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 1qq6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIKAVVFXAY GTLFDVQSVA DATERAYPGR GEYITQVWRQ KQLEYSWLRA DATA SEQUENCE LMGRYADFWS VTREALAYTL GTLGLEPDES FLADMAQAYN RLTPYPDAAQ DATA SEQUENCE CLAELAPLKR AILSNGAPDM LQALVANAGL TDSFDAVISV DAKRVFKPHP DATA SEQUENCE DSYALVEEVL GVTPAEVLFV SSNGFDVGGA KNFGFSVARV ARLSQEALAR DATA SEQUENCE ELVSGTIAPL TMFKALRMRE ETYAEAPDFV VPALGDLPRL VRGMA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.034 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.614 32.600 0.022 0.000 1.302 2 I N 4.139 124.727 120.570 0.031 0.000 2.581 2 I HA 0.050 4.226 4.170 0.011 0.000 0.285 2 I C 0.609 176.735 176.117 0.015 0.000 1.129 2 I CA 0.781 62.095 61.300 0.024 0.000 1.397 2 I CB 0.267 38.276 38.000 0.015 0.000 1.399 2 I HN 0.772 nan 8.210 nan 0.000 0.537 3 K N 4.367 124.778 120.400 0.018 0.000 2.380 3 K HA 0.427 4.753 4.320 0.011 0.000 0.198 3 K C 0.225 176.835 176.600 0.017 0.000 1.070 3 K CA 0.118 56.416 56.287 0.019 0.000 1.040 3 K CB 0.987 33.503 32.500 0.026 0.000 0.903 3 K HN 0.672 nan 8.250 nan 0.000 0.549 4 A N 0.888 123.712 122.820 0.005 0.000 2.547 4 A HA 0.514 4.840 4.320 0.011 0.000 0.297 4 A C -1.255 176.307 177.584 -0.036 0.000 1.056 4 A CA -0.608 51.431 52.037 0.003 0.000 0.688 4 A CB 1.647 20.651 19.000 0.008 0.000 1.282 4 A HN -0.080 nan 8.150 nan 0.000 0.400 5 V N 2.448 122.350 119.914 -0.019 0.000 2.328 5 V HA 0.433 4.559 4.120 0.011 0.000 0.278 5 V C -0.309 175.712 176.094 -0.122 0.000 1.021 5 V CA -0.513 61.707 62.300 -0.134 0.000 0.838 5 V CB 1.167 32.926 31.823 -0.106 0.000 0.999 5 V HN 0.640 nan 8.190 nan 0.000 0.447 6 V N 6.114 125.871 119.914 -0.262 0.000 2.370 6 V HA 0.520 4.646 4.120 0.011 0.000 0.279 6 V C -0.227 175.582 176.094 -0.474 0.000 1.029 6 V CA -0.306 61.899 62.300 -0.158 0.000 0.870 6 V CB 1.116 32.908 31.823 -0.052 0.000 0.984 6 V HN 0.614 nan 8.190 nan 0.000 0.451 10 Y N 1.653 122.133 120.300 0.301 0.000 2.569 10 Y HA 0.378 4.934 4.550 0.011 0.000 0.332 10 Y C 1.738 177.805 175.900 0.277 0.000 1.120 10 Y CA 1.499 59.784 58.100 0.310 0.000 1.416 10 Y CB 0.188 38.838 38.460 0.317 0.000 1.210 10 Y HN 1.416 nan 8.280 nan 0.000 0.528 11 G N 1.849 110.902 108.800 0.422 0.000 2.268 11 G HA2 -0.335 3.632 3.960 0.011 0.000 0.240 11 G HA3 -0.335 3.632 3.960 0.011 0.000 0.240 11 G C 1.012 176.088 174.900 0.293 0.000 1.010 11 G CA 0.655 45.965 45.100 0.350 0.000 0.618 11 G HN 0.597 nan 8.290 nan 0.000 0.516 12 T N 0.125 114.814 114.554 0.224 0.000 3.053 12 T HA 0.355 4.711 4.350 0.011 0.000 0.236 12 T C 2.288 177.023 174.700 0.057 0.000 0.996 12 T CA 1.115 63.263 62.100 0.080 0.000 1.185 12 T CB 0.033 68.937 68.868 0.059 0.000 0.892 12 T HN 0.171 nan 8.240 nan 0.000 0.432 13 L N -0.656 120.573 121.223 0.010 0.000 2.416 13 L HA 0.367 4.713 4.340 0.011 0.000 0.216 13 L C -0.500 176.081 176.870 -0.481 0.000 1.098 13 L CA 0.442 55.093 54.840 -0.316 0.000 0.840 13 L CB 0.329 41.986 42.059 -0.670 0.000 0.981 13 L HN 0.162 nan 8.230 nan 0.000 0.462 14 F N -0.908 119.163 119.950 0.202 0.000 2.529 14 F HA 0.276 4.809 4.527 0.010 0.000 0.320 14 F C 0.049 175.849 175.800 0.000 0.000 1.118 14 F CA -1.433 56.590 58.000 0.039 0.000 0.915 14 F CB 1.069 40.074 39.000 0.007 0.000 1.161 14 F HN -0.269 nan 8.300 nan 0.000 0.445 15 D N 2.458 122.748 120.400 -0.184 0.000 2.338 15 D HA 0.107 4.754 4.640 0.011 0.000 0.255 15 D C 1.156 177.394 176.300 -0.104 0.000 1.237 15 D CA 0.139 53.971 54.000 -0.281 0.000 0.883 15 D CB 1.461 41.936 40.800 -0.541 0.000 1.087 15 D HN 0.439 nan 8.370 nan 0.000 0.485 16 V N 2.242 122.146 119.914 -0.016 0.000 3.141 16 V HA -0.119 4.007 4.120 0.011 0.000 0.265 16 V C 1.585 177.569 176.094 -0.184 0.000 1.126 16 V CA 0.889 63.100 62.300 -0.148 0.000 1.141 16 V CB -0.251 31.570 31.823 -0.003 0.000 0.743 16 V HN 0.381 nan 8.190 nan 0.000 0.492 17 Q N 1.897 121.639 119.800 -0.097 0.000 2.378 17 Q HA -0.011 4.336 4.340 0.011 0.000 0.205 17 Q C 2.388 178.330 176.000 -0.097 0.000 0.954 17 Q CA 1.509 57.266 55.803 -0.078 0.000 0.901 17 Q CB -0.246 28.475 28.738 -0.028 0.000 0.981 17 Q HN 0.937 nan 8.270 nan 0.000 0.483 18 S N 0.063 115.680 115.700 -0.137 0.000 2.660 18 S HA -0.031 4.445 4.470 0.011 0.000 0.228 18 S C 1.624 176.158 174.600 -0.111 0.000 0.966 18 S CA 0.602 58.731 58.200 -0.118 0.000 0.940 18 S CB -0.606 62.516 63.200 -0.130 0.000 0.773 18 S HN 0.239 nan 8.310 nan 0.000 0.535 19 V N -2.161 117.671 119.914 -0.137 0.000 3.623 19 V HA 0.471 4.597 4.120 0.011 0.000 0.271 19 V C 2.265 178.376 176.094 0.029 0.000 1.248 19 V CA 0.333 62.593 62.300 -0.066 0.000 1.156 19 V CB -1.386 30.382 31.823 -0.092 0.000 0.870 19 V HN 0.437 nan 8.190 nan 0.000 0.453 20 A N 1.360 124.183 122.820 0.005 0.000 1.892 20 A HA -0.265 4.061 4.320 0.011 0.000 0.218 20 A C 1.936 179.549 177.584 0.048 0.000 1.188 20 A CA 2.470 54.525 52.037 0.031 0.000 0.631 20 A CB -0.778 18.230 19.000 0.013 0.000 0.822 20 A HN 0.572 nan 8.150 nan 0.000 0.447 21 D N -0.380 120.040 120.400 0.034 0.000 2.269 21 D HA 0.065 4.711 4.640 0.011 0.000 0.208 21 D C 2.082 178.413 176.300 0.051 0.000 0.963 21 D CA 1.214 55.237 54.000 0.038 0.000 0.864 21 D CB -0.263 40.551 40.800 0.023 0.000 0.936 21 D HN 0.475 nan 8.370 nan 0.000 0.505 22 A N 0.737 123.595 122.820 0.064 0.000 1.898 22 A HA -0.099 4.227 4.320 0.011 0.000 0.214 22 A C 2.362 180.006 177.584 0.100 0.000 1.183 22 A CA 1.950 54.033 52.037 0.076 0.000 0.622 22 A CB -0.750 18.310 19.000 0.101 0.000 0.824 22 A HN 0.332 nan 8.150 nan 0.000 0.444 23 T N -2.191 112.443 114.554 0.134 0.000 2.904 23 T HA -0.094 4.263 4.350 0.011 0.000 0.267 23 T C 1.554 176.334 174.700 0.134 0.000 1.059 23 T CA 1.507 63.692 62.100 0.142 0.000 1.137 23 T CB -0.250 68.719 68.868 0.169 0.000 0.879 23 T HN 0.362 nan 8.240 nan 0.000 0.467 24 E N 1.220 121.487 120.200 0.112 0.000 2.472 24 E HA -0.013 4.343 4.350 0.011 0.000 0.200 24 E C 2.158 178.820 176.600 0.103 0.000 1.046 24 E CA 0.621 57.087 56.400 0.109 0.000 0.871 24 E CB -0.163 29.585 29.700 0.081 0.000 0.806 24 E HN 0.576 nan 8.360 nan 0.000 0.533 25 R N -0.924 119.634 120.500 0.098 0.000 2.103 25 R HA 0.260 4.606 4.340 0.011 0.000 0.212 25 R C 2.238 178.609 176.300 0.119 0.000 1.107 25 R CA 0.717 56.867 56.100 0.084 0.000 1.025 25 R CB -0.288 30.047 30.300 0.059 0.000 0.929 25 R HN 0.148 nan 8.270 nan 0.000 0.456 26 A N 0.510 123.428 122.820 0.163 0.000 2.139 26 A HA -0.186 4.140 4.320 0.011 0.000 0.221 26 A C 0.135 177.869 177.584 0.251 0.000 1.159 26 A CA 1.242 53.430 52.037 0.252 0.000 0.662 26 A CB -0.161 18.994 19.000 0.257 0.000 0.796 26 A HN 0.467 nan 8.150 nan 0.000 0.463 27 Y N -1.831 118.511 120.300 0.069 0.000 2.326 27 Y HA 0.305 4.861 4.550 0.009 0.000 0.320 27 Y C -3.050 172.876 175.900 0.044 0.000 1.183 27 Y CA -2.717 55.410 58.100 0.044 0.000 1.472 27 Y CB 0.613 39.096 38.460 0.039 0.000 1.213 27 Y HN -0.037 nan 8.280 nan 0.000 0.449 28 P HA 0.214 nan 4.420 nan 0.000 0.261 28 P C 0.809 178.233 177.300 0.206 0.000 1.173 28 P CA 2.794 65.971 63.100 0.127 0.000 0.760 28 P CB 0.686 32.409 31.700 0.039 0.000 0.783 29 G N 2.907 111.806 108.800 0.165 0.000 2.213 29 G HA2 -0.226 3.740 3.960 0.011 0.000 0.236 29 G HA3 -0.226 3.740 3.960 0.011 0.000 0.236 29 G C 0.854 175.840 174.900 0.144 0.000 0.991 29 G CA -0.330 44.860 45.100 0.150 0.000 0.629 29 G HN 0.518 nan 8.290 nan 0.000 0.517 30 R N 0.326 120.933 120.500 0.178 0.000 2.616 30 R HA 0.306 4.653 4.340 0.011 0.000 0.427 30 R C 1.989 178.374 176.300 0.142 0.000 1.030 30 R CA 0.692 56.853 56.100 0.102 0.000 1.133 30 R CB 0.111 30.335 30.300 -0.126 0.000 1.444 30 R HN 0.372 nan 8.270 nan 0.000 0.578 31 G N 1.024 109.905 108.800 0.136 0.000 2.418 31 G HA2 -0.287 3.680 3.960 0.011 0.000 0.217 31 G HA3 -0.287 3.680 3.960 0.011 0.000 0.217 31 G C 1.237 176.191 174.900 0.090 0.000 1.158 31 G CA 0.695 45.865 45.100 0.117 0.000 0.771 31 G HN 0.392 nan 8.290 nan 0.000 0.545 32 E N -0.655 119.598 120.200 0.088 0.000 2.072 32 E HA -0.203 4.153 4.350 0.011 0.000 0.191 32 E C 2.078 178.694 176.600 0.026 0.000 0.985 32 E CA 0.885 57.319 56.400 0.057 0.000 0.801 32 E CB -0.353 29.396 29.700 0.081 0.000 0.750 32 E HN 0.499 nan 8.360 nan 0.000 0.452 33 Y N 1.337 121.629 120.300 -0.013 0.000 2.145 33 Y HA -0.194 4.362 4.550 0.011 0.000 0.286 33 Y C 1.983 177.842 175.900 -0.068 0.000 1.145 33 Y CA 1.954 60.040 58.100 -0.024 