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 3har_1_A DATA FIRST_RESID 6 DATA SEQUENCE GRPEWIWLAL GTALMGLGTL YFLVKGMGVS DPDAKKFYAI TTLVPAIAFT DATA SEQUENCE MYLSMLLGYG LTMVPFGGEQ NPIYWARYAD WLFTTPLLLL DLALLVDADQ DATA SEQUENCE GTILALVGAD GIMIGTGLVG ALTKVYSYRF VWWAISTAAM LYVLYVLFFG DATA SEQUENCE FTSKAESMRP EVASTFKVLR NVTVVLWSAY PVVWLIGSEG AGIVPLNIET DATA SEQUENCE LLFMVLDVSA KVGFGLILLR SRAIFG 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 6 G C 0.000 174.963 174.900 0.105 0.000 0.946 6 G CA 0.000 45.071 45.100 -0.049 0.000 0.502 7 R N 2.336 122.937 120.500 0.168 0.000 2.490 7 R HA 0.280 4.618 4.340 -0.003 0.000 0.280 7 R C -1.359 175.128 176.300 0.312 0.000 1.077 7 R CA -1.505 54.720 56.100 0.207 0.000 1.065 7 R CB 1.636 32.053 30.300 0.194 0.000 1.003 7 R HN 0.194 nan 8.270 nan 0.000 0.470 8 P HA -0.197 nan 4.420 nan 0.000 0.222 8 P C 0.676 177.984 177.300 0.013 0.000 1.147 8 P CA 1.225 64.396 63.100 0.118 0.000 0.790 8 P CB 0.170 31.922 31.700 0.087 0.000 0.780 9 E N 0.590 120.872 120.200 0.137 0.000 2.478 9 E HA -0.158 4.191 4.350 -0.003 0.000 0.198 9 E C 1.925 178.563 176.600 0.062 0.000 1.046 9 E CA 0.466 56.968 56.400 0.170 0.000 0.870 9 E CB -1.337 28.522 29.700 0.265 0.000 0.818 9 E HN 0.532 nan 8.360 nan 0.000 0.527 10 W N 1.255 122.558 121.300 0.006 0.000 2.350 10 W HA -0.195 4.469 4.660 0.006 0.000 0.289 10 W C 1.579 178.036 176.519 -0.104 0.000 1.215 10 W CA 0.606 57.934 57.345 -0.028 0.000 1.236 10 W CB -0.835 28.609 29.460 -0.028 0.000 1.130 10 W HN 0.055 nan 8.180 nan 0.000 0.541 11 I N 0.848 120.655 120.570 -1.273 0.000 2.286 11 I HA -0.177 3.992 4.170 -0.003 0.000 0.248 11 I C 2.109 177.751 176.117 -0.791 0.000 1.115 11 I CA 1.679 62.099 61.300 -1.467 0.000 1.392 11 I CB -0.650 36.301 38.000 -1.748 0.000 1.065 11 I HN 0.010 nan 8.210 nan 0.000 0.418 12 W N -0.238 120.943 121.300 -0.199 0.000 2.476 12 W HA 0.029 4.685 4.660 -0.007 0.000 0.281 12 W C 2.252 178.799 176.519 0.047 0.000 1.230 12 W CA 0.131 57.439 57.345 -0.061 0.000 1.287 12 W CB -0.425 29.019 29.460 -0.027 0.000 1.108 12 W HN 0.027 nan 8.180 nan 0.000 0.567 13 L N 0.289 121.664 121.223 0.252 0.000 2.093 13 L HA -0.153 4.185 4.340 -0.003 0.000 0.208 13 L C 2.691 179.709 176.870 0.246 0.000 1.085 13 L CA 1.218 56.236 54.840 0.296 0.000 0.755 13 L CB -1.157 41.002 42.059 0.167 0.000 0.904 13 L HN 0.014 nan 8.230 nan 0.000 0.435 14 A N 0.329 123.257 122.820 0.179 0.000 1.873 14 A HA -0.140 4.178 4.320 -0.003 0.000 0.215 14 A C 2.243 179.882 177.584 0.091 0.000 1.186 14 A CA 1.344 53.479 52.037 0.163 0.000 0.616 14 A CB -0.668 18.476 19.000 0.240 0.000 0.823 14 A HN 0.339 nan 8.150 nan 0.000 0.442 15 L N -0.701 120.552 121.223 0.051 0.000 2.093 15 L HA -0.092 4.247 4.340 -0.003 0.000 0.208 15 L C 2.831 179.710 176.870 0.015 0.000 1.085 15 L CA 0.960 55.831 54.840 0.052 0.000 0.755 15 L CB -0.840 41.280 42.059 0.101 0.000 0.904 15 L HN 0.497 nan 8.230 nan 0.000 0.435 16 G N -0.539 108.242 108.800 -0.032 0.000 2.446 16 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.217 16 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.217 16 G C 1.579 176.271 174.900 -0.346 0.000 1.168 16 G CA 1.341 46.209 45.100 -0.386 0.000 0.771 16 G HN 0.267 nan 8.290 nan 0.000 0.551 17 T N 1.679 116.184 114.554 -0.082 0.000 2.684 17 T HA -0.039 4.309 4.350 -0.003 0.000 0.267 17 T C 2.824 177.646 174.700 0.203 0.000 1.036 17 T CA 1.718 63.866 62.100 0.081 0.000 1.148 17 T CB -0.447 68.464 68.868 0.071 0.000 0.863 17 T HN 0.388 nan 8.240 nan 0.000 0.436 18 A N 1.128 124.019 122.820 0.119 0.000 1.883 18 A HA -0.013 4.305 4.320 -0.003 0.000 0.217 18 A C 2.320 179.931 177.584 0.046 0.000 1.186 18 A CA 1.336 53.434 52.037 0.101 0.000 0.624 18 A CB -0.856 18.182 19.000 0.063 0.000 0.822 18 A HN 0.483 nan 8.150 nan 0.000 0.444 19 L N -1.141 120.083 121.223 0.003 0.000 2.109 19 L HA -0.153 4.185 4.340 -0.003 0.000 0.207 19 L C 2.766 179.612 176.870 -0.039 0.000 1.086 19 L CA 0.831 55.654 54.840 -0.029 0.000 0.760 19 L CB -0.445 41.592 42.059 -0.037 0.000 0.910 19 L HN 0.326 nan 8.230 nan 0.000 0.437 20 M N -0.405 119.187 119.600 -0.014 0.000 2.175 20 M HA -0.053 4.425 4.480 -0.003 0.000 0.264 20 M C 2.390 178.686 176.300 -0.006 0.000 1.063 20 M CA 1.671 56.989 55.300 0.029 0.000 1.119 20 M CB -1.657 31.011 32.600 0.113 0.000 1.377 20 M HN 0.287 nan 8.290 nan 0.000 0.415 21 G N 0.394 109.206 108.800 0.020 0.000 2.421 21 G HA2 -0.149 3.809 3.960 -0.003 0.000 0.216 21 G HA3 -0.149 3.809 3.960 -0.003 0.000 0.216 21 G C 1.697 176.445 174.900 -0.254 0.000 1.171 21 G CA 0.454 45.338 45.100 -0.360 0.000 0.775 21 G HN 0.383 nan 8.290 nan 0.000 0.543 22 L N 0.799 121.941 121.223 -0.134 0.000 2.056 22 L HA 0.034 4.372 4.340 -0.003 0.000 0.207 22 L C 3.192 179.965 176.870 -0.162 0.000 1.078 22 L CA 0.982 55.752 54.840 -0.117 0.000 0.749 22 L CB -0.658 41.353 42.059 -0.080 0.000 0.901 22 L HN 0.325 nan 8.230 nan 0.000 0.433 23 G N -0.729 107.934 108.800 -0.228 0.000 2.446 23 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.217 23 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.217 23 G C 1.568 176.096 174.900 -0.620 0.000 1.168 23 G CA 1.349 46.161 45.100 -0.480 0.000 0.771 23 G HN 0.285 nan 8.290 nan 0.000 0.551 24 T N 0.990 115.355 114.554 -0.315 0.000 2.684 24 T HA -0.124 4.224 4.350 -0.003 0.000 0.267 24 T C 2.316 176.962 174.700 -0.090 0.000 1.036 24 T CA 1.210 63.217 62.100 -0.156 0.000 1.148 24 T CB -0.262 68.522 68.868 -0.141 0.000 0.863 24 T HN 0.145 nan 8.240 nan 0.000 0.436 25 L N -0.340 120.814 121.223 -0.115 0.000 2.017 25 L HA -0.111 4.227 4.340 -0.003 0.000 0.208 25 L C 2.344 179.240 176.870 0.042 0.000 1.073 25 L CA 1.551 56.364 54.840 -0.045 0.000 0.745 25 L CB -0.388 41.635 42.059 -0.060 0.000 0.894 25 L HN 0.265 nan 8.230 nan 0.000 0.432 26 Y N -0.694 119.552 120.300 -0.091 0.000 2.145 26 Y HA -0.283 4.267 4.550 -0.000 0.000 0.286 26 Y C 2.133 178.156 175.900 0.207 0.000 1.145 26 Y CA 1.579 59.684 58.100 0.008 0.000 1.148 26 Y CB -0.354 38.078 38.460 -0.047 0.000 0.981 26 Y HN 0.139 nan 8.280 nan 0.000 0.507 27 F N -0.594 119.384 119.950 0.048 0.000 2.171 27 F HA -0.161 4.363 4.527 -0.004 0.000 0.300 27 F C 2.229 178.052 175.800 0.038 0.000 1.090 27 F CA 0.884 58.921 58.000 0.061 0.000 1.293 27 F CB -1.483 37.617 39.000 0.167 0.000 1.013 27 F HN 0.201 nan 8.300 nan 0.000 0.486 28 L N -0.241 121.095 121.223 0.187 0.000 2.027 28 L HA -0.119 4.219 4.340 -0.003 0.000 0.206 28 L C 2.254 179.114 176.870 -0.017 0.000 1.074 28 L CA 1.368 56.255 54.840 0.079 0.000 0.745 28 L CB -0.871 41.217 42.059 0.048 0.000 0.898 28 L HN -0.067 nan 8.230 nan 0.000 0.433 29 V N 0.017 119.909 119.914 -0.038 0.000 2.287 29 V HA -0.281 3.838 4.120 -0.003 0.000 0.248 29 V C 2.733 178.735 176.094 -0.153 0.000 1.053 29 V CA 1.850 64.105 62.300 -0.076 0.000 1.027 29 V CB -0.799 30.999 31.823 -0.041 0.000 0.646 29 V HN 0.410 nan 8.190 nan 0.000 0.447 30 K N 0.587 120.847 120.400 -0.234 0.000 2.057 30 K HA -0.062 4.256 4.320 -0.003 0.000 0.206 30 K C 2.234 178.480 176.600 -0.589 0.000 1.050 30 K CA 1.540 57.640 56.287 -0.313 0.000 0.935 30 K CB -1.121 31.232 32.500 -0.245 0.000 0.715 30 K HN 0.538 nan 8.250 nan 0.000 0.439 31 G N 0.747 109.136 108.800 -0.685 0.000 2.422 31 G HA2 -0.193 3.766 3.960 -0.003 0.000 0.218 31 G HA3 -0.193 3.766 3.960 -0.003 0.000 0.218 31 G C 1.545 176.194 174.900 -0.418 0.000 1.140 31 G CA 0.352 44.884 45.100 -0.946 0.000 0.775 31 G HN 0.183 nan 8.290 nan 0.000 0.545 32 M N 0.882 120.343 119.600 -0.232 0.000 2.476 32 M HA 0.085 4.563 4.480 -0.003 0.000 0.262 32 M C 2.630 178.856 176.300 -0.124 0.000 1.079 32 M CA 0.926 56.148 55.300 -0.131 0.000 1.104 32 M CB 0.118 32.673 32.600 -0.075 0.000 1.409 32 M HN 0.293 nan 8.290 nan 0.000 0.467 33 G N -0.300 108.404 108.800 -0.161 0.000 2.551 33 G HA2 0.021 3.980 3.960 -0.003 0.000 0.216 33 G HA3 0.021 3.980 3.960 -0.003 0.000 0.216 33 G C 0.562 175.407 174.900 -0.091 0.000 1.137 33 G CA -0.091 44.944 45.100 -0.108 0.000 0.798 33 G HN 0.266 nan 8.290 nan 0.000 0.536 34 V N 1.570 121.393 119.914 -0.152 0.000 2.686 34 V HA 0.405 4.523 4.120 -0.003 0.000 0.295 34 V C 1.377 177.463 176.094 -0.012 0.000 1.055 34 V CA 0.683 62.950 62.300 -0.055 0.000 1.050 34 V CB 1.801 33.565 31.823 -0.098 0.000 0.984 34 V HN 0.335 nan 8.190 nan 0.000 0.482 35 S N 2.455 118.188 115.700 0.055 0.000 2.524 35 S HA 0.119 4.588 4.470 -0.003 0.000 0.222 35 S C 0.576 175.218 174.600 0.071 0.000 1.040 35 S CA 0.156 58.384 58.200 0.046 0.000 0.915 35 S CB -0.204 63.019 63.200 0.038 0.000 0.831 35 S HN 0.844 nan 8.310 nan 0.000 0.492 36 D N 4.051 124.531 120.400 0.134 0.000 2.502 36 D HA 0.172 4.810 4.640 -0.003 0.000 0.249 36 D C -1.526 174.810 176.300 0.060 0.000 1.188 36 D CA -1.231 52.853 54.000 0.140 0.000 0.890 36 D CB 0.989 41.962 40.800 0.288 0.000 1.140 36 D HN 0.046 nan 8.370 nan 0.000 0.505 37 P HA -0.152 nan 4.420 nan 0.000 0.215 37 P C 0.720 178.024 177.300 0.006 0.000 1.157 37 P CA 0.922 64.035 63.100 0.020 0.000 0.874 37 P CB 0.210 31.921 31.700 0.019 0.000 0.790 38 D N -0.774 119.638 120.400 0.020 0.000 2.097 38 D HA -0.128 4.510 4.640 -0.003 0.000 0.195 38 D C 2.053 178.388 176.300 0.058 0.000 0.989 38 D CA 1.693 55.709 54.000 0.026 0.000 0.827 38 D CB -0.891 39.958 40.800 0.081 0.000 0.966 38 D HN 0.030 nan 8.370 nan 0.000 0.456 39 A N 1.235 124.025 122.820 -0.050 0.000 1.908 39 A HA -0.227 4.092 4.320 -0.003 0.000 0.218 39 A C 2.049 179.705 177.584 0.120 0.000 1.181 39 A CA 1.530 53.484 52.037 -0.137 0.000 0.627 39 A CB -0.432 18.123 19.000 -0.742 0.000 0.818 39 A HN 0.149 nan 8.150 nan 0.000 0.445 40 K N -0.457 119.985 120.400 0.070 0.000 2.103 40 K HA -0.165 4.153 4.320 -0.003 0.000 0.207 40 K C 1.952 178.602 176.600 0.083 0.000 1.048 40 K CA 1.386 57.729 56.287 0.093 0.000 0.930 40 K CB -0.129 32.386 32.500 0.025 0.000 0.716 40 K HN 0.252 nan 8.250 nan 0.000 0.444 41 K N 0.523 120.918 120.400 -0.009 0.000 2.026 41 K HA -0.105 4.213 4.320 -0.003 0.000 0.208 41 K C 2.047 178.564 176.600 -0.139 0.000 1.048 41 K CA 1.425 57.642 56.287 -0.117 0.000 0.929 41 K CB -0.603 31.745 32.500 -0.253 0.000 0.713 41 K HN 0.106 nan 8.250 nan 0.000 0.439 42 F N 0.019 119.939 119.950 -0.050 0.000 2.171 42 F HA -0.167 4.359 4.527 -0.003 0.000 0.300 42 F C 2.308 178.027 175.800 -0.135 0.000 1.090 42 F CA 1.078 59.013 58.000 -0.109 0.000 1.293 42 F CB -0.787 38.084 39.000 -0.214 0.000 1.013 42 F HN 0.014 nan 8.300 nan 0.000 0.486 43 Y N -0.205 120.141 120.300 0.076 0.000 2.181 43 Y HA -0.206 4.342 4.550 -0.003 0.000 0.288 43 Y C 2.498 178.417 175.900 0.033 0.000 1.146 43 Y CA 1.158 59.265 58.100 0.012 0.000 1.164 43 Y CB -1.002 37.447 38.460 -0.019 0.000 0.982 43 Y HN 0.021 nan 8.280 nan 0.000 0.515 44 A N 0.193 123.116 122.820 0.172 0.000 1.858 44 A HA -0.190 4.128 4.320 -0.003 0.000 0.216 44 A C 2.229 179.873 177.584 0.100 0.000 1.190 44 A CA 1.974 54.078 52.037 0.111 0.000 0.617 44 A CB -1.104 17.930 19.000 0.058 0.000 0.827 44 A HN 0.463 nan 8.150 nan 0.000 0.443 45 I N -0.425 120.190 120.570 0.074 0.000 2.179 45 I HA -0.221 3.947 4.170 -0.003 0.000 0.242 45 I C 2.426 178.617 176.117 0.124 0.000 1.088 45 I CA 1.830 63.181 61.300 0.084 0.000 1.357 45 I CB -0.515 37.520 38.000 0.060 0.000 1.051 45 I HN 0.257 nan 8.210 nan 0.000 0.409 46 T N -0.716 113.909 114.554 0.119 0.000 2.985 46 T HA -0.079 4.270 4.350 -0.003 0.000 0.266 46 T C 1.848 176.685 174.700 0.229 0.000 1.076 46 T CA 1.447 63.620 62.100 0.122 0.000 1.135 46 T CB -0.165 68.677 68.868 -0.044 0.000 0.890 46 T HN 0.329 nan 8.240 nan 0.000 0.480 47 T N 2.205 116.907 114.554 0.247 0.000 2.942 47 T HA 0.176 4.524 4.350 -0.003 0.000 0.265 47 T C 1.927 176.773 174.700 0.244 0.000 1.062 47 T CA 0.502 62.810 62.100 0.346 0.000 1.139 47 T CB -0.279 68.760 68.868 0.285 0.000 0.883 47 T HN 0.228 nan 8.240 nan 0.000 0.468 48 L N 0.763 122.095 121.223 0.181 0.000 2.131 48 L HA -0.091 4.247 4.340 -0.003 0.000 0.210 48 L C 2.541 179.509 176.870 0.164 0.000 1.092 48 L CA 0.723 55.649 54.840 0.143 0.000 0.759 48 L CB -0.580 41.545 42.059 0.111 0.000 0.903 48 L HN 0.144 nan 8.230 nan 0.000 0.435 49 V N 0.615 120.643 119.914 0.191 0.000 2.220 49 V HA -0.183 3.935 4.120 -0.003 0.000 0.246 49 V C -0.259 175.961 176.094 0.210 0.000 1.049 49 V CA 2.334 64.751 62.300 0.194 0.000 1.003 49 V CB -1.716 30.215 31.823 0.180 0.000 0.634 49 V HN 0.386 nan 8.190 nan 0.000 0.444 50 P HA -0.074 nan 4.420 nan 0.000 0.223 50 P C 1.493 178.906 177.300 0.189 0.000 1.151 50 P CA 1.803 65.021 63.100 0.196 0.000 0.787 50 P CB 0.000 31.787 31.700 0.144 0.000 0.788 51 A N 0.528 123.449 122.820 0.168 0.000 1.877 51 A HA -0.161 4.157 4.320 -0.003 0.000 0.216 51 A C 2.327 180.042 177.584 0.219 0.000 1.186 51 A CA 1.473 53.607 52.037 0.162 0.000 0.620 51 A CB -1.554 17.515 19.000 0.115 0.000 0.822 51 A HN 0.122 nan 8.150 nan 0.000 0.443 52 I N -0.322 120.355 120.570 0.178 0.000 2.202 52 I HA -0.259 3.909 4.170 -0.003 0.000 0.242 52 I C 2.990 179.219 176.117 0.187 0.000 1.091 52 I CA 1.046 62.440 61.300 0.156 0.000 1.368 52 I CB -0.355 37.734 38.000 0.149 0.000 1.058 52 I HN 0.350 nan 8.210 nan 0.000 0.410 53 A N 0.729 123.688 122.820 0.231 0.000 1.908 53 A HA -0.282 4.036 4.320 -0.003 0.000 0.218 53 A C 2.262 180.052 177.584 0.344 0.000 1.181 53 A CA 1.660 53.870 52.037 0.289 0.000 0.627 53 A CB -1.086 18.105 19.000 0.318 0.000 0.818 53 A HN 0.484 nan 8.150 nan 0.000 0.445 54 F N 2.117 122.154 119.950 0.144 0.000 2.095 54 F HA -0.246 4.278 4.527 -0.005 0.000 0.298 54 F C 2.710 178.575 175.800 0.108 0.000 1.104 54 F CA 2.668 60.735 58.000 0.112 0.000 1.232 54 F CB -0.789 38.245 39.000 0.058 0.000 0.987 54 F HN 0.350 nan 8.300 nan 0.000 0.475 55 T N -1.514 113.079 114.554 0.066 0.000 2.788 55 T HA -0.212 4.136 4.350 -0.003 0.000 0.268 55 T C 1.908 176.525 174.700 -0.138 0.000 1.044 55 T CA 1.576 63.616 62.100 -0.100 0.000 1.139 55 T CB -0.415 68.470 68.868 0.027 0.000 0.867 55 T HN 0.254 nan 8.240 nan 0.000 0.454 56 M N -0.214 119.346 119.600 -0.066 0.000 2.193 56 M HA 0.160 4.638 4.480 -0.003 0.000 0.265 56 M C 2.190 178.361 176.300 -0.214 0.000 1.071 56 M CA 1.108 56.315 55.300 -0.154 0.000 1.140 56 M CB -1.272 31.221 32.600 -0.178 0.000 1.369 56 M HN 0.280 nan 8.290 nan 0.000 0.423 57 Y N 0.665 120.863 120.300 -0.171 0.000 2.207 57 Y HA -0.247 4.302 4.550 -0.003 0.000 0.287 57 Y C 2.417 178.202 175.900 -0.192 0.000 1.156 57 Y CA 1.287 59.291 58.100 -0.160 0.000 1.182 57 Y CB -0.496 37.913 38.460 -0.085 0.000 0.979 57 Y HN 0.105 nan 8.280 nan 0.000 0.521 58 L N -0.795 120.329 121.223 -0.166 0.000 2.017 58 L HA -0.194 4.144 4.340 -0.003 0.000 0.208 58 L C 2.318 179.109 176.870 -0.131 0.000 1.073 58 L CA 1.839 56.536 54.840 -0.239 0.000 0.745 58 L CB -1.094 40.653 42.059 -0.521 0.000 0.894 58 L HN 0.012 nan 8.230 nan 0.000 0.432 59 S N -0.571 115.042 115.700 -0.145 0.000 2.359 59 S HA -0.230 4.238 4.470 -0.003 0.000 0.224 59 S C 1.926 176.529 174.600 0.005 0.000 1.035 59 S CA 2.031 60.185 58.200 -0.078 0.000 1.018 59 S CB -0.351 62.763 63.200 -0.143 0.000 0.876 59 S HN 0.467 nan 8.310 nan 0.000 0.448 60 M N 0.339 119.885 119.600 -0.091 0.000 2.117 60 M HA -0.084 4.394 4.480 -0.003 0.000 0.262 60 M C 2.235 178.548 176.300 0.022 0.000 1.065 60 M CA 1.054 56.315 55.300 -0.064 0.000 1.114 60 M CB -0.542 31.875 32.600 -0.305 0.000 1.361 60 M HN 0.266 nan 8.290 nan 0.000 0.408 61 L N 0.933 122.164 121.223 0.014 0.000 2.043 61 L HA -0.155 4.183 4.340 -0.003 0.000 0.212 61 L C 1.824 178.730 176.870 0.059 0.000 1.075 61 L CA 1.882 56.766 54.840 0.073 0.000 0.752 61 L CB -0.501 41.604 42.059 0.077 0.000 0.891 61 L HN 0.278 nan 8.230 nan 0.000 0.432 62 L N -0.636 120.625 121.223 0.063 0.000 2.612 62 L HA 0.237 4.575 4.340 -0.003 0.000 0.230 62 L C 1.353 178.267 176.870 0.074 0.000 1.140 62 L CA 0.518 55.408 54.840 0.083 0.000 0.896 62 L CB -0.640 41.499 42.059 0.133 