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 1jgj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVGLTTLFWL GAIGMLVGTL AFAWAGRDAG SGERRYYVTL VGISGIAAVA DATA SEQUENCE YAVMALGVGW VPVAERTVFV PRYIDWILTT PLIVYFLGLL AGLDSREFGI DATA SEQUENCE VITLNTVVML AGFAGAMVPG IERYALFGMG AVAFIGLVYY LVGPMTESAS DATA SEQUENCE QRSSGIKSLY VRLRNLTVVL WAIYPFIWLL GPPGVALLTP TVDVALIVYL DATA SEQUENCE DLVTKVGFGF IALDAAA 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 0.000 176.418 176.300 0.197 0.000 1.140 1 M CA 0.000 55.418 55.300 0.197 0.000 0.988 1 M CB 0.000 32.717 32.600 0.195 0.000 1.302 2 V N 0.371 120.362 119.914 0.128 0.000 2.667 2 V HA 0.117 4.238 4.120 0.002 0.000 0.252 2 V C 1.703 177.857 176.094 0.100 0.000 1.065 2 V CA 2.259 64.633 62.300 0.123 0.000 1.083 2 V CB -0.932 30.945 31.823 0.090 0.000 0.692 2 V HN 0.966 nan 8.190 nan 0.000 0.468 3 G N 0.632 109.466 108.800 0.057 0.000 2.403 3 G HA2 -0.085 3.876 3.960 0.002 0.000 0.216 3 G HA3 -0.085 3.876 3.960 0.002 0.000 0.216 3 G C 1.536 176.384 174.900 -0.086 0.000 1.154 3 G CA 1.014 46.113 45.100 -0.001 0.000 0.784 3 G HN 0.512 nan 8.290 nan 0.000 0.538 4 L N 1.242 122.406 121.223 -0.097 0.000 2.056 4 L HA -0.075 4.266 4.340 0.002 0.000 0.207 4 L C 3.361 179.955 176.870 -0.459 0.000 1.078 4 L CA 1.719 56.324 54.840 -0.391 0.000 0.749 4 L CB -1.067 40.823 42.059 -0.282 0.000 0.901 4 L HN 0.394 nan 8.230 nan 0.000 0.433 5 T N -3.297 111.293 114.554 0.060 0.000 2.746 5 T HA -0.204 4.147 4.350 0.002 0.000 0.267 5 T C 1.904 176.676 174.700 0.121 0.000 1.039 5 T CA 1.767 63.991 62.100 0.207 0.000 1.142 5 T CB -1.033 68.019 68.868 0.308 0.000 0.866 5 T HN 0.481 nan 8.240 nan 0.000 0.444 6 T N 1.201 115.851 114.554 0.160 0.000 2.821 6 T HA 0.098 4.449 4.350 0.002 0.000 0.267 6 T C 2.080 176.839 174.700 0.098 0.000 1.046 6 T CA 0.843 63.084 62.100 0.236 0.000 1.139 6 T CB -0.862 68.096 68.868 0.150 0.000 0.871 6 T HN 0.374 nan 8.240 nan 0.000 0.454 7 L N -0.658 120.503 121.223 -0.104 0.000 2.083 7 L HA 0.054 4.395 4.340 0.002 0.000 0.209 7 L C 2.620 179.410 176.870 -0.134 0.000 1.083 7 L CA 1.490 56.219 54.840 -0.185 0.000 0.752 7 L CB -0.649 41.194 42.059 -0.361 0.000 0.899 7 L HN 0.244 nan 8.230 nan 0.000 0.433 8 F N -1.579 118.325 119.950 -0.076 0.000 2.186 8 F HA -0.210 4.319 4.527 0.002 0.000 0.299 8 F C 2.246 177.977 175.800 -0.115 0.000 1.090 8 F CA 0.715 58.669 58.000 -0.076 0.000 1.307 8 F CB -0.306 38.567 39.000 -0.213 0.000 1.019 8 F HN 0.071 nan 8.300 nan 0.000 0.489 9 W N -0.060 121.367 121.300 0.211 0.000 2.379 9 W HA -0.185 4.476 4.660 0.002 0.000 0.307 9 W C 2.092 178.624 176.519 0.023 0.000 1.200 9 W CA -0.035 57.378 57.345 0.114 0.000 1.297 9 W CB -0.588 28.925 29.460 0.087 0.000 1.140 9 W HN -0.112 nan 8.180 nan 0.000 0.507 10 L N 0.500 121.853 121.223 0.216 0.000 2.081 10 L HA -0.169 4.172 4.340 0.002 0.000 0.212 10 L C 2.501 179.341 176.870 -0.050 0.000 1.080 10 L CA 2.252 57.133 54.840 0.068 0.000 0.754 10 L CB -1.793 40.276 42.059 0.017 0.000 0.893 10 L HN 0.103 nan 8.230 nan 0.000 0.433 11 G N -1.601 107.065 108.800 -0.224 0.000 2.404 11 G HA2 -0.140 3.821 3.960 0.002 0.000 0.215 11 G HA3 -0.140 3.821 3.960 0.002 0.000 0.215 11 G C 1.707 176.424 174.900 -0.305 0.000 1.174 11 G CA 0.770 45.497 45.100 -0.621 0.000 0.780 11 G HN 0.506 nan 8.290 nan 0.000 0.537 12 A N 0.806 123.612 122.820 -0.022 0.000 1.902 12 A HA 0.022 4.343 4.320 0.002 0.000 0.217 12 A C 2.408 180.081 177.584 0.148 0.000 1.181 12 A CA 1.351 53.495 52.037 0.179 0.000 0.623 12 A CB -0.390 18.796 19.000 0.310 0.000 0.818 12 A HN 0.375 nan 8.150 nan 0.000 0.443 13 I N -0.391 120.267 120.570 0.148 0.000 2.142 13 I HA -0.212 3.959 4.170 0.002 0.000 0.240 13 I C 2.733 178.883 176.117 0.055 0.000 1.078 13 I CA 1.247 62.608 61.300 0.102 0.000 1.343 13 I CB -0.694 37.361 38.000 0.092 0.000 1.046 13 I HN 0.401 nan 8.210 nan 0.000 0.405 14 G N 0.611 109.426 108.800 0.026 0.000 2.422 14 G HA2 -0.210 3.751 3.960 0.002 0.000 0.218 14 G HA3 -0.210 3.751 3.960 0.002 0.000 0.218 14 G C 1.655 176.580 174.900 0.042 0.000 1.146 14 G CA 0.509 45.621 45.100 0.020 0.000 0.769 14 G HN 0.138 nan 8.290 nan 0.000 0.547 15 M N -0.249 119.380 119.600 0.048 0.000 2.200 15 M HA 0.136 4.617 4.480 0.002 0.000 0.265 15 M C 2.439 178.781 176.300 0.070 0.000 1.066 15 M CA 0.593 55.946 55.300 0.088 0.000 1.127 15 M CB -1.038 31.644 32.600 0.137 0.000 1.379 15 M HN 0.277 nan 8.290 nan 0.000 0.420 16 L N 1.160 122.426 121.223 0.070 0.000 1.989 16 L HA -0.146 4.195 4.340 0.002 0.000 0.211 16 L C 2.522 179.398 176.870 0.010 0.000 1.071 16 L CA 1.824 56.697 54.840 0.056 0.000 0.749 16 L CB -0.971 41.128 42.059 0.067 0.000 0.890 16 L HN 0.228 nan 8.230 nan 0.000 0.431 17 V N -2.322 117.595 119.914 0.005 0.000 2.469 17 V HA -0.084 4.037 4.120 0.002 0.000 0.251 17 V C 2.318 178.345 176.094 -0.113 0.000 1.064 17 V CA 1.692 63.980 62.300 -0.020 0.000 1.066 17 V CB -2.095 29.739 31.823 0.019 0.000 0.667 17 V HN 0.463 nan 8.190 nan 0.000 0.461 18 G N 0.305 109.015 108.800 -0.150 0.000 2.404 18 G HA2 -0.172 3.789 3.960 0.002 0.000 0.215 18 G HA3 -0.172 3.789 3.960 0.002 0.000 0.215 18 G C 1.530 175.960 174.900 -0.783 0.000 1.174 18 G CA 1.446 46.230 45.100 -0.527 0.000 0.780 18 G HN 0.502 nan 8.290 nan 0.000 0.537 19 T N 1.788 116.225 114.554 -0.196 0.000 2.595 19 T HA -0.106 4.245 4.350 0.002 0.000 0.264 19 T C 2.439 177.126 174.700 -0.022 0.000 1.058 19 T CA 1.244 63.348 62.100 0.007 0.000 1.166 19 T CB -0.459 68.461 68.868 0.086 0.000 0.863 19 T HN 0.135 nan 8.240 nan 0.000 0.415 20 L N 0.938 122.147 121.223 -0.023 0.000 2.021 20 L HA -0.240 4.101 4.340 0.002 0.000 0.215 20 L C 3.080 179.969 176.870 0.032 0.000 1.074 20 L CA 1.584 56.440 54.840 0.026 0.000 0.760 20 L CB -0.847 41.215 42.059 0.005 0.000 0.889 20 L HN 0.292 nan 8.230 nan 0.000 0.433 21 A N -0.115 122.631 122.820 -0.123 0.000 1.908 21 A HA -0.205 4.116 4.320 0.002 0.000 0.218 21 A C 1.967 179.559 177.584 0.014 0.000 1.181 21 A CA 1.731 53.702 52.037 -0.111 0.000 0.627 21 A CB -0.721 18.103 19.000 -0.293 0.000 0.818 21 A HN 0.333 nan 8.150 nan 0.000 0.445 22 F N -0.045 119.952 119.950 0.078 0.000 2.259 22 F HA 0.102 4.630 4.527 0.001 0.000 0.298 22 F C 2.733 178.630 175.800 0.161 0.000 1.088 22 F CA 0.148 58.224 58.000 0.126 0.000 1.358 22 F CB -1.051 38.013 39.000 0.106 0.000 1.040 22 F HN 0.251 nan 8.300 nan 0.000 0.505 23 A N -0.030 122.968 122.820 0.296 0.000 1.969 23 A HA -0.184 4.137 4.320 0.002 0.000 0.218 23 A C 2.208 179.886 177.584 0.156 0.000 1.169 23 A CA 1.098 53.258 52.037 0.205 0.000 0.635 23 A CB -1.277 17.830 19.000 0.177 0.000 0.810 23 A HN 0.641 nan 8.150 nan 0.000 0.445 24 W N 0.674 121.992 121.300 0.030 0.000 2.407 24 W HA -0.079 4.581 4.660 0.001 0.000 0.305 24 W C 2.214 178.710 176.519 -0.039 0.000 1.196 24 W CA 1.642 58.987 57.345 -0.000 0.000 1.311 24 W CB -0.315 29.151 29.460 0.010 0.000 1.135 24 W HN 0.395 nan 8.180 nan 0.000 0.514 25 A N 1.023 123.908 122.820 0.109 0.000 1.972 25 A HA -0.079 4.242 4.320 0.002 0.000 0.219 25 A C 2.227 179.461 177.584 -0.583 0.000 1.169 25 A CA 2.048 54.040 52.037 -0.075 0.000 0.635 25 A CB -1.533 17.601 19.000 0.222 0.000 0.810 25 A HN 0.374 nan 8.150 nan 0.000 0.446 26 G N -0.842 107.630 108.800 -0.547 0.000 2.484 26 G HA2 -0.068 3.893 3.960 0.002 0.000 0.218 26 G HA3 -0.068 3.893 3.960 0.002 0.000 0.218 26 G C 0.968 175.587 174.900 -0.469 0.000 1.130 26 G CA 0.265 44.879 45.100 -0.810 0.000 0.784 26 G HN 0.559 nan 8.290 nan 0.000 0.543 27 R N 1.061 121.332 120.500 -0.382 0.000 2.537 27 R HA 0.039 