0.000 1.148 33 Y CB -0.274 38.175 38.460 -0.019 0.000 0.981 33 Y HN 0.027 nan 8.280 nan 0.000 0.507 34 I N -0.595 119.893 120.570 -0.137 0.000 2.179 34 I HA -0.334 3.843 4.170 0.011 0.000 0.242 34 I C 2.273 178.342 176.117 -0.080 0.000 1.088 34 I CA 1.804 63.010 61.300 -0.158 0.000 1.357 34 I CB -0.799 37.216 38.000 0.025 0.000 1.051 34 I HN 0.219 nan 8.210 nan 0.000 0.409 35 T N 0.408 114.953 114.554 -0.016 0.000 2.653 35 T HA -0.234 4.122 4.350 0.011 0.000 0.268 35 T C 1.894 176.488 174.700 -0.176 0.000 1.035 35 T CA 1.408 63.512 62.100 0.007 0.000 1.154 35 T CB -0.189 68.662 68.868 -0.029 0.000 0.862 35 T HN 0.320 nan 8.240 nan 0.000 0.441 36 Q N 0.321 119.845 119.800 -0.461 0.000 2.049 36 Q HA 0.057 4.403 4.340 0.011 0.000 0.198 36 Q C 2.703 178.152 176.000 -0.918 0.000 0.971 36 Q CA 0.884 56.118 55.803 -0.947 0.000 0.833 36 Q CB -1.026 26.570 28.738 -1.903 0.000 0.896 36 Q HN 0.415 nan 8.270 nan 0.000 0.434 37 V N 0.224 119.683 119.914 -0.758 0.000 2.515 37 V HA -0.183 3.943 4.120 0.011 0.000 0.250 37 V C 1.912 177.904 176.094 -0.170 0.000 1.058 37 V CA 1.311 63.398 62.300 -0.355 0.000 1.064 37 V CB -0.604 30.975 31.823 -0.405 0.000 0.675 37 V HN 0.380 nan 8.190 nan 0.000 0.461 38 W N 1.897 122.982 121.300 -0.358 0.000 2.333 38 W HA -0.211 4.454 4.660 0.009 0.000 0.316 38 W C 2.704 179.011 176.519 -0.352 0.000 1.215 38 W CA 2.228 59.389 57.345 -0.306 0.000 1.278 38 W CB -0.700 28.638 29.460 -0.203 0.000 1.154 38 W HN 0.169 nan 8.180 nan 0.000 0.486 39 R N 0.949 121.351 120.500 -0.163 0.000 2.081 39 R HA -0.227 4.120 4.340 0.011 0.000 0.235 39 R C 2.245 178.394 176.300 -0.252 0.000 1.131 39 R CA 2.404 58.350 56.100 -0.257 0.000 0.960 39 R CB -1.310 28.915 30.300 -0.125 0.000 0.856 39 R HN 0.230 nan 8.270 nan 0.000 0.436 40 Q N 0.536 120.225 119.800 -0.185 0.000 2.030 40 Q HA -0.133 4.213 4.340 0.011 0.000 0.204 40 Q C 1.589 177.370 176.000 -0.364 0.000 0.986 40 Q CA 2.040 57.752 55.803 -0.153 0.000 0.843 40 Q CB -0.105 28.673 28.738 0.067 0.000 0.904 40 Q HN 0.153 nan 8.270 nan 0.000 0.420 41 K N 0.194 120.327 120.400 -0.446 0.000 2.148 41 K HA -0.147 4.180 4.320 0.011 0.000 0.204 41 K C 1.999 178.028 176.600 -0.952 0.000 1.050 41 K CA 1.286 57.083 56.287 -0.816 0.000 0.942 41 K CB -0.273 31.653 32.500 -0.955 0.000 0.724 41 K HN 0.515 nan 8.250 nan 0.000 0.446 42 Q N 0.838 120.232 119.800 -0.677 0.000 2.061 42 Q HA -0.153 4.193 4.340 0.011 0.000 0.204 42 Q C 2.174 177.752 176.000 -0.703 0.000 0.984 42 Q CA 1.345 56.726 55.803 -0.704 0.000 0.846 42 Q CB -0.057 28.216 28.738 -0.774 0.000 0.902 42 Q HN 0.242 nan 8.270 nan 0.000 0.421 43 L N 0.337 121.128 121.223 -0.720 0.000 1.994 43 L HA -0.198 4.148 4.340 0.011 0.000 0.208 43 L C 2.446 178.362 176.870 -1.589 0.000 1.071 43 L CA 1.535 55.712 54.840 -1.105 0.000 0.745 43 L CB -0.482 40.925 42.059 -1.086 0.000 0.892 43 L HN 0.299 nan 8.230 nan 0.000 0.431 44 E N -0.651 118.879 120.200 -1.116 0.000 2.097 44 E HA -0.251 4.105 4.350 0.011 0.000 0.196 44 E C 2.150 178.631 176.600 -0.198 0.000 1.000 44 E CA 1.417 57.476 56.400 -0.569 0.000 0.804 44 E CB -0.116 29.434 29.700 -0.249 0.000 0.740 44 E HN 0.435 nan 8.360 nan 0.000 0.454 45 Y N 0.670 120.691 120.300 -0.465 0.000 2.314 45 Y HA -0.130 4.427 4.550 0.011 0.000 0.293 45 Y C 2.811 178.515 175.900 -0.327 0.000 1.129 45 Y CA 1.027 58.928 58.100 -0.332 0.000 1.201 45 Y CB -0.892 37.359 38.460 -0.348 0.000 0.999 45 Y HN 0.080 nan 8.280 nan 0.000 0.541 46 S N -1.112 114.356 115.700 -0.387 0.000 2.368 46 S HA -0.161 4.316 4.470 0.011 0.000 0.224 46 S C 1.841 176.442 174.600 0.001 0.000 1.029 46 S CA 0.980 58.834 58.200 -0.578 0.000 0.988 46 S CB -0.809 61.831 63.200 -0.933 0.000 0.838 46 S HN 0.397 nan 8.310 nan 0.000 0.462 47 W N 1.721 123.002 121.300 -0.032 0.000 2.379 47 W HA 0.252 4.918 4.660 0.010 0.000 0.307 47 W C 2.282 178.846 176.519 0.075 0.000 1.200 47 W CA -0.136 57.233 57.345 0.040 0.000 1.297 47 W CB -1.342 28.097 29.460 -0.035 0.000 1.140 47 W HN 0.331 nan 8.180 nan 0.000 0.507 48 L N -0.125 121.255 121.223 0.262 0.000 2.072 48 L HA -0.105 4.241 4.340 0.011 0.000 0.205 48 L C 2.730 179.673 176.870 0.122 0.000 1.079 48 L CA 1.189 56.124 54.840 0.159 0.000 0.752 48 L CB -0.807 41.307 42.059 0.091 0.000 0.906 48 L HN -0.129 nan 8.230 nan 0.000 0.436 49 R N -0.021 120.547 120.500 0.113 0.000 2.073 49 R HA -0.162 4.184 4.340 0.011 0.000 0.234 49 R C 2.428 178.860 176.300 0.221 0.000 1.134 49 R CA 1.489 57.667 56.100 0.130 0.000 0.952 49 R CB -0.474 29.903 30.300 0.128 0.000 0.850 49 R HN 0.364 nan 8.270 nan 0.000 0.433 50 A N 0.993 124.017 122.820 0.340 0.000 1.877 50 A HA -0.158 4.169 4.320 0.011 0.000 0.216 50 A C 2.042 179.774 177.584 0.246 0.000 1.186 50 A CA 1.043 53.287 52.037 0.344 0.000 0.620 50 A CB -0.501 18.776 19.000 0.461 0.000 0.822 50 A HN 0.224 nan 8.150 nan 0.000 0.443 51 L N -1.021 120.337 121.223 0.225 0.000 2.131 51 L HA -0.018 4.328 4.340 0.011 0.000 0.210 51 L C 2.386 179.325 176.870 0.117 0.000 1.092 51 L CA 2.134 57.070 54.840 0.159 0.000 0.759 51 L CB -0.404 41.735 42.059 0.133 0.000 0.903 51 L HN 0.509 nan 8.230 nan 0.000 0.435 52 M N -1.274 118.392 119.600 0.110 0.000 2.562 52 M HA 0.132 4.618 4.480 0.011 0.000 0.257 52 M C 1.153 177.500 176.300 0.079 0.000 1.099 52 M CA 0.923 56.269 55.300 0.076 0.000 1.099 52 M CB -0.034 32.600 32.600 0.056 0.000 1.427 52 M HN 0.397 nan 8.290 nan 0.000 0.489 53 G N 1.617 110.480 108.800 0.106 0.000 2.198 53 G HA2 -0.229 3.737 3.960 0.011 0.000 0.257 53 G HA3 -0.229 3.737 3.960 0.011 0.000 0.257 53 G C -0.344 174.612 174.900 0.094 0.000 1.042 53 G CA -0.124 45.033 45.100 0.096 0.000 0.791 53 G HN 0.416 nan 8.290 nan 0.000 0.502 54 R N -0.497 120.070 120.500 0.112 0.000 2.748 54 R HA 0.247 4.594 4.340 0.011 0.000 0.283 54 R C -0.117 176.267 176.300 0.140 0.000 1.507 54 R CA -0.991 55.168 56.100 0.099 0.000 1.666 54 R CB 0.020 30.351 30.300 0.051 0.000 1.237 54 R HN 0.446 nan 8.270 nan 0.000 0.633 55 Y N 1.016 121.341 120.300 0.043 0.000 2.497 55 Y HA 0.291 4.848 4.550 0.011 0.000 0.334 55 Y C -0.276 175.665 175.900 0.068 0.000 1.199 55 Y CA -0.084 58.047 58.100 0.051 0.000 1.425 55 Y CB 0.793 39.215 38.460 -0.063 0.000 1.291 55 Y HN 0.506 nan 8.280 nan 0.000 0.562 56 A N 5.009 127.504 122.820 -0.541 0.000 2.515 56 A HA 0.445 4.771 4.320 0.011 0.000 0.298 56 A C -1.151 176.044 177.584 -0.649 0.000 1.059 56 A CA -0.651 51.155 52.037 -0.386 0.000 0.698 56 A CB 0.707 19.634 19.000 -0.122 0.000 1.289 56 A HN 0.828 nan 8.150 nan 0.000 0.404 57 D N 0.070 120.316 120.400 -0.256 0.000 2.369 57 D HA 0.091 4.738 4.640 0.011 0.000 0.241 57 D C 0.504 177.011 176.300 0.344 0.000 1.271 57 D CA -0.323 53.706 54.000 0.049 0.000 0.942 57 D CB 0.134 41.096 40.800 0.270 0.000 1.129 57 D HN 0.281 nan 8.370 nan 0.000 0.476 58 F N -0.648 119.517 119.950 0.358 0.000 2.408 58 F HA -0.006 4.528 4.527 0.011 0.000 0.300 58 F C 1.637 177.521 175.800 0.140 0.000 1.090 58 F CA 0.475 58.604 58.000 0.215 0.000 1.427 58 F CB -0.156 38.999 39.000 0.260 0.000 1.070 58 F HN 0.569 nan 8.300 nan 0.000 0.549 59 W N -0.181 121.188 121.300 0.116 0.000 2.418 59 W HA -0.168 4.499 4.660 0.011 0.000 0.292 59 W C 2.072 178.563 176.519 -0.046 0.000 1.213 59 W CA 1.403 58.757 57.345 0.015 0.000 1.283 59 W CB -0.242 29.257 29.460 0.066 0.000 1.119 59 W HN -0.120 nan 8.180 nan 0.000 0.542 60 S N 0.769 116.421 115.700 -0.079 0.000 2.357 60 S HA -0.172 4.304 4.470 0.011 0.000 0.221 60 S C 1.797 176.250 174.600 -0.244 0.000 1.031 60 S CA 1.475 59.559 58.200 -0.194 0.000 0.982 60 S CB -0.797 62.361 63.200 -0.070 0.000 0.853 60 S HN 0.085 nan 8.310 nan 0.000 0.458 61 V N 2.026 121.806 119.914 -0.223 0.000 2.252 61 V HA -0.252 3.874 4.120 0.011 0.000 0.249 61 V C 2.569 178.405 176.094 -0.429 0.000 1.056 61 V CA 2.298 64.417 62.300 -0.301 0.000 1.022 61 V CB -1.426 30.134 31.823 -0.440 0.000 0.641 61 V HN 0.515 nan 8.190 nan 0.000 0.445 62 T N -0.578 113.593 114.554 -0.637 0.000 2.720 62 T HA -0.236 4.120 4.350 0.011 0.000 0.268 62 T C 2.051 176.582 174.700 -0.281 0.000 1.037 62 T CA 1.784 63.525 62.100 -0.598 0.000 1.144 62 T CB -0.250 68.208 68.868 -0.683 0.000 0.864 62 T HN 0.445 nan 8.240 nan 0.000 0.444 63 R N 0.687 120.923 120.500 -0.440 0.000 2.073 63 R HA -0.008 4.338 4.340 0.011 0.000 0.229 63 R C 2.595 178.757 176.300 -0.230 0.000 1.120 63 R CA 1.213 57.081 56.100 -0.386 0.000 0.967 63 R CB -0.148 