0.000 1.065 62 L HN 0.581 nan 8.230 nan 0.000 0.447 63 G N -1.495 107.330 108.800 0.042 0.000 2.141 63 G HA2 -0.289 3.670 3.960 -0.003 0.000 0.231 63 G HA3 -0.289 3.670 3.960 -0.003 0.000 0.231 63 G C -0.104 174.657 174.900 -0.231 0.000 0.984 63 G CA -0.462 44.588 45.100 -0.083 0.000 0.660 63 G HN 0.237 nan 8.290 nan 0.000 0.525 64 Y N -0.561 119.720 120.300 -0.031 0.000 2.519 64 Y HA 0.495 5.042 4.550 -0.004 0.000 0.324 64 Y C 1.660 177.450 175.900 -0.182 0.000 1.214 64 Y CA 0.366 58.424 58.100 -0.070 0.000 1.260 64 Y CB 1.429 39.841 38.460 -0.080 0.000 1.311 64 Y HN 0.934 nan 8.280 nan 0.000 0.505 65 G N 0.731 109.414 108.800 -0.194 0.000 2.179 65 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.257 65 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.257 65 G C -0.873 173.621 174.900 -0.677 0.000 1.010 65 G CA 0.259 44.775 45.100 -0.973 0.000 0.736 65 G HN 0.466 nan 8.290 nan 0.000 0.513 66 L N 0.458 121.553 121.223 -0.213 0.000 2.362 66 L HA 0.913 5.252 4.340 -0.003 0.000 0.275 66 L C -0.080 176.826 176.870 0.059 0.000 0.998 66 L CA -0.011 54.704 54.840 -0.208 0.000 0.820 66 L CB 2.398 44.215 42.059 -0.404 0.000 1.270 66 L HN 0.210 nan 8.230 nan 0.000 0.415 67 T N 4.887 119.510 114.554 0.116 0.000 2.896 67 T HA 0.628 4.976 4.350 -0.003 0.000 0.297 67 T C -0.964 173.740 174.700 0.006 0.000 1.108 67 T CA -0.732 61.429 62.100 0.101 0.000 1.004 67 T CB 0.982 69.944 68.868 0.158 0.000 1.159 67 T HN 0.501 nan 8.240 nan 0.000 0.499 68 M N 3.497 123.085 119.600 -0.020 0.000 2.157 68 M HA 0.484 4.962 4.480 -0.003 0.000 0.354 68 M C -0.840 175.444 176.300 -0.028 0.000 1.170 68 M CA -0.716 54.556 55.300 -0.047 0.000 1.060 68 M CB 0.973 33.534 32.600 -0.066 0.000 1.615 68 M HN 0.288 nan 8.290 nan 0.000 0.460 69 V N 6.162 126.066 119.914 -0.016 0.000 2.487 69 V HA 0.449 4.567 4.120 -0.003 0.000 0.298 69 V C -2.185 173.897 176.094 -0.022 0.000 1.028 69 V CA -1.542 60.783 62.300 0.042 0.000 0.860 69 V CB 2.045 33.968 31.823 0.167 0.000 0.991 69 V HN 0.622 nan 8.190 nan 0.000 0.427 70 P HA 0.456 nan 4.420 nan 0.000 0.282 70 P C -1.162 176.152 177.300 0.024 0.000 1.262 70 P CA 0.023 63.070 63.100 -0.089 0.000 0.773 70 P CB 0.500 32.174 31.700 -0.044 0.000 0.879 71 F N -1.666 118.179 119.950 -0.175 0.000 2.703 71 F HA 0.616 5.141 4.527 -0.004 0.000 0.308 71 F C 0.596 176.218 175.800 -0.297 0.000 1.126 71 F CA -0.609 57.243 58.000 -0.246 0.000 0.959 71 F CB 0.482 39.253 39.000 -0.381 0.000 1.297 71 F HN 0.527 nan 8.300 nan 0.000 0.441 72 G N 0.418 109.233 108.800 0.024 0.000 2.203 72 G HA2 0.229 4.187 3.960 -0.003 0.000 0.263 72 G HA3 0.229 4.187 3.960 -0.003 0.000 0.263 72 G C 1.230 176.141 174.900 0.018 0.000 1.012 72 G CA 0.982 46.161 45.100 0.131 0.000 0.749 72 G HN 2.824 nan 8.290 nan 0.000 0.512 73 G N -1.807 106.976 108.800 -0.028 0.000 2.159 73 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.256 73 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.256 73 G C 0.006 174.849 174.900 -0.095 0.000 0.977 73 G CA 1.133 46.209 45.100 -0.039 0.000 0.652 73 G HN 1.043 nan 8.290 nan 0.000 0.531 74 E N -1.046 119.041 120.200 -0.188 0.000 2.392 74 E HA 0.524 4.873 4.350 -0.003 0.000 0.269 74 E C -0.810 175.610 176.600 -0.300 0.000 0.924 74 E CA -0.993 55.272 56.400 -0.225 0.000 0.784 74 E CB 1.405 30.954 29.700 -0.251 0.000 1.292 74 E HN 0.048 nan 8.360 nan 0.000 0.447 75 Q N 1.480 121.139 119.800 -0.236 0.000 2.322 75 Q HA 0.269 4.608 4.340 -0.003 0.000 0.256 75 Q C -1.555 174.280 176.000 -0.276 0.000 0.960 75 Q CA 0.047 55.715 55.803 -0.226 0.000 0.934 75 Q CB 0.495 29.149 28.738 -0.139 0.000 1.200 75 Q HN 0.288 nan 8.270 nan 0.000 0.435 76 N N 5.051 123.540 118.700 -0.351 0.000 2.392 76 N HA 0.455 5.193 4.740 -0.003 0.000 0.283 76 N C -2.644 172.776 175.510 -0.150 0.000 1.003 76 N CA -1.645 51.207 53.050 -0.331 0.000 0.892 76 N CB 1.645 39.740 38.487 -0.652 0.000 1.193 76 N HN 0.356 nan 8.380 nan 0.000 0.487 77 P HA 0.223 nan 4.420 nan 0.000 0.282 77 P C -0.901 176.342 177.300 -0.094 0.000 1.262 77 P CA -0.036 62.988 63.100 -0.126 0.000 0.773 77 P CB 0.907 32.519 31.700 -0.145 0.000 0.879 78 I N 4.538 125.055 120.570 -0.088 0.000 2.447 78 I HA 0.199 4.367 4.170 -0.003 0.000 0.287 78 I C -0.257 175.852 176.117 -0.013 0.000 1.023 78 I CA -1.060 60.252 61.300 0.020 0.000 1.083 78 I CB 1.234 39.304 38.000 0.117 0.000 1.245 78 I HN 0.289 nan 8.210 nan 0.000 0.434 79 Y N 6.101 126.453 120.300 0.087 0.000 2.616 79 Y HA 0.051 4.599 4.550 -0.002 0.000 0.350 79 Y C 1.311 177.235 175.900 0.040 0.000 1.119 79 Y CA -0.203 57.876 58.100 -0.034 0.000 1.467 79 Y CB 0.347 38.728 38.460 -0.131 0.000 1.287 79 Y HN 0.634 nan 8.280 nan 0.000 0.504 80 W N 0.908 122.307 121.300 0.166 0.000 2.678 80 W HA 0.072 4.731 4.660 -0.002 0.000 0.256 80 W C 1.089 177.696 176.519 0.148 0.000 1.280 80 W CA 0.820 58.290 57.345 0.208 0.000 1.345 80 W CB -0.797 28.702 29.460 0.066 0.000 1.118 80 W HN 0.536 nan 8.180 nan 0.000 0.629 81 A N 2.185 124.660 122.820 -0.575 0.000 2.024 81 A HA -0.185 4.134 4.320 -0.003 0.000 0.220 81 A C 2.189 179.496 177.584 -0.461 0.000 1.164 81 A CA 1.502 53.173 52.037 -0.610 0.000 0.643 81 A CB -0.761 17.839 19.000 -0.665 0.000 0.806 81 A HN 0.326 nan 8.150 nan 0.000 0.451 82 R N -1.551 118.578 120.500 -0.619 0.000 2.103 82 R HA -0.209 4.129 4.340 -0.003 0.000 0.242 82 R C 1.857 177.336 176.300 -1.368 0.000 1.142 82 R CA 1.976 57.326 56.100 -1.251 0.000 0.960 82 R CB -0.584 28.689 30.300 -1.711 0.000 0.858 82 R HN 0.735 nan 8.270 nan 0.000 0.439 83 Y N 0.239 120.198 120.300 -0.567 0.000 2.314 83 Y HA -0.065 4.484 4.550 -0.001 0.000 0.293 83 Y C 2.547 178.380 175.900 -0.111 0.000 1.129 83 Y CA 0.748 58.712 58.100 -0.228 0.000 1.201 83 Y CB -0.340 38.120 38.460 0.001 0.000 0.999 83 Y HN 0.110 nan 8.280 nan 0.000 0.541 84 A N 0.126 122.984 122.820 0.064 0.000 1.898 84 A HA -0.223 4.095 4.320 -0.003 0.000 0.216 84 A C 2.011 179.681 177.584 0.143 0.000 1.181 84 A CA 1.908 54.030 52.037 0.141 0.000 0.620 84 A CB -0.736 18.378 19.000 0.191 0.000 0.819 84 A HN 0.442 nan 8.150 nan 0.000 0.442 85 D N -0.937 119.434 120.400 -0.048 0.000 2.078 85 D HA -0.196 4.442 4.640 -0.003 0.000 0.193 85 D C 1.743 178.128 176.300 0.142 0.000 0.990 85 D CA 1.421 55.430 54.000 0.015 0.000 0.827 85 D CB -0.368 40.314 40.800 -0.197 0.000 0.975 85 D HN 0.536 nan 8.370 nan 0.000 0.451 86 W N 0.600 121.845 121.300 -0.091 0.000 2.402 86 W HA -0.020 4.637 4.660 -0.005 0.000 0.286 86 W C 2.310 178.725 176.519 -0.174 0.000 1.221 86 W CA -0.038 57.198 57.345 -0.182 0.000 1.257 86 W CB -1.446 27.832 29.460 -0.303 0.000 1.120 86 W HN 0.123 nan 8.180 nan 0.000 0.551 87 L N -0.427 120.803 121.223 0.010 0.000 2.081 87 L HA -0.211 4.127 4.340 -0.003 0.000 0.212 87 L C 1.995 178.625 176.870 -0.400 0.000 1.080 87 L CA 2.077 56.751 54.840 -0.276 0.000 0.754 87 L CB -0.857 40.883 42.059 -0.531 0.000 0.893 87 L HN -0.182 nan 8.230 nan 0.000 0.433 88 F N -1.644 118.362 119.950 0.094 0.000 2.505 88 F HA 0.055 4.580 4.527 -0.004 0.000 0.289 88 F C 2.500 178.351 175.800 0.085 0.000 1.101 88 F CA 0.962 59.011 58.000 0.083 0.000 1.446 88 F CB -1.272 37.773 39.000 0.076 0.000 1.123 88 F HN 0.123 nan 8.300 nan 0.000 0.564 89 T N -2.726 111.979 114.554 0.251 0.000 2.896 89 T HA -0.127 4.221 4.350 -0.003 0.000 0.263 89 T C 2.060 176.818 174.700 0.097 0.000 1.050 89 T CA 1.524 63.731 62.100 0.178 0.000 1.140 89 T CB -1.132 67.847 68.868 0.186 0.000 0.877 89 T HN 0.327 nan 8.240 nan 0.000 0.457 90 T N 0.787 115.356 114.554 0.025 0.000 2.746 90 T HA 0.009 4.357 4.350 -0.003 0.000 0.267 90 T C -0.504 174.302 174.700 0.176 0.000 1.039 90 T CA 0.933 63.030 62.100 -0.006 0.000 1.142 90 T CB -1.752 66.929 68.868 -0.312 0.000 0.866 90 T HN 0.330 nan 8.240 nan 0.000 0.444 91 P HA 0.098 nan 4.420 nan 0.000 0.218 91 P C 1.697 179.088 177.300 0.152 0.000 1.149 91 P CA 0.680 63.870 63.100 0.150 0.000 0.817 91 P CB -0.282 31.490 31.700 0.120 0.000 0.785 