4.380 4.340 0.002 0.000 0.281 27 R C -0.491 175.607 176.300 -0.336 0.000 0.988 27 R CA 0.303 56.196 56.100 -0.345 0.000 1.077 27 R CB 0.002 29.998 30.300 -0.508 0.000 0.932 27 R HN 0.154 nan 8.270 nan 0.000 0.409 28 D N 0.898 121.167 120.400 -0.220 0.000 2.990 28 D HA -0.178 4.463 4.640 0.002 0.000 0.245 28 D C -1.418 174.797 176.300 -0.141 0.000 1.120 28 D CA 1.478 55.380 54.000 -0.163 0.000 0.838 28 D CB -0.986 39.707 40.800 -0.179 0.000 1.000 28 D HN 0.668 nan 8.370 nan 0.000 0.420 29 A N 0.313 123.077 122.820 -0.092 0.000 2.365 29 A HA 0.801 5.122 4.320 0.002 0.000 0.318 29 A C 1.014 178.621 177.584 0.039 0.000 1.091 29 A CA -0.091 51.936 52.037 -0.017 0.000 0.763 29 A CB 1.479 20.494 19.000 0.026 0.000 1.248 29 A HN 0.437 nan 8.150 nan 0.000 0.442 30 G N 0.286 109.124 108.800 0.065 0.000 2.474 30 G HA2 0.278 4.239 3.960 0.002 0.000 0.233 30 G HA3 0.278 4.239 3.960 0.002 0.000 0.233 30 G C 0.818 175.756 174.900 0.062 0.000 1.278 30 G CA 0.504 45.638 45.100 0.056 0.000 0.861 30 G HN 1.043 nan 8.290 nan 0.000 0.567 31 S N 0.608 116.332 115.700 0.040 0.000 2.954 31 S HA 0.245 4.716 4.470 0.002 0.000 0.234 31 S C 1.347 175.968 174.600 0.035 0.000 0.978 31 S CA 0.494 58.715 58.200 0.034 0.000 1.045 31 S CB -0.693 62.519 63.200 0.020 0.000 0.807 31 S HN 1.215 nan 8.310 nan 0.000 0.508 32 G N 0.902 109.734 108.800 0.052 0.000 5.482 32 G HA2 0.354 4.315 3.960 0.002 0.000 0.208 32 G HA3 0.354 4.315 3.960 0.002 0.000 0.208 32 G C 0.003 174.954 174.900 0.086 0.000 0.756 32 G CA -0.238 44.890 45.100 0.047 0.000 0.682 32 G HN 0.572 nan 8.290 nan 0.000 0.405 33 E N -1.526 118.748 120.200 0.123 0.000 2.267 33 E HA 0.085 4.436 4.350 0.002 0.000 0.186 33 E C 1.485 178.252 176.600 0.279 0.000 0.954 33 E CA -0.681 55.860 56.400 0.236 0.000 1.414 33 E CB -0.133 29.698 29.700 0.218 0.000 2.698 33 E HN 0.005 nan 8.360 nan 0.000 0.927 34 R N 2.292 122.931 120.500 0.231 0.000 2.127 34 R HA -0.092 4.249 4.340 0.002 0.000 0.238 34 R C 2.358 178.779 176.300 0.202 0.000 1.134 34 R CA 1.979 58.249 56.100 0.283 0.000 0.975 34 R CB -0.456 29.941 30.300 0.161 0.000 0.865 34 R HN 0.452 nan 8.270 nan 0.000 0.447 35 R N -1.108 119.425 120.500 0.054 0.000 2.133 35 R HA -0.210 4.131 4.340 0.002 0.000 0.247 35 R C 1.799 178.062 176.300 -0.061 0.000 1.151 35 R CA 1.953 58.025 56.100 -0.045 0.000 0.971 35 R CB -1.022 29.156 30.300 -0.204 0.000 0.866 35 R HN 0.203 nan 8.270 nan 0.000 0.447 36 Y N 0.420 120.672 120.300 -0.079 0.000 2.133 36 Y HA -0.164 4.387 4.550 0.001 0.000 0.287 36 Y C 2.372 178.298 175.900 0.044 0.000 1.134 36 Y CA 1.527 59.530 58.100 -0.162 0.000 1.133 36 Y CB -0.848 37.345 38.460 -0.446 0.000 0.987 36 Y HN -0.071 nan 8.280 nan 0.000 0.502 37 Y N -1.134 119.340 120.300 0.291 0.000 2.128 37 Y HA -0.252 4.299 4.550 0.002 0.000 0.284 37 Y C 2.701 178.711 175.900 0.183 0.000 1.154 37 Y CA 1.488 59.712 58.100 0.206 0.000 1.149 37 Y CB -1.227 37.328 38.460 0.158 0.000 0.976 37 Y HN 0.026 nan 8.280 nan 0.000 0.505 38 V N -1.023 119.078 119.914 0.311 0.000 2.427 38 V HA -0.252 3.869 4.120 0.002 0.000 0.248 38 V C 2.308 178.520 176.094 0.196 0.000 1.051 38 V CA 2.715 65.144 62.300 0.215 0.000 1.048 38 V CB -0.579 31.336 31.823 0.153 0.000 0.666 38 V HN 0.614 nan 8.190 nan 0.000 0.456 39 T N -0.960 113.729 114.554 0.225 0.000 2.857 39 T HA -0.094 4.257 4.350 0.002 0.000 0.266 39 T C 1.804 176.638 174.700 0.223 0.000 1.048 39 T CA 1.542 63.788 62.100 0.244 0.000 1.139 39 T CB -0.218 68.876 68.868 0.376 0.000 0.874 39 T HN 0.352 nan 8.240 nan 0.000 0.455 40 L N 1.219 122.574 121.223 0.221 0.000 2.141 40 L HA 0.109 4.450 4.340 0.002 0.000 0.209 40 L C 2.586 179.546 176.870 0.151 0.000 1.094 40 L CA 1.205 56.073 54.840 0.046 0.000 0.763 40 L CB -0.758 41.185 42.059 -0.194 0.000 0.908 40 L HN 0.183 nan 8.230 nan 0.000 0.437 41 V N -0.986 119.071 119.914 0.237 0.000 2.871 41 V HA -0.074 4.047 4.120 0.002 0.000 0.256 41 V C 2.364 178.573 176.094 0.193 0.000 1.082 41 V CA 1.386 63.850 62.300 0.273 0.000 1.105 41 V CB -0.768 31.201 31.823 0.244 0.000 0.713 41 V HN 0.552 nan 8.190 nan 0.000 0.473 42 G N -0.144 108.748 108.800 0.153 0.000 2.396 42 G HA2 -0.110 3.851 3.960 0.002 0.000 0.214 42 G HA3 -0.110 3.851 3.960 0.002 0.000 0.214 42 G C 1.545 176.508 174.900 0.104 0.000 1.166 42 G CA 0.500 45.666 45.100 0.111 0.000 0.793 42 G HN 0.450 nan 8.290 nan 0.000 0.533 43 I N 1.246 121.879 120.570 0.104 0.000 2.163 43 I HA -0.203 3.968 4.170 0.002 0.000 0.243 43 I C 2.994 179.180 176.117 0.115 0.000 1.085 43 I CA 1.247 62.594 61.300 0.078 0.000 1.347 43 I CB -0.140 37.874 38.000 0.024 0.000 1.044 43 I HN 0.098 nan 8.210 nan 0.000 0.408 44 S N 0.521 116.326 115.700 0.174 0.000 2.357 44 S HA -0.063 4.408 4.470 0.002 0.000 0.221 44 S C 2.130 176.827 174.600 0.161 0.000 1.031 44 S CA 1.228 59.552 58.200 0.207 0.000 0.982 44 S CB -0.693 62.691 63.200 0.308 0.000 0.853 44 S HN 0.617 nan 8.310 nan 0.000 0.458 45 G N 1.851 110.739 108.800 0.147 0.000 2.421 45 G HA2 -0.154 3.807 3.960 0.002 0.000 0.216 45 G HA3 -0.154 3.807 3.960 0.002 0.000 0.216 45 G C 1.353 176.309 174.900 0.093 0.000 1.171 45 G CA 0.711 45.880 45.100 0.116 0.000 0.775 45 G HN 0.456 nan 8.290 nan 0.000 0.543 46 I N 1.349 121.967 120.570 0.080 0.000 2.179 46 I HA -0.197 3.974 4.170 0.002 0.000 0.242 46 I C 3.325 179.469 176.117 0.045 0.000 1.088 46 I CA 1.048 62.377 61.300 0.048 0.000 1.357 46 I CB -0.271 37.750 38.000 0.034 0.000 1.051 46 I HN 0.256 nan 8.210 nan 0.000 0.409 47 A N 0.770 123.640 122.820 0.084 0.000 1.908 47 A HA -0.199 4.122 4.320 0.002 0.000 0.218 47 A C 2.557 180.254 177.584 0.189 0.000 1.181 47 A CA 1.959 54.069 52.037 0.120 0.000 0.627 47 A CB -0.909 18.215 19.000 0.206 0.000 0.818 47 A HN 0.447 nan 8.150 nan 0.000 0.445 48 A N -0.596 122.335 122.820 0.186 0.000 1.883 48 A HA -0.077 4.244 4.320 0.002 0.000 0.217 48 A C 2.267 179.937 177.584 0.142 0.000 1.186 48 A CA 1.973 54.125 52.037 0.193 0.000 0.624 48 A CB -1.126 17.962 19.000 0.146 0.000 0.822 48 A HN 0.428 nan 8.150 nan 0.000 0.444 49 V N -0.213 119.751 119.914 0.082 0.000 2.287 49 V HA -0.290 3.831 4.120 0.002 0.000 0.248 49 V C 3.086 179.165 176.094 -0.024 0.000 1.053 49 V CA 2.144 64.467 62.300 0.038 0.000 1.027 49 V CB -1.206 30.631 31.823 0.023 0.000 0.646 49 V HN 0.655 nan 8.190 nan 0.000 0.447 50 A N -1.492 121.281 122.820 -0.078 0.000 1.908 50 A HA -0.267 4.054 4.320 0.002 0.000 0.218 50 A C 2.074 179.458 177.584 -0.333 0.000 1.181 50 A CA 2.123 54.027 52.037 -0.222 0.000 0.627 50 A CB -0.804 18.017 19.000 -0.297 0.000 0.818 50 A HN 0.607 nan 8.150 nan 0.000 0.445 51 Y N -0.348 119.858 120.300 -0.157 0.000 2.163 51 Y HA -0.103 4.447 4.550 0.002 0.000 0.288 51 Y C 2.950 178.671 175.900 -0.298 0.000 1.136 51 Y CA 1.155 59.129 58.100 -0.210 0.000 1.147 51 Y CB -0.273 38.153 38.460 -0.058 0.000 0.987 51 Y HN 0.348 nan 8.280 nan 0.000 0.509 52 A N -0.608 122.191 122.820 -0.035 0.000 1.933 52 A HA -0.170 4.151 4.320 0.002 0.000 0.218 52 A C 2.321 179.767 177.584 -0.230 0.000 1.175 52 A CA 1.899 53.846 52.037 -0.150 0.000 0.628 52 A CB -1.195 17.875 19.000 0.117 0.000 0.814 52 A HN 0.270 nan 8.150 nan 0.000 0.444 53 V N -0.037 119.782 119.914 -0.159 0.000 2.343 53 V HA -0.320 3.801 4.120 0.002 0.000 0.247 53 V C 2.649 178.629 176.094 -0.190 0.000 1.051 53 V CA 2.276 64.494 62.300 -0.138 0.000 1.036 53 V CB -0.676 31.079 31.823 -0.114 0.000 0.654 53 V HN 0.582 nan 8.190 nan 0.000 0.451 54 M N -0.338 119.050 119.600 -0.352 0.000 2.175 54 M HA -0.088 4.393 4.480 0.002 0.000 0.264 54 M C 2.397 178.515 176.300 -0.304 0.000 1.063 54 M CA 1.854 56.875 55.300 -0.465 0.000 1.119 54 M CB -0.592 31.203 32.600 -1.341 0.000 1.377 54 M HN 0.395 nan 8.290 nan 0.000 0.415 55 A N 0.595 123.133 122.820 -0.470 0.000 1.933 55 A HA -0.107 4.214 4.320 0.002 0.000 0.218 55 A C 1.988 179.396 177.584 -0.292 0.000 1.175 55 A CA 1.286 53.013 52.037 -0.517 0.000 0.628 55 A CB -0.889 17.041 19.000 -1.783 0.000 0.814 55 A HN 0.482 nan 8.150 nan 0.000 0.444 56 L N -1.212 119.872 121.223 -0.231 0.000 2.610 56 L HA 0.128 4.469 4.340 0.002 0.000 0.232 56 L C 1.661 178.474 176.870 -0.096 0.000 1.149 56 L CA 0.555 55.373 54.840 -0.037 0.000 0.872 56 L CB -0.273 41.792 42.059 0.010 0.000 0.992 56 L HN 0.622 nan 8.230 nan 0.000 0.447 57 G N -0.369 108.329 108.800 -0.170 0.000 2.157 57 G HA2 -0.229 3.732 3.960 0.002 0.000 0.239 57 G HA3 -0.229 3.732 3.960 0.002 0.000 0.239 57 G C 0.131 174.780 174.900 -0.418 0.000 0.982 57 G CA -0.047 44.721 45.100 -0.554 0.000 0.650 57 G HN 0.096 nan 8.290 nan 0.000 0.527 58 V N 0.167 120.021 119.914 -0.099 0.000 2.539 58 V HA 0.694 4.815 4.120 0.002 0.000 0.292 58 V C 1.658 177.866 176.094 0.191 0.000 1.045 58 V CA 0.899 63.202 62.300 0.005 0.000 0.945 58 V CB 1.152 32.965 31.823 -0.017 0.000 0.993 58 V HN 1.875 nan 8.190 nan 0.000 0.464 59 G N 3.446 112.353 108.800 0.179 0.000 2.159 59 G HA2 -0.220 3.741 3.960 0.002 0.000 0.256 59 G HA3 -0.220 3.741 3.960 0.002 0.000 0.256 59 G C -0.319 174.784 174.900 0.338 0.000 0.977 59 G CA -0.208 45.016 45.100 0.207 0.000 0.652 59 G HN 0.662 nan 8.290 nan 0.000 0.531 60 W N 0.785 122.109 121.300 0.041 0.000 2.072 60 W HA 0.598 5.259 4.660 0.002 0.000 0.413 60 W C 0.577 177.054 176.519 -0.070 0.000 0.865 60 W CA -0.960 56.397 57.345 0.020 0.000 1.579 60 W CB 0.093 29.627 29.460 0.123 0.000 1.720 60 W HN 0.360 nan 8.180 nan 0.000 0.301 61 V N 5.192 125.146 119.914 0.068 0.000 2.439 61 V HA 0.592 4.713 4.120 0.002 0.000 0.282 61 V C -2.271 173.786 176.094 -0.060 0.000 1.039 61 V CA -2.893 59.414 62.300 0.011 0.000 0.913 61 V CB 1.573 33.401 31.823 0.007 0.000 0.983 61 V HN 0.065 nan 8.190 nan 0.000 0.460 62 P HA 0.389 nan 4.420 nan 0.000 0.279 62 P C 0.025 177.280 177.300 -0.075 0.000 1.239 62 P CA -0.116 62.946 63.100 -0.063 0.000 0.789 62 P CB 1.780 33.461 31.700 -0.031 0.000 0.933 63 V N 1.732 121.589 119.914 -0.094 0.000 3.264 63 V HA 0.235 4.356 4.120 0.002 0.000 0.217 63 V C 1.284 177.330 176.094 -0.080 0.000 1.236 63 V CA 1.589 63.832 62.300 -0.095 0.000 1.287 63 V CB -0.601 31.148 31.823 -0.124 0.000 1.241 63 V HN 0.569 nan 8.190 nan 0.000 0.518 64 A N 1.133 123.902 122.820 -0.086 0.000 2.284 64 A HA 0.308 4.629 4.320 0.002 0.000 0.219 64 A C 1.328 178.877 177.584 -0.058 0.000 2.353 64 A CA 0.890 52.886 52.037 -0.068 0.000 1.164 64 A CB -0.125 18.830 19.000 -0.074 0.000 1.293 64 A HN 0.514 nan 8.150 nan 0.000 0.586 65 E N 0.396 120.558 120.200 -0.063 0.000 2.630 65 E HA 0.209 4.561 4.350 0.002 0.000 0.218 65 E C 0.352 176.915 176.600 -0.062 0.000 0.977 65 E CA -0.313 56.057 56.400 -0.050 0.000 1.038 65 E CB -0.128 29.548 29.700 -0.040 0.000 1.051 65 E HN 0.662 nan 8.360 nan 0.000 0.487 66 R N -0.519 119.927 120.500 -0.089 0.000 2.960 66 R HA 0.769 5.110 4.340 0.002 0.000 0.249 66 R C -0.507 175.704 176.300 -0.147 0.000 1.192 66 R CA -0.723 55.306 56.100 -0.118 0.000 1.035 66 R CB 0.767 30.975 30.300 -0.152 0.000 1.234 66 R HN -0.016 nan 8.270 nan 0.000 0.493 67 T N -1.482 112.936 114.554 -0.225 0.000 2.876 67 T HA 0.448 4.800 4.350 0.002 0.000 0.289 67 T C -0.941 173.431 174.700 -0.546 0.000 1.014 67 T CA -0.753 61.152 62.100 -0.325 0.000 0.986 67 T CB 1.773 70.452 68.868 -0.315 0.000 1.021 67 T HN 0.486 nan 8.240 nan 0.000 0.458 68 V N 4.936 124.572 119.914 -0.465 0.000 2.459 68 V HA 0.720 4.841 4.120 0.002 0.000 0.295 68 V C -1.456 174.383 176.094 -0.425 0.000 1.029 68 V CA -1.131 60.937 62.300 -0.387 0.000 0.874 68 V CB 0.831 32.574 31.823 -0.133 0.000 0.985 68 V HN 0.871 nan 8.190 nan 0.000 0.438 69 F N 6.109 126.040 119.950 -0.031 0.000 2.334 69 F HA 0.350 4.878 4.527 0.002 0.000 0.365 69 F C 1.049 176.813 175.800 -0.060 0.000 1.124 69 F CA 0.069 57.981 58.000 -0.146 0.000 1.166 69 F CB 1.207 40.003 39.000 -0.339 0.000 1.355 69 F HN 0.407 nan 8.300 nan 0.000 0.532 70 V N 5.617 125.617 119.914 0.143 0.000 2.332 70 V HA -0.185 3.936 4.120 0.002 0.000 0.248 70 V C -0.816 175.227 176.094 -0.084 0.000 1.055 70 V CA 1.956 64.340 62.300 0.140 0.000 1.038 70 V CB -0.675 31.248 31.823 0.166 0.000 0.651 70 V HN 0.469 nan 8.190 nan 0.000 0.450 71 P HA -0.174 nan 4.420 nan 0.000 0.221 71 P C 1.669 178.708 177.300 -0.435 0.000 1.145 71 P CA 1.582 64.521 63.100 -0.268 0.000 0.795 71 P CB -0.196 31.337 31.700 -0.277 0.000 0.775 72 R N -1.066 119.100 120.500 -0.557 0.000 2.066 72 R HA -0.153 4.188 4.340 0.002 0.000 0.232 72 R C 1.830 177.407 176.300 -1.205 0.000 1.131 72 R CA 1.539 57.075 56.100 -0.940 0.000 0.955 72 R CB -0.830 28.818 30.300 -1.086 0.000 0.851 72 R HN 0.137 nan 8.270 nan 0.000 0.432 73 Y N 0.857 120.662 120.300 -0.826 0.000 2.242 73 Y HA -0.075 4.476 4.550 0.002 0.000 0.291 73 Y C 2.227 177.774 175.900 -0.587 0.000 1.137 73 Y CA 1.211 58.863 58.100 -0.747 0.000 1.181 73 Y CB -0.175 37.761 38.460 -0.874 0.000 0.989 73 Y HN 0.025 nan 8.280 nan 0.000 0.527 74 I N -0.154 120.146 120.570 -0.449 0.000 2.163 74 I HA -0.310 3.861 4.170 0.002 0.000 0.243 74 I C 2.315 178.322 176.117 -0.184 0.000 1.085 74 I CA 1.779 62.897 61.300 -0.304 0.000 1.347 74 I CB -0.416 37.440 38.000 -0.240 0.000 1.044 74 I HN 0.222 nan 8.210 nan 0.000 0.408 75 D N 0.703 120.971 120.400 -0.219 0.000 2.108 75 D HA -0.251 4.390 4.640 0.002 0.000 0.190 75 D C 2.002 178.321 176.300 0.031 0.000 0.995 75 D CA 1.817 55.748 54.000 -0.115 0.000 0.834 75 D CB -0.262 40.424 40.800 -0.189 0.000 0.967 75 D HN 0.230 nan 8.370 nan 0.000 0.446 76 W N 0.962 122.133 121.300 -0.214 0.000 2.302 76 W HA -0.165 4.496 4.660 0.002 0.000 0.320 76 W C 2.678 179.103 176.519 -0.156 0.000 1.241 76 W CA 0.670 57.882 57.345 -0.222 0.000 1.264 76 W CB -1.333 27.975 29.460 -0.253 0.000 1.154 76 W HN 0.142 nan 8.180 nan 0.000 0.483 77 I N -0.764 119.877 120.570 0.118 0.000 2.335 77 I HA -0.302 3.869 4.170 0.002 0.000 0.251 77 I C 2.152 178.288 176.117 0.033 0.000 1.129 77 I CA 1.092 62.428 61.300 0.059 0.000 1.402 77 I CB -0.675 37.335 38.000 0.016 0.000 1.069 77 I HN -0.079 nan 8.210 nan 0.000 0.424 78 L N -0.094 121.139 121.223 0.016 0.000 2.202 78 L HA -0.072 4.269 4.340 0.002 0.000 0.205 78 L C 2.732 179.614 176.870 0.020 0.000 1.083 78 L CA 1.897 56.742 54.840 0.009 0.000 0.790 78 L CB -0.882 41.172 42.059 -0.007 0.000 0.942 78 L HN 0.356 nan 8.230 nan 0.000 0.452 79 T N -4.637 109.932 114.554 0.027 0.000 2.852 79 T HA -0.123 4.228 4.350 0.002 0.000 0.256 79 T C 1.897 176.607 174.700 0.016 0.000 1.038 79 T CA 1.203 63.316 62.100 0.022 0.000 1.141 79 T CB -1.002 67.879 68.868 0.022 0.000 0.869 79 T HN 0.358 nan 8.240 nan 0.000 0.439 80 T N 1.166 115.706 114.554 -0.023 0.000 2.737 80 T HA -0.046 4.305 4.350 0.002 0.000 0.269 80 T C -0.142 174.670 174.700 0.187 0.000 1.040 80 T CA 1.241 63.364 62.100 0.037 0.000 1.142 80 T CB -1.788 66.992 68.868 -0.146 0.000 0.861 80 T HN 0.382 nan 8.240 nan 0.000 0.456 81 P HA 0.036 nan 4.420 nan 0.000 0.217 81 P C 1.808 179.207 177.300 0.164 0.000 1.150 81 P CA 0.791 63.972 63.100 0.136 0.000 0.832 81 P CB -0.254 31.490 31.700 0.074 0.000 0.787 82 L N -0.870 120.430 121.223 0.129 0.000 2.083 82 L HA -0.133 4.208 4.340 0.002 0.000 0.209 82 L C 2.817 179.840 176.870 0.254 0.000 1.083 82 L CA 