29.842 30.300 -0.516 0.000 0.862 63 R HN 0.544 nan 8.270 nan 0.000 0.436 64 E N 0.634 120.738 120.200 -0.160 0.000 2.077 64 E HA -0.182 4.174 4.350 0.011 0.000 0.193 64 E C 1.999 178.652 176.600 0.088 0.000 0.989 64 E CA 1.232 57.623 56.400 -0.015 0.000 0.800 64 E CB -0.111 29.602 29.700 0.021 0.000 0.746 64 E HN 0.348 nan 8.360 nan 0.000 0.452 65 A N 1.201 124.007 122.820 -0.022 0.000 1.930 65 A HA -0.127 4.199 4.320 0.011 0.000 0.217 65 A C 2.157 179.621 177.584 -0.200 0.000 1.175 65 A CA 0.829 52.748 52.037 -0.197 0.000 0.627 65 A CB -0.394 18.405 19.000 -0.335 0.000 0.815 65 A HN 0.211 nan 8.150 nan 0.000 0.443 66 L N -0.220 120.767 121.223 -0.393 0.000 2.056 66 L HA -0.005 4.341 4.340 0.011 0.000 0.207 66 L C 2.621 179.253 176.870 -0.397 0.000 1.078 66 L CA 2.122 56.469 54.840 -0.822 0.000 0.749 66 L CB -0.804 40.630 42.059 -1.041 0.000 0.901 66 L HN 0.318 nan 8.230 nan 0.000 0.433 67 A N -1.240 121.450 122.820 -0.217 0.000 1.902 67 A HA -0.294 4.032 4.320 0.011 0.000 0.217 67 A C 2.312 179.860 177.584 -0.060 0.000 1.181 67 A CA 1.865 53.829 52.037 -0.122 0.000 0.623 67 A CB -1.277 17.677 19.000 -0.077 0.000 0.818 67 A HN 0.640 nan 8.150 nan 0.000 0.443 68 Y N 1.331 121.574 120.300 -0.096 0.000 2.097 68 Y HA -0.241 4.315 4.550 0.010 0.000 0.282 68 Y C 2.686 178.538 175.900 -0.080 0.000 1.152 68 Y CA 2.532 60.604 58.100 -0.046 0.000 1.136 68 Y CB -0.854 37.615 38.460 0.016 0.000 0.975 68 Y HN 0.314 nan 8.280 nan 0.000 0.498 69 T N 1.529 116.150 114.554 0.112 0.000 2.652 69 T HA -0.220 4.137 4.350 0.011 0.000 0.267 69 T C 2.037 176.704 174.700 -0.055 0.000 1.039 69 T CA 2.025 64.140 62.100 0.025 0.000 1.153 69 T CB -0.651 68.150 68.868 -0.112 0.000 0.863 69 T HN 0.336 nan 8.240 nan 0.000 0.428 70 L N 0.654 121.804 121.223 -0.122 0.000 2.131 70 L HA -0.008 4.338 4.340 0.011 0.000 0.210 70 L C 3.026 179.830 176.870 -0.109 0.000 1.092 70 L CA 1.250 56.030 54.840 -0.099 0.000 0.759 70 L CB -1.087 40.895 42.059 -0.127 0.000 0.903 70 L HN 0.372 nan 8.230 nan 0.000 0.435 71 G N 0.169 108.875 108.800 -0.156 0.000 2.422 71 G HA2 -0.297 3.670 3.960 0.011 0.000 0.218 71 G HA3 -0.297 3.670 3.960 0.011 0.000 0.218 71 G C 1.703 176.487 174.900 -0.193 0.000 1.146 71 G CA 1.334 46.325 45.100 -0.182 0.000 0.769 71 G HN 0.470 nan 8.290 nan 0.000 0.547 72 T N -0.382 114.041 114.554 -0.219 0.000 2.881 72 T HA 0.023 4.379 4.350 0.011 0.000 0.270 72 T C 2.223 176.853 174.700 -0.117 0.000 1.068 72 T CA 0.873 62.878 62.100 -0.159 0.000 1.131 72 T CB -0.228 68.619 68.868 -0.035 0.000 0.871 72 T HN 0.206 nan 8.240 nan 0.000 0.479 73 L N 0.514 121.671 121.223 -0.111 0.000 2.591 73 L HA 0.347 4.693 4.340 0.011 0.000 0.228 73 L C 2.089 178.923 176.870 -0.060 0.000 1.133 73 L CA 0.496 55.242 54.840 -0.157 0.000 0.880 73 L CB -0.447 41.452 42.059 -0.267 0.000 1.033 73 L HN 0.651 nan 8.230 nan 0.000 0.450 74 G N 0.175 108.937 108.800 -0.064 0.000 2.157 74 G HA2 -0.240 3.726 3.960 0.011 0.000 0.239 74 G HA3 -0.240 3.726 3.960 0.011 0.000 0.239 74 G C 0.151 175.027 174.900 -0.040 0.000 0.982 74 G CA -0.322 44.751 45.100 -0.045 0.000 0.650 74 G HN 0.194 nan 8.290 nan 0.000 0.527 75 L N 0.426 121.622 121.223 -0.045 0.000 2.375 75 L HA 0.611 4.957 4.340 0.011 0.000 0.271 75 L C 0.203 176.997 176.870 -0.127 0.000 1.107 75 L CA -0.628 54.163 54.840 -0.082 0.000 0.806 75 L CB 1.034 43.045 42.059 -0.080 0.000 1.146 75 L HN -0.045 nan 8.230 nan 0.000 0.447 76 E N 2.730 122.839 120.200 -0.152 0.000 3.568 76 E HA 0.269 4.625 4.350 0.011 0.000 0.213 76 E C -2.235 174.249 176.600 -0.193 0.000 1.197 76 E CA -1.388 54.924 56.400 -0.147 0.000 1.126 76 E CB 0.488 30.124 29.700 -0.107 0.000 1.285 76 E HN 0.435 nan 8.360 nan 0.000 0.418 77 P HA 0.086 nan 4.420 nan 0.000 0.272 77 P C -0.237 176.971 177.300 -0.153 0.000 1.223 77 P CA -0.229 62.644 63.100 -0.378 0.000 0.784 77 P CB 1.016 32.318 31.700 -0.664 0.000 0.923 78 D N -0.266 120.091 120.400 -0.071 0.000 2.387 78 D HA 0.046 4.692 4.640 0.011 0.000 0.251 78 D C 1.056 177.390 176.300 0.056 0.000 1.141 78 D CA -0.508 53.492 54.000 -0.000 0.000 0.987 78 D CB 0.458 41.268 40.800 0.016 0.000 1.116 78 D HN 0.292 nan 8.370 nan 0.000 0.491 79 E N 0.197 120.418 120.200 0.035 0.000 2.097 79 E HA -0.259 4.097 4.350 0.011 0.000 0.196 79 E C 1.814 178.456 176.600 0.071 0.000 1.000 79 E CA 1.946 58.367 56.400 0.036 0.000 0.804 79 E CB -0.606 29.109 29.700 0.025 0.000 0.740 79 E HN 0.398 nan 8.360 nan 0.000 0.454 80 S N -1.327 114.424 115.700 0.086 0.000 2.368 80 S HA -0.163 4.313 4.470 0.011 0.000 0.225 80 S C 1.832 176.500 174.600 0.114 0.000 1.030 80 S CA 1.263 59.520 58.200 0.094 0.000 0.999 80 S CB -0.643 62.606 63.200 0.083 0.000 0.844 80 S HN 0.464 nan 8.310 nan 0.000 0.459 81 F N 1.869 121.813 119.950 -0.010 0.000 2.146 81 F HA 0.102 4.635 4.527 0.010 0.000 0.298 81 F C 1.787 177.563 175.800 -0.039 0.000 1.096 81 F CA 1.265 59.253 58.000 -0.020 0.000 1.275 81 F CB -0.388 38.591 39.000 -0.035 0.000 1.008 81 F HN 0.193 nan 8.300 nan 0.000 0.480 82 L N -0.087 121.287 121.223 0.251 0.000 2.017 82 L HA -0.177 4.170 4.340 0.011 0.000 0.208 82 L C 2.814 179.654 176.870 -0.050 0.000 1.073 82 L CA 1.254 56.134 54.840 0.068 0.000 0.745 82 L CB -1.267 40.783 42.059 -0.014 0.000 0.894 82 L HN 0.218 nan 8.230 nan 0.000 0.432 83 A N -0.236 122.589 122.820 0.008 0.000 1.933 83 A HA -0.278 4.048 4.320 0.011 0.000 0.218 83 A C 1.936 179.636 177.584 0.193 0.000 1.175 83 A CA 2.110 54.222 52.037 0.126 0.000 0.628 83 A CB -0.606 18.526 19.000 0.219 0.000 0.814 83 A HN 0.455 nan 8.150 nan 0.000 0.444 84 D N -0.992 119.437 120.400 0.048 0.000 2.097 84 D HA -0.156 4.490 4.640 0.011 0.000 0.197 84 D C 1.949 178.222 176.300 -0.046 0.000 0.984 84 D CA 1.663 55.655 54.000 -0.014 0.000 0.826 84 D CB -0.173 40.551 40.800 -0.127 0.000 0.973 84 D HN 0.421 nan 8.370 nan 0.000 0.460 85 M N -0.401 119.093 119.600 -0.177 0.000 2.288 85 M HA 0.055 4.541 4.480 0.011 0.000 0.266 85 M C 1.852 178.235 176.300 0.138 0.000 1.072 85 M CA 1.180 56.400 55.300 -0.134 0.000 1.132 85 M CB 0.115 32.517 32.600 -0.330 0.000 1.386 85 M HN 0.084 nan 8.290 nan 0.000 0.432 86 A N 0.020 122.934 122.820 0.158 0.000 2.125 86 A HA -0.144 4.182 4.320 0.011 0.000 0.219 86 A C 1.855 179.759 177.584 0.533 0.000 1.156 86 A CA 1.011 53.263 52.037 0.358 0.000 0.671 86 A CB -0.576 18.339 19.000 -0.141 0.000 0.794 86 A HN 0.587 nan 8.150 nan 0.000 0.459 87 Q N -0.463 119.614 119.800 0.461 0.000 2.297 87 Q HA -0.136 4.211 4.340 0.011 0.000 0.208 87 Q C 2.261 178.416 176.000 0.259 0.000 0.981 87 Q CA 1.212 57.235 55.803 0.366 0.000 0.876 87 Q CB -0.630 28.229 28.738 0.201 0.000 0.921 87 Q HN 0.713 nan 8.270 nan 0.000 0.446 88 A N -0.442 122.541 122.820 0.270 0.000 2.024 88 A HA -0.195 4.131 4.320 0.011 0.000 0.220 88 A C 1.614 179.220 177.584 0.037 0.000 1.164 88 A CA 1.033 53.161 52.037 0.152 0.000 0.643 88 A CB -0.640 18.485 19.000 0.209 0.000 0.806 88 A HN 0.338 nan 8.150 nan 0.000 0.451 89 Y N 0.317 120.630 120.300 0.023 0.000 2.561 89 Y HA -0.021 4.535 4.550 0.010 0.000 0.291 89 Y C 1.549 177.476 175.900 0.046 0.000 1.141 89 Y CA 1.108 59.171 58.100 -0.061 0.000 1.303 89 Y CB 0.179 38.531 38.460 -0.180 0.000 1.015 89 Y HN 0.339 nan 8.280 nan 0.000 0.547 90 N N -0.370 118.428 118.700 0.164 0.000 2.280 90 N HA 0.064 4.811 4.740 0.011 0.000 0.192 90 N C 0.662 176.154 175.510 -0.030 0.000 1.109 90 N CA 0.408 53.494 53.050 0.059 0.000 0.855 90 N CB 0.176 38.686 38.487 0.038 0.000 0.974 90 N HN 0.361 nan 8.380 nan 0.000 0.482 91 R N 0.070 120.549 120.500 -0.035 0.000 2.596 91 R HA 0.303 4.650 4.340 0.011 0.000 0.369 91 R C -0.061 176.196 176.300 -0.070 0.000 1.042 91 R CA -0.279 55.792 56.100 -0.047 0.000 1.120 91 R CB 0.686 30.975 30.300 -0.018 0.000 1.353 91 R HN 0.027 nan 8.270 nan 0.000 0.564 92 L N 2.458 123.610 121.223 -0.119 0.000 2.525 92 L HA 0.004 4.350 4.340 0.011 0.000 0.278 92 L C 0.906 177.805 176.870 0.047 0.000 1.218 92 L CA 0.509 55.294 54.840 -0.092 0.000 0.878 92 L CB 0.189 42.194 42.059 -0.089 0.000 1.127 92 L HN 0.154 nan 8.230 nan 0.000 0.492 93 T N 1.470 116.029 114.554 0.008 0.000 2.851 93 T HA 0.329 4.686 4.350 0.011 0.000 0.298 93 T C -2.200 172.520 174.700 0.033 0.000 0.977 93 T CA -1.680 60.431 62.100 0.018 0.000 1.126 93 T CB 0.900 69.728 68.868 -0.068 0.000 0.916 93 T HN 0.378 nan 8.240 nan 0.000 0.529 94 P HA 0.126 nan 4.420 nan 0.000 0.272 94 P C -0.565 