92 L N -1.438 119.873 121.223 0.146 0.000 2.046 92 L HA -0.157 4.181 4.340 -0.003 0.000 0.208 92 L C 2.532 179.474 176.870 0.119 0.000 1.077 92 L CA 1.307 56.227 54.840 0.133 0.000 0.747 92 L CB -1.026 41.115 42.059 0.136 0.000 0.896 92 L HN -0.071 nan 8.230 nan 0.000 0.432 93 L N -0.564 120.705 121.223 0.077 0.000 2.012 93 L HA -0.259 4.080 4.340 -0.003 0.000 0.210 93 L C 2.520 179.451 176.870 0.101 0.000 1.073 93 L CA 1.318 56.130 54.840 -0.047 0.000 0.748 93 L CB -0.499 41.466 42.059 -0.156 0.000 0.891 93 L HN 0.263 nan 8.230 nan 0.000 0.431 94 L N -0.864 120.451 121.223 0.154 0.000 2.083 94 L HA -0.242 4.097 4.340 -0.003 0.000 0.209 94 L C 2.565 179.584 176.870 0.248 0.000 1.083 94 L CA 0.743 55.684 54.840 0.169 0.000 0.752 94 L CB -0.506 41.638 42.059 0.143 0.000 0.899 94 L HN 0.264 nan 8.230 nan 0.000 0.433 95 L N -0.063 121.280 121.223 0.199 0.000 2.046 95 L HA -0.226 4.112 4.340 -0.003 0.000 0.208 95 L C 2.068 179.057 176.870 0.199 0.000 1.077 95 L CA 1.838 56.782 54.840 0.173 0.000 0.747 95 L CB -0.682 41.446 42.059 0.114 0.000 0.896 95 L HN 0.175 nan 8.230 nan 0.000 0.432 96 D N -0.455 120.101 120.400 0.260 0.000 2.116 96 D HA -0.216 4.422 4.640 -0.003 0.000 0.193 96 D C 2.295 178.866 176.300 0.451 0.000 0.998 96 D CA 1.788 56.028 54.000 0.401 0.000 0.836 96 D CB -0.202 40.909 40.800 0.518 0.000 0.951 96 D HN 0.373 nan 8.370 nan 0.000 0.449 97 L N 0.396 121.894 121.223 0.458 0.000 2.046 97 L HA -0.148 4.190 4.340 -0.003 0.000 0.208 97 L C 2.560 179.633 176.870 0.338 0.000 1.077 97 L CA 1.136 56.283 54.840 0.511 0.000 0.747 97 L CB -0.445 41.993 42.059 0.631 0.000 0.896 97 L HN -0.022 nan 8.230 nan 0.000 0.432 98 A N 0.154 123.162 122.820 0.314 0.000 1.933 98 A HA -0.148 4.170 4.320 -0.003 0.000 0.218 98 A C 2.245 179.764 177.584 -0.108 0.000 1.175 98 A CA 1.355 53.353 52.037 -0.065 0.000 0.628 98 A CB -0.631 18.445 19.000 0.126 0.000 0.814 98 A HN 0.367 nan 8.150 nan 0.000 0.444 99 L N -0.800 120.450 121.223 0.046 0.000 2.141 99 L HA -0.117 4.221 4.340 -0.003 0.000 0.209 99 L C 2.491 179.459 176.870 0.162 0.000 1.094 99 L CA 0.686 55.544 54.840 0.029 0.000 0.763 99 L CB -0.458 41.520 42.059 -0.134 0.000 0.908 99 L HN 0.364 nan 8.230 nan 0.000 0.437 100 L N -0.203 121.169 121.223 0.248 0.000 2.083 100 L HA -0.158 4.180 4.340 -0.003 0.000 0.209 100 L C 2.085 178.917 176.870 -0.064 0.000 1.083 100 L CA 1.182 56.108 54.840 0.142 0.000 0.752 100 L CB -0.219 41.909 42.059 0.116 0.000 0.899 100 L HN 0.290 nan 8.230 nan 0.000 0.433 101 V N -4.877 114.892 119.914 -0.243 0.000 3.542 101 V HA 0.185 4.303 4.120 -0.003 0.000 0.296 101 V C 0.420 176.316 176.094 -0.330 0.000 1.364 101 V CA 0.071 62.130 62.300 -0.400 0.000 1.118 101 V CB -0.055 31.314 31.823 -0.757 0.000 0.972 101 V HN 0.461 nan 8.190 nan 0.000 0.430 102 D N 1.058 121.320 120.400 -0.229 0.000 2.689 102 D HA -0.175 4.463 4.640 -0.003 0.000 0.237 102 D C 0.456 176.616 176.300 -0.234 0.000 1.148 102 D CA 0.905 54.797 54.000 -0.179 0.000 0.656 102 D CB -1.077 39.650 40.800 -0.123 0.000 1.050 102 D HN 1.173 nan 8.370 nan 0.000 0.426 103 A N 0.961 123.573 122.820 -0.348 0.000 2.466 103 A HA 0.313 4.631 4.320 -0.003 0.000 0.238 103 A C 0.466 177.957 177.584 -0.155 0.000 1.074 103 A CA 0.054 51.872 52.037 -0.364 0.000 0.774 103 A CB 0.419 19.042 19.000 -0.628 0.000 1.015 103 A HN 0.311 nan 8.150 nan 0.000 0.498 104 D N 0.708 121.057 120.400 -0.085 0.000 2.399 104 D HA 0.062 4.700 4.640 -0.003 0.000 0.241 104 D C 1.200 177.505 176.300 0.009 0.000 1.133 104 D CA 0.083 54.068 54.000 -0.026 0.000 0.890 104 D CB 0.728 41.529 40.800 0.002 0.000 1.201 104 D HN 0.696 nan 8.370 nan 0.000 0.432 105 Q N 1.691 121.496 119.800 0.009 0.000 2.077 105 Q HA -0.179 4.160 4.340 -0.003 0.000 0.206 105 Q C 1.872 177.902 176.000 0.050 0.000 0.989 105 Q CA 1.988 57.807 55.803 0.026 0.000 0.853 105 Q CB -0.275 28.474 28.738 0.017 0.000 0.907 105 Q HN 0.715 nan 8.270 nan 0.000 0.418 106 G N -0.814 108.016 108.800 0.050 0.000 2.432 106 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.219 106 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.219 106 G C 1.305 176.265 174.900 0.100 0.000 1.135 106 G CA 1.229 46.369 45.100 0.065 0.000 0.767 106 G HN 0.375 nan 8.290 nan 0.000 0.550 107 T N 1.346 115.970 114.554 0.116 0.000 2.777 107 T HA -0.031 4.317 4.350 -0.003 0.000 0.266 107 T C 2.379 177.202 174.700 0.205 0.000 1.040 107 T CA 0.903 63.110 62.100 0.179 0.000 1.141 107 T CB -0.123 68.873 68.868 0.215 0.000 0.868 107 T HN 0.265 nan 8.240 nan 0.000 0.444 108 I N 0.618 121.292 120.570 0.173 0.000 2.179 108 I HA -0.137 4.031 4.170 -0.003 0.000 0.242 108 I C 2.336 178.537 176.117 0.141 0.000 1.088 108 I CA 0.849 62.253 61.300 0.174 0.000 1.357 108 I CB -0.380 37.696 38.000 0.127 0.000 1.051 108 I HN 0.155 nan 8.210 nan 0.000 0.409 109 L N 1.206 122.495 121.223 0.110 0.000 2.012 109 L HA -0.187 4.151 4.340 -0.003 0.000 0.210 109 L C 2.563 179.495 176.870 0.103 0.000 1.073 109 L CA 2.213 57.108 54.840 0.091 0.000 0.748 109 L CB -0.768 41.332 42.059 0.068 0.000 0.891 109 L HN 0.204 nan 8.230 nan 0.000 0.431 110 A N -0.800 122.098 122.820 0.129 0.000 1.902 110 A HA -0.160 4.158 4.320 -0.003 0.000 0.217 110 A C 2.310 180.029 177.584 0.226 0.000 1.181 110 A CA 1.879 54.009 52.037 0.155 0.000 0.623 110 A CB -0.848 18.277 19.000 0.209 0.000 0.818 110 A HN 0.484 nan 8.150 nan 0.000 0.443 111 L N -0.538 120.827 121.223 0.237 0.000 2.017 111 L HA -0.173 4.166 4.340 -0.003 0.000 0.208 111 L C 2.589 179.561 176.870 0.169 0.000 1.073 111 L CA 1.336 56.305 54.840 0.214 0.000 0.745 111 L CB -0.451 41.687 42.059 0.130 0.000 0.894 111 L HN 0.271 nan 8.230 nan 0.000 0.432 112 V N -0.096 119.902 119.914 0.140 0.000 2.343 112 V HA -0.218 3.900 4.120 -0.003 0.000 0.247 112 V C 2.604 178.749 176.094 0.086 0.000 1.051 112 V CA 1.901 64.269 62.300 0.113 0.000 1.036 112 V CB -1.278 30.606 31.823 0.103 0.000 0.654 112 V HN 0.598 nan 8.190 nan 0.000 0.451 113 G N -0.117 108.729 108.800 0.078 0.000 2.491 113 G HA2 -0.287 3.672 3.960 -0.003 0.000 0.218 113 G HA3 -0.287 3.672 3.960 -0.003 0.000 0.218 113 G C 1.787 176.708 174.900 0.035 0.000 1.180 113 G CA 1.257 46.383 45.100 0.043 0.000 0.774 113 G HN 0.621 nan 8.290 nan 0.000 0.562 114 A N 0.480 123.338 122.820 0.063 0.000 1.902 114 A HA -0.105 4.213 4.320 -0.003 0.000 0.217 114 A C 2.123 179.758 177.584 0.086 0.000 1.181 114 A CA 2.102 54.178 52.037 0.064 0.000 0.623 114 A CB -0.597 18.526 19.000 0.205 0.000 0.818 114 A HN 0.430 nan 8.150 nan 0.000 0.443 115 D N -0.463 120.003 120.400 0.112 0.000 2.117 115 D HA -0.110 4.528 4.640 -0.003 0.000 0.197 115 D C 2.060 178.380 176.300 0.034 0.000 0.987 115 D CA 1.488 55.544 54.000 0.094 0.000 0.829 115 D CB -0.261 40.618 40.800 0.132 0.000 0.961 115 D HN 0.370 nan 8.370 nan 0.000 0.460 116 G N 1.216 110.030 108.800 0.023 0.000 2.440 116 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.218 116 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.218 116 G C 1.943 176.840 174.900 -0.005 0.000 1.154 116 G CA 0.565 45.660 45.100 -0.008 0.000 0.767 116 G HN 0.334 nan 8.290 nan 0.000 0.552 117 I N 0.324 120.897 120.570 0.004 0.000 2.226 117 I HA -0.210 3.959 4.170 -0.003 0.000 0.245 117 I C 2.788 178.911 176.117 0.010 0.000 1.100 117 I CA 1.375 62.678 61.300 0.006 0.000 1.374 117 I CB -0.223 37.775 38.000 -0.003 0.000 1.057 117 I HN 0.240 nan 8.210 nan 0.000 0.413 118 M N 0.755 120.359 119.600 0.006 0.000 2.065 118 M HA -0.252 4.226 4.480 -0.003 0.000 0.259 118 M C 2.267 178.570 176.300 0.005 0.000 1.069 118 M CA 2.098 57.390 55.300 -0.013 0.000 1.110 118 M CB 0.002 32.591 32.600 -0.019 0.000 1.328 118 M HN 0.091 nan 8.290 nan 0.000 0.405 119 I N 0.300 120.886 120.570 0.026 0.000 2.286 119 I HA -0.114 4.054 4.170 -0.003 0.000 0.245 119 I C 2.710 178.889 176.117 0.103 0.000 1.104 119 I CA 1.562 62.933 61.300 0.120 0.000 1.397 119 I CB -2.356 35.704 38.000 0.100 0.000 1.072 119 I HN 