297 455 F HN 0.362 nan 8.300 nan 0.000 0.441 456 I N 2.600 123.255 120.570 0.142 0.000 2.373 456 I HA 0.132 4.304 4.170 0.002 0.000 0.287 456 I C 1.055 177.326 176.117 0.257 0.000 1.124 456 I CA -0.124 61.238 61.300 0.103 0.000 1.273 456 I CB 0.106 38.114 38.000 0.013 0.000 1.578 456 I HN 0.949 nan 8.210 nan 0.000 0.572 457 T N 1.553 116.327 114.554 0.367 0.000 2.327 457 T HA -0.334 4.017 4.350 0.002 0.000 0.205 457 T C 1.109 175.983 174.700 0.291 0.000 1.544 457 T CA 1.681 64.032 62.100 0.417 0.000 1.023 457 T CB -0.776 68.321 68.868 0.382 0.000 0.802 457 T HN 0.486 nan 8.240 nan 0.000 0.450 458 L N 1.393 122.692 121.223 0.126 0.000 2.888 458 L HA 0.550 4.891 4.340 0.002 0.000 0.237 458 L C 2.508 179.410 176.870 0.053 0.000 1.288 458 L CA 0.097 54.931 54.840 -0.009 0.000 1.110 458 L CB -0.775 41.085 42.059 -0.332 0.000 1.441 458 L HN 0.444 nan 8.230 nan 0.000 0.474 459 A N 0.819 123.747 122.820 0.180 0.000 1.898 459 A HA -0.014 4.307 4.320 0.002 0.000 0.216 459 A C 2.330 180.000 177.584 0.143 0.000 1.181 459 A CA 1.601 53.695 52.037 0.095 0.000 0.620 459 A CB -0.566 18.354 19.000 -0.133 0.000 0.819 459 A HN 0.485 nan 8.150 nan 0.000 0.442 460 G N -0.061 108.955 108.800 0.359 0.000 2.414 460 G HA2 -0.148 3.813 3.960 0.002 0.000 0.215 460 G HA3 -0.148 3.813 3.960 0.002 0.000 0.215 460 G C 1.535 176.518 174.900 0.138 0.000 1.188 460 G CA 1.083 46.368 45.100 0.308 0.000 0.783 460 G HN 0.482 nan 8.290 nan 0.000 0.537 461 L N 0.101 121.362 121.223 0.062 0.000 2.021 461 L HA -0.207 4.135 4.340 0.002 0.000 0.215 461 L C 2.792 179.637 176.870 -0.041 0.000 1.074 461 L CA 2.182 57.015 54.840 -0.013 0.000 0.760 461 L CB -0.439 41.559 42.059 -0.102 0.000 0.889 461 L HN 0.271 nan 8.230 nan 0.000 0.433 462 H N -0.638 118.469 119.070 0.063 0.000 2.261 462 H HA -0.119 4.438 4.556 0.002 0.000 0.301 462 H C 2.302 177.647 175.328 0.029 0.000 1.067 462 H CA 2.269 58.337 56.048 0.032 0.000 1.297 462 H CB -1.166 28.593 29.762 -0.006 0.000 1.377 462 H HN 0.527 nan 8.280 nan 0.000 0.492 463 T N -1.047 113.583 114.554 0.128 0.000 2.714 463 T HA -0.211 4.140 4.350 0.002 0.000 0.268 463 T C 2.051 176.798 174.700 0.078 0.000 1.036 463 T CA 2.135 64.274 62.100 0.065 0.000 1.148 463 T CB -0.879 68.012 68.868 0.038 0.000 0.856 463 T HN 0.246 nan 8.240 nan 0.000 0.462 464 T N 2.229 116.840 114.554 0.094 0.000 2.590 464 T HA 0.132 4.484 4.350 0.002 0.000 0.257 464 T C 2.510 177.266 174.700 0.093 0.000 1.080 464 T CA 1.539 63.690 62.100 0.085 0.000 1.180 464 T CB -1.160 67.761 68.868 0.089 0.000 0.865 464 T HN 0.582 nan 8.240 nan 0.000 0.403 465 A N 1.617 124.504 122.820 0.111 