176.633 177.300 -0.170 0.000 1.223 94 P CA -0.581 62.445 63.100 -0.123 0.000 0.784 94 P CB 0.397 32.024 31.700 -0.123 0.000 0.923 95 Y N 2.762 122.972 120.300 -0.149 0.000 2.597 95 Y HA -0.026 4.530 4.550 0.010 0.000 0.336 95 Y C -0.297 175.552 175.900 -0.084 0.000 1.216 95 Y CA -0.751 57.295 58.100 -0.090 0.000 1.463 95 Y CB -0.598 37.808 38.460 -0.090 0.000 1.303 95 Y HN 0.424 nan 8.280 nan 0.000 0.576 96 P HA -0.243 nan 4.420 nan 0.000 0.217 96 P C 0.378 177.686 177.300 0.014 0.000 1.148 96 P CA 2.051 65.168 63.100 0.030 0.000 0.834 96 P CB 0.222 31.943 31.700 0.035 0.000 0.783 97 D N -1.301 119.116 120.400 0.029 0.000 2.368 97 D HA 0.191 4.837 4.640 0.011 0.000 0.218 97 D C 1.533 177.807 176.300 -0.043 0.000 1.112 97 D CA -0.003 53.991 54.000 -0.010 0.000 0.834 97 D CB -0.360 40.435 40.800 -0.008 0.000 0.953 97 D HN 0.095 nan 8.370 nan 0.000 0.505 98 A N 1.186 123.970 122.820 -0.059 0.000 1.855 98 A HA 0.159 4.485 4.320 0.011 0.000 0.215 98 A C 2.411 179.890 177.584 -0.176 0.000 1.191 98 A CA 1.787 53.740 52.037 -0.139 0.000 0.613 98 A CB -0.880 18.007 19.000 -0.188 0.000 0.829 98 A HN 0.321 nan 8.150 nan 0.000 0.442 99 A N -0.627 122.108 122.820 -0.142 0.000 1.865 99 A HA -0.285 4.041 4.320 0.011 0.000 0.217 99 A C 2.253 179.757 177.584 -0.134 0.000 1.191 99 A CA 2.081 54.030 52.037 -0.147 0.000 0.623 99 A CB -0.798 18.141 19.000 -0.102 0.000 0.826 99 A HN 0.674 nan 8.150 nan 0.000 0.444 100 Q N -0.754 118.990 119.800 -0.094 0.000 2.061 100 Q HA -0.253 4.093 4.340 0.011 0.000 0.204 100 Q C 2.286 178.237 176.000 -0.082 0.000 0.984 100 Q CA 2.212 57.969 55.803 -0.076 0.000 0.846 100 Q CB -0.554 28.152 28.738 -0.053 0.000 0.902 100 Q HN 0.742 nan 8.270 nan 0.000 0.421 101 C N 0.303 119.553 119.300 -0.083 0.000 2.393 101 C HA -0.168 4.298 4.460 0.011 0.000 0.276 101 C C 2.594 177.533 174.990 -0.085 0.000 1.215 101 C CA 1.146 60.126 59.018 -0.062 0.000 1.743 101 C CB -1.229 26.485 27.740 -0.043 0.000 2.044 101 C HN 0.665 nan 8.230 nan 0.000 0.464 102 L N 1.052 122.166 121.223 -0.183 0.000 2.083 102 L HA -0.093 4.254 4.340 0.011 0.000 0.209 102 L C 3.027 179.792 176.870 -0.175 0.000 1.083 102 L CA 1.626 56.317 54.840 -0.249 0.000 0.752 102 L CB -0.751 41.034 42.059 -0.458 0.000 0.899 102 L HN 0.513 nan 8.230 nan 0.000 0.433 103 A N 0.136 122.867 122.820 -0.148 0.000 1.858 103 A HA -0.207 4.119 4.320 0.011 0.000 0.216 103 A C 2.100 179.639 177.584 -0.075 0.000 1.190 103 A CA 1.581 53.552 52.037 -0.110 0.000 0.617 103 A CB -0.460 18.484 19.000 -0.093 0.000 0.827 103 A HN 0.471 nan 8.150 nan 0.000 0.443 104 E N -0.205 119.958 120.200 -0.061 0.000 2.409 104 E HA -0.030 4.326 4.350 0.011 0.000 0.198 104 E C 1.488 178.070 176.600 -0.030 0.000 1.024 104 E CA 0.427 56.802 56.400 -0.042 0.000 0.861 104 E CB -0.192 29.486 29.700 -0.036 0.000 0.788 104 E HN 0.598 nan 8.360 nan 0.000 0.521 105 L N 0.613 121.820 121.223 -0.026 0.000 2.509 105 L HA 0.127 4.474 4.340 0.011 0.000 0.222 105 L C 1.174 178.040 176.870 -0.007 0.000 1.123 105 L CA -0.455 54.385 54.840 0.001 0.000 0.856 105 L CB -0.043 42.050 42.059 0.055 0.000 0.985 105 L HN -0.005 nan 8.230 nan 0.000 0.456 106 A N 1.015 123.818 122.820 -0.029 0.000 2.425 106 A HA 0.230 4.556 4.320 0.011 0.000 0.242 106 A C -1.246 176.327 177.584 -0.019 0.000 1.077 106 A CA -0.740 51.281 52.037 -0.026 0.000 0.781 106 A CB -0.318 18.656 19.000 -0.043 0.000 1.020 106 A HN 0.068 nan 8.150 nan 0.000 0.494 107 P HA 0.120 nan 4.420 nan 0.000 0.249 107 P C 0.040 177.342 177.300 0.003 0.000 1.229 107 P CA -0.014 63.081 63.100 -0.008 0.000 0.788 107 P CB -0.112 31.584 31.700 -0.006 0.000 1.072 108 L N 0.618 121.844 121.223 0.006 0.000 2.554 108 L HA -0.042 4.305 4.340 0.011 0.000 0.293 108 L C 1.151 178.039 176.870 0.030 0.000 1.252 108 L CA 0.412 55.262 54.840 0.016 0.000 0.862 108 L CB -0.036 42.033 42.059 0.016 0.000 1.113 108 L HN -0.042 nan 8.230 nan 0.000 0.510 109 K N 3.065 123.488 120.400 0.038 0.000 2.382 109 K HA 0.236 4.562 4.320 0.011 0.000 0.275 109 K C -0.543 176.114 176.600 0.096 0.000 1.009 109 K CA 0.026 56.348 56.287 0.058 0.000 0.970 109 K CB 0.519 33.052 32.500 0.054 0.000 0.934 109 K HN 0.463 nan 8.250 nan 0.000 0.479 110 R N 0.989 121.572 120.500 0.137 0.000 2.561 110 R HA 0.612 4.958 4.340 0.011 0.000 0.297 110 R C -1.198 175.328 176.300 0.376 0.000 0.969 110 R CA -0.634 55.619 56.100 0.255 0.000 0.879 110 R CB 2.094 32.485 30.300 0.152 0.000 1.178 110 R HN 0.682 nan 8.270 nan 0.000 0.445 111 A N 3.136 126.212 122.820 0.425 0.000 2.609 111 A HA 0.671 4.998 4.320 0.011 0.000 0.291 111 A C -1.252 176.385 177.584 0.089 0.000 1.096 111 A CA -0.712 51.474 52.037 0.249 0.000 0.684 111 A CB 1.371 20.446 19.000 0.126 0.000 1.282 111 A HN 0.614 nan 8.150 nan 0.000 0.412 112 I N 0.757 121.207 120.570 -0.199 0.000 2.441 112 I HA 0.446 4.622 4.170 0.011 0.000 0.295 112 I C -1.121 174.958 176.117 -0.063 0.000 0.994 112 I CA -0.730 60.439 61.300 -0.219 0.000 1.144 112 I CB 1.802 39.518 38.000 -0.473 0.000 1.314 112 I HN 0.526 nan 8.210 nan 0.000 0.445 113 L N 6.594 127.838 121.223 0.035 0.000 2.342 113 L HA 0.566 4.913 4.340 0.011 0.000 0.276 113 L C -0.559 176.367 176.870 0.093 0.000 0.997 113 L CA 0.342 55.243 54.840 0.101 0.000 0.838 113 L CB 1.369 43.596 42.059 0.280 0.000 1.224 113 L HN 0.575 nan 8.230 nan 0.000 0.416 114 S N 3.171 118.883 115.700 0.021 0.000 2.569 114 S HA 0.464 4.941 4.470 0.011 0.000 0.280 114 S C 0.574 175.182 174.600 0.014 0.000 1.111 114 S CA -0.737 57.467 58.200 0.007 0.000 0.887 114 S CB 1.287 64.415 63.200 -0.119 0.000 1.095 114 S HN 0.692 nan 8.310 nan 0.000 0.476 115 N N 1.946 120.639 118.700 -0.013 0.000 2.289 115 N HA -0.008 4.739 4.740 0.011 0.000 0.184 115 N C 1.076 176.465 175.510 -0.203 0.000 1.016 115 N CA 0.923 53.917 53.050 -0.092 0.000 0.872 115 N CB -0.769 37.441 38.487 -0.463 0.000 0.973 115 N HN 0.759 nan 8.380 nan 0.000 0.433 116 G N 0.344 109.075 108.800 -0.115 0.000 2.391 116 G HA2 0.289 4.255 3.960 0.011 0.000 0.234 116 G HA3 0.289 4.255 3.960 0.011 0.000 0.234 116 G C 0.135 175.193 174.900 0.263 0.000 1.284 116 G CA 0.134 45.381 45.100 0.245 0.000 0.873 116 G HN 0.314 nan 8.290 nan 0.000 0.549 117 A N 4.041 127.088 122.820 0.378 0.000 2.406 117 A HA 0.503 4.829 4.320 0.011 0.000 0.243 117 A C -0.527 177.148 177.584 0.152 0.000 1.082 117 A CA -0.735 51.465 52.037 0.271 0.000 0.786 117 A CB 0.424 19.608 19.000 0.306 0.000 1.029 117 A HN 0.487 nan 8.150 nan 0.000 0.495 118 P HA -0.186 nan 4.420 nan 0.000 0.215 118 P C 0.512 177.818 177.300 0.011 0.000 1.163 118 P CA 1.743 64.866 63.100 0.038 0.000 0.894 118 P CB 0.089 31.806 31.700 0.028 0.000 0.791 119 D N -1.715 118.679 120.400 -0.010 0.000 2.219 119 D HA -0.082 4.564 4.640 0.011 0.000 0.205 119 D C 1.927 178.179 176.300 -0.080 0.000 0.970 119 D CA 1.063 55.023 54.000 -0.067 0.000 0.851 119 D CB -0.498 40.226 40.800 -0.126 0.000 0.943 119 D HN 0.240 nan 8.370 nan 0.000 0.488 120 M N 0.082 119.669 119.600 -0.023 0.000 2.064 120 M HA -0.098 4.389 4.480 0.011 0.000 0.260 120 M C 2.346 178.661 176.300 0.026 0.000 1.073 120 M CA 1.178 56.502 55.300 0.040 0.000 1.124 120 M CB -0.329 32.418 32.600 0.245 0.000 1.326 120 M HN -0.032 nan 8.290 nan 0.000 0.410 121 L N -0.352 120.887 121.223 0.027 0.000 2.079 121 L HA -0.260 4.086 4.340 0.011 0.000 0.210 121 L C 2.649 179.473 176.870 -0.078 0.000 1.081 121 L CA 1.466 56.270 54.840 -0.060 0.000 0.752 121 L CB -0.810 41.213 42.059 -0.061 0.000 0.896 121 L HN 0.474 nan 8.230 nan 0.000 0.433 122 Q N -0.140 119.631 119.800 -0.047 0.000 2.079 122 Q HA -0.184 4.162 4.340 0.011 0.000 0.200 122 Q C 2.340 178.314 176.000 -0.044 0.000 0.974 122 Q CA 1.574 57.355 55.803 -0.037 0.000 0.840 122 Q CB -0.016 28.705 28.738 -0.029 0.000 0.898 122 Q HN 0.530 nan 8.270 nan 0.000 0.430 123 A N 0.575 123.359 122.820 -0.060 0.000 1.930 123 A HA -0.161 4.165 4.320 0.011 0.000 0.217 123 A C 1.946 179.483 177.584 -0.078 0.000 1.175 123 A CA 1.117 53.116 52.037 -0.064 0.000 0.627 123 A CB -0.627 18.324 19.000 -0.081 0.000 0.815 123 A HN 0.453 nan 8.150 nan 0.000 0.443 124 L N -0.109 121.040 121.223 -0.124 0.000 2.005 124 L HA -0.096 4.250 4.340 0.011 0.000 0.207 124 L C 2.378 179.111 176.870 -0.227 0.000 1.072 124 L CA 1.966 56.654 54.840 -0.253 0.000 0.744 124 L CB -0.499 41.299 42.059 -0.435 0.000 0.895 124 L HN 0.141 nan 8.230 nan 0.000 0.433 125 V N 0.134 119.971 119.914 -0.128 