0.431 nan 8.210 nan 0.000 0.417 120 G N 1.096 109.905 108.800 0.015 0.000 2.459 120 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.217 120 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.217 120 G C 1.706 176.549 174.900 -0.095 0.000 1.183 120 G CA 1.879 46.950 45.100 -0.048 0.000 0.776 120 G HN 0.474 nan 8.290 nan 0.000 0.552 121 T N -1.003 113.538 114.554 -0.022 0.000 2.867 121 T HA 0.079 4.427 4.350 -0.003 0.000 0.268 121 T C 2.437 177.129 174.700 -0.013 0.000 1.057 121 T CA 1.564 63.684 62.100 0.033 0.000 1.136 121 T CB -0.613 68.399 68.868 0.240 0.000 0.874 121 T HN 0.270 nan 8.240 nan 0.000 0.466 122 G N 1.669 110.465 108.800 -0.006 0.000 2.446 122 G HA2 -0.120 3.838 3.960 -0.003 0.000 0.217 122 G HA3 -0.120 3.838 3.960 -0.003 0.000 0.217 122 G C 1.440 176.284 174.900 -0.094 0.000 1.168 122 G CA 0.985 46.100 45.100 0.025 0.000 0.771 122 G HN 0.459 nan 8.290 nan 0.000 0.551 123 L N 0.860 121.863 121.223 -0.366 0.000 2.017 123 L HA -0.015 4.323 4.340 -0.003 0.000 0.208 123 L C 2.983 179.594 176.870 -0.431 0.000 1.073 123 L CA 1.428 55.836 54.840 -0.721 0.000 0.745 123 L CB -0.685 41.065 42.059 -0.515 0.000 0.894 123 L HN 0.097 nan 8.230 nan 0.000 0.432 124 V N 0.173 119.825 119.914 -0.437 0.000 2.287 124 V HA -0.258 3.861 4.120 -0.003 0.000 0.248 124 V C 2.644 178.424 176.094 -0.524 0.000 1.053 124 V CA 1.863 63.781 62.300 -0.636 0.000 1.027 124 V CB -1.739 29.389 31.823 -1.158 0.000 0.646 124 V HN 0.637 nan 8.190 nan 0.000 0.447 125 G N -0.283 108.350 108.800 -0.279 0.000 2.476 125 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.218 125 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.218 125 G C 1.749 176.796 174.900 0.245 0.000 1.164 125 G CA 1.142 46.330 45.100 0.148 0.000 0.768 125 G HN 0.647 nan 8.290 nan 0.000 0.560 126 A N 0.107 123.098 122.820 0.286 0.000 2.019 126 A HA 0.153 4.471 4.320 -0.003 0.000 0.219 126 A C 2.217 179.799 177.584 -0.005 0.000 1.164 126 A CA 1.158 53.314 52.037 0.198 0.000 0.644 126 A CB -0.232 18.864 19.000 0.161 0.000 0.805 126 A HN 0.393 nan 8.150 nan 0.000 0.449 127 L N -0.719 120.455 121.223 -0.081 0.000 2.640 127 L HA 0.103 4.441 4.340 -0.003 0.000 0.230 127 L C 0.200 177.030 176.870 -0.067 0.000 1.123 127 L CA -0.223 54.565 54.840 -0.088 0.000 0.900 127 L CB 0.027 41.989 42.059 -0.160 0.000 1.146 127 L HN 0.063 nan 8.230 nan 0.000 0.484 128 T N 0.220 114.735 114.554 -0.066 0.000 2.869 128 T HA 0.121 4.470 4.350 -0.003 0.000 0.295 128 T C 1.094 175.808 174.700 0.024 0.000 0.987 128 T CA -0.120 61.984 62.100 0.005 0.000 1.109 128 T CB 1.519 70.456 68.868 0.115 0.000 0.932 128 T HN 0.149 nan 8.240 nan 0.000 0.518 129 K N 1.457 121.908 120.400 0.085 0.000 2.361 129 K HA 0.145 4.464 4.320 -0.003 0.000 0.196 129 K C 0.234 176.907 176.600 0.121 0.000 1.039 129 K CA 0.244 56.598 56.287 0.112 0.000 1.001 129 K CB 0.496 33.049 32.500 0.089 0.000 0.795 129 K HN 0.304 nan 8.250 nan 0.000 0.495 130 V N 2.372 122.359 119.914 0.122 0.000 2.368 130 V HA -0.014 4.104 4.120 -0.003 0.000 0.266 130 V C 0.675 176.833 176.094 0.105 0.000 1.045 130 V CA -0.373 61.961 62.300 0.056 0.000 0.899 130 V CB 0.572 32.325 31.823 -0.117 0.000 1.006 130 V HN 0.181 nan 8.190 nan 0.000 0.470 131 Y N 3.947 124.253 120.300 0.010 0.000 2.114 131 Y HA -0.237 4.310 4.550 -0.004 0.000 0.282 131 Y C 2.528 178.475 175.900 0.077 0.000 1.165 131 Y CA 2.063 60.179 58.100 0.027 0.000 1.148 131 Y CB -0.340 38.216 38.460 0.160 0.000 0.972 131 Y HN 0.628 nan 8.280 nan 0.000 0.504 132 S N -0.699 115.138 115.700 0.228 0.000 2.383 132 S HA -0.207 4.261 4.470 -0.003 0.000 0.229 132 S C 1.780 176.603 174.600 0.370 0.000 1.030 132 S CA 1.365 59.710 58.200 0.241 0.000 1.002 132 S CB -0.583 62.648 63.200 0.052 0.000 0.829 132 S HN 0.470 nan 8.310 nan 0.000 0.467 133 Y N 1.882 122.310 120.300 0.214 0.000 2.373 133 Y HA 0.081 4.629 4.550 -0.003 0.000 0.293 133 Y C 2.264 178.327 175.900 0.272 0.000 1.129 133 Y CA -0.058 58.157 58.100 0.193 0.000 1.226 133 Y CB -0.720 37.862 38.460 0.204 0.000 1.000 133 Y HN 0.197 nan 8.280 nan 0.000 0.549 134 R N -0.873 119.823 120.500 0.327 0.000 2.103 134 R HA -0.200 4.139 4.340 -0.003 0.000 0.242 134 R C 1.873 178.304 176.300 0.219 0.000 1.142 134 R CA 1.919 58.133 56.100 0.190 0.000 0.960 134 R CB -0.664 29.506 30.300 -0.216 0.000 0.858 134 R HN 0.251 nan 8.270 nan 0.000 0.439 135 F N -0.238 119.944 119.950 0.387 0.000 2.367 135 F HA -0.079 4.445 4.527 -0.004 0.000 0.298 135 F C 2.293 178.292 175.800 0.331 0.000 1.094 135 F CA 0.488 58.694 58.000 0.344 0.000 1.409 135 F CB -0.483 38.620 39.000 0.170 0.000 1.064 135 F HN -0.228 nan 8.300 nan 0.000 0.528 136 V N -0.954 119.165 119.914 0.342 0.000 2.255 136 V HA -0.318 3.800 4.120 -0.003 0.000 0.247 136 V C 2.057 178.137 176.094 -0.023 0.000 1.051 136 V CA 1.881 64.222 62.300 0.068 0.000 1.018 136 V CB -0.901 30.817 31.823 -0.175 0.000 0.641 136 V HN 0.407 nan 8.190 nan 0.000 0.445 137 W N -1.177 120.197 121.300 0.123 0.000 2.358 137 W HA -0.180 4.478 4.660 -0.004 0.000 0.303 137 W C 2.472 178.977 176.519 -0.023 0.000 1.208 137 W CA 1.149 58.512 57.345 0.030 0.000 1.274 137 W CB -0.640 28.831 29.460 0.017 0.000 1.138 137 W HN 0.380 nan 8.180 nan 0.000 0.515 138 W N 1.298 122.596 121.300 -0.003 0.000 2.338 138 W HA -0.252 4.405 4.660 -0.005 0.000 0.304 138 W C 2.328 178.798 176.519 -0.082 0.000 1.212 138 W CA 2.959 60.147 57.345 -0.261 0.000 1.264 138 W CB -0.607 28.653 29.460 -0.333 0.000 1.142 138 W HN -0.132 nan 8.180 nan 0.000 0.512 139 A N 0.487 123.380 122.820 0.123 0.000 1.898 139 A HA -0.171 4.147 4.320 -0.003 0.000 0.216 139 A C 2.006 179.459 177.584 -0.219 0.000 1.181 139 A CA 1.980 53.938 52.037 -0.133 0.000 0.620 139 A CB -1.015 18.074 19.000 0.149 0.000 0.819 139 A HN 0.412 nan 8.150 nan 0.000 0.442 140 I N -0.745 119.753 120.570 -0.120 0.000 2.179 140 I HA -0.239 3.930 4.170 -0.003 0.000 0.242 140 I C 2.847 178.890 176.117 -0.124 0.000 1.088 140 I CA 1.566 62.802 61.300 -0.106 0.000 1.357 140 I CB -0.338 37.623 38.000 -0.065 0.000 1.051 140 I HN 0.407 nan 8.210 nan 0.000 0.409 141 S N -0.262 115.350 115.700 -0.147 0.000 2.359 141 S HA -0.263 4.205 4.470 -0.003 0.000 0.224 141 S C 2.205 176.649 174.600 -0.260 0.000 1.035 141 S CA 2.438 60.531 58.200 -0.179 0.000 1.018 141 S CB -0.420 62.651 63.200 -0.215 0.000 0.876 141 S HN 0.497 nan 8.310 nan 0.000 0.448 142 T N 0.810 115.083 114.554 -0.468 0.000 2.821 142 T HA 0.052 4.400 4.350 -0.003 0.000 0.267 142 T C 1.831 176.391 174.700 -0.233 0.000 1.046 142 T CA 1.570 63.402 62.100 -0.448 0.000 1.139 142 T CB -0.674 67.711 68.868 -0.804 0.000 0.871 142 T HN 0.488 nan 8.240 nan 0.000 0.454 143 A N 1.072 123.773 122.820 -0.200 0.000 1.908 143 A HA 0.150 4.468 4.320 -0.003 0.000 0.218 143 A C 2.714 180.285 177.584 -0.021 0.000 1.181 143 A CA 2.126 54.108 52.037 -0.093 0.000 0.627 143 A CB -1.307 17.640 19.000 -0.089 0.000 0.818 143 A HN 0.656 nan 8.150 nan 0.000 0.445 144 A N -1.024 121.777 122.820 -0.033 0.000 1.902 144 A HA -0.118 4.200 4.320 -0.003 0.000 0.217 144 A C 2.220 179.863 177.584 0.099 0.000 1.181 144 A CA 1.901 53.958 52.037 0.032 0.000 0.623 144 A CB -0.521 18.478 19.000 -0.001 0.000 0.818 144 A HN 0.515 nan 8.150 nan 0.000 0.443 145 M N -0.128 119.492 119.600 0.034 0.000 2.080 145 M HA -0.123 4.355 4.480 -0.003 0.000 0.260 145 M C 2.002 178.359 176.300 0.094 0.000 1.068 145 M CA 1.765 57.110 55.300 0.075 0.000 1.109 145 M CB -0.771 31.837 32.600 0.014 0.000 1.342 145 M HN 0.443 nan 8.290 nan 0.000 0.405 146 L N -1.118 120.142 121.223 0.062 0.000 2.131 146 L HA -0.243 4.095 4.340 -0.003 0.000 0.210 146 L C 2.521 179.468 176.870 0.128 0.000 1.092 146 L CA 1.223 56.109 54.840 0.078 0.000 0.759 146 L CB -1.054 41.033 42.059 0.047 0.000 0.903 146 L HN 0.304 nan 8.230 nan 0.000 0.435 147 Y N 0.464 120.782 120.300 0.031 0.000 2.128 147 Y HA -0.256 4.292 4.550 -0.003 0.000 0.284 147 Y C 2.396 178.345 175.900 0.081 0.000 1.154 147 