1.263 56.212 54.840 0.182 0.000 0.752 82 L CB -0.791 41.339 42.059 0.118 0.000 0.899 82 L HN -0.132 nan 8.230 nan 0.000 0.433 83 I N -0.933 119.720 120.570 0.137 0.000 2.226 83 I HA -0.262 3.909 4.170 0.002 0.000 0.245 83 I C 2.437 178.657 176.117 0.171 0.000 1.100 83 I CA 1.041 62.350 61.300 0.015 0.000 1.374 83 I CB -0.247 37.726 38.000 -0.045 0.000 1.057 83 I HN 0.017 nan 8.210 nan 0.000 0.413 84 V N 0.158 120.202 119.914 0.217 0.000 2.515 84 V HA -0.294 3.827 4.120 0.002 0.000 0.250 84 V C 2.237 178.549 176.094 0.363 0.000 1.058 84 V CA 1.713 64.148 62.300 0.224 0.000 1.064 84 V CB -0.713 31.228 31.823 0.197 0.000 0.675 84 V HN 0.421 nan 8.190 nan 0.000 0.461 85 Y N 0.371 120.829 120.300 0.265 0.000 2.089 85 Y HA -0.291 4.259 4.550 0.002 0.000 0.282 85 Y C 2.259 178.385 175.900 0.377 0.000 1.139 85 Y CA 1.763 60.049 58.100 0.310 0.000 1.123 85 Y CB -0.814 37.704 38.460 0.097 0.000 0.980 85 Y HN 0.256 nan 8.280 nan 0.000 0.493 86 F N 0.579 120.593 119.950 0.107 0.000 2.043 86 F HA -0.336 4.192 4.527 0.002 0.000 0.297 86 F C 2.235 178.141 175.800 0.178 0.000 1.118 86 F CA 2.219 60.269 58.000 0.083 0.000 1.202 86 F CB -0.898 38.264 39.000 0.271 0.000 0.965 86 F HN 0.121 nan 8.300 nan 0.000 0.482 87 L N -0.315 121.270 121.223 0.604 0.000 2.081 87 L HA -0.244 4.097 4.340 0.002 0.000 0.212 87 L C 2.703 179.744 176.870 0.285 0.000 1.080 87 L CA 1.488 56.631 54.840 0.505 0.000 0.754 87 L CB -1.597 40.693 42.059 0.385 0.000 0.893 87 L HN 0.414 nan 8.230 nan 0.000 0.433 88 G N -0.298 108.606 108.800 0.173 0.000 2.408 88 G HA2 -0.171 3.790 3.960 0.002 0.000 0.217 88 G HA3 -0.171 3.790 3.960 0.002 0.000 0.217 88 G C 1.627 176.427 174.900 -0.167 0.000 1.150 88 G CA 0.295 45.320 45.100 -0.126 0.000 0.776 88 G HN 0.234 nan 8.290 nan 0.000 0.542 89 L N -0.336 120.873 121.223 -0.024 0.000 2.083 89 L HA -0.043 4.298 4.340 0.002 0.000 0.209 89 L C 2.753 179.596 176.870 -0.046 0.000 1.083 89 L CA 0.277 55.053 54.840 -0.107 0.000 0.752 89 L CB -0.393 41.351 42.059 -0.525 0.000 0.899 89 L HN 0.139 nan 8.230 nan 0.000 0.433 90 L N 0.113 121.340 121.223 0.007 0.000 1.994 90 L HA -0.164 4.177 4.340 0.002 0.000 0.208 90 L C 2.822 179.603 176.870 -0.150 0.000 1.071 90 L CA 2.119 56.959 54.840 0.001 0.000 0.745 90 L CB -1.357 40.786 42.059 0.139 0.000 0.892 90 L HN 0.161 nan 8.230 nan 0.000 0.431 91 A N -0.867 121.767 122.820 -0.310 0.000 2.024 91 A HA 0.091 4.412 4.320 0.002 0.000 0.220 91 A C 1.849 179.248 177.584 -0.308 0.000 1.164 91 A CA 1.521 53.262 52.037 -0.494 0.000 0.643 91 A CB -1.007 17.619 19.000 -0.622 0.000 0.806 91 A HN 0.711 nan 8.150 nan 0.000 0.451 92 G N -2.536 106.123 108.800 -0.235 0.000 2.130 92 G HA2 -0.122 3.839 3.960 0.002 0.000 0.216 92 G HA3 -0.122 3.839 3.960 0.002 0.000 0.216 92 G C -0.154 174.630 174.900 -0.194 0.000 0.999 92 G CA 0.060 45.061 45.100 -0.165 0.000 0.686 92 G HN 0.353 nan 8.290 nan 0.000 0.515 93 L N 1.342 122.353 121.223 -0.354 0.000 2.473 93 L HA 0.496 4.837 4.340 0.002 0.000 0.268 93 L C 0.918 177.657 176.870 -0.218 0.000 1.215 93 L CA 0.292 54.871 54.840 -0.436 0.000 0.823 93 L CB 0.425 41.945 42.059 -0.897 0.000 1.099 93 L HN 0.549 nan 8.230 nan 0.000 0.483 94 D N -1.298 119.066 120.400 -0.059 0.000 2.494 94 D HA 0.361 5.003 4.640 0.002 0.000 0.259 94 D C 0.834 177.315 176.300 0.303 0.000 1.109 94 D CA -0.565 53.522 54.000 0.144 0.000 1.040 94 D CB 0.415 41.257 40.800 0.069 0.000 1.175 94 D HN 0.294 nan 8.370 nan 0.000 0.584 95 S N -0.831 115.027 115.700 0.263 0.000 2.368 95 S HA -0.275 4.196 4.470 0.002 0.000 0.226 95 S C 1.722 176.435 174.600 0.189 0.000 1.044 95 S CA 1.599 59.938 58.200 0.231 0.000 1.062 95 S CB -0.506 62.760 63.200 0.110 0.000 0.931 95 S HN 0.554 nan 8.310 nan 0.000 0.440 96 R N 1.618 122.188 120.500 0.116 0.000 2.171 96 R HA -0.245 4.096 4.340 0.002 0.000 0.232 96 R C 2.348 178.694 176.300 0.076 0.000 1.116 96 R CA 2.345 58.493 56.100 0.080 0.000 0.901 96 R CB -0.775 29.562 30.300 0.061 0.000 0.850 96 R HN 0.694 nan 8.270 nan 0.000 0.431 97 E N -0.461 119.779 120.200 0.067 0.000 2.085 97 E HA -0.222 4.129 4.350 0.002 0.000 0.194 97 E C 2.274 178.859 176.600 -0.024 0.000 0.994 97 E CA 1.355 57.775 56.400 0.032 0.000 0.801 97 E CB -0.805 28.934 29.700 0.066 0.000 0.743 97 E HN 0.449 nan 8.360 nan 0.000 0.453 98 F N 2.147 122.100 119.950 0.006 0.000 2.043 98 F HA -0.167 4.361 4.527 0.002 0.000 0.297 98 F C 2.802 178.587 175.800 -0.025 0.000 1.121 98 F CA 1.517 59.524 58.000 0.012 0.000 1.199 98 F CB -0.689 38.345 39.000 0.056 0.000 0.968 98 F HN 0.170 nan 8.300 nan 0.000 0.478 99 G N 0.293 109.215 108.800 0.204 0.000 2.505 99 G HA2 -0.300 3.661 3.960 0.002 0.000 0.220 99 G HA3 -0.300 3.661 3.960 0.002 0.000 0.220 99 G C 1.626 176.534 174.900 0.012 0.000 1.145 99 G CA 1.460 46.610 45.100 0.083 0.000 0.761 99 G HN 0.390 nan 8.290 nan 0.000 0.571 100 I N 0.904 121.441 120.570 -0.055 0.000 2.142 100 I HA -0.191 3.980 4.170 0.002 0.000 0.240 100 I C 3.019 179.011 176.117 -0.208 0.000 1.078 100 I CA 1.469 62.675 61.300 -0.156 0.000 1.343 100 I CB -0.444 37.392 38.000 -0.273 0.000 1.046 100 I HN 0.210 nan 8.210 nan 0.000 0.405 101 V N -0.635 119.105 119.914 -0.290 0.000 2.407 101 V HA -0.216 3.905 4.120 0.002 0.000 0.248 101 V C 2.342 178.423 176.094 -0.023 0.000 1.055 101 V CA 1.386 63.561 62.300 -0.208 0.000 1.049 101 V CB -0.838 30.882 31.823 -0.171 0.000 0.662 101 V HN 0.254 nan 8.190 nan 0.000 0.455 102 I N 2.451 123.044 120.570 0.039 0.000 2.179 102 I HA -0.191 3.980 4.170 0.002 0.000 0.242 102 I C 3.005 179.151 176.117 0.048 0.000 1.088 102 I CA 2.444 63.790 61.300 0.076 0.000 1.357 102 I CB -1.817 36.235 38.000 0.086 0.000 1.051 102 I HN 0.651 nan 8.210 nan 0.000 0.409 103 T N 0.071 114.638 114.554 0.022 0.000 2.777 103 T HA -0.164 4.188 4.350 0.002 0.000 0.266 103 T C 2.017 176.732 174.700 0.025 0.000 1.040 103 T CA 0.880 62.992 62.100 0.020 0.000 1.141 103 T CB -0.731 68.141 68.868 0.006 0.000 0.868 103 T HN 0.126 nan 8.240 nan 0.000 0.444 104 L N 2.572 123.802 121.223 0.012 0.000 2.127 104 L HA -0.020 4.321 4.340 0.002 0.000 0.211 104 L C 2.449 179.361 176.870 0.069 0.000 1.089 104 L CA 1.733 56.589 54.840 0.026 0.000 0.757 104 L CB -1.222 40.837 42.059 -0.000 0.000 0.899 104 L HN 0.473 nan 8.230 nan 0.000 0.434 105 N N -1.525 117.226 118.700 0.085 0.000 2.171 105 N HA -0.163 4.578 4.740 0.002 0.000 0.184 105 N C 1.539 177.114 175.510 0.108 0.000 1.021 105 N CA 1.802 54.935 53.050 0.137 0.000 0.854 105 N CB 0.117 38.700 38.487 0.160 0.000 0.994 105 N HN 0.347 nan 8.380 nan 0.000 0.426 106 T N 0.781 115.382 114.554 0.079 0.000 2.821 106 T HA -0.085 4.267 4.350 0.002 0.000 0.267 106 T C 1.916 176.655 174.700 0.064 0.000 1.046 106 T CA 1.004 63.145 62.100 0.068 0.000 1.139 106 T CB -0.348 68.551 68.868 0.051 0.000 0.871 106 T HN 0.155 nan 8.240 nan 0.000 0.454 107 V N 1.620 121.566 119.914 0.053 0.000 2.295 107 V HA -0.115 4.006 4.120 0.002 0.000 0.246 107 V C 2.524 178.638 176.094 0.034 0.000 1.049 107 V CA 2.151 64.474 62.300 0.039 0.000 1.024 107 V CB -0.597 31.242 31.823 0.026 0.000 0.648 107 V HN 0.414 nan 8.190 nan 0.000 0.447 108 V N 0.359 120.299 119.914 0.042 0.000 2.407 108 V HA -0.219 3.902 4.120 0.002 0.000 0.248 108 V C 2.385 178.496 176.094 0.027 0.000 1.055 108 V CA 2.650 64.956 62.300 0.009 0.000 1.049 108 V CB -0.384 31.464 31.823 0.042 0.000 0.662 108 V HN 0.541 nan 8.190 nan 0.000 0.455 109 M N -0.708 118.938 119.600 0.076 0.000 2.156 109 M HA -0.001 4.480 4.480 0.002 0.000 0.264 109 M C 2.175 178.599 176.300 0.205 0.000 1.067 109 M CA 1.606 