0.000 2.343 125 V HA -0.270 3.856 4.120 0.011 0.000 0.247 125 V C 2.785 178.932 176.094 0.089 0.000 1.051 125 V CA 1.609 63.954 62.300 0.075 0.000 1.036 125 V CB -1.339 30.544 31.823 0.101 0.000 0.654 125 V HN 0.613 nan 8.190 nan 0.000 0.451 126 A N 0.556 123.395 122.820 0.031 0.000 1.898 126 A HA -0.277 4.049 4.320 0.011 0.000 0.216 126 A C 2.062 179.660 177.584 0.024 0.000 1.181 126 A CA 2.198 54.252 52.037 0.028 0.000 0.620 126 A CB -0.889 18.115 19.000 0.005 0.000 0.819 126 A HN 0.634 nan 8.150 nan 0.000 0.442 127 N N 0.149 118.853 118.700 0.006 0.000 2.289 127 N HA -0.056 4.690 4.740 0.011 0.000 0.184 127 N C 1.384 176.917 175.510 0.038 0.000 1.016 127 N CA 1.561 54.616 53.050 0.008 0.000 0.872 127 N CB -0.258 38.221 38.487 -0.014 0.000 0.973 127 N HN 0.346 nan 8.380 nan 0.000 0.433 128 A N -0.690 122.179 122.820 0.083 0.000 2.218 128 A HA 0.378 4.704 4.320 0.011 0.000 0.209 128 A C 1.383 179.018 177.584 0.085 0.000 1.168 128 A CA 0.489 52.605 52.037 0.132 0.000 0.804 128 A CB -0.746 18.443 19.000 0.316 0.000 0.834 128 A HN 0.451 nan 8.150 nan 0.000 0.482 129 G N -0.620 108.219 108.800 0.064 0.000 2.295 129 G HA2 -0.221 3.745 3.960 0.011 0.000 0.287 129 G HA3 -0.221 3.745 3.960 0.011 0.000 0.287 129 G C 0.328 175.245 174.900 0.028 0.000 1.055 129 G CA 0.569 45.690 45.100 0.035 0.000 0.922 129 G HN 0.569 nan 8.290 nan 0.000 0.503 130 L N -0.292 120.975 121.223 0.074 0.000 2.959 130 L HA 0.146 4.492 4.340 0.011 0.000 0.259 130 L C 2.351 179.269 176.870 0.079 0.000 1.185 130 L CA 0.508 55.371 54.840 0.039 0.000 0.998 130 L CB 0.105 42.240 42.059 0.126 0.000 1.337 130 L HN 0.238 nan 8.230 nan 0.000 0.555 131 T N -0.577 114.036 114.554 0.099 0.000 2.737 131 T HA -0.175 4.181 4.350 0.011 0.000 0.269 131 T C 1.081 175.823 174.700 0.070 0.000 1.040 131 T CA 1.479 63.651 62.100 0.119 0.000 1.142 131 T CB -0.097 68.813 68.868 0.069 0.000 0.861 131 T HN 0.294 nan 8.240 nan 0.000 0.456 132 D N 0.670 121.065 120.400 -0.009 0.000 2.328 132 D HA 0.158 4.804 4.640 0.011 0.000 0.226 132 D C 1.348 177.571 176.300 -0.127 0.000 1.066 132 D CA 0.176 54.151 54.000 -0.043 0.000 0.861 132 D CB 0.179 40.954 40.800 -0.041 0.000 0.912 132 D HN 0.284 nan 8.370 nan 0.000 0.521 133 S N -0.219 115.323 115.700 -0.263 0.000 2.535 133 S HA 0.138 4.614 4.470 0.011 0.000 0.214 133 S C 0.161 174.326 174.600 -0.725 0.000 0.980 133 S CA -0.187 57.690 58.200 -0.538 0.000 0.907 133 S CB 0.396 63.127 63.200 -0.781 0.000 0.790 133 S HN 0.058 nan 8.310 nan 0.000 0.510 134 F N 1.375 121.307 119.950 -0.029 0.000 2.520 134 F HA 0.424 4.957 4.527 0.010 0.000 0.322 134 F C 0.744 176.546 175.800 0.003 0.000 1.103 134 F CA -1.645 56.347 58.000 -0.012 0.000 0.926 134 F CB 1.204 40.199 39.000 -0.009 0.000 1.154 134 F HN -0.117 nan 8.300 nan 0.000 0.453 135 D N 1.808 122.331 120.400 0.204 0.000 2.277 135 D HA 0.198 4.845 4.640 0.011 0.000 0.208 135 D C 0.312 176.684 176.300 0.119 0.000 0.962 135 D CA 0.876 54.950 54.000 0.124 0.000 0.865 135 D CB 0.464 41.321 40.800 0.095 0.000 0.939 135 D HN 0.448 nan 8.370 nan 0.000 0.510 136 A N -0.088 122.820 122.820 0.147 0.000 2.582 136 A HA 0.436 4.762 4.320 0.011 0.000 0.297 136 A C -1.370 176.229 177.584 0.026 0.000 1.059 136 A CA -0.607 51.479 52.037 0.080 0.000 0.705 136 A CB 1.448 20.483 19.000 0.058 0.000 1.279 136 A HN -0.117 nan 8.150 nan 0.000 0.404 137 V N 3.398 123.299 119.914 -0.022 0.000 2.293 137 V HA 0.368 4.494 4.120 0.011 0.000 0.275 137 V C -0.342 175.716 176.094 -0.060 0.000 1.021 137 V CA -0.046 62.188 62.300 -0.110 0.000 0.815 137 V CB 0.697 32.444 31.823 -0.127 0.000 1.025 137 V HN 0.649 nan 8.190 nan 0.000 0.448 138 I N 3.788 124.326 120.570 -0.052 0.000 2.304 138 I HA 0.365 4.542 4.170 0.011 0.000 0.291 138 I C 0.570 176.673 176.117 -0.023 0.000 1.018 138 I CA 0.156 61.443 61.300 -0.022 0.000 1.260 138 I CB 1.558 39.558 38.000 0.000 0.000 1.390 138 I HN 0.570 nan 8.210 nan 0.000 0.475 139 S N 4.682 120.372 115.700 -0.016 0.000 2.541 139 S HA 0.258 4.735 4.470 0.011 0.000 0.283 139 S C 1.068 175.654 174.600 -0.024 0.000 1.196 139 S CA -0.861 57.339 58.200 -0.000 0.000 1.062 139 S CB 1.690 64.907 63.200 0.029 0.000 1.009 139 S HN 0.514 nan 8.310 nan 0.000 0.502 140 V N 1.961 121.860 119.914 -0.026 0.000 3.305 140 V HA 0.055 4.181 4.120 0.011 0.000 0.269 140 V C 1.649 177.643 176.094 -0.167 0.000 1.157 140 V CA 1.866 64.105 62.300 -0.102 0.000 1.157 140 V CB -1.171 30.596 31.823 -0.093 0.000 0.772 140 V HN 0.914 nan 8.190 nan 0.000 0.498 141 D N 1.721 122.079 120.400 -0.069 0.000 2.190 141 D HA -0.200 4.446 4.640 0.011 0.000 0.200 141 D C 2.119 178.298 176.300 -0.201 0.000 0.992 141 D CA 1.832 55.789 54.000 -0.072 0.000 0.854 141 D CB -0.168 40.678 40.800 0.076 0.000 0.936 141 D HN 0.570 nan 8.370 nan 0.000 0.462 142 A N 0.048 122.782 122.820 -0.144 0.000 1.940 142 A HA -0.172 4.154 4.320 0.011 0.000 0.219 142 A C 1.998 179.459 177.584 -0.205 0.000 1.176 142 A CA 1.322 53.277 52.037 -0.137 0.000 0.631 142 A CB -0.264 18.683 19.000 -0.088 0.000 0.814 142 A HN 0.095 nan 8.150 nan 0.000 0.446 143 K N -1.273 118.963 120.400 -0.273 0.000 2.379 143 K HA 0.120 4.446 4.320 0.011 0.000 0.194 143 K C 0.031 176.335 176.600 -0.493 0.000 1.031 143 K CA 0.136 56.236 56.287 -0.313 0.000 1.037 143 K CB 0.130 32.463 32.500 -0.279 0.000 0.824 143 K HN 0.535 nan 8.250 nan 0.000 0.516 144 R N 0.514 120.550 120.500 -0.774 0.000 3.416 144 R HA -0.150 4.196 4.340 0.011 0.000 0.263 144 R C -0.013 175.599 176.300 -1.147 0.000 1.053 144 R CA 0.727 55.938 56.100 -1.482 0.000 0.705 144 R CB -2.303 27.466 30.300 -0.885 0.000 1.124 144 R HN 0.181 nan 8.270 nan 0.000 0.444 145 V N -4.245 115.179 119.914 -0.817 0.000 3.182 145 V HA 0.883 5.009 4.120 0.011 0.000 0.308 145 V C -0.493 175.420 176.094 -0.301 0.000 1.240 145 V CA -1.132 60.928 62.300 -0.400 0.000 1.063 145 V CB 2.306 33.789 31.823 -0.566 0.000 1.076 145 V HN -0.023 nan 8.190 nan 0.000 0.446 146 F N 0.031 120.100 119.950 0.198 0.000 2.579 146 F HA 0.688 5.222 4.527 0.012 0.000 0.324 146 F C 0.562 176.500 175.800 0.231 0.000 1.058 146 F CA -1.018 57.118 58.000 0.225 0.000 0.944 146 F CB 1.931 41.103 39.000 0.287 0.000 1.245 146 F HN 0.502 nan 8.300 nan 0.000 0.477 147 K N 2.680 123.350 120.400 0.451 0.000 2.440 147 K HA 0.088 4.414 4.320 0.011 0.000 0.270 147 K C -1.942 175.011 176.600 0.589 0.000 0.980 147 K CA -0.949 55.588 56.287 0.416 0.000 0.953 147 K CB 0.178 32.969 32.500 0.486 0.000 0.925 147 K HN 0.280 nan 8.250 nan 0.000 0.497 148 P HA -0.039 nan 4.420 nan 0.000 0.254 148 P C -0.668 176.871 177.300 0.399 0.000 1.494 148 P CA 0.036 63.431 63.100 0.491 0.000 0.961 148 P CB 0.051 32.001 31.700 0.416 0.000 1.493 149 H N 3.560 122.759 119.070 0.215 0.000 3.034 149 H HA 0.018 4.580 4.556 0.010 0.000 0.324 149 H C -1.065 174.339 175.328 0.128 0.000 1.015 149 H CA -0.824 55.309 56.048 0.141 0.000 1.429 149 H CB 0.917 30.736 29.762 0.095 0.000 1.429 149 H HN 0.032 nan 8.280 nan 0.000 0.585 150 P HA -0.165 nan 4.420 nan 0.000 0.217 150 P C 0.790 178.204 177.300 0.191 0.000 1.148 150 P CA 1.184 64.471 63.100 0.312 0.000 0.828 150 P CB 0.460 32.319 31.700 0.266 0.000 0.783 151 D N -0.460 120.158 120.400 0.363 0.000 2.178 151 D HA -0.097 4.550 4.640 0.011 0.000 0.201 151 D C 2.158 178.378 176.300 -0.135 0.000 0.980 151 D CA 1.052 55.097 54.000 0.076 0.000 0.842 151 D CB -0.564 40.221 40.800 -0.025 0.000 0.948 151 D HN 0.114 nan 8.370 nan 0.000 0.472 152 S N -0.290 115.289 115.700 -0.201 0.000 2.359 152 S HA -0.191 4.285 4.470 0.011 0.000 0.224 152 S C 1.666 175.966 174.600 -0.500 0.000 1.035 152 S CA 0.976 58.947 58.200 -0.382 0.000 1.018 152 S CB -0.391 62.500 63.200 -0.515 0.000 0.876 152 S HN 0.386 nan 8.310 nan 0.000 0.448 153 Y N 1.242 121.301 120.300 -0.403 0.000 2.395 153 Y HA 0.241 4.797 4.550 0.010 0.000 0.293 153 Y C 2.494 177.977 175.900 -0.696 0.000 1.123 153 Y CA 0.104 57.840 58.100 -0.607 0.000 1.227 153 Y CB -0.771 36.977 38.460 -1.187 0.000 1.012 153 Y HN 0.247 nan 8.280 nan 0.000 0.552 154 A N 0.260 122.697 122.820 -0.639 0.000 2.019 154 A HA -0.141 4.185 4.320 0.011 0.000 0.219 154 A C 2.135 179.727 177.584 0.013 0.000 1.164 154 A CA 1.209 53.150 52.037 -0.161 0.000 0.644 154 A CB -1.053 17.971 19.000 0.039 0.000 0.805 154 A HN 0.514 nan 8.150 nan 0.000 0.449 155 L N -0.602 120.596 121.223 -0.042 0.000 2.187 155 L HA -0.183 4.163 4.340 0.011 0.000 0.213 155 