Y CA 1.774 59.901 58.100 0.044 0.000 1.149 147 Y CB -0.399 38.061 38.460 0.001 0.000 0.976 147 Y HN -0.157 nan 8.280 nan 0.000 0.505 148 V N 0.853 120.785 119.914 0.030 0.000 2.255 148 V HA -0.363 3.755 4.120 -0.003 0.000 0.247 148 V C 2.538 178.522 176.094 -0.183 0.000 1.051 148 V CA 2.250 64.495 62.300 -0.093 0.000 1.018 148 V CB -0.890 30.974 31.823 0.068 0.000 0.641 148 V HN 0.488 nan 8.190 nan 0.000 0.445 149 L N -1.522 119.652 121.223 -0.082 0.000 2.083 149 L HA -0.214 4.124 4.340 -0.003 0.000 0.209 149 L C 2.468 179.325 176.870 -0.021 0.000 1.083 149 L CA 2.019 56.801 54.840 -0.097 0.000 0.752 149 L CB -0.717 41.312 42.059 -0.050 0.000 0.899 149 L HN 0.406 nan 8.230 nan 0.000 0.433 150 Y N 0.496 120.762 120.300 -0.057 0.000 2.128 150 Y HA -0.265 4.283 4.550 -0.003 0.000 0.284 150 Y C 2.479 178.417 175.900 0.063 0.000 1.154 150 Y CA 1.809 59.964 58.100 0.092 0.000 1.149 150 Y CB -0.167 38.315 38.460 0.038 0.000 0.976 150 Y HN -0.176 nan 8.280 nan 0.000 0.505 151 V N 0.562 120.464 119.914 -0.021 0.000 2.343 151 V HA -0.342 3.777 4.120 -0.003 0.000 0.247 151 V C 2.396 178.339 176.094 -0.252 0.000 1.051 151 V CA 2.082 64.292 62.300 -0.149 0.000 1.036 151 V CB -0.767 30.824 31.823 -0.386 0.000 0.654 151 V HN 0.456 nan 8.190 nan 0.000 0.451 152 L N -1.468 119.531 121.223 -0.373 0.000 2.046 152 L HA -0.185 4.153 4.340 -0.003 0.000 0.208 152 L C 2.337 179.207 176.870 -0.000 0.000 1.077 152 L CA 1.931 56.565 54.840 -0.343 0.000 0.747 152 L CB -0.541 41.323 42.059 -0.324 0.000 0.896 152 L HN 0.342 nan 8.230 nan 0.000 0.432 153 F N -0.585 119.228 119.950 -0.228 0.000 2.187 153 F HA -0.133 4.392 4.527 -0.003 0.000 0.295 153 F C 2.036 177.580 175.800 -0.427 0.000 1.091 153 F CA 1.256 59.054 58.000 -0.338 0.000 1.308 153 F CB 0.049 38.752 39.000 -0.495 0.000 1.030 153 F HN -0.163 nan 8.300 nan 0.000 0.487 154 F N -0.123 119.689 119.950 -0.230 0.000 2.164 154 F HA 0.191 4.717 4.527 -0.002 0.000 0.287 154 F C 2.605 178.326 175.800 -0.132 0.000 1.086 154 F CA 1.253 59.075 58.000 -0.296 0.000 1.249 154 F CB -1.345 37.345 39.000 -0.516 0.000 1.059 154 F HN -0.064 nan 8.300 nan 0.000 0.490 155 G N -0.231 108.654 108.800 0.142 0.000 2.433 155 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.216 155 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.216 155 G C 1.546 176.585 174.900 0.231 0.000 1.186 155 G CA 0.679 45.892 45.100 0.189 0.000 0.779 155 G HN 0.170 nan 8.290 nan 0.000 0.543 156 F N 1.660 121.568 119.950 -0.070 0.000 2.234 156 F HA 0.035 4.560 4.527 -0.003 0.000 0.299 156 F C 3.056 178.635 175.800 -0.368 0.000 1.087 156 F CA 1.238 59.106 58.000 -0.219 0.000 1.340 156 F CB -0.949 37.981 39.000 -0.116 0.000 1.031 156 F HN 0.061 nan 8.300 nan 0.000 0.500 157 T N -0.992 113.609 114.554 0.079 0.000 2.746 157 T HA -0.155 4.194 4.350 -0.003 0.000 0.267 157 T C 2.317 176.964 174.700 -0.088 0.000 1.039 157 T CA 1.614 63.735 62.100 0.034 0.000 1.142 157 T CB -0.416 68.383 68.868 -0.116 0.000 0.866 157 T HN 0.146 nan 8.240 nan 0.000 0.444 158 S N 1.166 116.826 115.700 -0.068 0.000 2.359 158 S HA -0.113 4.356 4.470 -0.003 0.000 0.224 158 S C 2.165 176.706 174.600 -0.098 0.000 1.035 158 S CA 0.966 59.131 58.200 -0.057 0.000 1.018 158 S CB -0.174 63.022 63.200 -0.007 0.000 0.876 158 S HN 0.358 nan 8.310 nan 0.000 0.448 159 K N 1.772 122.083 120.400 -0.148 0.000 2.057 159 K HA 0.091 4.409 4.320 -0.003 0.000 0.207 159 K C 2.289 178.741 176.600 -0.246 0.000 1.049 159 K CA 1.213 57.373 56.287 -0.211 0.000 0.931 159 K CB -0.859 31.451 32.500 -0.316 0.000 0.714 159 K HN 0.377 nan 8.250 nan 0.000 0.440 160 A N 1.753 124.374 122.820 -0.331 0.000 2.019 160 A HA -0.157 4.162 4.320 -0.003 0.000 0.219 160 A C 1.815 179.315 177.584 -0.140 0.000 1.164 160 A CA 1.331 53.190 52.037 -0.298 0.000 0.644 160 A CB -0.236 18.547 19.000 -0.361 0.000 0.805 160 A HN 0.181 nan 8.150 nan 0.000 0.449 161 E N 0.471 120.605 120.200 -0.109 0.000 2.333 161 E HA -0.110 4.239 4.350 -0.003 0.000 0.198 161 E C 2.093 178.655 176.600 -0.063 0.000 1.007 161 E CA 1.286 57.645 56.400 -0.068 0.000 0.845 161 E CB -0.421 29.245 29.700 -0.057 0.000 0.766 161 E HN 0.797 nan 8.360 nan 0.000 0.507 162 S N -0.940 114.713 115.700 -0.078 0.000 2.575 162 S HA 0.128 4.596 4.470 -0.003 0.000 0.215 162 S C 0.999 175.562 174.600 -0.062 0.000 0.966 162 S CA -0.221 57.940 58.200 -0.065 0.000 0.911 162 S CB 0.172 63.330 63.200 -0.069 0.000 0.780 162 S HN -0.071 nan 8.310 nan 0.000 0.514 163 M N 2.886 122.443 119.600 -0.071 0.000 2.371 163 M HA 0.377 4.856 4.480 -0.003 0.000 0.301 163 M C 0.599 176.875 176.300 -0.039 0.000 1.173 163 M CA -0.545 54.720 55.300 -0.059 0.000 1.020 163 M CB 0.485 33.040 32.600 -0.075 0.000 1.490 163 M HN 0.331 nan 8.290 nan 0.000 0.485 164 R N 0.432 120.915 120.500 -0.028 0.000 2.698 164 R HA 0.105 4.443 4.340 -0.003 0.000 0.266 164 R C -2.134 174.154 176.300 -0.020 0.000 1.026 164 R CA -0.998 55.089 56.100 -0.020 0.000 1.102 164 R CB -0.657 29.635 30.300 -0.013 0.000 0.978 164 R HN 0.290 nan 8.270 nan 0.000 0.436 165 P HA -0.259 nan 4.420 nan 0.000 0.217 165 P C 1.002 178.294 177.300 -0.014 0.000 1.148 165 P CA 1.730 64.821 63.100 -0.016 0.000 0.834 165 P CB 0.115 31.806 31.700 -0.016 0.000 0.783 166 E N -0.266 119.925 120.200 -0.015 0.000 2.077 166 E HA -0.138 4.210 4.350 -0.003 0.000 0.193 166 E C 1.728 178.315 176.600 -0.021 0.000 0.989 166 E CA 1.418 57.807 56.400 -0.018 0.000 0.800 166 E CB -1.250 28.440 29.700 -0.016 0.000 0.746 166 E HN -0.017 nan 8.360 nan 0.000 0.452 167 V N 1.003 120.905 119.914 -0.019 0.000 2.323 167 V HA -0.175 3.943 4.120 -0.003 0.000 0.244 167 V C 2.477 178.579 176.094 0.013 0.000 1.041 167 V CA 1.724 64.011 62.300 -0.022 0.000 1.025 167 V CB -1.040 30.765 31.823 -0.030 0.000 0.656 167 V HN 0.490 nan 8.190 nan 0.000 0.451 168 A N -0.270 122.558 122.820 0.012 0.000 1.908 168 A HA -0.236 4.082 4.320 -0.003 0.000 0.218 168 A C 2.488 180.121 177.584 0.082 0.000 1.181 168 A CA 2.465 54.536 52.037 0.056 0.000 0.627 168 A CB -0.743 18.266 19.000 0.015 0.000 0.818 168 A HN 0.510 nan 8.150 nan 0.000 0.445 169 S N -0.680 115.032 115.700 0.019 0.000 2.368 169 S HA -0.115 4.353 4.470 -0.003 0.000 0.224 169 S C 2.065 176.644 174.600 -0.035 0.000 1.029 169 S CA 1.708 59.901 58.200 -0.011 0.000 0.988 169 S CB -0.525 62.661 63.200 -0.024 0.000 0.838 169 S HN 0.706 nan 8.310 nan 0.000 0.462 170 T N 1.980 116.513 114.554 -0.035 0.000 2.708 170 T HA -0.081 4.267 4.350 -0.003 0.000 0.266 170 T C 1.454 176.103 174.700 -0.085 0.000 1.037 170 T CA 1.319 63.369 62.100 -0.082 0.000 1.146 170 T CB -0.473 68.334 68.868 -0.102 0.000 0.865 170 T HN 0.444 nan 8.240 nan 0.000 0.435 171 F N 2.336 122.212 119.950 -0.124 0.000 2.095 171 F HA -0.120 4.407 4.527 -0.001 0.000 0.298 171 F C 2.088 177.837 175.800 -0.086 0.000 1.104 171 F CA 1.364 59.305 58.000 -0.098 0.000 1.232 171 F CB -0.278 38.683 39.000 -0.065 0.000 0.987 171 F HN 0.004 nan 8.300 nan 0.000 0.475 172 K N -0.024 120.205 120.400 -0.285 0.000 2.097 172 K HA -0.125 4.193 4.320 -0.003 0.000 0.206 172 K C 2.043 178.442 176.600 -0.335 0.000 1.049 172 K CA 1.591 57.651 56.287 -0.378 0.000 0.933 172 K CB -0.567 31.849 32.500 -0.141 0.000 0.717 172 K HN 0.230 nan 8.250 nan 0.000 0.442 173 V N 1.995 121.766 119.914 -0.239 0.000 2.295 173 V HA -0.248 3.871 4.120 -0.003 0.000 0.246 173 V C 2.243 178.190 176.094 -0.245 0.000 1.049 173 V CA 1.671 63.854 62.300 -0.196 0.000 1.024 173 V CB -0.458 31.272 31.823 -0.155 0.000 0.648 173 V HN 0.260 nan 8.190 nan 0.000 0.447 174 L N -0.397 120.624 121.223 -0.337 0.000 2.093 174 L HA -0.152 4.186 4.340 -0.003 0.000 0.208 174 L C 2.739 179.443 176.870 -0.277 0.000 1.085 174 L CA 1.692 56.309 54.840 -0.372 0.000 0.755 174 L CB -0.667 41.065 42.059 -0.545 0.000 0.904 174 L HN 0.268 nan 8.230 nan 0.000 0.435 175 R N 0.510 120.701 120.500 -0.514 0.000 2.083 175 R HA -0.190 4.148 4.340 -0.003 0.000 0.237 175 R C 2.065 178.213 176.300 -0.254 0.000 1.137 175 R CA 1.937 57.739 56.100 -0.498 0.000 0.951 175 R CB -0.154 29.608 30.300 -0.896 0.000 0.851 175 R HN 0.374 nan 8.270 nan 0.000 0.434 176 N N 0.183 118.753 118.700 -0.215 0.000 2.084 176 N HA -0.126 4.613 4.740 -0.003 0.000 0.190 176 N C 1.826 177.298 175.510 -0.064 0.000 1.030 176 N CA 1.321 54.306 53.050 -0.108 0.000 0.849 176 N CB -0.455 37.976 38.487 -0.092 0.000 1.012 176 N HN 0.028 nan 8.380 nan 0.000 0.423 177 V N 1.021 120.906 119.914 -0.048 0.000 2.287 177 V HA -0.250 3.869 4.120 -0.003 0.000 0.248 177 V C 2.156 178.300 176.094 0.084 0.000 1.053 177 V CA 1.949 64.273 62.300 0.040 0.000 1.027 177 V CB -0.985 30.881 31.823 0.073 0.000 0.646 177 V HN 0.378 nan 8.190 nan 0.000 0.447 178 T N -0.141 114.423 114.554 0.016 0.000 2.674 178 T HA -0.179 4.169 4.350 -0.003 0.000 0.265 178 T C 1.940 176.522 174.700 -0.197 0.000 1.039 178 T CA 1.757 63.755 62.100 -0.170 0.000 1.150 178 T CB -0.304 68.319 68.868 -0.408 0.000 0.864 178 T HN 0.273 nan 8.240 nan 0.000 0.427 179 V N 1.217 121.035 119.914 -0.160 0.000 2.287 179 V HA -0.162 3.957 4.120 -0.003 0.000 0.248 179 V C 2.675 178.777 176.094 0.013 0.000 1.053 179 V CA 1.424 63.664 62.300 -0.101 0.000 1.027 179 V CB -0.733 31.009 31.823 -0.134 0.000 0.646 179 V HN 0.312 nan 8.190 nan 0.000 0.447 180 V N -0.311 119.618 119.914 0.026 0.000 2.295 180 V HA -0.247 3.871 4.120 -0.003 0.000 0.246 180 V C 2.255 178.434 176.094 0.141 0.000 1.049 180 V CA 2.085 64.421 62.300 0.060 0.000 1.024 180 V CB -0.513 31.333 31.823 0.039 0.000 0.648 180 V HN 0.430 nan 8.190 nan 0.000 0.447 181 L N -1.979 119.376 121.223 0.220 0.000 2.044 181 L HA -0.130 4.209 4.340 -0.003 0.000 0.205 181 L C 2.480 179.649 176.870 0.499 0.000 1.075 181 L CA 1.570 56.603 54.840 0.322 0.000 0.747 181 L CB -0.597 41.692 42.059 0.384 0.000 0.903 181 L HN 0.374 nan 8.230 nan 0.000 0.435 182 W N 0.535 121.932 121.300 0.161 0.000 2.363 182 W HA -0.165 4.491 4.660 -0.005 0.000 0.296 182 W C 3.076 179.693 176.519 0.163 0.000 1.212 182 W CA 1.300 58.722 57.345 0.128 0.000 1.260 182 W CB -1.188 28.241 29.460 -0.052 0.000 1.131 182 W HN 0.260 nan 8.180 nan 0.000 0.530 183 S N -0.296 115.595 115.700 0.318 0.000 2.474 183 S HA -0.019 4.449 4.470 -0.003 0.000 0.235 183 S C 1.892 176.611 174.600 0.198 0.000 0.997 183 S CA 1.063 59.382 58.200 0.199 0.000 0.949 183 S CB -0.640 62.626 63.200 0.110 0.000 0.766 183 S HN 0.110 nan 8.310 nan 0.000 0.517 184 A N 0.403 123.347 122.820 0.206 0.000 1.970 184 A HA 0.184 4.502 4.320 -0.003 0.000 0.216 184 A C 1.822 179.497 177.584 0.153 0.000 1.170 184 A CA 0.671 52.779 52.037 0.120 0.000 0.645 184 A CB -0.928 18.080 19.000 0.012 0.000 0.816 184 A HN 0.532 nan 8.150 nan 0.000 0.447 185 Y N 0.822 121.197 120.300 0.126 0.000 2.114 185 Y HA -0.166 4.385 4.550 0.001 0.000 0.282 185 Y C -0.117 175.981 175.900 0.329 0.000 1.165 185 Y CA 2.397 60.620 58.100 0.205 0.000 1.148 185 Y CB -1.433 37.008 38.460 -0.032 0.000 0.972 185 Y HN 0.331 nan 8.280 nan 0.000 0.504 186 P HA -0.123 nan 4.420 nan 0.000 0.220 186 P C 1.725 179.456 177.300 0.719 0.000 1.148 186 P CA 1.485 64.914 63.100 0.548 0.000 0.803 186 P CB -0.044 31.807 31.700 0.253 0.000 0.782 187 V N -0.082 120.098 119.914 0.445 0.000 2.379 187 V HA -0.159 3.960 4.120 -0.003 0.000 0.245 187 V C 2.725 178.970 176.094 0.251 0.000 1.044 187 V CA 1.446 63.941 62.300 0.325 0.000 1.036 187 V CB -1.127 30.812 31.823 0.193 0.000 0.664 187 V HN -0.065 nan 8.190 nan 0.000 0.453 188 V N -1.101 118.916 119.914 0.171 0.000 2.332 188 V HA -0.319 3.800 4.120 -0.003 0.000 0.248 188 V C 2.004 178.218 176.094 0.199 0.000 1.055 188 V CA 2.499 64.797 62.300 -0.003 0.000 1.038 188 V CB -0.748 30.831 31.823 -0.407 0.000 0.651 188 V HN 0.769 nan 8.190 nan 0.000 0.450 189 W N 0.072 121.557 121.300 0.308 0.000 2.355 189 W HA -0.197 4.460 4.660 -0.004 0.000 0.309 189 W C 2.268 178.935 176.519 0.246 0.000 1.206 189 W CA 1.641 59.243 57.345 0.428 0.000 1.284 189 W CB -0.186 29.655 29.460 0.634 0.000 1.145 189 W HN 0.199 nan 8.180 nan 0.000 0.502 190 L N 1.455 123.049 121.223 0.618 0.000 2.042 190 L HA -0.183 4.155 4.340 -0.003 0.000 0.210 190 L C 2.196 179.178 176.870 0.186 0.000 1.076 190 L CA 2.435 57.437 54.840 0.269 0.000 0.749 190 L CB -0.865 41.176 42.059 -0.030 0.000 0.893 190 L HN 0.318 nan 8.230 nan 0.000 0.432 191 I N -4.000 116.652 120.570 0.137 0.000 3.783 191 I HA 0.355 4.523 4.170 -0.003 0.000 0.310 191 I C 1.243 177.394 176.117 0.057 0.000 1.274 191 I CA 0.277 61.621 61.300 0.074 0.000 1.294 191 I CB -0.763 37.260 38.000 0.039 0.000 1.051 191 I HN 0.140 nan 8.210 nan 0.000 0.435 192 G N 0.686 109.515 108.800 0.048 0.000 2.641 192 G HA2 0.149 4.107 3.960 -0.003 0.000 0.239 192 G HA3 0.149 4.107 3.960 -0.003 0.000 0.239 192 G C 0.705 175.610 174.900 0.008 0.000 1.402 192 G CA 0.297 45.404 45.100 0.012 0.000 1.046 192 G HN 0.134 nan 8.290 nan 0.000 0.565 193 S N -0.889 114.819 115.700 0.013 0.000 2.400 193 S HA -0.126 4.342 4.470 -0.003 0.000 0.232 193 S C 2.063 176.652 174.600 -0.019 0.000 1.025 193 S CA 2.321 60.538 58.200 0.028 0.000 0.993 193 S CB -0.296 62.943 63.200 0.066 0.000 0.808 193 S HN 0.531 nan 8.310 nan 0.000 0.478 194 E N 0.303 120.340 120.200 -0.271 0.000 2.299 194 E HA 0.214 4.563 4.350 -0.003 0.000 0.193 194 E C 1.581 177.653 176.600 -0.880 0.000 0.998 194 E CA 0.793 56.772 56.400 -0.701 0.000 0.851 194 E CB -0.335 28.442 29.700 -1.538 0.000 0.795 194 E HN 0.571 nan 8.360 nan 0.000 0.492 195 G N 0.002 108.518 108.800 -0.473 0.000 2.930 195 G HA2 0.341 4.299 3.960 -0.003 0.000 0.209 195 G HA3 0.341 4.299 3.960 -0.003 0.000 0.209 195 G C 1.133 176.253 174.900 0.366 0.000 2.018 195 G CA 0.100 45.141 45.100 -0.098 0.000 0.751 195 G HN 0.206 nan 8.290 nan 0.000 0.770 196 A N -0.662 122.383 122.820 0.375 0.000 2.119 196 A HA 0.400 4.718 4.320 -0.003 0.000 0.217 196 A C 2.005 179.748 177.584 0.264 0.000 1.153 196 A CA 1.655 53.892 52.037 0.332 0.000 0.692 196 A CB -0.825 18.260 19.000 0.141 0.000 0.799 196 A HN 2.162 nan 8.150 nan 0.000 0.458 197 G N -0.850 108.066 108.800 0.193 0.000 2.198 197 G HA2 -0.290 3.669 3.960 -0.003 0.000 0.260 197 G HA3 -0.290 3.669 3.960 -0.003 0.000 0.260 197 G C 0.666 175.617 174.900 0.085 0.000 1.025 197 G CA 0.659 45.837 45.100 0.131 0.000 0.769 197 G HN 0.481 nan 8.290 nan 0.000 0.507 198 I N -0.765 119.847 120.570 0.070 0.000 2.339 198 I HA 0.030 4.198 4.170 -0.003 0.000 0.245 198 I C 1.375 177.506 176.117 0.024 0.000 1.096 198 I CA 0.624 61.949 61.300 0.041 0.000 1.408 198 I CB -0.069 37.949 38.000 0.031 0.000 1.092 198 I HN 0.072 nan 8.210 nan 0.000 0.423 199 V N 4.048 123.972 119.914 0.016 0.000 2.432 199 V HA 0.179 4.297 4.120 -0.003 0.000 0.271 199 V C -1.991 174.108 176.094 0.009 0.000 1.046 199 V CA -1.550 60.749 62.300 -0.002 0.000 0.945 199 V CB 0.295 32.099 31.823 -0.032 0.000 0.992 199 V HN 0.073 nan 8.190 nan 0.000 0.471 200 P HA 0.035 nan 4.420 nan 0.000 0.270 200 P C 0.793 178.122 177.300 0.048 0.000 1.223 200 P CA -0.369 62.751 63.100 0.033 0.000 0.785 200 P CB 0.959 32.681 31.700 0.037 0.000 0.923 201 L N 2.611 123.880 121.223 0.076 0.000 2.081 201 L HA -0.238 4.100 4.340 -0.003 0.000 0.212 201 L C 2.094 179.054 176.870 0.149 0.000 1.080 201 L CA 2.196 57.111 54.840 0.125 0.000 0.754 201 L CB -1.453 40.696 42.059 0.150 0.000 0.893 201 L HN 0.453 nan 8.230 nan 0.000 0.433 202 N N -0.093 118.695 118.700 0.147 0.000 2.120 202 N HA -0.238 4.500 4.740 -0.003 0.000 0.188 202 N C 1.705 177.303 175.510 0.146 0.000 1.024 202 N CA 2.223 55.399 53.050 0.209 0.000 0.852 202 N CB -0.806 37.806 38.487 0.208 0.000 1.003 202 N HN 0.335 nan 8.380 nan 0.000 0.424 203 I N 1.481 122.076 120.570 0.041 0.000 2.353 203 I HA -0.094 4.074 4.170 -0.003 0.000 0.248 203 I C 2.517 178.545 176.117 -0.149 0.000 1.119 203 I CA 0.805 62.052 61.300 -0.088 0.000 1.417 203 I CB -1.314 36.645 38.000 -0.068 0.000 1.078 203 I HN 0.357 nan 8.210 nan 0.000 0.421 204 E N 