57.000 55.300 0.155 0.000 1.131 109 M CB -1.396 31.287 32.600 0.138 0.000 1.368 109 M HN 0.390 nan 8.290 nan 0.000 0.416 110 L N 0.565 121.878 121.223 0.149 0.000 2.046 110 L HA -0.066 4.275 4.340 0.002 0.000 0.208 110 L C 2.682 179.628 176.870 0.127 0.000 1.077 110 L CA 1.994 56.934 54.840 0.165 0.000 0.747 110 L CB -1.428 40.694 42.059 0.104 0.000 0.896 110 L HN 0.288 nan 8.230 nan 0.000 0.432 111 A N -0.991 121.865 122.820 0.060 0.000 1.969 111 A HA -0.041 4.280 4.320 0.002 0.000 0.218 111 A C 2.368 179.952 177.584 -0.001 0.000 1.169 111 A CA 1.471 53.509 52.037 0.001 0.000 0.635 111 A CB -1.162 17.806 19.000 -0.053 0.000 0.810 111 A HN 0.446 nan 8.150 nan 0.000 0.445 112 G N -1.339 107.491 108.800 0.050 0.000 2.403 112 G HA2 -0.124 3.837 3.960 0.002 0.000 0.216 112 G HA3 -0.124 3.837 3.960 0.002 0.000 0.216 112 G C 1.408 176.422 174.900 0.191 0.000 1.154 112 G CA 1.058 46.221 45.100 0.106 0.000 0.784 112 G HN 0.420 nan 8.290 nan 0.000 0.538 113 F N 2.632 122.534 119.950 -0.080 0.000 2.084 113 F HA 0.135 4.663 4.527 0.002 0.000 0.296 113 F C 2.748 178.384 175.800 -0.273 0.000 1.111 113 F CA 0.870 58.617 58.000 -0.422 0.000 1.224 113 F CB -0.773 38.120 39.000 -0.179 0.000 0.991 113 F HN 0.230 nan 8.300 nan 0.000 0.471 114 A N 0.444 123.155 122.820 -0.183 0.000 1.892 114 A HA -0.123 4.198 4.320 0.002 0.000 0.218 114 A C 2.568 180.053 177.584 -0.164 0.000 1.188 114 A CA 2.049 53.926 52.037 -0.266 0.000 0.631 114 A CB -1.819 17.105 19.000 -0.127 0.000 0.822 114 A HN 0.524 nan 8.150 nan 0.000 0.447 115 G N -0.622 108.165 108.800 -0.020 0.000 2.476 115 G HA2 -0.046 3.915 3.960 0.002 0.000 0.218 115 G HA3 -0.046 3.915 3.960 0.002 0.000 0.218 115 G C 1.692 176.689 174.900 0.163 0.000 1.164 115 G CA 1.567 46.737 45.100 0.117 0.000 0.768 115 G HN 0.945 nan 8.290 nan 0.000 0.560 116 A N -0.163 122.750 122.820 0.156 0.000 2.119 116 A HA 0.208 4.529 4.320 0.002 0.000 0.217 116 A C 2.192 179.678 177.584 -0.163 0.000 1.153 116 A CA 1.310 53.346 52.037 -0.003 0.000 0.692 116 A CB -0.181 18.793 19.000 -0.044 0.000 0.799 116 A HN 0.318 nan 8.150 nan 0.000 0.458 117 M N -0.097 119.358 119.600 -0.242 0.000 2.556 117 M HA 0.107 4.588 4.480 0.002 0.000 0.245 117 M C 0.571 176.757 176.300 -0.191 0.000 1.128 117 M CA 0.361 55.497 55.300 -0.273 0.000 1.069 117 M CB -0.545 31.774 32.600 -0.468 0.000 1.469 117 M HN 0.313 nan 8.290 nan 0.000 0.494 118 V N -0.852 118.975 119.914 -0.144 0.000 2.483 118 V HA 0.433 4.554 4.120 0.002 0.000 0.295 118 V C -1.743 174.292 176.094 -0.098 0.000 1.035 118 V CA -1.373 60.862 62.300 -0.107 0.000 0.896 118 V CB 1.316 33.092 31.823 -0.079 0.000 0.986 118 V HN -0.018 nan 8.190 nan 0.000 0.447 119 P HA 0.159 nan 4.420 nan 0.000 0.222 119 P C 0.854 178.121 177.300 -0.055 0.000 1.157 119 P CA 0.885 63.940 63.100 -0.075 0.000 0.816 119 P CB 0.285 31.948 31.700 -0.061 0.000 0.813 120 G N 1.067 109.846 108.800 -0.036 0.000 2.616 120 G HA2 0.242 4.203 3.960 0.002 0.000 0.268 120 G HA3 0.242 4.203 3.960 0.002 0.000 0.268 120 G C 1.171 176.080 174.900 0.014 0.000 1.213 120 G CA -0.450 44.646 45.100 -0.006 0.000 0.926 120 G HN 0.202 nan 8.290 nan 0.000 0.523 121 I N -1.584 119.029 120.570 0.072 0.000 2.700 121 I HA -0.074 4.097 4.170 0.002 0.000 0.261 121 I C 2.105 178.329 176.117 0.177 0.000 1.219 121 I CA 1.525 62.930 61.300 0.175 0.000 1.463 121 I CB -0.216 37.903 38.000 0.198 0.000 1.092 121 I HN 0.560 nan 8.210 nan 0.000 0.452 122 E N 3.752 124.008 120.200 0.093 0.000 2.401 122 E HA -0.266 4.086 4.350 0.002 0.000 0.199 122 E C 1.997 178.645 176.600 0.080 0.000 1.023 122 E CA 1.192 57.645 56.400 0.087 0.000 0.859 122 E CB -0.589 29.138 29.700 0.045 0.000 0.780 122 E HN 0.797 nan 8.360 nan 0.000 0.523 123 R N 0.213 120.733 120.500 0.032 0.000 2.120 123 R HA -0.166 4.175 4.340 0.002 0.000 0.234 123 R C 1.465 177.814 176.300 0.081 0.000 1.123 123 R CA 1.310 57.418 56.100 0.013 0.000 0.975 123 R CB -0.811 29.440 30.300 -0.081 0.000 0.866 123 R HN 0.101 nan 8.270 nan 0.000 0.446 124 Y N 1.248 121.673 120.300 0.209 0.000 2.293 124 Y HA 0.002 4.553 4.550 0.002 0.000 0.291 124 Y C 2.792 178.811 175.900 0.198 0.000 1.137 124 Y CA 1.104 59.342 58.100 0.230 0.000 1.202 124 Y CB -0.412 38.138 38.460 0.150 0.000 0.990 124 Y HN 0.274 nan 8.280 nan 0.000 0.537 125 A N -0.183 122.789 122.820 0.254 0.000 1.902 125 A HA -0.138 4.183 4.320 0.002 0.000 0.217 125 A C 2.098 179.735 177.584 0.089 0.000 1.181 125 A CA 1.429 53.556 52.037 0.149 0.000 0.623 125 A CB -0.807 18.253 19.000 0.100 0.000 0.818 125 A HN 0.301 nan 8.150 nan 0.000 0.443 126 L N -1.552 119.715 121.223 0.074 0.000 2.056 126 L HA -0.108 4.233 4.340 0.002 0.000 0.207 126 L C 2.368 179.209 176.870 -0.048 0.000 1.078 126 L CA 1.875 56.723 54.840 0.012 0.000 0.749 126 L CB -1.818 40.249 42.059 0.013 0.000 0.901 126 L HN 0.574 nan 8.230 nan 0.000 0.433 127 F N 1.061 120.910 119.950 -0.169 0.000 2.134 127 F HA -0.130 4.398 4.527 0.002 0.000 0.299 127 F C 2.270 177.947 175.800 -0.205 0.000 1.097 127 F CA 1.612 59.385 58.000 -0.378 0.000 1.264 127 F CB -0.579 38.073 39.000 -0.581 0.000 1.001 127 F HN 0.093 nan 8.300 nan 0.000 0.479 128 G N 0.280 109.025 108.800 -0.092 0.000 2.432 128 G HA2 -0.313 3.648 3.960 0.002 0.000 0.219 128 G HA3 -0.313 3.648 3.960 0.002 0.000 0.219 128 G C 1.527 176.310 174.900 -0.195 0.000 1.135 128 G CA 0.986 46.004 45.100 -0.136 0.000 0.767 128 G HN 0.442 nan 8.290 nan 0.000 0.550 129 M N 1.528 121.037 119.600 -0.151 0.000 2.132 129 M HA 0.164 4.645 4.480 0.002 0.000 0.263 129 M C 2.449 178.657 176.300 -0.153 0.000 1.065 129 M CA 1.839 57.073 55.300 -0.111 0.000 1.122 129 M CB -0.657 31.903 32.600 -0.066 0.000 1.365 129 M HN 0.087 nan 8.290 nan 0.000 0.411 130 G N -0.938 107.708 108.800 -0.258 0.000 2.421 130 G HA2 -0.012 3.949 3.960 0.002 0.000 0.217 130 G HA3 -0.012 3.949 3.960 0.002 0.000 0.217 130 G C 1.535 176.280 174.900 -0.258 0.000 1.143 130 G CA 0.797 45.749 45.100 -0.247 0.000 0.784 130 G HN 0.649 nan 8.290 nan 0.000 0.541 131 A N 0.493 123.046 122.820 -0.445 0.000 1.877 131 A HA 0.018 4.339 4.320 0.002 0.000 0.216 131 A C 2.654 180.207 177.584 -0.050 0.000 1.186 131 A CA 2.113 53.961 52.037 -0.316 0.000 0.620 131 A CB -0.902 17.828 19.000 -0.450 0.000 0.822 131 A HN 0.835 nan 8.150 nan 0.000 0.443 132 V N -0.737 119.138 119.914 -0.064 0.000 2.515 132 V HA -0.025 4.096 4.120 0.002 0.000 0.250 132 V C 2.489 178.597 176.094 0.024 0.000 1.058 132 V CA 2.217 64.512 62.300 -0.007 0.000 1.064 132 V CB -0.784 31.027 31.823 -0.020 0.000 0.675 132 V HN 0.568 nan 8.190 nan 0.000 0.461 133 A N -0.470 122.365 122.820 0.026 0.000 1.930 133 A HA -0.103 4.218 4.320 0.002 0.000 0.217 133 A C 2.082 179.736 177.584 0.117 0.000 1.175 133 A CA 1.831 53.901 52.037 0.055 0.000 0.627 133 A CB -0.877 18.148 19.000 0.042 0.000 0.815 133 A HN 0.725 nan 8.150 nan 0.000 0.443 134 F N 0.746 120.685 119.950 -0.018 0.000 2.134 134 F HA -0.118 4.410 4.527 0.002 0.000 0.299 134 F C 1.900 177.733 175.800 0.054 0.000 1.097 134 F CA 1.428 59.442 58.000 0.024 0.000 1.264 134 F CB -0.313 38.687 39.000 0.000 0.000 1.001 134 F HN 0.173 nan 8.300 nan 0.000 0.479 135 I N 0.157 120.715 120.570 -0.021 0.000 2.264 135 I HA -0.267 3.904 4.170 0.002 0.000 0.248 135 I C 2.722 178.807 176.117 -0.053 0.000 1.111 135 I CA 1.411 62.655 61.300 -0.093 0.000 1.382 135 I CB -1.285 36.725 38.000 0.017 0.000 1.060 135 I HN 0.311 nan 8.210 nan 0.000 0.418 136 G N 1.050 109.855 108.800 0.008 0.000 2.433 136 G HA2 -0.283 3.678 3.960 0.002 0.000 0.216 136 G HA3 -0.283 3.678 3.960 0.002 0.000 