L C 2.434 179.342 176.870 0.063 0.000 1.100 155 L CA 0.874 55.715 54.840 0.003 0.000 0.765 155 L CB -0.509 41.528 42.059 -0.037 0.000 0.904 155 L HN 0.269 nan 8.230 nan 0.000 0.437 156 V N -0.204 119.784 119.914 0.122 0.000 2.295 156 V HA -0.313 3.813 4.120 0.011 0.000 0.246 156 V C 2.437 178.623 176.094 0.154 0.000 1.049 156 V CA 2.121 64.513 62.300 0.155 0.000 1.024 156 V CB -0.434 31.527 31.823 0.229 0.000 0.648 156 V HN 0.503 nan 8.190 nan 0.000 0.447 157 E N -0.071 120.256 120.200 0.212 0.000 2.150 157 E HA -0.229 4.128 4.350 0.011 0.000 0.193 157 E C 2.176 178.847 176.600 0.118 0.000 0.985 157 E CA 1.153 57.660 56.400 0.179 0.000 0.814 157 E CB -0.033 29.801 29.700 0.223 0.000 0.752 157 E HN 0.687 nan 8.360 nan 0.000 0.466 158 E N -0.416 119.846 120.200 0.103 0.000 2.153 158 E HA -0.156 4.200 4.350 0.011 0.000 0.194 158 E C 1.932 178.564 176.600 0.054 0.000 0.988 158 E CA 1.238 57.679 56.400 0.068 0.000 0.811 158 E CB 0.309 30.039 29.700 0.050 0.000 0.746 158 E HN 0.172 nan 8.360 nan 0.000 0.466 159 V N 0.264 120.212 119.914 0.057 0.000 2.795 159 V HA -0.049 4.078 4.120 0.011 0.000 0.243 159 V C 1.806 177.930 176.094 0.051 0.000 1.069 159 V CA 0.865 63.192 62.300 0.046 0.000 1.089 159 V CB 0.089 31.936 31.823 0.041 0.000 0.756 159 V HN 0.207 nan 8.190 nan 0.000 0.471 160 L N 0.153 121.413 121.223 0.062 0.000 2.590 160 L HA 0.407 4.753 4.340 0.011 0.000 0.227 160 L C 1.687 178.593 176.870 0.059 0.000 1.099 160 L CA 0.783 55.658 54.840 0.059 0.000 0.872 160 L CB -0.073 42.022 42.059 0.060 0.000 1.088 160 L HN 0.510 nan 8.230 nan 0.000 0.479 161 G N 1.769 110.610 108.800 0.068 0.000 2.225 161 G HA2 -0.251 3.715 3.960 0.011 0.000 0.267 161 G HA3 -0.251 3.715 3.960 0.011 0.000 0.267 161 G C 0.192 175.133 174.900 0.069 0.000 1.024 161 G CA 0.479 45.618 45.100 0.066 0.000 0.784 161 G HN 0.290 nan 8.290 nan 0.000 0.507 162 V N -1.927 118.037 119.914 0.083 0.000 2.581 162 V HA 0.930 5.056 4.120 0.011 0.000 0.303 162 V C 0.667 176.837 176.094 0.127 0.000 1.041 162 V CA -0.136 62.215 62.300 0.086 0.000 0.907 162 V CB 1.508 33.371 31.823 0.067 0.000 0.994 162 V HN 1.037 nan 8.190 nan 0.000 0.442 163 T N 1.324 115.951 114.554 0.121 0.000 2.828 163 T HA 0.415 4.771 4.350 0.011 0.000 0.290 163 T C -1.667 173.170 174.700 0.228 0.000 1.019 163 T CA -1.198 60.993 62.100 0.153 0.000 1.031 163 T CB 1.008 69.934 68.868 0.098 0.000 1.001 163 T HN 0.560 nan 8.240 nan 0.000 0.531 164 P HA -0.083 nan 4.420 nan 0.000 0.216 164 P C 1.665 179.180 177.300 0.357 0.000 1.153 164 P CA 1.632 65.042 63.100 0.516 0.000 0.858 164 P CB -0.319 31.515 31.700 0.225 0.000 0.789 165 A N -0.182 122.745 122.820 0.177 0.000 2.076 165 A HA -0.209 4.117 4.320 0.011 0.000 0.220 165 A C 1.744 179.395 177.584 0.111 0.000 1.160 165 A CA 1.487 53.596 52.037 0.119 0.000 0.653 165 A CB -1.043 17.996 19.000 0.064 0.000 0.801 165 A HN 0.276 nan 8.150 nan 0.000 0.455 166 E N -0.662 119.604 120.200 0.110 0.000 2.437 166 E HA 0.206 4.563 4.350 0.011 0.000 0.189 166 E C -0.828 175.802 176.600 0.049 0.000 1.054 166 E CA -0.279 56.164 56.400 0.073 0.000 0.874 166 E CB 0.470 30.208 29.700 0.064 0.000 1.011 166 E HN 0.311 nan 8.360 nan 0.000 0.474 167 V N 2.010 121.956 119.914 0.053 0.000 2.459 167 V HA 0.215 4.342 4.120 0.011 0.000 0.295 167 V C -0.607 175.467 176.094 -0.033 0.000 1.029 167 V CA -0.918 61.338 62.300 -0.073 0.000 0.874 167 V CB 1.751 33.357 31.823 -0.362 0.000 0.985 167 V HN 0.100 nan 8.190 nan 0.000 0.438 168 L N 5.882 127.068 121.223 -0.062 0.000 2.264 168 L HA 0.548 4.895 4.340 0.011 0.000 0.287 168 L C -0.834 175.964 176.870 -0.120 0.000 1.039 168 L CA 0.019 54.841 54.840 -0.029 0.000 0.829 168 L CB 0.602 42.633 42.059 -0.046 0.000 1.211 168 L HN 0.537 nan 8.230 nan 0.000 0.427 169 F N 5.432 125.280 119.950 -0.170 0.000 2.404 169 F HA 0.597 5.130 4.527 0.010 0.000 0.345 169 F C -0.446 175.260 175.800 -0.156 0.000 1.110 169 F CA -0.288 57.603 58.000 -0.181 0.000 1.130 169 F CB 1.139 40.129 39.000 -0.016 0.000 1.129 169 F HN 0.206 nan 8.300 nan 0.000 0.500 170 V N 5.082 124.477 119.914 -0.865 0.000 2.448 170 V HA 0.642 4.769 4.120 0.011 0.000 0.295 170 V C -0.539 175.231 176.094 -0.541 0.000 1.025 170 V CA -0.506 61.439 62.300 -0.591 0.000 0.859 170 V CB 1.406 32.769 31.823 -0.766 0.000 0.988 170 V HN 0.792 nan 8.190 nan 0.000 0.431 171 S N 2.078 117.655 115.700 -0.205 0.000 2.542 171 S HA 0.369 4.845 4.470 0.011 0.000 0.276 171 S C 0.543 175.130 174.600 -0.021 0.000 1.148 171 S CA 0.140 58.292 58.200 -0.080 0.000 0.886 171 S CB 2.083 65.327 63.200 0.074 0.000 1.109 171 S HN 1.004 nan 8.310 nan 0.000 0.458 172 S N 2.555 118.255 115.700 -0.000 0.000 2.548 172 S HA 0.245 4.721 4.470 0.011 0.000 0.215 172 S C 0.163 174.792 174.600 0.049 0.000 0.976 172 S CA -0.251 57.958 58.200 0.015 0.000 0.908 172 S CB -0.327 62.880 63.200 0.012 0.000 0.781 172 S HN 0.609 nan 8.310 nan 0.000 0.519 173 N N 1.736 120.450 118.700 0.022 0.000 2.426 173 N HA 0.298 5.045 4.740 0.011 0.000 0.257 173 N C 1.063 176.528 175.510 -0.076 0.000 1.002 173 N CA 0.221 53.268 53.050 -0.006 0.000 0.942 173 N CB 1.536 39.913 38.487 -0.184 0.000 1.112 173 N HN 0.372 nan 8.380 nan 0.000 0.499 174 G N 1.892 110.732 108.800 0.068 0.000 2.450 174 G HA2 -0.274 3.692 3.960 0.011 0.000 0.220 174 G HA3 -0.274 3.692 3.960 0.011 0.000 0.220 174 G C 1.138 176.074 174.900 0.061 0.000 1.130 174 G CA 0.649 45.778 45.100 0.049 0.000 0.760 174 G HN 0.662 nan 8.290 nan 0.000 0.557 175 F N 0.559 120.618 119.950 0.183 0.000 2.325 175 F HA 0.180 4.713 4.527 0.010 0.000 0.299 175 F C 1.726 177.677 175.800 0.250 0.000 1.090 175 F CA 1.045 59.175 58.000 0.217 0.000 1.392 175 F CB -0.259 38.886 39.000 0.242 0.000 1.053 175 F HN 0.074 nan 8.300 nan 0.000 0.521 176 D N 0.983 121.003 120.400 -0.632 0.000 2.162 176 D HA -0.095 4.551 4.640 0.011 0.000 0.205 176 D C 2.329 178.639 176.300 0.016 0.000 0.964 176 D CA 1.118 54.974 54.000 -0.241 0.000 0.847 176 D CB -0.194 40.421 40.800 -0.309 0.000 0.988 176 D HN 0.147 nan 8.370 nan 0.000 0.480 177 V N 0.605 120.525 119.914 0.009 0.000 2.324 177 V HA -0.221 3.905 4.120 0.011 0.000 0.250 177 V C 2.496 178.565 176.094 -0.041 0.000 1.060 177 V CA 2.104 64.427 62.300 0.038 0.000 1.042 177 V CB -1.030 30.798 31.823 0.008 0.000 0.650 177 V HN 0.340 nan 8.190 nan 0.000 0.450 178 G N -0.417 108.360 108.800 -0.039 0.000 2.402 178 G HA2 -0.117 3.849 3.960 0.011 0.000 0.216 178 G HA3 -0.117 3.849 3.960 0.011 0.000 0.216 178 G C 1.607 176.481 174.900 -0.043 0.000 1.162 178 G CA 0.862 45.939 45.100 -0.037 0.000 0.777 178 G HN 0.598 nan 8.290 nan 0.000 0.539 179 G N 0.928 109.716 108.800 -0.020 0.000 2.408 179 G HA2 0.105 4.071 3.960 0.011 0.000 0.217 179 G HA3 0.105 4.071 3.960 0.011 0.000 0.217 179 G C 2.004 176.413 174.900 -0.819 0.000 1.150 179 G CA 1.447 46.463 45.100 -0.141 0.000 0.776 179 G HN 0.616 nan 8.290 nan 0.000 0.542 180 A N 0.645 122.898 122.820 -0.946 0.000 1.898 180 A HA 0.076 4.402 4.320 0.011 0.000 0.216 180 A C 2.379 179.668 177.584 -0.491 0.000 1.181 180 A CA 1.700 53.106 52.037 -1.051 0.000 0.620 180 A CB -0.229 18.305 19.000 -0.776 0.000 0.819 180 A HN 0.174 nan 8.150 nan 0.000 0.442 181 K N 0.144 120.385 120.400 -0.266 0.000 2.057 181 K HA -0.168 4.158 4.320 0.011 0.000 0.207 181 K C 1.801 178.285 176.600 -0.193 0.000 1.049 181 K CA 1.670 57.858 56.287 -0.164 0.000 0.931 181 K CB -0.814 31.620 32.500 -0.111 0.000 0.714 181 K HN 0.613 nan 8.250 nan 0.000 0.440 182 N N 0.369 118.953 118.700 -0.192 0.000 2.094 182 N HA -0.197 4.549 4.740 0.011 0.000 0.191 182 N C 1.635 177.032 175.510 -0.187 0.000 1.023 182 N CA 1.242 54.204 53.050 -0.146 0.000 0.857 182 N CB -0.265 38.171 38.487 -0.084 0.000 1.013 182 N HN 0.103 nan 8.380 nan 0.000 0.426 183 F N -0.812 118.855 119.950 -0.472 0.000 2.259 183 F HA 0.190 4.724 4.527 0.011 0.000 0.298 183 F C 1.731 177.236 175.800 -0.491 0.000 1.088 183 F CA 1.493 59.182 58.000 -0.518 0.000 1.358 183 F CB 0.078 38.590 39.000 -0.813 0.000 1.040 183 F HN 0.206 nan 8.300 nan 0.000 0.505 184 G N -1.574 106.971 108.800 -0.425 0.000 2.273 184 G HA2 -0.166 3.801 3.960 0.011 0.000 0.162 184 G HA3 -0.166 3.801 3.960 0.011 0.000 0.162 184 G C 0.168 175.019 174.900 -0.083 0.000 1.006 184 G CA -0.325 44.595 45.100 -0.301 0.000 0.704 184 G HN 0.072 nan 8.290 nan 0.000 0.487 185 F N 2.458 122.401 119.950 -0.011 0.000 2.490 185 F HA 0.620 5.153 4.527 