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 3k4o_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLTILKLGGS ILSDKNVPYS IKWDNLERIA MEIKNALDYY KNQNKEIKLI DATA SEQUENCE LVHGGGAFGH PVAKKYLKIE DGKKIFINME KGFWEIQRAM RRFNNIIIDT DATA SEQUENCE LQSYDIPAVS IQPSSFVVFG DKLIFDTSAI KEMLKRNLVP VIHGDIVIDD DATA SEQUENCE KNGYRIISGD DIVPYLANEL KADLILYATD VDGVLIDNKP IKRIDKNNIY DATA SEQUENCE KILNYLSGSN SIDVTGGMKY KIEMIRKNKC RGFVFNGNKA NNIYKALLGE DATA SEQUENCE VEGTEIDFSE 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 0.000 176.258 176.300 -0.070 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 L N 4.024 125.204 121.223 -0.072 0.000 2.287 2 L HA 0.932 5.273 4.340 0.002 0.000 0.287 2 L C -1.023 175.786 176.870 -0.102 0.000 1.022 2 L CA 0.636 55.425 54.840 -0.086 0.000 0.814 2 L CB 1.856 43.870 42.059 -0.075 0.000 1.217 2 L HN 0.772 nan 8.230 nan 0.000 0.420 3 T N 6.364 120.849 114.554 -0.115 0.000 2.841 3 T HA 0.618 4.970 4.350 0.002 0.000 0.283 3 T C -0.340 174.296 174.700 -0.108 0.000 1.000 3 T CA -0.186 61.839 62.100 -0.124 0.000 0.977 3 T CB 1.125 69.912 68.868 -0.135 0.000 0.979 3 T HN 0.435 nan 8.240 nan 0.000 0.446 4 I N 3.766 124.264 120.570 -0.120 0.000 2.382 4 I HA 0.387 4.559 4.170 0.002 0.000 0.286 4 I C -0.978 175.067 176.117 -0.120 0.000 1.002 4 I CA -0.934 60.302 61.300 -0.107 0.000 1.135 4 I CB 1.566 39.495 38.000 -0.118 0.000 1.288 4 I HN 0.304 nan 8.210 nan 0.000 0.448 5 L N 7.714 128.897 121.223 -0.066 0.000 2.280 5 L HA 0.492 4.833 4.340 0.002 0.000 0.287 5 L C -0.357 176.501 176.870 -0.021 0.000 1.023 5 L CA -0.460 54.362 54.840 -0.030 0.000 0.819 5 L CB 1.031 43.108 42.059 0.031 0.000 1.212 5 L HN 0.400 nan 8.230 nan 0.000 0.420 6 K N 5.560 125.929 120.400 -0.052 0.000 2.253 6 K HA 0.467 4.788 4.320 0.002 0.000 0.277 6 K C -1.301 175.330 176.600 0.051 0.000 1.053 6 K CA -0.135 56.158 56.287 0.010 0.000 0.892 6 K CB 0.494 33.008 32.500 0.022 0.000 1.102 6 K HN 0.754 nan 8.250 nan 0.000 0.469 7 L N 5.038 126.309 121.223 0.079 0.000 2.328 7 L HA 0.396 4.737 4.340 0.002 0.000 0.280 7 L C 0.780 177.711 176.870 0.102 0.000 1.111 7 L CA -0.560 54.322 54.840 0.071 0.000 0.909 7 L CB 0.615 42.710 42.059 0.060 0.000 1.277 7 L HN 0.890 nan 8.230 nan 0.000 0.433 8 G N 0.828 109.677 108.800 0.080 0.000 3.019 8 G HA2 0.672 4.633 3.960 0.002 0.000 0.152 8 G HA3 0.672 4.633 3.960 0.002 0.000 0.152 8 G C 0.483 175.424 174.900 0.069 0.000 1.320 8 G CA 0.020 45.179 45.100 0.098 0.000 1.013 8 G HN 0.717 nan 8.290 nan 0.000 0.593 9 G N -0.347 108.484 108.800 0.052 0.000 2.627 9 G HA2 -0.103 3.858 3.960 0.002 0.000 0.312 9 G HA3 -0.103 3.858 3.960 0.002 0.000 0.312 9 G C 0.977 175.906 174.900 0.049 0.000 1.299 9 G CA 1.888 47.007 45.100 0.032 0.000 0.989 9 G HN 2.030 nan 8.290 nan 0.000 0.547 10 S N -0.209 115.513 115.700 0.037 0.000 2.711 10 S HA 0.446 4.918 4.470 0.002 0.000 0.247 10 S C 1.767 176.395 174.600 0.047 0.000 1.079 10 S CA 0.675 58.901 58.200 0.043 0.000 1.050 10 S CB -0.136 63.075 63.200 0.018 0.000 0.885 10 S HN 1.443 nan 8.310 nan 0.000 0.498 11 I N -1.787 118.813 120.570 0.051 0.000 2.614 11 I HA 0.075 4.246 4.170 0.002 0.000 0.258 11 I C 1.353 177.500 176.117 0.051 0.000 1.189 11 I CA 1.073 62.400 61.300 0.045 0.000 1.462 11 I CB -0.285 37.736 38.000 0.036 0.000 1.092 11 I HN 0.312 nan 8.210 nan 0.000 0.442 12 L N -0.148 121.124 121.223 0.082 0.000 2.609 12 L HA 0.303 4.644 4.340 0.002 0.000 0.230 12 L C 0.817 177.766 176.870 0.132 0.000 1.087 12 L CA 0.034 54.930 54.840 0.095 0.000 0.874 12 L CB 0.284 42.415 42.059 0.120 0.000 1.114 12 L HN 0.300 nan 8.230 nan 0.000 0.488 13 S N -0.740 