0.000 1.923 465 A HA -0.213 4.108 4.320 0.002 0.000 0.222 465 A C 2.235 179.888 177.584 0.116 0.000 1.258 465 A CA 2.278 54.390 52.037 0.124 0.000 0.670 465 A CB -1.256 17.841 19.000 0.162 0.000 0.834 465 A HN 0.432 nan 8.150 nan 0.000 0.470 466 L N -0.808 120.483 121.223 0.113 0.000 1.956 466 L HA -0.189 4.152 4.340 0.002 0.000 0.216 466 L C 2.209 179.128 176.870 0.082 0.000 1.073 466 L CA 2.416 57.308 54.840 0.087 0.000 0.762 466 L CB -0.777 41.321 42.059 0.065 0.000 0.889 466 L HN 0.351 nan 8.230 nan 0.000 0.433 467 I N -0.356 120.257 120.570 0.072 0.000 2.248 467 I HA -0.278 3.893 4.170 0.002 0.000 0.248 467 I C 2.532 178.717 176.117 0.115 0.000 1.107 467 I CA 1.755 63.097 61.300 0.070 0.000 1.373 467 I CB -0.886 37.131 38.000 0.029 0.000 1.055 467 I HN 0.396 nan 8.210 nan 0.000 0.418 468 S N -0.390 115.380 115.700 0.116 0.000 2.383 468 S HA -0.184 4.287 4.470 0.002 0.000 0.227 468 S C 1.872 176.573 174.600 0.168 0.000 1.026 468 S CA 1.256 59.549 58.200 0.155 0.000 0.981 468 S CB -0.377 62.898 63.200 0.126 0.000 0.818 468 S HN 0.565 nan 8.310 nan 0.000 0.472 469 D N 1.416 121.895 120.400 0.130 0.000 2.097 469 D HA -0.111 4.531 4.640 0.002 0.000 0.197 469 D C 1.685 178.057 176.300 0.119 0.000 0.984 469 D CA 1.623 55.690 54.000 0.112 0.000 0.826 469 D CB -0.095 40.760 40.800 0.091 0.000 0.973 469 D HN 0.377 nan 8.370 nan 0.000 0.460 470 T N 0.602 115.232 114.554 0.127 0.000 2.622 470 T HA -0.186 4.165 4.350 0.002 0.000 0.266 470 T C 1.764 176.579 174.700 0.192 0.000 1.047 470 T CA 1.026 63.205 62.100 0.132 0.000 1.159 470 T CB -0.810 68.126 68.868 0.113 0.000 0.863 470 T HN 0.116 nan 8.240 nan 0.000 0.422 471 F N 2.711 122.695 119.950 0.057 0.000 1.997 471 F HA -0.011 4.517 4.527 0.003 0.000 0.296 471 F C 2.733 178.608 175.800 0.126 0.000 1.160 471 F CA 1.042 59.082 58.000 0.067 0.000 1.176 471 F CB -1.315 37.702 39.000 0.028 0.000 0.964 471 F HN 0.188 nan 8.300 nan 0.000 0.484 472 A N -0.257 122.602 122.820 0.066 0.000 2.023 472 A HA -0.359 3.963 4.320 0.002 0.000 0.223 472 A C 2.248 179.845 177.584 0.022 0.000 1.180 472 A CA 2.372 54.420 52.037 0.018 0.000 0.659 472 A CB -1.040 18.031 19.000 0.118 0.000 0.817 472 A HN 0.567 nan 8.150 nan 0.000 0.466 473 K N -0.742 119.679 120.400 0.034 0.000 1.967 473 K HA 0.047 4.369 4.320 0.002 0.000 0.212 473 K C 2.309 178.911 176.600 0.004 0.000 1.044 473 K CA 1.216 57.519 56.287 0.025 0.000 0.942 473 K CB -0.459 32.068 32.500 0.045 0.000 0.726 473 K HN 0.325 nan 8.250 nan 0.000 0.440 474 A N 0.692 123.523 122.820 0.017 0.000 1.859 474 A HA -0.274 4.047 4.320 0.002 0.000 0.218 474 A C 2.116 179.699 177.584 -0.003 0.000 1.209 474 A CA 2.072 54.121 52.037 0.020 0.000 0.639 474 A CB -1.437 17.600 19.000 0.062 0.000 0.835 474 A HN 0.619 nan 8.150 nan 0.000 0.450 475 Y N 0.610 120.743 120.300 -0.278 0.000 2.108 475 Y HA -0.353 4.198 4.550 0.003 0.000 0.274 475 Y C 2.657 178.438 175.900 -0.197 0.000 1.229 475 Y CA 1.675 59.558 58.100 -0.362 0.000 1.129 475 Y CB -0.982 37.049 38.460 -0.714 0.000 0.946 475 Y HN 0.335 nan 8.280 nan 0.000 0.509 476 A N -1.153 121.551 122.820 -0.193 0.000 2.119 476 A HA -0.090 4.232 4.320 0.002 0.000 0.217 476 A C 2.203 179.687 177.584 -0.167 0.000 1.153 476 A CA 1.499 53.389 52.037 -0.245 0.000 0.692 476 A CB -0.390 18.537 19.000 -0.123 0.000 0.799 476 A HN 0.548 nan 8.150 nan 0.000 0.458 477 K N -0.996 119.342 120.400 -0.104 0.000 2.172 477 K HA 0.046 4.368 4.320 0.002 0.000 0.203 477 K C 1.605 178.172 176.600 -0.056 0.000 1.040 477 K CA 1.028 57.277 56.287 -0.064 0.000 0.974 477 K CB 0.072 32.555 32.500 -0.028 0.000 0.857 477 K HN 0.535 nan 8.250 nan 0.000 0.464 478 Q N 0.043 119.826 119.800 -0.029 0.000 2.247 478 Q HA 0.227 4.568 4.340 0.002 0.000 0.204 478 Q C 0.637 176.643 176.000 0.011 0.000 0.872 478 Q CA 0.130 55.934 55.803 0.001 0.000 0.951 478 Q CB 1.235 29.993 28.738 0.034 0.000 1.099 478 Q HN 0.370 nan 8.270 nan 0.000 0.501 479 G N 2.122 110.894 108.800 -0.046 0.000 2.566 479 G HA2 -0.373 3.588 3.960 0.002 0.000 0.280 479 G HA3 -0.373 3.588 3.960 0.002 0.000 0.280 479 G C 0.737 175.765 174.900 0.213 0.000 1.225 479 G CA 0.274 45.358 45.100 -0.027 0.000 0.966 479 G HN 0.184 nan 8.290 nan 0.000 0.560 480 M N 0.593 120.310 119.600 0.196 0.000 2.426 480 M HA -0.069 4.413 4.480 0.002 0.000 0.261 480 M C 2.371 178.811 176.300 0.234 0.000 1.068 480 M CA 1.948 57.390 55.300 0.237 0.000 1.066 480 M CB -1.362 31.334 32.600 0.160 0.000 1.399 480 M HN 0.631 nan 8.290 nan 0.000 0.449 481 R N 0.177 120.778 120.500 0.168 0.000 2.073 481 R HA -0.101 4.240 4.340 0.002 0.000 0.234 481 R C 2.193 178.597 176.300 0.174 0.000 1.134 481 R CA 1.671 57.854 56.100 0.139 0.000 0.952 481 R CB -0.176 30.178 30.300 0.091 0.000 0.850 481 R HN 0.339 nan 8.270 nan 0.000 0.433 482 A N 0.181 123.127 122.820 0.210 0.000 1.908 482 A HA -0.246 4.075 4.320 0.002 0.000 0.218 482 A C 1.989 179.809 177.584 0.394 0.000 1.181 482 A CA 1.503 53.691 52.037 0.251 0.000 0.627 482 A CB -0.947 18.175 19.000 0.203 0.000 0.818 482 A HN 0.594 nan 8.150 nan 0.000 0.445 483 Y N 0.743 121.247 120.300 0.339 0.000 2.053 483 Y HA -0.154 4.397 4.550 0.002 0.000 0.277 483 Y C 2.575 178.560 175.900 0.142 0.000 1.159 483 Y CA 1.661 59.957 58.100 0.327 0.000 1.125 483 Y