0.010 0.000 0.336 185 F C 1.278 177.077 175.800 -0.000 0.000 1.178 185 F CA -0.542 57.474 58.000 0.026 0.000 1.301 185 F CB 0.618 39.647 39.000 0.048 0.000 1.175 185 F HN -0.020 nan 8.300 nan 0.000 0.593 186 S N 0.520 116.369 115.700 0.249 0.000 2.565 186 S HA 0.572 5.049 4.470 0.011 0.000 0.274 186 S C -0.517 174.186 174.600 0.172 0.000 1.309 186 S CA -0.672 57.607 58.200 0.131 0.000 1.043 186 S CB 1.222 64.504 63.200 0.137 0.000 0.939 186 S HN 0.317 nan 8.310 nan 0.000 0.504 187 V N 1.914 121.886 119.914 0.097 0.000 2.638 187 V HA 0.708 4.835 4.120 0.011 0.000 0.306 187 V C -0.246 175.927 176.094 0.131 0.000 1.052 187 V CA -0.856 61.532 62.300 0.147 0.000 0.885 187 V CB 1.677 33.580 31.823 0.133 0.000 0.999 187 V HN 0.954 nan 8.190 nan 0.000 0.424 188 A N 4.801 127.706 122.820 0.142 0.000 2.258 188 A HA 0.728 5.054 4.320 0.011 0.000 0.316 188 A C -0.084 177.527 177.584 0.046 0.000 1.279 188 A CA -0.592 51.532 52.037 0.145 0.000 0.876 188 A CB 0.488 19.545 19.000 0.095 0.000 1.170 188 A HN 0.864 nan 8.150 nan 0.000 0.520 189 R N 2.678 123.209 120.500 0.052 0.000 2.308 189 R HA 0.499 4.846 4.340 0.011 0.000 0.305 189 R C -1.286 175.015 176.300 0.002 0.000 1.053 189 R CA -0.287 55.825 56.100 0.019 0.000 0.957 189 R CB 0.841 31.152 30.300 0.018 0.000 1.022 189 R HN 0.408 nan 8.270 nan 0.000 0.461 190 V N 4.314 124.214 119.914 -0.023 0.000 2.348 190 V HA 0.378 4.504 4.120 0.011 0.000 0.270 190 V C 0.015 176.088 176.094 -0.035 0.000 1.037 190 V CA -0.541 61.733 62.300 -0.044 0.000 0.872 190 V CB 0.995 32.766 31.823 -0.087 0.000 1.002 190 V HN 0.880 nan 8.190 nan 0.000 0.464 191 A N 5.691 128.497 122.820 -0.022 0.000 2.540 191 A HA 0.486 4.813 4.320 0.011 0.000 0.340 191 A C 0.985 178.562 177.584 -0.011 0.000 1.424 191 A CA -0.551 51.482 52.037 -0.007 0.000 0.940 191 A CB 0.107 19.110 19.000 0.006 0.000 1.149 191 A HN 0.835 nan 8.150 nan 0.000 0.505 192 R N 0.798 121.289 120.500 -0.015 0.000 2.297 192 R HA 0.083 4.430 4.340 0.011 0.000 0.197 192 R C -0.310 176.002 176.300 0.020 0.000 0.943 192 R CA 0.200 56.293 56.100 -0.011 0.000 1.038 192 R CB 0.056 30.341 30.300 -0.026 0.000 0.957 192 R HN 0.501 nan 8.270 nan 0.000 0.484 193 L N 1.197 122.438 121.223 0.029 0.000 2.316 193 L HA 0.287 4.633 4.340 0.011 0.000 0.280 193 L C -0.657 176.232 176.870 0.032 0.000 1.006 193 L CA -0.439 54.424 54.840 0.039 0.000 0.836 193 L CB 1.821 43.913 42.059 0.054 0.000 1.221 193 L HN -0.126 nan 8.230 nan 0.000 0.418 194 S N 3.740 119.457 115.700 0.027 0.000 2.537 194 S HA 0.073 4.549 4.470 0.011 0.000 0.286 194 S C 1.101 175.716 174.600 0.025 0.000 1.299 194 S CA -0.315 57.899 58.200 0.023 0.000 1.067 194 S CB 0.842 64.054 63.200 0.020 0.000 0.864 194 S HN 0.751 nan 8.310 nan 0.000 0.494 195 Q N 1.695 121.508 119.800 0.022 0.000 2.096 195 Q HA -0.211 4.135 4.340 0.011 0.000 0.204 195 Q C 2.212 178.225 176.000 0.022 0.000 0.982 195 Q CA 1.568 57.385 55.803 0.022 0.000 0.850 195 Q CB -0.135 28.614 28.738 0.018 0.000 0.901 195 Q HN 0.838 nan 8.270 nan 0.000 0.422 196 E N 0.393 120.604 120.200 0.019 0.000 2.150 196 E HA -0.148 4.208 4.350 0.011 0.000 0.193 196 E C 1.802 178.415 176.600 0.021 0.000 0.985 196 E CA 1.204 57.615 56.400 0.018 0.000 0.814 196 E CB -0.202 29.508 29.700 0.015 0.000 0.752 196 E HN 0.296 nan 8.360 nan 0.000 0.466 197 A N 1.693 124.528 122.820 0.023 0.000 1.897 197 A HA -0.047 4.279 4.320 0.011 0.000 0.215 197 A C 2.260 179.862 177.584 0.030 0.000 1.181 197 A CA 1.227 53.280 52.037 0.027 0.000 0.620 197 A CB -0.581 18.436 19.000 0.029 0.000 0.821 197 A HN 0.267 nan 8.150 nan 0.000 0.443 198 L N -0.090 121.153 121.223 0.033 0.000 2.027 198 L HA -0.018 4.329 4.340 0.011 0.000 0.206 198 L C 2.627 179.515 176.870 0.030 0.000 1.074 198 L CA 2.225 57.086 54.840 0.036 0.000 0.745 198 L CB -0.897 41.186 42.059 0.040 0.000 0.898 198 L HN 0.325 nan 8.230 nan 0.000 0.433 199 A N -0.174 122.661 122.820 0.026 0.000 1.892 199 A HA -0.265 4.061 4.320 0.011 0.000 0.218 199 A C 2.458 180.055 177.584 0.021 0.000 1.188 199 A CA 2.150 54.200 52.037 0.022 0.000 0.631 199 A CB -0.645 18.366 19.000 0.019 0.000 0.822 199 A HN 0.539 nan 8.150 nan 0.000 0.447 200 R N -1.011 119.502 120.500 0.021 0.000 2.092 200 R HA -0.111 4.236 4.340 0.011 0.000 0.231 200 R C 2.282 178.596 176.300 0.023 0.000 1.119 200 R CA 1.326 57.438 56.100 0.020 0.000 0.970 200 R CB -0.262 30.049 30.300 0.020 0.000 0.864 200 R HN 0.783 nan 8.270 nan 0.000 0.440 201 E N 0.960 121.176 120.200 0.027 0.000 2.110 201 E HA -0.151 4.205 4.350 0.011 0.000 0.193 201 E C 1.639 178.256 176.600 0.029 0.000 0.988 201 E CA 0.823 57.241 56.400 0.031 0.000 0.804 201 E CB 0.071 29.793 29.700 0.037 0.000 0.745 201 E HN 0.276 nan 8.360 nan 0.000 0.458 202 L N 0.207 121.446 121.223 0.026 0.000 2.552 202 L HA -0.045 4.301 4.340 0.011 0.000 0.227 202 L C 1.630 178.511 176.870 0.019 0.000 1.146 202 L CA -0.011 54.842 54.840 0.022 0.000 0.858 202 L CB 0.386 42.457 42.059 0.020 0.000 0.969 202 L HN 0.081 nan 8.230 nan 0.000 0.451 203 V N -1.946 117.979 119.914 0.019 0.000 3.621 203 V HA -0.001 4.125 4.120 0.011 0.000 0.263 203 V C 1.379 177.483 176.094 0.016 0.000 1.272 203 V CA 0.642 62.952 62.300 0.016 0.000 1.080 203 V CB 0.521 32.353 31.823 0.015 0.000 0.816 203 V HN 0.458 nan 8.190 nan 0.000 0.451 204 S N 1.520 117.231 115.700 0.019 0.000 3.900 204 S HA 0.479 4.955 4.470 0.011 0.000 0.248 204 S C 1.021 175.633 174.600 0.019 0.000 1.310 204 S CA 0.192 58.403 58.200 0.019 0.000 0.915 204 S CB -0.560 62.653 63.200 0.022 0.000 1.588 204 S HN 0.947 nan 8.310 nan 0.000 0.472 205 G N 2.933 111.743 108.800 0.017 0.000 2.581 205 G HA2 -0.293 3.673 3.960 0.011 0.000 0.291 205 G HA3 -0.293 3.673 3.960 0.011 0.000 0.291 205 G C 0.123 175.033 174.900 0.018 0.000 1.277 205 G CA -0.095 45.014 45.100 0.016 0.000 0.959 205 G HN 0.971 nan 8.290 nan 0.000 0.554 206 T N 0.860 115.425 114.554 0.019 0.000 2.939 206 T HA 0.312 4.669 4.350 0.011 0.000 0.312 206 T C 0.837 175.552 174.700 0.025 0.000 1.064 206 T CA 0.860 62.972 62.100 0.020 0.000 1.136 206 T CB 0.181 69.062 68.868 0.021 0.000 1.035 206 T HN 0.549 nan 8.240 nan 0.000 0.538 207 I N 2.732 123.317 120.570 0.024 0.000 2.307 207 I HA 0.387 4.564 4.170 0.011 0.000 0.289 207 I C 0.870 177.012 176.117 0.041 0.000 1.021 207 I CA -0.880 60.437 61.300 0.029 0.000 1.224 207 I CB 0.843 38.853 38.000 0.018 0.000 1.376 207 I HN 0.667 nan 8.210 nan 0.000 0.470 208 A N 8.447 131.300 122.820 0.055 0.000 2.483 208 A HA 0.241 4.568 4.320 0.011 0.000 0.238 208 A C -1.569 176.078 177.584 0.105 0.000 1.070 208 A CA -0.883 51.201 52.037 0.078 0.000 0.770 208 A CB -0.146 18.904 19.000 0.084 0.000 1.008 208 A HN 0.550 nan 8.150 nan 0.000 0.497 209 P HA -0.187 nan 4.420 nan 0.000 0.217 209 P C 1.506 179.012 177.300 0.344 0.000 1.148 209 P CA 0.925 64.162 63.100 0.229 0.000 0.834 209 P CB 0.089 31.979 31.700 0.317 0.000 0.783 210 L N -0.919 120.476 121.223 0.286 0.000 2.083 210 L HA -0.115 4.231 4.340 0.011 0.000 0.209 210 L C 1.934 178.950 176.870 0.243 0.000 1.083 210 L CA 2.152 57.169 54.840 0.295 0.000 0.752 210 L CB -1.585 40.577 42.059 0.172 0.000 0.899 210 L HN -0.060 nan 8.230 nan 0.000 0.433 211 T N -0.477 114.167 114.554 0.149 0.000 2.821 211 T HA -0.140 4.216 4.350 0.011 0.000 0.267 211 T C 1.941 176.681 174.700 0.066 0.000 1.046 211 T CA 1.487 63.646 62.100 0.099 0.000 1.139 211 T CB -0.165 68.743 68.868 0.065 0.000 0.871 211 T HN 0.195 nan 8.240 nan 0.000 0.454 212 M N 0.662 120.267 119.600 0.008 0.000 2.080 212 M HA 0.006 4.493 4.480 0.011 0.000 0.260 212 M C 1.986 178.183 176.300 -0.172 0.000 1.068 212 M CA 1.543 56.757 55.300 -0.144 0.000 1.109 212 M CB -1.499 30.902 32.600 -0.331 0.000 1.342 212 M HN 0.262 nan 8.290 nan 0.000 0.405 213 F N 0.758 120.743 119.950 0.058 0.000 2.146 213 F HA -0.135 4.397 4.527 0.008 0.000 0.298 213 F C 2.416 178.259 175.800 0.071 0.000 1.096 213 F CA 1.233 59.268 58.000 0.059 0.000 1.275 213 F CB -0.786 38.241 39.000 0.045 0.000 1.008 213 F HN 0.159 nan 8.300 nan 0.000 0.480 214 K N 0.275 120.820 120.400 0.241 0.000 2.074 214 K HA -0.206 4.121 4.320 0.011 0.000 0.209 214 K C 2.309 178.982 176.600 0.122 0.000 1.048 214 K CA 1.431 57.816 56.287 0.163 0.000 0.926 214 K CB -0.622 31.956 32.500 0.129 0.000 0.713 214 K HN 0.254 nan 8.250 nan 0.000 0.444 215 A N 1.105 123.976 122.820 0.086 0.000 1.972 215 A HA -0.114 4.212 4.320 0.011 0.000 