115.026 115.700 0.110 0.000 2.542 13 S HA 0.200 4.671 4.470 0.002 0.000 0.276 13 S C -1.831 172.768 174.600 -0.002 0.000 1.148 13 S CA -0.766 57.456 58.200 0.037 0.000 0.886 13 S CB 1.811 64.992 63.200 -0.032 0.000 1.109 13 S HN 0.074 nan 8.310 nan 0.000 0.458 14 D N 3.182 123.564 120.400 -0.031 0.000 2.380 14 D HA 0.268 4.909 4.640 0.002 0.000 0.230 14 D C 1.051 177.301 176.300 -0.085 0.000 1.154 14 D CA -0.316 53.659 54.000 -0.042 0.000 0.859 14 D CB 0.976 41.755 40.800 -0.034 0.000 1.045 14 D HN 0.445 nan 8.370 nan 0.000 0.495 15 K N 2.919 123.273 120.400 -0.076 0.000 2.218 15 K HA -0.149 4.172 4.320 0.002 0.000 0.205 15 K C 1.174 177.695 176.600 -0.132 0.000 1.046 15 K CA 0.785 57.010 56.287 -0.103 0.000 0.933 15 K CB 0.104 32.557 32.500 -0.078 0.000 0.728 15 K HN 0.507 nan 8.250 nan 0.000 0.454 16 N N 0.537 119.172 118.700 -0.108 0.000 2.135 16 N HA -0.078 4.663 4.740 0.002 0.000 0.186 16 N C 0.459 175.891 175.510 -0.130 0.000 1.027 16 N CA 0.496 53.482 53.050 -0.107 0.000 0.849 16 N CB 0.011 38.453 38.487 -0.076 0.000 1.002 16 N HN -0.079 nan 8.380 nan 0.000 0.425 17 V N 5.282 125.121 119.914 -0.124 0.000 2.405 17 V HA 0.137 4.258 4.120 0.002 0.000 0.264 17 V C -2.008 173.948 176.094 -0.230 0.000 1.048 17 V CA -1.466 60.754 62.300 -0.133 0.000 0.966 17 V CB 0.839 32.615 31.823 -0.077 0.000 1.015 17 V HN 0.117 nan 8.190 nan 0.000 0.477 18 P HA -0.056 nan 4.420 nan 0.000 0.261 18 P C -0.416 176.526 177.300 -0.596 0.000 1.183 18 P CA 0.468 63.208 63.100 -0.599 0.000 0.761 18 P CB 0.039 31.424 31.700 -0.526 0.000 0.785 19 Y N -0.493 119.438 120.300 -0.616 0.000 4.079 19 Y HA -0.253 4.298 4.550 0.002 0.000 0.223 19 Y C 1.080 176.687 175.900 -0.488 0.000 1.155 19 Y CA 0.962 58.420 58.100 -1.070 0.000 1.805 19 Y CB -3.089 34.900 38.460 -0.786 0.000 1.571 19 Y HN 0.467 nan 8.280 nan 0.000 0.654 20 S N 0.321 115.890 115.700 -0.219 0.000 2.580 20 S HA 0.712 5.183 4.470 0.002 0.000 0.274 20 S C -0.065 174.549 174.600 0.024 0.000 1.329 20 S CA -0.720 57.457 58.200 -0.039 0.000 1.036 20 S CB 1.735 64.900 63.200 -0.058 0.000 0.919 20 S HN 0.237 nan 8.310 nan 0.000 0.515 21 I N 1.914 122.470 120.570 -0.023 0.000 2.499 21 I HA 0.295 4.466 4.170 0.002 0.000 0.288 21 I C -0.193 175.758 176.117 -0.276 0.000 1.048 21 I CA -0.545 60.608 61.300 -0.244 0.000 1.062 21 I CB 2.161 39.691 38.000 -0.783 0.000 1.238 21 I HN 0.806 nan 8.210 nan 0.000 0.426 22 K N 5.398 125.710 120.400 -0.147 0.000 2.187 22 K HA 0.104 4.426 4.320 0.002 0.000 0.242 22 K C 0.427 177.028 176.600 0.001 0.000 1.179 22 K CA -0.125 56.151 56.287 -0.019 0.000 1.097 22 K CB 0.256 32.769 32.500 0.022 0.000 1.634 22 K HN 0.527 nan 8.250 nan 0.000 0.335 23 W N 1.096 122.449 121.300 0.088 0.000 2.318 23 W HA -0.263 4.398 4.660 0.002 0.000 0.313 23 W C 1.848 178.407 176.519 0.067 0.000 1.221 23 W CA 1.375 58.767 57.345 0.079 0.000 1.266 23 W CB -0.248 29.257 29.460 0.075 0.000 1.150 23 W HN 0.569 nan 8.180 nan 0.000 0.496 24 D N -0.428 120.149 120.400 0.296 0.000 2.123 24 D HA -0.219 4.422 4.640 0.002 0.000 0.196 24 D C 1.804 178.179 176.300 0.125 0.000 0.992 24 D CA 1.707 55.818 54.000 0.185 0.000 0.833 24 D CB -0.517 40.367 40.800 0.140 0.000 0.954 24 D HN 0.124 nan 8.370 nan 0.000 0.455 25 N N -0.874 117.887 118.700 0.100 0.000 2.106 25 N HA -0.144 4.597 4.740 0.002 0.000 0.188 25 N C 1.850 177.385 175.510 0.043 0.000 1.029 25 N CA 0.572 53.658 53.050 0.062 0.000 0.848 25 N CB -0.055 38.463 38.487 0.051 0.000 1.007 25 N HN 0.137 nan 8.380 nan 0.000 0.423 26 L N 2.053 123.302 121.223 0.043 0.000 2.042 26 L HA -0.148 4.193 4.340 0.002 0.000 0.210 26 L C 1.736 