0.842 120.993 120.200 -0.082 0.000 2.077 204 E HA -0.209 4.140 4.350 -0.003 0.000 0.193 204 E C 2.011 178.559 176.600 -0.086 0.000 0.989 204 E CA 2.000 58.314 56.400 -0.144 0.000 0.800 204 E CB 0.133 29.806 29.700 -0.046 0.000 0.746 204 E HN 0.383 nan 8.360 nan 0.000 0.452 205 T N 1.577 116.166 114.554 0.058 0.000 2.746 205 T HA -0.172 4.177 4.350 -0.003 0.000 0.267 205 T C 1.754 176.471 174.700 0.029 0.000 1.039 205 T CA 1.146 63.334 62.100 0.146 0.000 1.142 205 T CB -0.311 68.677 68.868 0.199 0.000 0.866 205 T HN 0.150 nan 8.240 nan 0.000 0.444 206 L N 1.185 122.226 121.223 -0.304 0.000 1.989 206 L HA -0.043 4.295 4.340 -0.003 0.000 0.211 206 L C 2.151 178.801 176.870 -0.366 0.000 1.071 206 L CA 1.692 56.112 54.840 -0.700 0.000 0.749 206 L CB -0.876 40.447 42.059 -1.227 0.000 0.890 206 L HN 0.253 nan 8.230 nan 0.000 0.431 207 L N -1.791 119.245 121.223 -0.311 0.000 2.017 207 L HA -0.225 4.113 4.340 -0.003 0.000 0.208 207 L C 2.480 179.245 176.870 -0.175 0.000 1.073 207 L CA 1.273 55.943 54.840 -0.283 0.000 0.745 207 L CB -0.741 41.098 42.059 -0.367 0.000 0.894 207 L HN 0.194 nan 8.230 nan 0.000 0.432 208 F N -0.546 119.366 119.950 -0.063 0.000 2.216 208 F HA -0.238 4.289 4.527 0.000 0.000 0.300 208 F C 2.546 178.423 175.800 0.127 0.000 1.085 208 F CA 1.210 59.225 58.000 0.026 0.000 1.326 208 F CB -0.560 38.543 39.000 0.171 0.000 1.027 208 F HN 0.068 nan 8.300 nan 0.000 0.497 209 M N -0.591 119.181 119.600 0.287 0.000 2.086 209 M HA -0.179 4.300 4.480 -0.003 0.000 0.261 209 M C 2.093 178.457 176.300 0.106 0.000 1.067 209 M CA 1.652 57.091 55.300 0.230 0.000 1.116 209 M CB -0.334 32.365 32.600 0.166 0.000 1.348 209 M HN -0.010 nan 8.290 nan 0.000 0.407 210 V N 1.240 121.164 119.914 0.016 0.000 2.295 210 V HA -0.299 3.819 4.120 -0.003 0.000 0.246 210 V C 2.432 178.551 176.094 0.042 0.000 1.049 210 V CA 1.711 64.007 62.300 -0.008 0.000 1.024 210 V CB -0.708 31.067 31.823 -0.080 0.000 0.648 210 V HN 0.517 nan 8.190 nan 0.000 0.447 211 L N -0.355 120.887 121.223 0.031 0.000 2.017 211 L HA -0.195 4.143 4.340 -0.003 0.000 0.208 211 L C 2.433 179.440 176.870 0.227 0.000 1.073 211 L CA 1.746 56.616 54.840 0.051 0.000 0.745 211 L CB -0.794 41.107 42.059 -0.262 0.000 0.894 211 L HN 0.324 nan 8.230 nan 0.000 0.432 212 D N -0.304 120.281 120.400 0.309 0.000 2.104 212 D HA -0.157 4.482 4.640 -0.003 0.000 0.194 212 D C 2.322 178.761 176.300 0.233 0.000 0.994 212 D CA 1.216 55.433 54.000 0.362 0.000 0.830 212 D CB -0.271 40.815 40.800 0.476 0.000 0.959 212 D HN 0.074 nan 8.370 nan 0.000 0.452 213 V N 0.788 120.793 119.914 0.152 0.000 2.343 213 V HA -0.211 3.907 4.120 -0.003 0.000 0.247 213 V C 2.505 178.686 176.094 0.145 0.000 1.051 213 V CA 1.666 64.027 62.300 0.103 0.000 1.036 213 V CB -0.542 31.303 31.823 0.037 0.000 0.654 213 V HN 0.133 nan 8.190 nan 0.000 0.451 214 S N 0.489 116.278 115.700 0.148 0.000 2.370 214 S HA -0.189 4.279 4.470 -0.003 0.000 0.226 214 S C 2.102 176.847 174.600 0.241 0.000 1.033 214 S CA 1.538 59.840 58.200 0.169 0.000 1.011 214 S CB -0.485 62.799 63.200 0.139 0.000 0.852 214 S HN 0.663 nan 8.310 nan 0.000 0.457 215 A N 0.659 123.635 122.820 0.261 0.000 2.119 215 A HA 0.056 4.374 4.320 -0.003 0.000 0.216 215 A C 1.926 179.651 177.584 0.236 0.000 1.152 215 A CA 0.908 53.123 52.037 0.296 0.000 0.708 215 A CB -0.041 19.133 19.000 0.289 0.000 0.805 215 A HN 0.439 nan 8.150 nan 0.000 0.460 216 K N -1.521 119.027 120.400 0.245 0.000 2.363 216 K HA 0.181 4.500 4.320 -0.003 0.000 0.215 216 K C 1.684 178.512 176.600 0.380 0.000 1.179 216 K CA 0.768 57.204 56.287 0.248 0.000 0.856 216 K CB -0.076 32.553 32.500 0.215 0.000 1.371 216 K HN 0.122 nan 8.250 nan 0.000 0.455 217 V N 1.483 121.588 119.914 0.317 0.000 2.379 217 V HA -0.118 4.000 4.120 -0.003 0.000 0.245 217 V C 2.303 178.634 176.094 0.395 0.000 1.044 217 V CA 2.283 64.795 62.300 0.354 0.000 1.036 217 V CB -0.853 31.049 31.823 0.131 0.000 0.664 217 V HN 0.541 nan 8.190 nan 0.000 0.453 218 G N -0.579 108.394 108.800 0.289 0.000 2.433 218 G HA2 -0.319 3.640 3.960 -0.003 0.000 0.216 218 G HA3 -0.319 3.640 3.960 -0.003 0.000 0.216 218 G C 1.575 176.633 174.900 0.263 0.000 1.186 218 G CA 1.064 46.307 45.100 0.239 0.000 0.779 218 G HN 0.437 nan 8.290 nan 0.000 0.543 219 F N 2.390 122.425 119.950 0.141 0.000 2.063 219 F HA -0.102 4.422 4.527 -0.005 0.000 0.298 219 F C 2.635 178.470 175.800 0.058 0.000 1.109 219 F CA 2.107 60.166 58.000 0.099 0.000 1.212 219 F CB -0.547 38.534 39.000 0.135 0.000 0.973 219 F HN 0.129 nan 8.300 nan 0.000 0.480 220 G N 0.377 109.442 108.800 0.442 0.000 2.418 220 G HA2 -0.235 3.724 3.960 -0.003 0.000 0.217 220 G HA3 -0.235 3.724 3.960 -0.003 0.000 0.217 220 G C 1.785 176.611 174.900 -0.124 0.000 1.158 220 G CA 1.086 46.228 45.100 0.071 0.000 0.771 220 G HN 0.448 nan 8.290 nan 0.000 0.545 221 L N 0.005 121.354 121.223 0.208 0.000 2.012 221 L HA -0.067 4.271 4.340 -0.003 0.000 0.210 221 L C 2.877 179.762 176.870 0.025 0.000 1.073 221 L CA 0.854 55.812 54.840 0.197 0.000 0.748 221 L CB -0.345 41.870 42.059 0.260 0.000 0.891 221 L HN 0.215 nan 8.230 nan 0.000 0.431 222 I N -0.774 119.775 120.570 -0.036 0.000 2.142 222 I HA -0.317 3.851 4.170 -0.003 0.000 0.240 222 I C 2.460 178.454 176.117 -0.205 0.000 1.078 222 I CA 1.108 62.337 61.300 -0.119 0.000 1.343 222 I CB -0.283 37.615 38.000 -0.170 0.000 1.046 222 I HN 0.211 nan 8.210 nan 0.000 0.405 223 L N 0.709 121.745 121.223 -0.313 0.000 2.017 223 L HA -0.152 4.186 4.340 -0.003 0.000 0.208 223 L C 2.163 178.822 176.870 -0.351 0.000 1.073 223 L CA 1.915 56.530 54.840 -0.374 0.000 0.745 223 L CB -0.459 41.351 42.059 -0.415 0.000 0.894 223 L HN 0.141 nan 8.230 nan 0.000 0.432 224 L N -0.311 120.691 121.223 -0.368 0.000 2.478 224 L HA -0.028 4.311 4.340 -0.003 0.000 0.223 224 L C 2.383 179.170 176.870 -0.138 0.000 1.140 224 L CA 0.763 55.334 54.840 -0.448 0.000 0.842 224 L CB -0.457 41.177 42.059 -0.708 0.000 0.953 224 L HN 0.411 nan 8.230 nan 0.000 0.452 225 R N -0.867 119.600 120.500 -0.056 0.000 2.317 225 R HA 0.105 4.443 4.340 -0.003 0.000 0.208 225 R C 0.962 177.281 176.300 0.031 0.000 0.914 225 R CA -0.025 56.101 56.100 0.045 0.000 1.060 225 R CB 0.125 30.464 30.300 0.066 0.000 1.015 225 R HN 0.041 nan 8.270 nan 0.000 0.498 226 S N 0.409 116.092 115.700 -0.028 0.000 2.610 226 S HA 0.229 4.697 4.470 -0.003 0.000 0.273 226 S C 0.751 175.394 174.600 0.071 0.000 1.274 226 S CA -0.808 57.378 58.200 -0.024 0.000 1.023 226 S CB 1.250 64.385 63.200 -0.108 0.000 0.962 226 S HN 0.422 nan 8.310 nan 0.000 0.523 227 R N 2.242 122.782 120.500 0.067 0.000 2.276 227 R HA 0.061 4.399 4.340 -0.003 0.000 0.203 227 R C 2.102 178.495 176.300 0.155 0.000 1.017 227 R CA 0.847 57.033 56.100 0.143 0.000 1.010 227 R CB -0.420 29.895 30.300 0.024 0.000 0.900 227 R HN 0.684 nan 8.270 nan 0.000 0.469 228 A N 2.046 124.871 122.820 0.008 0.000 2.070 228 A HA -0.125 4.193 4.320 -0.003 0.000 0.220 228 A C 2.118 179.604 177.584 -0.163 0.000 1.159 228 A CA 1.082 53.075 52.037 -0.075 0.000 0.656 228 A CB -0.555 18.361 19.000 -0.141 0.000 0.800 228 A HN 0.474 nan 8.150 nan 0.000 0.453 229 I N -5.009 115.405 120.570 -0.260 0.000 3.251 229 I HA 0.204 4.372 4.170 -0.003 0.000 0.277 229 I C -0.040 175.943 176.117 -0.222 0.000 1.268 229 I CA -0.147 60.852 61.300 -0.502 0.000 1.449 229 I CB -0.193 37.378 38.000 -0.715 0.000 1.083 229 I HN 0.035 nan 8.210 nan 0.000 0.464 230 F N 2.476 122.426 119.950 0.000 0.000 2.396 230 F HA 0.624 5.149 4.527 -0.004 0.000 0.343 230 F C 1.312 177.145 175.800 0.055 0.000 1.104 230 F CA -0.302 57.729 58.000 0.052 0.000 1.161 230 F CB 1.026 40.044 39.000 0.031 0.000 1.146 230 F HN -0.072 nan 8.300 nan 0.000 0.522 231 G N 0.000 108.931 108.800 0.218 0.000 5.446 231 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 231 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 231 G CA 0.000 45.184 45.100 0.141 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925