CB -1.056 37.541 38.460 0.228 0.000 0.969 483 Y HN 0.221 nan 8.280 nan 0.000 0.492 484 G N -0.619 108.246 108.800 0.109 0.000 2.459 484 G HA2 -0.285 3.676 3.960 0.002 0.000 0.217 484 G HA3 -0.285 3.676 3.960 0.002 0.000 0.217 484 G C 1.563 176.440 174.900 -0.038 0.000 1.183 484 G CA 1.150 46.238 45.100 -0.020 0.000 0.776 484 G HN 0.511 nan 8.290 nan 0.000 0.552 485 E N -0.309 119.911 120.200 0.034 0.000 2.006 485 E HA -0.009 4.343 4.350 0.002 0.000 0.192 485 E C 2.704 179.306 176.600 0.004 0.000 0.993 485 E CA 0.685 57.099 56.400 0.025 0.000 0.808 485 E CB -0.196 29.537 29.700 0.055 0.000 0.764 485 E HN 0.238 nan 8.360 nan 0.000 0.449 486 L N 0.570 121.824 121.223 0.052 0.000 2.027 486 L HA -0.135 4.207 4.340 0.002 0.000 0.206 486 L C 2.428 179.247 176.870 -0.084 0.000 1.074 486 L CA 1.090 55.952 54.840 0.037 0.000 0.745 486 L CB -0.667 41.498 42.059 0.176 0.000 0.898 486 L HN 0.127 nan 8.230 nan 0.000 0.433 487 V N -0.727 119.070 119.914 -0.196 0.000 2.278 487 V HA -0.185 3.936 4.120 0.002 0.000 0.238 487 V C 2.309 178.160 176.094 -0.405 0.000 1.039 487 V CA 1.062 63.109 62.300 -0.421 0.000 1.017 487 V CB -0.537 30.818 31.823 -0.780 0.000 0.657 487 V HN 0.309 nan 8.190 nan 0.000 0.462 488 Q N 0.489 119.992 119.800 -0.494 0.000 1.895 488 Q HA -0.291 4.050 4.340 0.002 0.000 0.217 488 Q C 2.326 178.226 176.000 -0.168 0.000 1.003 488 Q CA 2.757 58.365 55.803 -0.324 0.000 0.871 488 Q CB -0.392 28.182 28.738 -0.273 0.000 0.941 488 Q HN 0.843 nan 8.270 nan 0.000 0.421 489 E N -0.398 119.733 120.200 -0.115 0.000 2.136 489 E HA -0.238 4.114 4.350 0.002 0.000 0.202 489 E C -0.995 175.567 176.600 -0.064 0.000 1.019 489 E CA 1.711 58.070 56.400 -0.068 0.000 0.819 489 E CB -1.410 28.263 29.700 -0.044 0.000 0.739 489 E HN 0.375 nan 8.360 nan 0.000 0.458 490 P HA -0.176 nan 4.420 nan 0.000 0.213 490 P C 1.357 178.615 177.300 -0.071 0.000 1.170 490 P CA 1.607 64.667 63.100 -0.067 0.000 0.893 490 P CB -0.076 31.577 31.700 -0.079 0.000 0.784 491 E N -0.663 119.476 120.200 -0.101 0.000 2.068 491 E HA -0.245 4.106 4.350 0.002 0.000 0.207 491 E C 1.927 178.490 176.600 -0.061 0.000 1.032 491 E CA 1.927 58.271 56.400 -0.094 0.000 0.839 491 E CB -0.435 29.186 29.700 -0.131 0.000 0.758 491 E HN 0.091 nan 8.360 nan 0.000 0.457 492 M N -0.069 119.496 119.600 -0.059 0.000 2.066 492 M HA -0.138 4.343 4.480 0.002 0.000 0.259 492 M C 2.625 178.911 176.300 -0.023 0.000 1.074 492 M CA 1.430 56.710 55.300 -0.033 0.000 1.114 492 M CB -0.663 31.919 32.600 -0.030 0.000 1.306 492 M HN 0.170 nan 8.290 nan 0.000 0.411 493 A N 1.144 123.947 122.820 -0.028 0.000 1.985 493 A HA -0.234 