178.621 176.870 0.026 0.000 1.076 26 L CA 1.755 56.602 54.840 0.010 0.000 0.749 26 L CB -0.513 41.531 42.059 -0.024 0.000 0.893 26 L HN 0.158 nan 8.230 nan 0.000 0.432 27 E N -0.746 119.511 120.200 0.095 0.000 2.106 27 E HA -0.236 4.115 4.350 0.002 0.000 0.192 27 E C 2.272 178.794 176.600 -0.129 0.000 0.984 27 E CA 1.006 57.447 56.400 0.067 0.000 0.806 27 E CB -0.220 29.622 29.700 0.236 0.000 0.750 27 E HN 0.493 nan 8.360 nan 0.000 0.458 28 R N 1.131 121.605 120.500 -0.043 0.000 2.075 28 R HA -0.106 4.235 4.340 0.002 0.000 0.232 28 R C 2.258 178.504 176.300 -0.090 0.000 1.126 28 R CA 0.995 57.057 56.100 -0.064 0.000 0.963 28 R CB -0.158 30.142 30.300 -0.000 0.000 0.858 28 R HN 0.127 nan 8.270 nan 0.000 0.435 29 I N 0.982 121.520 120.570 -0.053 0.000 2.226 29 I HA -0.253 3.918 4.170 0.002 0.000 0.245 29 I C 2.579 178.643 176.117 -0.087 0.000 1.100 29 I CA 1.352 62.634 61.300 -0.030 0.000 1.374 29 I CB -0.375 37.622 38.000 -0.005 0.000 1.057 29 I HN 0.315 nan 8.210 nan 0.000 0.413 30 A N 0.493 123.206 122.820 -0.178 0.000 1.902 30 A HA -0.229 4.092 4.320 0.002 0.000 0.217 30 A C 2.352 179.697 177.584 -0.398 0.000 1.181 30 A CA 1.610 53.491 52.037 -0.261 0.000 0.623 30 A CB -0.567 18.244 19.000 -0.314 0.000 0.818 30 A HN 0.333 nan 8.150 nan 0.000 0.443 31 M N -0.817 118.447 119.600 -0.561 0.000 2.080 31 M HA -0.204 4.277 4.480 0.002 0.000 0.260 31 M C 2.086 178.306 176.300 -0.133 0.000 1.068 31 M CA 1.911 56.968 55.300 -0.404 0.000 1.109 31 M CB -0.488 31.938 32.600 -0.289 0.000 1.342 31 M HN 0.489 nan 8.290 nan 0.000 0.405 32 E N 0.366 120.524 120.200 -0.071 0.000 2.110 32 E HA -0.159 4.192 4.350 0.002 0.000 0.193 32 E C 1.934 178.619 176.600 0.142 0.000 0.988 32 E CA 1.138 57.570 56.400 0.055 0.000 0.804 32 E CB -0.174 29.581 29.700 0.092 0.000 0.745 32 E HN 0.537 nan 8.360 nan 0.000 0.458 33 I N 1.098 121.711 120.570 0.071 0.000 2.226 33 I HA -0.262 3.909 4.170 0.002 0.000 0.245 33 I C 2.485 178.667 176.117 0.109 0.000 1.100 33 I CA 0.942 62.294 61.300 0.087 0.000 1.374 33 I CB -0.141 37.884 38.000 0.042 0.000 1.057 33 I HN -0.007 nan 8.210 nan 0.000 0.413 34 K N 1.552 121.999 120.400 0.078 0.000 2.026 34 K HA -0.164 4.157 4.320 0.002 0.000 0.208 34 K C 1.776 178.469 176.600 0.155 0.000 1.048 34 K CA 1.654 58.008 56.287 0.111 0.000 0.929 34 K CB -0.366 32.202 32.500 0.113 0.000 0.713 34 K HN 0.168 nan 8.250 nan 0.000 0.439 35 N N 0.612 119.399 118.700 0.146 0.000 2.094 35 N HA -0.168 4.574 4.740 0.002 0.000 0.191 35 N C 1.617 177.383 175.510 0.426 0.000 1.023 35 N CA 1.646 54.804 53.050 0.179 0.000 0.857 35 N CB -0.568 37.896 38.487 -0.038 0.000 1.013 35 N HN 0.367 nan 8.380 nan 0.000 0.426 36 A N 1.098 124.212 122.820 0.490 0.000 1.898 36 A HA -0.010 4.311 4.320 0.002 0.000 0.216 36 A C 2.392 180.246 177.584 0.450 0.000 1.181 36 A CA 0.801 53.106 52.037 0.447 0.000 0.620 36 A CB -0.687 18.453 19.000 0.234 0.000 0.819 36 A HN 0.211 nan 8.150 nan 0.000 0.442 37 L N -0.490 120.903 121.223 0.283 0.000 2.083 37 L HA -0.188 4.154 4.340 0.002 0.000 0.209 37 L C 1.991 179.009 176.870 0.247 0.000 1.083 37 L CA 1.345 56.315 54.840 0.216 0.000 0.752 37 L CB -0.632 41.498 42.059 0.118 0.000 0.899 37 L HN 0.311 nan 8.230 nan 0.000 0.433 38 D N -0.882 119.663 120.400 0.241 0.000 2.117 38 D HA -0.216 4.426 4.640 0.002 0.000 0.198 38 D C 1.878 178.308 176.300 0.218 0.000 0.982 38 D CA 1.099 55.216 54.000 0.195 0.000 0.828 38 D CB -0.177 40.725 40.800 0.169 0.000 0.967 38 D HN 0.271 nan 8.370 nan 0.000 0.464 39 Y N 0.618 121.029 120.300 0.185 0.000 2.097 39 Y HA -0.340 4.211 4.550 0.002 0.000 0.282 39 Y C 2.150 178.076 