0.219 215 A C 2.011 179.637 177.584 0.070 0.000 1.169 215 A CA 1.252 53.324 52.037 0.058 0.000 0.635 215 A CB -0.418 18.596 19.000 0.023 0.000 0.810 215 A HN 0.183 nan 8.150 nan 0.000 0.446 216 L N -2.173 119.100 121.223 0.083 0.000 2.375 216 L HA 0.094 4.440 4.340 0.011 0.000 0.215 216 L C 2.295 179.272 176.870 0.179 0.000 1.108 216 L CA 0.455 55.361 54.840 0.111 0.000 0.830 216 L CB -0.077 42.033 42.059 0.086 0.000 0.959 216 L HN 0.250 nan 8.230 nan 0.000 0.457 217 R N -1.069 119.548 120.500 0.194 0.000 2.517 217 R HA 0.253 4.600 4.340 0.011 0.000 0.265 217 R C 0.979 177.401 176.300 0.204 0.000 0.921 217 R CA 0.198 56.441 56.100 0.238 0.000 1.054 217 R CB 0.768 31.222 30.300 0.257 0.000 1.340 217 R HN 0.192 nan 8.270 nan 0.000 0.551 218 M N 0.547 120.240 119.600 0.155 0.000 2.475 218 M HA 0.287 4.773 4.480 0.011 0.000 0.283 218 M C -0.115 176.239 176.300 0.090 0.000 1.165 218 M CA 0.039 55.413 55.300 0.122 0.000 0.976 218 M CB 0.174 32.840 32.600 0.109 0.000 1.428 218 M HN -0.250 nan 8.290 nan 0.000 0.495 219 R N 0.739 121.293 120.500 0.089 0.000 2.856 219 R HA 0.496 4.843 4.340 0.011 0.000 0.258 219 R C -0.184 176.141 176.300 0.042 0.000 1.066 219 R CA -0.536 55.598 56.100 0.057 0.000 1.045 219 R CB 0.799 31.129 30.300 0.050 0.000 1.178 219 R HN 0.149 nan 8.270 nan 0.000 0.499 220 E N 1.610 121.815 120.200 0.008 0.000 2.360 220 E HA 0.063 4.420 4.350 0.011 0.000 0.269 220 E C -0.473 176.091 176.600 -0.060 0.000 1.022 220 E CA -0.162 56.218 56.400 -0.033 0.000 0.887 220 E CB 0.644 30.316 29.700 -0.047 0.000 0.990 220 E HN 0.203 nan 8.360 nan 0.000 0.426 221 E N 1.687 121.804 120.200 -0.139 0.000 2.313 221 E HA 0.005 4.361 4.350 0.011 0.000 0.276 221 E C 1.004 177.416 176.600 -0.314 0.000 1.031 221 E CA -0.034 56.234 56.400 -0.220 0.000 0.857 221 E CB 1.226 30.689 29.700 -0.395 0.000 1.040 221 E HN 0.648 nan 8.360 nan 0.000 0.408 222 T N -0.390 114.073 114.554 -0.152 0.000 2.915 222 T HA -0.216 4.140 4.350 0.011 0.000 0.269 222 T C 1.692 176.334 174.700 -0.097 0.000 1.071 222 T CA 1.319 63.366 62.100 -0.089 0.000 1.132 222 T CB -0.453 68.415 68.868 -0.000 0.000 0.878 222 T HN 0.592 nan 8.240 nan 0.000 0.479 223 Y N 1.879 122.173 120.300 -0.011 0.000 2.519 223 Y HA 0.683 5.239 4.550 0.010 0.000 0.287 223 Y C 1.031 176.917 175.900 -0.024 0.000 1.128 223 Y CA -1.262 56.825 58.100 -0.021 0.000 1.282 223 Y CB -0.770 37.672 38.460 -0.029 0.000 1.027 223 Y HN 0.348 nan 8.280 nan 0.000 0.551 224 A N 1.420 123.825 122.820 -0.693 0.000 2.322 224 A HA 0.275 4.601 4.320 0.011 0.000 0.269 224 A C -0.082 177.388 177.584 -0.190 0.000 1.094 224 A CA -0.709 51.065 52.037 -0.440 0.000 0.807 224 A CB 0.190 18.848 19.000 -0.570 0.000 1.047 224 A HN 0.504 nan 8.150 nan 0.000 0.487 225 E N 0.687 120.820 120.200 -0.112 0.000 2.392 225 E HA 0.358 4.714 4.350 0.011 0.000 0.264 225 E C 0.438 176.976 176.600 -0.104 0.000 1.024 225 E CA 0.028 56.373 56.400 -0.092 0.000 0.903 225 E CB 0.744 30.396 29.700 -0.080 0.000 0.963 225 E HN 0.760 nan 8.360 nan 0.000 0.432 226 A N 4.794 127.557 122.820 -0.094 0.000 2.425 226 A HA 0.221 4.548 4.320 0.011 0.000 0.242 226 A C -1.989 175.539 177.584 -0.094 0.000 1.077 226 A CA -1.084 50.900 52.037 -0.089 0.000 0.781 226 A CB -0.184 18.768 19.000 -0.080 0.000 1.020 226 A HN 0.404 nan 8.150 nan 0.000 0.494 227 P HA 0.177 nan 4.420 nan 0.000 0.274 227 P C -0.596 176.603 177.300 -0.169 0.000 1.231 227 P CA -0.109 62.940 63.100 -0.085 0.000 0.790 227 P CB 0.782 32.463 31.700 -0.032 0.000 0.951 228 D N 0.446 120.674 120.400 -0.288 0.000 2.117 228 D HA -0.059 4.587 4.640 0.011 0.000 0.197 228 D C 0.033 175.848 176.300 -0.808 0.000 0.987 228 D CA 1.824 55.433 54.000 -0.651 0.000 0.829 228 D CB -0.275 39.959 40.800 -0.944 0.000 0.961 228 D HN 0.346 nan 8.370 nan 0.000 0.460 229 F N -0.815 119.127 119.950 -0.012 0.000 2.576 229 F HA 0.524 5.057 4.527 0.010 0.000 0.313 229 F C -0.504 175.282 175.800 -0.022 0.000 1.078 229 F CA -1.346 56.643 58.000 -0.019 0.000 0.921 229 F CB 1.679 40.665 39.000 -0.024 0.000 1.232 229 F HN -0.430 nan 8.300 nan 0.000 0.459 230 V N 2.964 122.981 119.914 0.172 0.000 2.531 230 V HA 0.747 4.874 4.120 0.011 0.000 0.301 230 V C -0.712 175.418 176.094 0.061 0.000 1.034 230 V CA -0.851 61.499 62.300 0.083 0.000 0.865 230 V CB 1.774 33.623 31.823 0.043 0.000 0.995 230 V HN 0.704 nan 8.190 nan 0.000 0.424 231 V N 3.016 122.947 119.914 0.029 0.000 3.046 231 V HA 0.691 4.818 4.120 0.011 0.000 0.316 231 V C -1.993 174.093 176.094 -0.014 0.000 1.104 231 V CA -1.832 60.469 62.300 0.001 0.000 1.006 231 V CB 2.218 34.030 31.823 -0.018 0.000 1.058 231 V HN 0.566 nan 8.190 nan 0.000 0.440 232 P HA 0.281 nan 4.420 nan 0.000 0.227 232 P C 0.299 177.568 177.300 -0.052 0.000 1.161 232 P CA 1.208 64.292 63.100 -0.027 0.000 0.788 232 P CB 0.687 32.377 31.700 -0.017 0.000 0.822 233 A N -1.164 121.622 122.820 -0.057 0.000 2.610 233 A HA 0.440 4.766 4.320 0.011 0.000 0.291 233 A C 0.700 178.245 177.584 -0.065 0.000 1.086 233 A CA -0.571 51.418 52.037 -0.080 0.000 0.677 233 A CB 0.026 18.992 19.000 -0.056 0.000 1.278 233 A HN -0.093 nan 8.150 nan 0.000 0.414 234 L N 0.914 122.092 121.223 -0.074 0.000 2.131 234 L HA -0.083 4.263 4.340 0.011 0.000 0.210 234 L C 2.583 179.449 176.870 -0.006 0.000 1.092 234 L CA 1.798 56.627 54.840 -0.018 0.000 0.759 234 L CB -0.383 41.662 42.059 -0.023 0.000 0.903 234 L HN 0.974 nan 8.230 nan 0.000 0.435 235 G N -0.801 107.984 108.800 -0.025 0.000 2.498 235 G HA2 -0.212 3.754 3.960 0.011 0.000 0.219 235 G HA3 -0.212 3.754 3.960 0.011 0.000 0.219 235 G C 1.121 176.006 174.900 -0.025 0.000 1.119 235 G CA 0.616 45.702 45.100 -0.023 0.000 0.766 235 G HN 0.355 nan 8.290 nan 0.000 0.552 236 D N 0.111 120.493 120.400 -0.030 0.000 2.347 236 D HA 0.051 4.698 4.640 0.011 0.000 0.213 236 D C 2.486 178.754 176.300 -0.053 0.000 0.985 236 D CA 0.004 53.980 54.000 -0.040 0.000 0.879 236 D CB 0.287 41.063 40.800 -0.040 0.000 0.919 236 D HN 0.316 nan 8.370 nan 0.000 0.526 237 L N 0.953 122.152 121.223 -0.039 0.000 2.017 237 L HA -0.117 4.230 4.340 0.011 0.000 0.208 237 L C -0.398 176.433 176.870 -0.065 0.000 1.073 237 L CA 1.343 56.150 54.840 -0.056 0.000 0.745 237 L CB -1.648 40.406 42.059 -0.008 0.000 0.894 237 L HN -0.020 nan 8.230 nan 0.000 0.432 238 P HA -0.214 nan 4.420 nan 0.000 0.215 238 P C 1.531 178.794 177.300 -0.062 0.000 1.157 238 P CA 1.452 64.527 63.100 -0.041 0.000 0.874 238 P CB -0.043 31.639 31.700 -0.030 0.000 0.790 239 R N -0.615 119.846 120.500 -0.065 0.000 2.092 239 R HA -0.115 4.231 4.340 0.011 0.000 0.231 239 R C 2.150 178.384 176.300 -0.109 0.000 1.119 239 R CA 0.975 57.032 56.100 -0.073 0.000 0.970 239 R CB -1.057 29.207 30.300 -0.060 0.000 0.864 239 R HN 0.053 nan 8.270 nan 0.000 0.440 240 L N 0.430 121.568 121.223 -0.143 0.000 2.012 240 L HA -0.154 4.193 4.340 0.011 0.000 0.210 240 L C 2.001 178.704 176.870 -0.279 0.000 1.073 240 L CA 1.648 56.341 54.840 -0.245 0.000 0.748 240 L CB -0.451 41.434 42.059 -0.290 0.000 0.891 240 L HN 0.021 nan 8.230 nan 0.000 0.431 241 V N -0.350 119.443 119.914 -0.202 0.000 2.295 241 V HA -0.291 3.835 4.120 0.011 0.000 0.246 241 V C 2.787 178.810 176.094 -0.118 0.000 1.049 241 V CA 1.916 64.120 62.300 -0.160 0.000 1.024 241 V CB -0.691 31.072 31.823 -0.100 0.000 0.648 241 V HN 0.404 nan 8.190 nan 0.000 0.447 242 R N 1.034 121.478 120.500 -0.094 0.000 2.088 242 R HA -0.083 4.263 4.340 0.011 0.000 0.232 242 R C 2.439 178.696 176.300 -0.072 0.000 1.136 242 R CA 1.745 57.804 56.100 -0.068 0.000 0.926 242 R CB -1.630 28.637 30.300 -0.055 0.000 0.837 242 R HN 0.504 nan 8.270 nan 0.000 0.429 243 G N 0.419 109.167 108.800 -0.086 0.000 2.501 243 G HA2 -0.287 3.679 3.960 0.011 0.000 0.220 243 G HA3 -0.287 3.679 3.960 0.011 0.000 0.220 243 G C 1.327 176.176 174.900 -0.085 0.000 1.114 243 G CA 0.933 45.987 45.100 -0.077 0.000 0.757 243 G HN 0.270 nan 8.290 nan 0.000 0.559 244 M N 0.732 120.255 119.600 -0.129 0.000 2.074 244 M HA 0.324 4.810 4.480 0.011 0.000 0.258 244 M C 2.040 178.319 176.300 -0.035 0.000 1.083 244 M CA 0.943 56.171 55.300 -0.120 0.000 1.128 244 M CB -0.394 32.071 32.600 -0.225 0.000 1.301 244 M HN 0.219 nan 8.290 nan 0.000 0.417 245 A N 0.000 122.798 122.820 -0.037 0.000 2.254 245 A HA 0.000 4.326 4.320 0.011 0.000 0.244 245 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 245 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486