0.216 136 G C 1.626 176.596 174.900 0.116 0.000 1.186 136 G CA 0.758 45.908 45.100 0.083 0.000 0.779 136 G HN 0.276 nan 8.290 nan 0.000 0.543 137 L N 0.835 122.070 121.223 0.020 0.000 2.043 137 L HA -0.088 4.253 4.340 0.002 0.000 0.212 137 L C 2.893 179.719 176.870 -0.072 0.000 1.075 137 L CA 1.595 56.432 54.840 -0.003 0.000 0.752 137 L CB -0.530 41.531 42.059 0.003 0.000 0.891 137 L HN 0.091 nan 8.230 nan 0.000 0.432 138 V N -1.078 118.691 119.914 -0.241 0.000 2.427 138 V HA -0.308 3.813 4.120 0.002 0.000 0.248 138 V C 2.242 178.281 176.094 -0.091 0.000 1.051 138 V CA 1.847 63.992 62.300 -0.258 0.000 1.048 138 V CB -0.981 30.597 31.823 -0.408 0.000 0.666 138 V HN 0.676 nan 8.190 nan 0.000 0.456 139 Y N 0.076 120.323 120.300 -0.088 0.000 2.097 139 Y HA -0.322 4.229 4.550 0.002 0.000 0.282 139 Y C 2.382 178.276 175.900 -0.011 0.000 1.152 139 Y CA 1.919 59.995 58.100 -0.040 0.000 1.136 139 Y CB -0.673 37.780 38.460 -0.011 0.000 0.975 139 Y HN 0.307 nan 8.280 nan 0.000 0.498 140 Y N 0.097 120.236 120.300 -0.269 0.000 2.333 140 Y HA -0.216 4.335 4.550 0.002 0.000 0.290 140 Y C 2.216 177.964 175.900 -0.253 0.000 1.144 140 Y CA 1.599 59.511 58.100 -0.313 0.000 1.228 140 Y CB -0.207 38.204 38.460 -0.081 0.000 0.985 140 Y HN 0.188 nan 8.280 nan 0.000 0.542 141 L N -1.754 119.443 121.223 -0.042 0.000 1.988 141 L HA -0.189 4.152 4.340 0.002 0.000 0.207 141 L C 2.357 179.193 176.870 -0.058 0.000 1.071 141 L CA 1.319 56.144 54.840 -0.025 0.000 0.744 141 L CB -0.833 41.167 42.059 -0.098 0.000 0.893 141 L HN 0.049 nan 8.230 nan 0.000 0.433 142 V N -0.442 119.389 119.914 -0.137 0.000 3.041 142 V HA 0.022 4.143 4.120 0.002 0.000 0.260 142 V C 1.602 177.579 176.094 -0.194 0.000 1.105 142 V CA 1.297 63.523 62.300 -0.124 0.000 1.125 142 V CB -0.075 31.684 31.823 -0.106 0.000 0.730 142 V HN 0.459 nan 8.190 nan 0.000 0.479 143 G N 0.174 108.744 108.800 -0.383 0.000 3.226 143 G HA2 0.176 4.137 3.960 0.002 0.000 0.190 143 G HA3 0.176 4.137 3.960 0.002 0.000 0.190 143 G C -0.723 173.900 174.900 -0.462 0.000 1.988 143 G CA 0.715 45.504 45.100 -0.518 0.000 0.859 143 G HN 0.352 nan 8.290 nan 0.000 0.631 144 P HA -0.149 nan 4.420 nan 0.000 0.216 144 P C 2.017 179.057 177.300 -0.434 0.000 1.150 144 P CA 1.558 64.313 63.100 -0.574 0.000 0.843 144 P CB -0.071 31.088 31.700 -0.902 0.000 0.787 145 M N -1.229 118.136 119.600 -0.392 0.000 2.229 145 M HA -0.084 4.397 4.480 0.002 0.000 0.264 145 M C 2.022 178.137 176.300 -0.308 0.000 1.063 145 M CA 1.759 56.912 55.300 -0.246 0.000 1.114 145 M CB -0.885 31.691 32.600 -0.039 0.000 1.387 145 M HN -0.014 nan 8.290 nan 0.000 0.420 146 T N -0.461 113.996 114.554 -0.161 0.000 2.732 146 T HA -0.140 4.211 4.350 0.002 0.000 0.261 146 T C 1.617 176.227 174.700 -0.150 0.000 1.040 146 T CA 1.381 63.444 62.100 -0.063 0.000 1.145 146 T CB -0.219 68.665 68.868 0.026 0.000 0.866 146 T HN 0.282 nan 8.240 nan 0.000 0.427 147 E N 1.293 121.397 120.200 -0.161 0.000 2.160 147 E HA -0.097 4.254 4.350 0.002 0.000 0.195 147 E C 2.281 178.784 176.600 -0.161 0.000 0.991 147 E CA 1.094 57.409 56.400 -0.142 0.000 0.810 147 E CB -0.479 29.137 29.700 -0.141 0.000 0.742 147 E HN 0.350 nan 8.360 nan 0.000 0.466 148 S N -1.249 114.324 115.700 -0.212 0.000 2.406 148 S HA 0.018 4.489 4.470 0.002 0.000 0.228 148 S C 1.844 176.298 174.600 -0.244 0.000 1.020 148 S CA 0.987 59.057 58.200 -0.217 0.000 0.965 148 S CB -0.240 62.814 63.200 -0.243 0.000 0.798 148 S HN 0.408 nan 8.310 nan 0.000 0.488 149 A N 0.918 123.543 122.820 -0.324 0.000 2.123 149 A HA 0.142 4.463 4.320 0.002 0.000 0.214 149 A C 2.030 179.510 177.584 -0.173 0.000 1.152 149 A CA 1.096 52.931 52.037 -0.336 0.000 0.728 149 A CB -0.629 17.993 19.000 -0.630 0.000 0.814 149 A HN 0.691 nan 8.150 nan 0.000 0.464 150 S N -1.121 114.499 115.700 -0.133 0.000 2.660 150 S HA -0.012 4.459 4.470 0.002 0.000 0.228 150 S C 1.094 175.649 174.600 -0.074 0.000 0.966 150 S CA 0.875 59.027 58.200 -0.080 0.000 0.940 150 S CB -0.087 63.072 63.200 -0.068 0.000 0.773 150 S HN 0.462 nan 8.310 nan 0.000 0.535 151 Q N 0.484 120.230 119.800 -0.090 0.000 2.219 151 Q HA 0.356 4.697 4.340 0.002 0.000 0.209 151 Q C 0.221 176.181 176.000 -0.067 0.000 0.854 151 Q CA -0.057 55.702 55.803 -0.073 0.000 0.960 151 Q CB 0.543 29.234 28.738 -0.078 0.000 1.116 151 Q HN 0.380 nan 8.270 nan 0.000 0.500 152 R N -0.243 120.215 120.500 -0.071 0.000 2.705 152 R HA 0.481 4.822 4.340 0.002 0.000 0.246 152 R C 0.302 176.576 176.300 -0.044 0.000 1.142 152 R CA -0.479 55.585 56.100 -0.060 0.000 1.114 152 R CB -0.041 30.217 30.300 -0.071 0.000 1.256 152 R HN 0.176 nan 8.270 nan 0.000 0.536 153 S N -0.619 115.058 115.700 -0.038 0.000 2.566 153 S HA -0.080 4.391 4.470 0.002 0.000 0.280 153 S C 1.276 175.859 174.600 -0.028 0.000 1.343 153 S CA 0.058 58.240 58.200 -0.030 0.000 1.036 153 S CB 0.883 64.066 63.200 -0.029 0.000 0.866 153 S HN 0.588 nan 8.310 nan 0.000 0.526 154 S N 2.436 118.123 115.700 -0.022 0.000 2.440 154 S HA -0.061 4.410 4.470 0.002 0.000 0.240 154 S C 1.836 176.425 174.600 -0.018 0.000 1.014 154 S CA 1.518 59.707 58.200 -0.018 0.000 0.980 154 S CB -1.295 61.896 63.200 -0.015 0.000 0.775 154 S HN 0.950 nan 8.310 nan 0.000 0.499 155 G N 1.707 110.493 108.800 -0.022 0.000 2.404 155 G HA2 -0.073 3.888 3.960 0.002 0.000 0.214 155 G HA3 -0.073 3.888 3.960 0.002 0.000 0.214 155 G C 1.328 176.210 174.900 -0.030 0.000 1.189 155 G CA 0.854 45.938 45.100 -0.026 0.000 0.789 155 G HN 0.506 nan 8.290 nan 0.000 0.533 156 I N 1.385 121.933 120.570 -0.037 0.000 2.226 156 I HA -0.100 4.071 4.170 0.002 0.000 0.245 156 I C 2.479 178.598 176.117 0.004 0.000 1.100 156 I CA 1.225 62.504 61.300 -0.037 0.000 1.374 156 I CB -1.040 36.928 38.000 -0.054 0.000 1.057 156 I HN 0.242 nan 8.210 nan 0.000 0.413 157 K N 1.425 121.823 120.400 -0.003 0.000 2.103 157 K HA -0.207 4.115 4.320 0.002 0.000 0.207 157 K C 2.261 178.892 176.600 0.052 0.000 1.048 157 K CA 2.192 58.491 56.287 0.020 0.000 0.930 157 K CB 0.067 32.564 32.500 -0.005 0.000 0.716 157 K HN 0.435 nan 8.250 nan 0.000 0.444 158 S N 0.441 116.152 115.700 0.019 0.000 2.425 158 S HA -0.099 4.372 4.470 0.002 0.000 0.225 158 S C 1.944 176.541 174.600 -0.004 0.000 1.024 158 S CA 0.498 58.702 58.200 0.006 0.000 0.951 158 S CB -0.238 62.957 63.200 -0.009 0.000 0.796 158 S HN 0.309 nan 8.310 nan 0.000 0.498 159 L N 0.885 122.107 121.223 -0.002 0.000 2.027 159 L HA 0.074 4.415 4.340 0.002 0.000 0.206 159 L C 2.265 179.126 176.870 -0.016 0.000 1.074 159 L CA 1.782 56.604 54.840 -0.030 0.000 0.745 159 L CB -1.372 40.663 42.059 -0.040 0.000 0.898 159 L HN 0.392 nan 8.230 nan 0.000 0.433 160 Y N -0.674 119.592 120.300 -0.056 0.000 2.128 160 Y HA -0.258 4.293 4.550 0.002 0.000 0.284 160 Y C 2.588 178.461 175.900 -0.044 0.000 1.154 160 Y CA 2.227 60.306 58.100 -0.036 0.000 1.149 160 Y CB -0.702 37.735 38.460 -0.037 0.000 0.976 160 Y HN 0.072 nan 8.280 nan 0.000 0.505 161 V N 0.839 120.697 119.914 -0.093 0.000 2.407 161 V HA -0.279 3.842 4.120 0.002 0.000 0.248 161 V C 2.267 178.250 176.094 -0.185 0.000 1.055 161 V CA 2.333 64.536 62.300 -0.162 0.000 1.049 161 V CB -0.377 31.431 31.823 -0.025 0.000 0.662 161 V HN 0.488 nan 8.190 nan 0.000 0.455 162 R N -0.467 119.949 120.500 -0.140 0.000 2.075 162 R HA 0.006 4.347 4.340 0.002 0.000 0.232 162 R C 2.274 178.477 176.300 -0.162 0.000 1.126 162 R CA 1.708 57.735 56.100 -0.122 0.000 0.963 162 R CB -0.403 29.840 30.300 -0.096 0.000 0.858 162 R HN 0.433 nan 8.270 nan 0.000 0.435 163 L N 0.840 121.926 121.223 -0.229 0.000 2.141 163 L HA -0.122 4.219 4.340 