175.900 0.044 0.000 1.152 39 Y CA 1.682 59.852 58.100 0.117 0.000 1.136 39 Y CB -0.701 37.841 38.460 0.136 0.000 0.975 39 Y HN -0.036 nan 8.280 nan 0.000 0.498 40 Y N 0.658 121.014 120.300 0.094 0.000 2.165 40 Y HA -0.284 4.268 4.550 0.002 0.000 0.286 40 Y C 2.726 178.580 175.900 -0.075 0.000 1.155 40 Y CA 2.239 60.328 58.100 -0.019 0.000 1.164 40 Y CB -0.531 37.964 38.460 0.060 0.000 0.978 40 Y HN 0.127 nan 8.280 nan 0.000 0.513 41 K N 0.137 120.611 120.400 0.125 0.000 2.057 41 K HA -0.196 4.125 4.320 0.002 0.000 0.207 41 K C 1.661 178.250 176.600 -0.020 0.000 1.049 41 K CA 1.666 57.986 56.287 0.055 0.000 0.931 41 K CB -0.103 32.436 32.500 0.065 0.000 0.714 41 K HN 0.278 nan 8.250 nan 0.000 0.440 42 N N 0.702 119.362 118.700 -0.066 0.000 2.244 42 N HA -0.118 4.623 4.740 0.002 0.000 0.183 42 N C 1.341 176.746 175.510 -0.175 0.000 1.016 42 N CA 0.899 53.886 53.050 -0.106 0.000 0.866 42 N CB -0.039 38.385 38.487 -0.104 0.000 0.980 42 N HN 0.278 nan 8.380 nan 0.000 0.430 43 Q N 0.875 120.494 119.800 -0.302 0.000 2.415 43 Q HA 0.103 4.445 4.340 0.002 0.000 0.206 43 Q C -0.201 175.703 176.000 -0.161 0.000 0.946 43 Q CA -0.120 55.494 55.803 -0.314 0.000 0.951 43 Q CB -0.316 28.080 28.738 -0.570 0.000 1.026 43 Q HN 0.262 nan 8.270 nan 0.000 0.510 44 N N 1.431 120.075 118.700 -0.094 0.000 2.710 44 N HA -0.178 4.564 4.740 0.002 0.000 0.249 44 N C -0.905 174.601 175.510 -0.006 0.000 1.059 44 N CA 0.980 54.009 53.050 -0.034 0.000 0.720 44 N CB -0.591 37.876 38.487 -0.034 0.000 0.983 44 N HN 0.344 nan 8.380 nan 0.000 0.544 45 K N 1.040 121.455 120.400 0.025 0.000 2.244 45 K HA 0.289 4.610 4.320 0.002 0.000 0.260 45 K C 0.046 176.768 176.600 0.205 0.000 0.951 45 K CA -0.479 55.873 56.287 0.108 0.000 0.826 45 K CB 1.589 34.152 32.500 0.105 0.000 1.108 45 K HN 0.115 nan 8.250 nan 0.000 0.433 46 E N 2.565 122.841 120.200 0.126 0.000 2.338 46 E HA 0.249 4.601 4.350 0.002 0.000 0.272 46 E C -0.583 176.033 176.600 0.026 0.000 1.029 46 E CA -0.083 56.358 56.400 0.069 0.000 0.872 46 E CB 1.113 30.831 29.700 0.030 0.000 1.015 46 E HN 0.392 nan 8.360 nan 0.000 0.417 47 I N 2.176 122.697 120.570 -0.082 0.000 2.586 47 I HA 0.230 4.402 4.170 0.002 0.000 0.288 47 I C -1.415 174.599 176.117 -0.172 0.000 1.147 47 I CA -0.651 60.504 61.300 -0.242 0.000 1.047 47 I CB 1.120 38.694 38.000 -0.711 0.000 1.244 47 I HN 0.368 nan 8.210 nan 0.000 0.429 48 K N 6.986 127.304 120.400 -0.136 0.000 2.159 48 K HA 0.620 4.941 4.320 0.002 0.000 0.266 48 K C -1.390 175.145 176.600 -0.108 0.000 0.975 48 K CA -0.736 55.494 56.287 -0.094 0.000 0.865 48 K CB 2.360 34.821 32.500 -0.066 0.000 1.087 48 K HN 0.391 nan 8.250 nan 0.000 0.446 49 L N 4.072 125.246 121.223 -0.082 0.000 2.408 49 L HA 0.554 4.896 4.340 0.002 0.000 0.268 49 L C -1.538 175.309 176.870 -0.037 0.000 0.986 49 L CA -0.456 54.340 54.840 -0.073 0.000 0.820 49 L CB 1.518 43.531 42.059 -0.077 0.000 1.303 49 L HN 0.598 nan 8.230 nan 0.000 0.411 50 I N 5.551 126.101 120.570 -0.034 0.000 2.465 50 I HA 0.433 4.604 4.170 0.002 0.000 0.291 50 I C -0.927 175.189 176.117 -0.001 0.000 1.014 50 I CA -0.595 60.700 61.300 -0.009 0.000 1.093 50 I CB 1.877 39.869 38.000 -0.012 0.000 1.267 50 I HN 0.467 nan 8.210 nan 0.000 0.431 51 L N 6.522 127.760 121.223 0.025 0.000 2.325 51 L HA 0.709 5.051 4.340 0.002 0.000 0.278 51 L C -0.762 176.143 176.870 0.059 0.000 1.023 51 L CA -0.972 53.893 54.840 0.041 0.000 0.811 51 L CB 2.049 44.140 42.059 0.054 0.000 1.249 51 L HN 0.246 nan 8.230 nan 0.000 0.431 52 V N 1.106 121.056 119.914 0.060 0.000 2.709 52 V HA 0.507 4.628 4.120 0.002 0.000 0.308 52 V C -1.048 175.110 176.094 