4.087 4.320 0.002 0.000 0.223 493 A C 1.888 179.464 177.584 -0.013 0.000 1.189 493 A CA 2.396 54.422 52.037 -0.019 0.000 0.658 493 A CB -0.965 18.021 19.000 -0.024 0.000 0.820 493 A HN 0.591 nan 8.150 nan 0.000 0.464 494 N N -1.620 117.069 118.700 -0.017 0.000 2.373 494 N HA 0.171 4.912 4.740 0.002 0.000 0.181 494 N C 1.059 176.575 175.510 0.010 0.000 1.082 494 N CA 1.117 54.164 53.050 -0.005 0.000 0.885 494 N CB 0.294 38.774 38.487 -0.012 0.000 0.977 494 N HN 0.769 nan 8.380 nan 0.000 0.462 495 G N 0.661 109.463 108.800 0.004 0.000 2.204 495 G HA2 -0.242 3.719 3.960 0.002 0.000 0.244 495 G HA3 -0.242 3.719 3.960 0.002 0.000 0.244 495 G C -0.160 174.750 174.900 0.017 0.000 1.062 495 G CA 0.023 45.132 45.100 0.014 0.000 0.798 495 G HN 0.129 nan 8.290 nan 0.000 0.496 496 V N 0.714 120.625 119.914 -0.005 0.000 2.529 496 V HA 0.120 4.241 4.120 0.002 0.000 0.292 496 V C 1.847 177.921 176.094 -0.034 0.000 1.028 496 V CA 0.362 62.649 62.300 -0.022 0.000 1.074 496 V CB 0.876 32.662 31.823 -0.061 0.000 0.958 496 V HN 0.367 nan 8.190 nan 0.000 0.481 497 D N 3.662 124.056 120.400 -0.010 0.000 2.303 497 D HA -0.201 4.440 4.640 0.002 0.000 0.190 497 D C 1.978 178.231 176.300 -0.078 0.000 1.011 497 D CA 1.890 55.913 54.000 0.039 0.000 0.860 497 D CB -0.073 40.779 40.800 0.085 0.000 0.961 497 D HN 0.413 nan 8.370 nan 0.000 0.453 498 V N 0.415 120.098 119.914 -0.385 0.000 2.439 498 V HA -0.270 3.851 4.120 0.002 0.000 0.253 498 V C 2.634 178.614 176.094 -0.189 0.000 1.074 498 V CA 1.175 63.139 62.300 -0.561 0.000 1.076 498 V CB -0.466 30.940 31.823 -0.695 0.000 0.664 498 V HN 0.104 nan 8.190 nan 0.000 0.461 499 V N -0.018 119.837 119.914 -0.099 0.000 2.277 499 V HA -0.308 3.813 4.120 0.002 0.000 0.253 499 V C 1.643 177.774 176.094 0.062 0.000 1.067 499 V CA 2.490 64.779 62.300 -0.017 0.000 1.047 499 V CB -1.097 30.720 31.823 -0.011 0.000 0.649 499 V HN 0.682 nan 8.190 nan 0.000 0.447 500 T N -0.873 113.733 114.554 0.086 0.000 4.309 500 T HA 0.187 4.539 4.350 0.002 0.000 0.242 500 T C 0.735 175.580 174.700 0.242 0.000 1.142 500 T CA 0.154 62.345 62.100 0.151 0.000 1.042 500 T CB -0.523 68.432 68.868 0.144 0.000 1.366 500 T HN 0.510 nan 8.240 nan 0.000 0.942 501 H N 2.753 121.877 119.070 0.089 0.000 1.460 501 H HA -0.316 4.242 4.556 0.002 0.000 0.091 501 H C 2.218 177.684 175.328 0.230 0.000 1.000 501 H CA 2.737 58.862 56.048 0.127 0.000 1.900 501 H CB -0.118 29.703 29.762 0.098 0.000 2.257 501 H HN 0.440 nan 8.280 nan 0.000 0.961 502 Q N 0.328 120.321 119.800 0.321 0.000 2.062 502 Q HA -0.241 4.100 4.340 0.002 0.000 0.209 502 Q C 2.363 178.487 176.000 0.207 0.000 