0.002 0.000 0.209 163 L C 2.625 179.377 176.870 -0.197 0.000 1.094 163 L CA 1.310 56.005 54.840 -0.242 0.000 0.763 163 L CB -0.358 41.491 42.059 -0.350 0.000 0.908 163 L HN 0.247 nan 8.230 nan 0.000 0.437 164 R N -0.533 119.737 120.500 -0.383 0.000 2.153 164 R HA -0.055 4.286 4.340 0.002 0.000 0.218 164 R C 1.835 177.992 176.300 -0.238 0.000 1.072 164 R CA 1.087 56.947 56.100 -0.401 0.000 0.990 164 R CB -0.397 29.499 30.300 -0.673 0.000 0.889 164 R HN 0.275 nan 8.270 nan 0.000 0.452 165 N N 1.153 119.747 118.700 -0.178 0.000 2.135 165 N HA -0.126 4.615 4.740 0.002 0.000 0.186 165 N C 1.761 177.247 175.510 -0.039 0.000 1.027 165 N CA 1.202 54.196 53.050 -0.093 0.000 0.849 165 N CB -0.256 38.190 38.487 -0.069 0.000 1.002 165 N HN 0.173 nan 8.380 nan 0.000 0.425 166 L N 1.610 122.818 121.223 -0.026 0.000 2.013 166 L HA -0.166 4.175 4.340 0.002 0.000 0.212 166 L C 2.045 178.968 176.870 0.088 0.000 1.073 166 L CA 1.810 56.680 54.840 0.051 0.000 0.753 166 L CB -1.190 40.908 42.059 0.064 0.000 0.890 166 L HN 0.089 nan 8.230 nan 0.000 0.432 167 T N -0.954 113.600 114.554 -0.001 0.000 2.614 167 T HA -0.175 4.176 4.350 0.002 0.000 0.263 167 T C 1.935 176.506 174.700 -0.215 0.000 1.055 167 T CA 1.914 63.903 62.100 -0.184 0.000 1.162 167 T CB -0.555 68.038 68.868 -0.457 0.000 0.863 167 T HN 0.211 nan 8.240 nan 0.000 0.414 168 V N 1.148 120.950 119.914 -0.187 0.000 2.282 168 V HA -0.160 3.961 4.120 0.002 0.000 0.249 168 V C 2.580 178.754 176.094 0.134 0.000 1.057 168 V CA 1.696 63.961 62.300 -0.057 0.000 1.032 168 V CB -0.847 30.921 31.823 -0.092 0.000 0.645 168 V HN 0.337 nan 8.190 nan 0.000 0.447 169 V N -0.590 119.392 119.914 0.113 0.000 2.307 169 V HA -0.201 3.920 4.120 0.002 0.000 0.245 169 V C 2.141 178.384 176.094 0.248 0.000 1.045 169 V CA 2.107 64.501 62.300 0.158 0.000 1.024 169 V CB -0.119 31.767 31.823 0.104 0.000 0.651 169 V HN 0.477 nan 8.190 nan 0.000 0.449 170 L N -1.772 119.635 121.223 0.307 0.000 2.072 170 L HA -0.107 4.234 4.340 0.002 0.000 0.205 170 L C 2.499 179.715 176.870 0.577 0.000 1.079 170 L CA 1.705 56.785 54.840 0.400 0.000 0.752 170 L CB -0.740 41.569 42.059 0.415 0.000 0.906 170 L HN 0.417 nan 8.230 nan 0.000 0.436 171 W N 0.395 121.858 121.300 0.272 0.000 2.342 171 W HA -0.141 4.520 4.660 0.002 0.000 0.297 171 W C 2.699 179.374 176.519 0.261 0.000 1.213 171 W CA 1.040 58.514 57.345 0.215 0.000 1.251 171 W CB -0.884 28.679 29.460 0.172 0.000 1.136 171 W HN 0.108 nan 8.180 nan 0.000 0.526 172 A N -0.288 122.912 122.820 0.634 0.000 2.125 172 A HA -0.123 4.198 4.320 0.002 0.000 0.219 172 A C 1.905 179.792 177.584 0.504 0.000 1.156 172 A CA 1.376 53.763 52.037 0.584 0.000 0.671 172 A CB -0.820 18.509 19.000 0.547 0.000 0.794 172 A HN 0.318 nan 8.150 nan 0.000 0.459 173 I N -2.341 118.476 120.570 0.412 0.000 2.500 173 I HA -0.183 3.988 4.170 0.002 0.000 0.252 173 I C 2.144 178.473 176.117 0.353 0.000 1.142 173 I CA 0.786 62.285 61.300 0.331 0.000 1.451 173 I CB -0.386 37.713 38.000 0.165 0.000 1.093 173 I HN 0.339 nan 8.210 nan 0.000 0.430 174 Y N 1.595 121.973 120.300 0.129 0.000 2.114 174 Y HA -0.204 4.347 4.550 0.002 0.000 0.282 174 Y C -0.096 175.904 175.900 0.167 0.000 1.165 174 Y CA 1.940 60.076 58.100 0.060 0.000 1.148 174 Y CB -2.270 36.051 38.460 -0.232 0.000 0.972 174 Y HN 0.214 nan 8.280 nan 0.000 0.504 175 P HA -0.216 nan 4.420 nan 0.000 0.215 175 P C 1.363 178.829 177.300 0.277 0.000 1.153 175 P CA 1.775 65.012 63.100 0.228 0.000 0.853 175 P CB -0.329 31.355 31.700 -0.028 0.000 0.788 176 F N -0.234 119.874 119.950 0.264 0.000 2.134 176 F HA -0.114 4.414 4.527 0.002 0.000 0.299 176 F C 2.680 178.601 175.800 0.203 0.000 1.097 176 F CA 1.068 59.197 58.000 0.215 0.000 1.264 176 F CB -1.270 37.824 39.000 0.157 0.000 1.001 176 F HN -0.217 nan 8.300 nan 0.000 0.479 177 I N -1.654 119.139 120.570 0.372 0.000 2.226 177 I HA -0.331 3.840 4.170 0.002 0.000 0.245 177 I C 2.364 178.656 176.117 0.292 0.000 1.100 177 I CA 1.490 62.944 61.300 0.257 0.000 1.374 177 I CB -0.490 37.615 38.000 0.175 0.000 1.057 177 I HN 0.312 nan 8.210 nan 0.000 0.413 178 W N 1.050 122.455 121.300 0.173 0.000 2.335 178 W HA -0.270 4.391 4.660 0.002 0.000 0.311 178 W C 2.316 178.849 176.519 0.025 0.000 1.213 178 W CA 1.077 58.517 57.345 0.160 0.000 1.274 178 W CB -0.112 29.509 29.460 0.269 0.000 1.148 178 W HN 0.011 nan 8.180 nan 0.000 0.498 179 L N 0.079 121.562 121.223 0.433 0.000 2.083 179 L HA -0.175 4.166 4.340 0.002 0.000 0.209 179 L C 2.042 178.973 176.870 0.103 0.000 1.083 179 L CA 1.711 56.670 54.840 0.198 0.000 0.752 179 L CB -1.204 40.865 42.059 0.017 0.000 0.899 179 L HN 0.043 nan 8.230 nan 0.000 0.433 180 L N -1.705 119.588 121.223 0.116 0.000 2.416 180 L HA 0.263 4.604 4.340 0.002 0.000 0.216 180 L C 1.573 178.454 176.870 0.019 0.000 1.098 180 L CA 0.544 55.428 54.840 0.074 0.000 0.840 180 L CB -1.431 40.691 42.059 0.105 0.000 0.981 180 L HN 0.165 nan 8.230 nan 0.000 0.462 181 G N -0.118 108.682 108.800 0.000 0.000 2.611 181 G HA2 0.192 4.153 3.960 0.002 0.000 0.273 181 G HA3 0.192 4.153 3.960 0.002 0.000 0.273 181 G C -1.528 173.289 174.900 -0.137 0.000 1.305 181 G CA -0.428 44.642 45.100 -0.051 0.000 1.010 181 G HN 0.086 nan 8.290 nan 0.000 0.509 182 P HA -0.077 nan 4.420 nan 0.000 0.218 182 P C -1.383 175.732 177.300 -0.308 0.000 1.146 182 P CA 1.302 64.294 63.100 -0.179 0.000 0.813 182 P CB -0.635 30.980 31.700 -0.143 0.000 0.778 183 P HA -0.098 nan 4.420 nan 0.000 0.219 183 P C 1.372 178.160 177.300 -0.853 0.000 1.146 183 P CA 2.000 64.583 63.100 -0.862 0.000 0.808 183 P CB -0.434 30.285 31.700 -1.636 0.000 0.779 184 G N -1.637 106.827 108.800 -0.561 0.000 2.667 184 G HA2 0.069 4.030 3.960 0.002 0.000 0.209 184 G HA3 0.069 4.030 3.960 0.002 0.000 0.209 184 G C 0.934 175.838 174.900 0.006 0.000 1.963 184 G CA -0.065 44.921 45.100 -0.191 0.000 0.728 184 G HN -0.099 nan 8.290 nan 0.000 0.807 185 V N 2.126 122.067 119.914 0.045 0.000 3.305 185 V HA 0.223 4.344 4.120 0.002 0.000 0.269 185 V C 2.178 178.268 176.094 -0.006 0.000 1.157 185 V CA 1.230 63.551 62.300 0.035 0.000 1.157 185 V CB -0.610 31.235 31.823 0.036 0.000 0.772 185 V HN 1.285 nan 8.190 nan 0.000 0.498 186 A N 0.025 122.819 122.820 -0.044 0.000 2.715 186 A HA -0.256 4.065 4.320 0.002 0.000 0.301 186 A C 1.228 178.800 177.584 -0.020 0.000 1.515 186 A CA 1.283 53.291 52.037 -0.048 0.000 0.816 186 A CB -1.589 17.378 19.000 -0.054 0.000 1.004 186 A HN 0.548 nan 8.150 nan 0.000 0.483 187 L N -1.656 119.564 121.223 -0.005 0.000 2.599 187 L HA 0.507 4.848 4.340 0.002 0.000 0.230 187 L C 0.353 177.226 176.870 0.006 0.000 1.141 187 L CA 0.883 55.727 54.840 0.006 0.000 0.877 187 L CB 0.003 42.073 42.059 0.019 0.000 1.009 187 L HN 0.527 nan 8.230 nan 0.000 0.447 188 L N -0.460 120.763 121.223 0.000 0.000 2.365 188 L HA 0.456 4.797 4.340 0.002 0.000 0.273 188 L C 0.245 177.110 176.870 -0.009 0.000 1.000 188 L CA -0.274 54.566 54.840 0.001 0.000 0.819 188 L CB 1.762 43.828 42.059 0.012 0.000 1.284 188 L HN 0.190 nan 8.230 nan 0.000 0.418 189 T N 1.314 115.863 114.554 -0.008 0.000 2.898 189 T HA 0.284 4.635 4.350 0.002 0.000 0.301 189 T C -2.005 172.689 174.700 -0.009 0.000 1.049 189 T CA -1.252 60.842 62.100 -0.010 0.000 1.095 189 T CB 0.776 69.638 68.868 -0.009 0.000 0.976 189 T HN 0.461 nan 8.240 nan 0.000 0.539 190 P HA -0.101 nan 4.420 nan 0.000 0.216 190 P C 1.702 178.993 177.300 -0.014 0.000 1.153 190 P CA 1.223 64.336 63.100 0.021 0.000 0.858 190 P CB -0.210 31.518 31.700 0.047 0.000 0.789 191 T N -0.614 113.918 114.554 -0.037 0.000 2.708 191 T HA -0.144 4.207 4.350 0.002 0.000 0.266 191 T C 1.815 176.470 174.700 -0.075 0.000 1.037 191 T CA 1.441 63.493 62.100 -0.081 0.000 1.146 191 T CB -1.158 67.674 68.868 -0.061 0.000 0.865 191 T HN -0.056 nan 8.240 nan 0.000 0.435 192 V N 1.591 121.479 119.914 -0.044 0.000 2.343 192 V HA -0.196 3.925 4.120 0.002 0.000 0.247 192 V C 2.187 178.264 176.094 -0.029 0.000 1.051 192 V CA 2.661 64.940 62.300 -0.036 0.000 1.036 192 V CB -0.620 31.189 31.823 -0.023 0.000 0.654 192 V HN 0.523 nan 8.190 nan 0.000 0.451 193 D N -0.694 119.696 120.400 -0.016 0.000 2.116 193 D HA -0.179 4.462 4.640 0.002 0.000 0.193 193 D C 2.005 178.307 176.300 0.003 0.000 0.998 193 D CA 2.098 56.102 54.000 0.007 0.000 0.836 193 D CB -0.143 40.670 40.800 0.022 0.000 0.951 193 D HN 0.360 nan 8.370 nan 0.000 0.449 194 V N 0.407 120.294 119.914 -0.046 0.000 2.453 194 V HA -0.130 3.991 4.120 0.002 0.000 0.247 194 V C 2.484 178.534 176.094 -0.074 0.000 1.048 194 V CA 1.558 63.798 62.300 -0.099 0.000 1.049 194 V CB -0.730 30.900 31.823 -0.323 0.000 0.672 194 V HN 0.367 nan 8.190 nan 0.000 0.457 195 A N -0.081 122.690 122.820 -0.082 0.000 1.877 195 A HA -0.161 4.160 4.320 0.002 0.000 0.216 195 A C 2.213 179.804 177.584 0.011 0.000 1.186 195 A CA 1.767 53.775 52.037 -0.050 0.000 0.620 195 A CB -0.530 18.436 19.000 -0.055 0.000 0.822 195 A HN 0.486 nan 8.150 nan 0.000 0.443 196 L N -0.404 120.821 121.223 0.004 0.000 2.017 196 L HA -0.186 4.155 4.340 0.002 0.000 0.208 196 L C 2.461 179.359 176.870 0.047 0.000 1.073 196 L CA 0.899 55.751 54.840 0.021 0.000 0.745 196 L CB -0.550 41.503 42.059 -0.010 0.000 0.894 196 L HN 0.313 nan 8.230 nan 0.000 0.432 197 I N -0.561 120.034 120.570 0.042 0.000 2.226 197 I HA -0.224 3.947 4.170 0.002 0.000 0.245 197 I C 2.623 178.843 176.117 0.171 0.000 1.100 197 I CA 1.247 62.596 61.300 0.083 0.000 1.374 197 I CB -0.956 37.161 38.000 0.195 0.000 1.057 197 I HN 0.049 nan 8.210 nan 0.000 0.413 198 V N 0.549 120.558 119.914 0.158 0.000 2.287 198 V HA -0.345 3.776 4.120 0.002 0.000 0.248 198 V C 2.440 178.576 176.094 0.070 0.000 1.053 198 V CA 2.145 64.506 62.300 0.102 0.000 1.027 198 V CB -0.954 30.856 31.823 -0.022 0.000 0.646 198 V HN 0.381 nan 8.190 nan 0.000 0.447 199 Y N 0.334 120.633 120.300 -0.001 0.000 2.097 199 Y HA -0.251 4.300 4.550 0.002 0.000 0.282 199 Y C 2.251 178.177 175.900 0.043 0.000 1.152 199 Y CA 1.877 59.981 58.100 0.008 0.000 1.136 199 Y CB -0.291 38.164 38.460 -0.008 0.000 0.975 199 Y HN 0.140 nan 8.280 nan 0.000 0.498 200 L N -0.095 121.176 121.223 0.080 0.000 2.012 200 L HA -0.259 4.083 4.340 0.002 0.000 0.210 200 L C 2.213 179.145 176.870 0.102 0.000 1.073 200 L CA 1.622 56.483 54.840 0.035 0.000 0.748 200 L CB -0.693 41.267 42.059 -0.166 0.000 0.891 200 L HN 0.214 nan 8.230 nan 0.000 0.431 201 D N -0.206 120.303 120.400 0.182 0.000 2.123 201 D HA -0.174 4.467 4.640 0.002 0.000 0.196 201 D C 2.159 178.532 176.300 0.121 0.000 0.992 201 D CA 1.144 55.283 54.000 0.233 0.000 0.833 201 D CB -0.080 40.949 40.800 0.381 0.000 0.954 201 D HN 0.064 nan 8.370 nan 0.000 0.455 202 L N 0.283 121.520 121.223 0.023 0.000 2.005 202 L HA -0.120 4.221 4.340 0.002 0.000 0.207 202 L C 2.555 179.423 176.870 -0.003 0.000 1.072 202 L CA 1.011 55.845 54.840 -0.010 0.000 0.744 202 L CB -0.965 41.040 42.059 -0.090 0.000 0.895 202 L HN -0.055 nan 8.230 nan 0.000 0.433 203 V N -0.400 119.433 119.914 -0.136 0.000 2.261 203 V HA -0.293 3.828 4.120 0.002 0.000 0.246 203 V C 2.504 178.667 176.094 0.114 0.000 1.047 203 V CA 2.139 64.403 62.300 -0.060 0.000 1.015 203 V CB -1.207 30.495 31.823 -0.202 0.000 0.642 203 V HN 0.700 nan 8.190 nan 0.000 0.446 204 T N -2.812 111.827 114.554 0.141 0.000 3.098 204 T HA -0.109 4.242 4.350 0.002 0.000 0.266 204 T C 1.459 176.245 174.700 0.143 0.000 1.145 204 T CA 1.343 63.578 62.100 0.225 0.000 1.092 204 T CB -0.042 68.983 68.868 0.262 0.000 0.908 204 T HN 0.511 nan 8.240 nan 0.000 0.526 205 K N -0.126 120.358 120.400 0.140 0.000 2.378 205 K HA 0.328 4.649 4.320 0.002 0.000 0.222 205 K C 2.113 178.863 176.600 0.249 0.000 1.178 205 K CA 0.375 56.731 56.287 0.115 0.000 0.827 205 K CB 0.155 32.722 32.500 0.112 0.000 1.412 205 K HN 0.036 nan 8.250 nan 0.000 0.443 206 V N 1.252 121.338 119.914 0.287 0.000 2.488 206 V HA -0.086 4.035 4.120 0.002 0.000 0.246 206 V C 2.195 178.580 176.094 0.486 0.000 1.046 206 V CA 2.168 64.723 62.300 0.425 0.000 1.053 206 V CB -0.625 31.394 31.823 0.328 0.000 0.679 206 V HN 0.554 nan 8.190 nan 0.000 0.458 207 G N -0.564 108.440 108.800 0.340 0.000 2.418 207 G HA2 -0.307 3.654 3.960 0.002 0.000 0.217 207 G HA3 -0.307 3.654 3.960 0.002 0.000 0.217 207 G C 1.558 176.629 174.900 0.284 0.000 1.158 207 G CA 0.949 46.230 45.100 0.302 0.000 0.771 207 G HN 0.470 nan 8.290 nan 0.000 0.545 208 F N 2.306 122.302 119.950 0.077 0.000 2.095 208 F HA -0.004 4.524 4.527 0.002 0.000 0.298 208 F C 2.602 178.311 175.800 -0.151 0.000 1.104 208 F CA 1.898 59.869 58.000 -0.049 0.000 1.232 208 F CB -0.461 38.486 39.000 -0.088 0.000 0.987 208 F HN 0.117 nan 8.300 nan 0.000 0.475 209 G N -0.708 108.141 108.800 0.083 0.000 2.422 209 G HA2 -0.270 3.691 3.960 0.002 0.000 0.218 209 G HA3 -0.270 3.691 3.960 0.002 0.000 0.218 209 G C 1.573 176.386 174.900 -0.145 0.000 1.146 209 G CA 0.836 45.685 45.100 -0.419 0.000 0.769 209 G HN 0.376 nan 8.290 nan 0.000 0.547 210 F N 0.797 120.912 119.950 0.275 0.000 2.146 210 F HA 0.116 4.644 4.527 0.002 0.000 0.298 210 F C 2.619 178.460 175.800 0.069 0.000 1.096 210 F CA 0.545 58.688 58.000 0.239 0.000 1.275 210 F CB -0.284 38.836 39.000 0.200 0.000 1.008 210 F HN 0.046 nan 8.300 nan 0.000 0.480 211 I N -0.360 120.300 120.570 0.150 0.000 2.264 211 I HA -0.353 3.818 4.170 0.002 0.000 0.248 211 I C 2.567 178.642 176.117 -0.070 0.000 1.111 211 I CA 1.280 62.583 61.300 0.005 0.000 1.382 211 I CB -0.698 37.241 38.000 -0.102 0.000 1.060 211 I HN 0.109 nan 8.210 nan 0.000 0.418 212 A N 0.794 123.509 122.820 -0.175 0.000 1.898 212 A HA -0.110 4.211 4.320 0.002 0.000 0.216 212 A C 2.273 179.827 177.584 -0.050 0.000 1.181 212 A CA 1.151 53.085 52.037 -0.171 0.000 0.620 212 A CB -0.720 18.117 19.000 -0.271 0.000 0.819 212 A HN 0.377 nan 8.150 nan 0.000 0.442 213 L N -0.466 120.780 121.223 0.037 0.000 2.131 213 L HA -0.196 4.145 4.340 0.002 0.000 0.210 213 L C 2.343 179.300 176.870 0.145 0.000 1.092 213 L CA 1.817 56.750 54.840 0.156 0.000 0.759 213 L CB -0.709 41.523 42.059 0.287 0.000 0.903 213 L HN 0.539 nan 8.230 nan 0.000 0.435 214 D N 0.385 120.861 120.400 0.128 0.000 2.117 214 D HA -0.191 4.450 4.640 0.002 0.000 0.197 214 D C 2.175 178.505 176.300 0.051 0.000 0.987 214 D CA 1.419 55.478 54.000 0.098 0.000 0.829 214 D CB 0.169 41.018 40.800 0.082 0.000 0.961 214 D HN 0.228 nan 8.370 nan 0.000 0.460 215 A N 0.573 123.401 122.820 0.013 0.000 1.930 215 A HA 0.074 4.395 4.320 0.002 0.000 0.217 215 A C 2.421 179.995 177.584 -0.016 0.000 1.175 215 A CA 1.868 53.895 52.037 -0.017 0.000 0.627 215 A CB -1.192 17.774 19.000 -0.057 0.000 0.815 215 A HN 0.357 nan 8.150 nan 0.000 0.443 216 A N -0.794 122.023 122.820 -0.006 0.000 2.104 216 A HA 0.204 4.525 4.320 0.002 0.000 0.223 216 A C 1.366 178.973 177.584 0.038 0.000 1.164 216 A CA 1.989 54.034 52.037 0.013 0.000 0.659 216 A CB -0.738 18.324 19.000 0.102 0.000 0.808 216 A HN 1.333 nan 8.150 nan 0.000 0.465 217 A N 0.000 122.846 122.820 0.043 0.000 2.254 217 A HA 0.000 4.321 4.320 0.002 0.000 0.244 217 A CA 0.000 52.062 52.037 0.042 0.000 0.836 217 A CB 0.000 19.037 19.000 0.061 0.000 0.831 217 A HN 0.000 nan 8.150 nan 0.000 0.486