0.107 0.000 1.062 52 V CA -0.660 61.669 62.300 0.049 0.000 0.901 52 V CB 1.913 33.759 31.823 0.038 0.000 1.003 52 V HN 0.962 nan 8.190 nan 0.000 0.425 53 H N 1.244 120.346 119.070 0.054 0.000 2.961 53 H HA 0.859 5.416 4.556 0.002 0.000 0.371 53 H C -0.067 175.337 175.328 0.127 0.000 1.190 53 H CA -0.185 55.896 56.048 0.055 0.000 1.138 53 H CB 1.690 31.415 29.762 -0.062 0.000 1.816 53 H HN 0.783 nan 8.280 nan 0.000 0.551 54 G N -0.509 108.474 108.800 0.306 0.000 2.543 54 G HA2 0.386 4.347 3.960 0.002 0.000 0.290 54 G HA3 0.386 4.347 3.960 0.002 0.000 0.290 54 G C 0.844 176.019 174.900 0.459 0.000 1.310 54 G CA -0.701 44.560 45.100 0.269 0.000 1.025 54 G HN 0.944 nan 8.290 nan 0.000 0.502 55 G N -1.335 107.621 108.800 0.259 0.000 2.572 55 G HA2 0.383 4.344 3.960 0.002 0.000 0.216 55 G HA3 0.383 4.344 3.960 0.002 0.000 0.216 55 G C 1.300 176.228 174.900 0.047 0.000 1.133 55 G CA 0.992 46.219 45.100 0.212 0.000 0.791 55 G HN 1.755 nan 8.290 nan 0.000 0.538 56 G N 0.292 109.156 108.800 0.107 0.000 2.594 56 G HA2 -0.016 3.945 3.960 0.002 0.000 0.297 56 G HA3 -0.016 3.945 3.960 0.002 0.000 0.297 56 G C 1.322 176.151 174.900 -0.119 0.000 1.273 56 G CA 1.048 46.117 45.100 -0.052 0.000 0.974 56 G HN 1.265 nan 8.290 nan 0.000 0.552 57 A N -0.830 121.848 122.820 -0.237 0.000 2.252 57 A HA 0.584 4.905 4.320 0.002 0.000 0.207 57 A C 1.774 179.044 177.584 -0.525 0.000 1.194 57 A CA 1.654 53.482 52.037 -0.349 0.000 0.809 57 A CB -0.343 18.413 19.000 -0.406 0.000 0.814 57 A HN 0.573 nan 8.150 nan 0.000 0.482 58 F N -1.178 118.548 119.950 -0.374 0.000 2.399 58 F HA 0.204 4.733 4.527 0.002 0.000 0.282 58 F C 2.478 178.219 175.800 -0.099 0.000 1.027 58 F CA 0.914 58.810 58.000 -0.174 0.000 1.333 58 F CB -0.601 38.252 39.000 -0.246 0.000 1.132 58 F HN 0.270 nan 8.300 nan 0.000 0.590 59 G N -0.416 108.412 108.800 0.047 0.000 2.616 59 G HA2 -0.179 3.782 3.960 0.002 0.000 0.215 59 G HA3 -0.179 3.782 3.960 0.002 0.000 0.215 59 G C 1.443 176.294 174.900 -0.082 0.000 1.284 59 G CA 0.784 45.853 45.100 -0.052 0.000 0.823 59 G HN 0.263 nan 8.290 nan 0.000 0.569 60 H N 1.736 120.796 119.070 -0.017 0.000 2.325 60 H HA -0.111 4.447 4.556 0.002 0.000 0.293 60 H C 0.514 175.807 175.328 -0.058 0.000 1.106 60 H CA 2.209 58.238 56.048 -0.031 0.000 1.247 60 H CB -1.560 28.171 29.762 -0.052 0.000 1.359 60 H HN 0.254 nan 8.280 nan 0.000 0.488 61 P HA -0.118 nan 4.420 nan 0.000 0.216 61 P C 1.958 179.231 177.300 -0.044 0.000 1.150 61 P CA 0.997 64.029 63.100 -0.112 0.000 0.837 61 P CB 0.054 31.553 31.700 -0.335 0.000 0.786 62 V N -0.309 119.613 119.914 0.015 0.000 2.446 62 V HA -0.113 4.008 4.120 0.002 0.000 0.244 62 V C 2.425 178.626 176.094 0.179 0.000 1.039 62 V CA 1.881 64.242 62.300 0.101 0.000 1.045 62 V CB -1.626 30.262 31.823 0.109 0.000 0.681 62 V HN 0.064 nan 8.190 nan 0.000 0.459 63 A N 0.079 122.991 122.820 0.153 0.000 1.940 63 A HA -0.264 4.057 4.320 0.002 0.000 0.219 63 A C 2.230 179.959 177.584 0.243 0.000 1.176 63 A CA 2.017 54.212 52.037 0.263 0.000 0.631 63 A CB -0.490 18.636 19.000 0.211 0.000 0.814 63 A HN 0.542 nan 8.150 nan 0.000 0.446 64 K N -0.051 120.415 120.400 0.111 0.000 2.113 64 K HA -0.209 4.112 4.320 0.002 0.000 0.208 64 K C 1.848 178.424 176.600 -0.041 0.000 1.047 64 K CA 1.827 58.126 56.287 0.021 0.000 0.928 64 K CB -0.217 32.275 32.500 -0.014 0.000 0.716 64 K HN 0.521 nan 8.250 nan 0.000 0.446 65 K N -0.288 120.057 120.400 -0.093 0.000 2.283 65 K HA -0.131 4.190 4.320 0.002 0.000 0.202 65 K C 0.926 177.237 176.600 -0.482 0.000 1.048 65 K CA 1.158 57.252 56.287 -0.322 0.000 0.948 65 K CB 0.020 32.235 32.500 -0.476 