0.996 502 Q CA 1.871 57.809 55.803 0.225 0.000 0.859 502 Q CB -0.500 28.365 28.738 0.211 0.000 0.920 502 Q HN 0.548 nan 8.270 nan 0.000 0.415 503 K N 0.175 120.697 120.400 0.204 0.000 2.052 503 K HA -0.239 4.083 4.320 0.002 0.000 0.215 503 K C 1.834 178.547 176.600 0.188 0.000 1.053 503 K CA 1.978 58.365 56.287 0.166 0.000 0.934 503 K CB -0.424 32.172 32.500 0.161 0.000 0.717 503 K HN 0.313 nan 8.250 nan 0.000 0.450 504 W N 1.609 122.959 121.300 0.083 0.000 2.350 504 W HA -0.208 4.453 4.660 0.003 0.000 0.289 504 W C 1.931 178.541 176.519 0.151 0.000 1.215 504 W CA 2.065 59.476 57.345 0.110 0.000 1.236 504 W CB -0.134 29.383 29.460 0.095 0.000 1.130 504 W HN 0.088 nan 8.180 nan 0.000 0.541 505 S N -0.211 115.610 115.700 0.203 0.000 2.382 505 S HA 0.056 4.528 4.470 0.002 0.000 0.228 505 S C 1.595 176.171 174.600 -0.040 0.000 1.027 505 S CA 1.269 59.482 58.200 0.022 0.000 0.991 505 S CB -0.704 62.570 63.200 0.124 0.000 0.823 505 S HN 0.738 nan 8.310 nan 0.000 0.469 506 G N 0.084 108.880 108.800 -0.006 0.000 2.148 506 G HA2 0.075 4.037 3.960 0.002 0.000 0.120 506 G HA3 0.075 4.037 3.960 0.002 0.000 0.120 506 G C 0.639 175.584 174.900 0.075 0.000 1.034 506 G CA 0.260 45.351 45.100 -0.015 0.000 0.710 506 G HN 0.599 nan 8.290 nan 0.000 0.495 507 A N 1.226 124.090 122.820 0.074 0.000 1.851 507 A HA -0.113 4.209 4.320 0.002 0.000 0.216 507 A C 2.305 179.925 177.584 0.060 0.000 1.195 507 A CA 2.312 54.394 52.037 0.074 0.000 0.622 507 A CB -0.493 18.556 19.000 0.082 0.000 0.831 507 A HN 0.499 nan 8.150 nan 0.000 0.444 508 N N -1.326 117.408 118.700 0.056 0.000 2.120 508 N HA -0.208 4.534 4.740 0.002 0.000 0.188 508 N C 1.637 177.168 175.510 0.034 0.000 1.024 508 N CA 1.775 54.848 53.050 0.037 0.000 0.852 508 N CB -0.805 37.703 38.487 0.036 0.000 1.003 508 N HN 0.652 nan 8.380 nan 0.000 0.424 509 Y N 2.380 122.629 120.300 -0.085 0.000 2.069 509 Y HA -0.258 4.294 4.550 0.002 0.000 0.278 509 Y C 2.383 178.230 175.900 -0.087 0.000 1.175 509 Y CA 1.508 59.536 58.100 -0.120 0.000 1.134 509 Y CB -0.468 37.861 38.460 -0.217 0.000 0.965 509 Y HN -0.185 nan 8.280 nan 0.000 0.498 510 V N 0.392 120.300 119.914 -0.011 0.000 2.307 510 V HA -0.279 3.843 4.120 0.002 0.000 0.245 510 V C 2.211 178.242 176.094 -0.106 0.000 1.045 510 V CA 2.011 64.266 62.300 -0.076 0.000 1.024 510 V CB -0.887 30.950 31.823 0.023 0.000 0.651 510 V HN 0.454 nan 8.190 nan 0.000 0.449 511 D N 1.098 121.465 120.400 -0.054 0.000 2.242 511 D HA -0.252 4.389 4.640 0.002 0.000 0.193 511 D C 1.817 178.068 176.300 -0.083 0.000 1.005 511 D CA 2.277 56.248 54.000 -0.048 0.000 0.856 511 D CB -0.469 40.320 