0.000 0.742 65 K HN 0.238 nan 8.250 nan 0.000 0.458 66 Y N 0.229 120.571 120.300 0.070 0.000 2.555 66 Y HA 0.280 4.831 4.550 0.002 0.000 0.259 66 Y C 0.194 176.144 175.900 0.084 0.000 1.179 66 Y CA -0.393 57.782 58.100 0.125 0.000 1.230 66 Y CB 0.433 39.017 38.460 0.206 0.000 1.146 66 Y HN -0.136 nan 8.280 nan 0.000 0.526 67 L N 1.415 122.644 121.223 0.009 0.000 2.325 67 L HA 0.534 4.876 4.340 0.002 0.000 0.278 67 L C -0.406 176.387 176.870 -0.129 0.000 1.023 67 L CA -0.746 53.971 54.840 -0.206 0.000 0.811 67 L CB 1.441 43.334 42.059 -0.277 0.000 1.249 67 L HN -0.106 nan 8.230 nan 0.000 0.431 68 K N 3.372 123.689 120.400 -0.137 0.000 2.512 68 K HA 0.559 4.880 4.320 0.002 0.000 0.263 68 K C -1.342 175.209 176.600 -0.082 0.000 0.966 68 K CA -0.691 55.548 56.287 -0.080 0.000 0.851 68 K CB 2.850 35.329 32.500 -0.034 0.000 1.395 68 K HN 0.279 nan 8.250 nan 0.000 0.440 69 I N 1.778 122.314 120.570 -0.058 0.000 2.355 69 I HA 0.306 4.477 4.170 0.002 0.000 0.288 69 I C -0.132 175.968 176.117 -0.028 0.000 0.999 69 I CA -0.382 60.889 61.300 -0.048 0.000 1.163 69 I CB 1.271 39.243 38.000 -0.047 0.000 1.316 69 I HN 0.583 nan 8.210 nan 0.000 0.454 70 E N 5.267 125.456 120.200 -0.019 0.000 2.224 70 E HA 0.220 4.572 4.350 0.002 0.000 0.265 70 E C -0.595 176.003 176.600 -0.003 0.000 0.878 70 E CA -0.375 56.021 56.400 -0.006 0.000 0.759 70 E CB 1.032 30.735 29.700 0.005 0.000 1.164 70 E HN 0.526 nan 8.360 nan 0.000 0.414 71 D N 3.636 124.034 120.400 -0.003 0.000 2.689 71 D HA -0.182 4.459 4.640 0.002 0.000 0.237 71 D C 0.353 176.651 176.300 -0.004 0.000 1.148 71 D CA 1.794 55.793 54.000 -0.002 0.000 0.656 71 D CB -1.241 39.562 40.800 0.004 0.000 1.050 71 D HN 0.945 nan 8.370 nan 0.000 0.426 72 G N 0.553 109.347 108.800 -0.009 0.000 2.366 72 G HA2 -0.274 3.687 3.960 0.002 0.000 0.299 72 G HA3 -0.274 3.687 3.960 0.002 0.000 0.299 72 G C -0.060 174.833 174.900 -0.011 0.000 1.020 72 G CA 0.921 46.013 45.100 -0.012 0.000 1.026 72 G HN 0.484 nan 8.290 nan 0.000 0.512 73 K N -0.664 119.728 120.400 -0.014 0.000 2.546 73 K HA 0.328 4.650 4.320 0.002 0.000 0.264 73 K C -0.070 176.513 176.600 -0.029 0.000 0.937 73 K CA -0.893 55.386 56.287 -0.012 0.000 0.833 73 K CB 1.671 34.173 32.500 0.004 0.000 1.378 73 K HN 0.239 nan 8.250 nan 0.000 0.432 74 K N 1.528 121.904 120.400 -0.040 0.000 2.249 74 K HA 0.465 4.786 4.320 0.002 0.000 0.280 74 K C -0.162 176.392 176.600 -0.076 0.000 1.033 74 K CA -0.281 55.951 56.287 -0.092 0.000 0.946 74 K CB 0.868 33.294 32.500 -0.124 0.000 1.005 74 K HN 0.487 nan 8.250 nan 0.000 0.469 75 I N 2.835 123.335 120.570 -0.117 0.000 2.644 75 I HA 0.288 4.459 4.170 0.002 0.000 0.291 75 I C -1.413 174.673 176.117 -0.052 0.000 1.180 75 I CA -0.921 60.367 61.300 -0.020 0.000 1.040 75 I CB 1.073 39.098 38.000 0.042 0.000 1.255 75 I HN 0.419 nan 8.210 nan 0.000 0.422 76 F N 7.548 127.598 119.950 0.166 0.000 2.396 76 F HA 0.523 5.051 4.527 0.002 0.000 0.343 76 F C 0.504 176.419 175.800 0.191 0.000 1.104 76 F CA -0.161 57.950 58.000 0.184 0.000 1.161 76 F CB 1.185 40.325 39.000 0.234 0.000 1.146 76 F HN 0.251 nan 8.300 nan 0.000 0.522 77 I N -0.400 120.388 120.570 0.362 0.000 3.108 77 I HA 0.516 4.687 4.170 0.002 0.000 0.312 77 I C -0.154 176.148 176.117 0.309 0.000 1.095 77 I CA -1.200 60.263 61.300 0.272 0.000 1.000 77 I CB 1.786 39.892 38.000 0.177 0.000 1.229 77 I HN 0.500 nan 8.210 nan 0.000 0.454 78 N N 2.306 121.147 118.700 0.235 0.000 2.708 78 N HA -0.168 4.573 4.740 0.002 0.000 0.251 78 N C 0.636 176.240 175.510 0.156 0.000 1.017 78 N CA 0.779 53.968 53.050 0.231 0.000 0.742 78 N CB -0.576 38.094 38.487 0.305 