40.800 -0.019 0.000 1.001 511 D HN 0.401 nan 8.370 nan 0.000 0.452 512 N N -0.473 118.168 118.700 -0.099 0.000 2.247 512 N HA -0.158 4.583 4.740 0.002 0.000 0.189 512 N C 1.768 177.184 175.510 -0.156 0.000 1.009 512 N CA 0.785 53.767 53.050 -0.114 0.000 0.872 512 N CB -0.255 38.164 38.487 -0.113 0.000 0.980 512 N HN 0.343 nan 8.380 nan 0.000 0.436 513 M N -0.022 119.442 119.600 -0.227 0.000 2.067 513 M HA -0.087 4.394 4.480 0.002 0.000 0.260 513 M C 1.954 178.168 176.300 -0.143 0.000 1.069 513 M CA 1.278 56.433 55.300 -0.242 0.000 1.117 513 M CB -0.850 31.564 32.600 -0.309 0.000 1.334 513 M HN 0.162 nan 8.290 nan 0.000 0.407 514 L N -0.481 120.677 121.223 -0.109 0.000 2.056 514 L HA -0.213 4.128 4.340 0.002 0.000 0.207 514 L C 2.458 179.290 176.870 -0.063 0.000 1.078 514 L CA 1.201 55.997 54.840 -0.072 0.000 0.749 514 L CB -0.571 41.456 42.059 -0.053 0.000 0.901 514 L HN 0.272 nan 8.230 nan 0.000 0.433 515 K N -0.297 120.065 120.400 -0.064 0.000 2.160 515 K HA -0.255 4.067 4.320 0.002 0.000 0.206 515 K C 2.135 178.702 176.600 -0.055 0.000 1.047 515 K CA 1.851 58.107 56.287 -0.052 0.000 0.930 515 K CB -0.152 32.319 32.500 -0.049 0.000 0.720 515 K HN 0.235 nan 8.250 nan 0.000 0.450 516 M N 1.121 120.678 119.600 -0.072 0.000 2.099 516 M HA -0.149 4.332 4.480 0.002 0.000 0.262 516 M C 1.737 178.003 176.300 -0.057 0.000 1.067 516 M CA 1.561 56.819 55.300 -0.070 0.000 1.124 516 M CB -0.026 32.517 32.600 -0.096 0.000 1.353 516 M HN 0.106 nan 8.290 nan 0.000 0.410 517 I N -3.198 117.337 120.570 -0.058 0.000 2.404 517 I HA -0.083 4.088 4.170 0.002 0.000 0.231 517 I C 2.103 178.197 176.117 -0.038 0.000 1.064 517 I CA 1.204 62.476 61.300 -0.046 0.000 1.383 517 I CB -1.807 36.164 38.000 -0.047 0.000 1.171 517 I HN 0.140 nan 8.210 nan 0.000 0.422 518 T N 1.477 116.009 114.554 -0.037 0.000 2.701 518 T HA -0.217 4.135 4.350 0.002 0.000 0.265 518 T C 1.468 176.151 174.700 -0.028 0.000 1.032 518 T CA 1.969 64.051 62.100 -0.030 0.000 1.158 518 T CB -1.162 67.688 68.868 -0.030 0.000 0.854 518 T HN 0.730 nan 8.240 nan 0.000 0.463 519 G N 0.593 109.374 108.800 -0.032 0.000 2.081 519 G HA2 0.158 4.119 3.960 0.002 0.000 0.864 519 G HA3 0.158 4.119 3.960 0.002 0.000 0.864 519 G C 0.786 175.672 174.900 -0.024 0.000 1.118 519 G CA 0.291 45.374 45.100 -0.029 0.000 1.148 519 G HN 1.284 nan 8.290 nan 0.000 0.671 520 G N 0.000 108.786 108.800 -0.023 0.000 5.446 520 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 520 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 520 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 520 G HN 0.000 nan 8.290 nan 0.000 0.925