0.000 0.943 78 N HN 0.654 nan 8.380 nan 0.000 0.539 79 M N -0.104 119.519 119.600 0.038 0.000 2.630 79 M HA -0.069 4.412 4.480 0.002 0.000 0.254 79 M C 1.943 178.174 176.300 -0.115 0.000 1.092 79 M CA 0.962 56.145 55.300 -0.195 0.000 1.087 79 M CB -0.443 31.856 32.600 -0.502 0.000 1.453 79 M HN 0.275 nan 8.290 nan 0.000 0.509 80 E N 0.076 120.272 120.200 -0.007 0.000 2.338 80 E HA -0.162 4.189 4.350 0.002 0.000 0.197 80 E C 1.295 177.910 176.600 0.025 0.000 1.007 80 E CA 0.976 57.384 56.400 0.013 0.000 0.849 80 E CB -0.132 29.590 29.700 0.038 0.000 0.774 80 E HN 0.317 nan 8.360 nan 0.000 0.506 81 K N 0.010 120.412 120.400 0.003 0.000 2.344 81 K HA 0.184 4.505 4.320 0.002 0.000 0.200 81 K C 2.123 178.587 176.600 -0.227 0.000 1.132 81 K CA 0.925 57.225 56.287 0.022 0.000 0.935 81 K CB -0.222 32.366 32.500 0.147 0.000 1.089 81 K HN 0.231 nan 8.250 nan 0.000 0.496 82 G N 0.811 109.192 108.800 -0.698 0.000 2.422 82 G HA2 -0.265 3.696 3.960 0.002 0.000 0.218 82 G HA3 -0.265 3.696 3.960 0.002 0.000 0.218 82 G C 1.514 176.015 174.900 -0.664 0.000 1.146 82 G CA 0.488 44.705 45.100 -1.471 0.000 0.769 82 G HN 0.192 nan 8.290 nan 0.000 0.547 83 F N 0.073 119.712 119.950 -0.519 0.000 2.069 83 F HA -0.058 4.470 4.527 0.002 0.000 0.298 83 F C 2.417 178.136 175.800 -0.135 0.000 1.113 83 F CA 1.902 59.682 58.000 -0.366 0.000 1.214 83 F CB -0.162 38.664 39.000 -0.290 0.000 0.978 83 F HN 0.303 nan 8.300 nan 0.000 0.474 84 W N 1.243 122.552 121.300 0.014 0.000 2.355 84 W HA -0.190 4.471 4.660 0.001 0.000 0.309 84 W C 2.006 178.479 176.519 -0.078 0.000 1.206 84 W CA 1.297 58.642 57.345 0.001 0.000 1.284 84 W CB -0.177 29.293 29.460 0.016 0.000 1.145 84 W HN -0.005 nan 8.180 nan 0.000 0.502 85 E N 0.932 120.945 120.200 -0.312 0.000 2.118 85 E HA -0.230 4.121 4.350 0.002 0.000 0.195 85 E C 2.024 178.405 176.600 -0.365 0.000 0.992 85 E CA 1.794 57.959 56.400 -0.391 0.000 0.804 85 E CB -0.746 28.877 29.700 -0.129 0.000 0.741 85 E HN 0.500 nan 8.360 nan 0.000 0.458 86 I N 0.768 121.134 120.570 -0.340 0.000 2.233 86 I HA -0.253 3.918 4.170 0.002 0.000 0.243 86 I C 2.617 178.540 176.117 -0.324 0.000 1.093 86 I CA 0.867 61.995 61.300 -0.287 0.000 1.380 86 I CB -0.308 37.487 38.000 -0.343 0.000 1.067 86 I HN 0.070 nan 8.210 nan 0.000 0.413 87 Q N 0.478 120.042 119.800 -0.393 0.000 2.061 87 Q HA -0.277 4.065 4.340 0.002 0.000 0.204 87 Q C 2.376 178.146 176.000 -0.384 0.000 0.984 87 Q CA 1.732 57.359 55.803 -0.293 0.000 0.846 87 Q CB -0.237 28.460 28.738 -0.069 0.000 0.902 87 Q HN 0.385 nan 8.270 nan 0.000 0.421 88 R N 0.079 120.116 120.500 -0.772 0.000 2.083 88 R HA -0.177 4.164 4.340 0.002 0.000 0.237 88 R C 2.162 178.256 176.300 -0.343 0.000 1.137 88 R CA 1.363 56.978 56.100 -0.808 0.000 0.951 88 R CB -0.240 29.343 30.300 -1.196 0.000 0.851 88 R HN 0.250 nan 8.270 nan 0.000 0.434 89 A N 0.587 123.270 122.820 -0.229 0.000 1.902 89 A HA -0.155 4.166 4.320 0.002 0.000 0.217 89 A C 2.127 179.742 177.584 0.053 0.000 1.181 89 A CA 1.346 53.394 52.037 0.019 0.000 0.623 89 A CB -0.330 18.727 19.000 0.095 0.000 0.818 89 A HN 0.253 nan 8.150 nan 0.000 0.443 90 M N -0.633 118.933 119.600 -0.057 0.000 2.132 90 M HA -0.070 4.411 4.480 0.002 0.000 0.263 90 M C 2.148 178.292 176.300 -0.260 0.000 1.065 90 M CA 1.404 56.639 55.300 -0.108 0.000 1.122 90 M CB -1.278 31.253 32.600 -0.115 0.000 1.365 90 M HN 0.397 nan 8.290 nan 0.000 0.411 91 R N -0.494 119.879 120.500 -0.211 0.000 2.091 91 R HA -0.192 4.150 4.340 0.002 0.000 0.238 91 R C 2.321 178.539 176.300 -0.137 0.000 1.136 91 R CA 1.568 57.570 56.100 -0.163 0.000 0.959 91 R CB -0.336 29.925 30.300 -0.065 0.000 0.856 91 R HN 0.156 nan 8.270 nan 0.000 0.437 92 R N 0.312 120.742 120.500 -0.117 0.000 2.066 92 R HA -0.128 4.213 4.340 0.002 0.000 0.232 92 R C 1.849 178.005 176.300 -0.240 0.000 1.131 92 R CA 1.474 57.509 56.100 -0.109 0.000 0.955 92 R CB -0.856 29.435 30.300 -0.014 0.000 0.851 92 R HN 0.152 nan 8.270 nan 0.000 0.432 93 F N 1.329 120.892 119.950 -0.646 0.000 2.134 93 F HA -0.101 4.427 4.527 0.002 0.000 0.299 93 F C 1.879 177.388 175.800 -0.484 0.000 1.097 93 F CA 1.904 59.383 58.000 -0.870 0.000 1.264 93 F CB -0.935 37.569 39.000 -0.827 0.000 1.001 93 F HN 0.206 nan 8.300 nan 0.000 0.479 94 N N 0.345 118.865 118.700 -0.299 0.000 2.120 94 N HA -0.198 4.543 4.740 0.002 0.000 0.188 94 N C 1.726 177.124 175.510 -0.186 0.000 1.024 94 N CA 1.651 54.563 53.050 -0.230 0.000 0.852 94 N CB -0.491 37.870 38.487 -0.210 0.000 1.003 94 N HN 0.316 nan 8.380 nan 0.000 0.424 95 N N -0.017 118.598 118.700 -0.142 0.000 2.069 95 N HA -0.127 4.614 4.740 0.002 0.000 0.191 95 N C 1.722 177.183 175.510 -0.083 0.000 1.031 95 N CA 1.423 54.429 53.050 -0.073 0.000 0.852 95 N CB -0.131 38.333 38.487 -0.038 0.000 1.018 95 N HN 0.329 nan 8.380 nan 0.000 0.423 96 I N 1.224 121.712 120.570 -0.135 0.000 2.179 96 I HA -0.259 3.912 4.170 0.002 0.000 0.242 96 I C 2.191 178.213 176.117 -0.158 0.000 1.088 96 I CA 1.036 62.276 61.300 -0.100 0.000 1.357 96 I CB -0.210 37.689 38.000 -0.168 0.000 1.051 96 I HN 0.105 nan 8.210 nan 0.000 0.409 97 I N 0.569 120.927 120.570 -0.353 0.000 2.202 97 I HA -0.287 3.884 4.170 0.002 0.000 0.242 97 I C 2.448 178.471 176.117 -0.157 0.000 1.091 97 I CA 1.606 62.689 61.300 -0.362 0.000 1.368 97 I CB -0.209 37.372 38.000 -0.697 0.000 1.058 97 I HN 0.148 nan 8.210 nan 0.000 0.410 98 I N 0.407 120.909 120.570 -0.113 0.000 2.315 98 I HA -0.274 3.897 4.170 0.002 0.000 0.248 98 I C 2.035 178.159 176.117 0.012 0.000 1.117 98 I CA 1.202 62.486 61.300 -0.026 0.000 1.404 98 I CB -0.456 37.543 38.000 -0.002 0.000 1.071 98 I HN 0.221 nan 8.210 nan 0.000 0.419 99 D N 0.592 121.001 120.400 0.014 0.000 2.117 99 D HA -0.141 4.500 4.640 0.002 0.000 0.197 99 D C 2.228 178.576 176.300 0.080 0.000 0.987 99 D CA 1.622 55.651 54.000 0.047 0.000 0.829 99 D CB -0.286 40.551 40.800 0.061 0.000 0.961 99 D HN 0.251 nan 8.370 nan 0.000 0.460 100 T N 1.137 115.754 114.554 0.106 0.000 2.746 100 T HA -0.080 4.271 4.350 0.002 0.000 0.267 100 T C 2.265 177.102 174.700 0.229 0.000 1.039 100 T CA 0.594 62.805 62.100 0.185 0.000 1.142 100 T CB -0.304 68.683 68.868 0.198 0.000 0.866 100 T HN 0.118 nan 8.240 nan 0.000 0.444 101 L N 0.803 122.109 121.223 0.138 0.000 2.012 101 L HA -0.137 4.204 4.340 0.002 0.000 0.210 101 L C 3.048 180.017 176.870 0.164 0.000 1.073 101 L CA 1.178 56.106 54.840 0.147 0.000 0.748 101 L CB -0.602 41.496 42.059 0.065 0.000 0.891 101 L HN 0.184 nan 8.230 nan 0.000 0.431 102 Q N -0.150 119.712 119.800 0.103 0.000 2.226 102 Q HA -0.165 4.176 4.340 0.002 0.000 0.204 102 Q C 2.452 178.485 176.000 0.055 0.000 0.975 102 Q CA 1.779 57.625 55.803 0.073 0.000 0.866 102 Q CB -0.274 28.491 28.738 0.046 0.000 0.915 102 Q HN 0.652 nan 8.270 nan 0.000 0.440 103 S N -1.021 114.706 115.700 0.045 0.000 2.507 103 S HA -0.105 4.366 4.470 0.002 0.000 0.235 103 S C 1.081 175.535 174.600 -0.244 0.000 0.988 103 S CA 0.541 58.683 58.200 -0.097 0.000 0.944 103 S CB -0.224 62.890 63.200 -0.144 0.000 0.762 103 S HN 0.351 nan 8.310 nan 0.000 0.526 104 Y N 1.468 121.788 120.300 0.033 0.000 2.636 104 Y HA 0.307 4.858 4.550 0.002 0.000 0.260 104 Y C 0.048 175.968 175.900 0.035 0.000 1.177 104 Y CA -0.716 57.405 58.100 0.035 0.000 1.209 104 Y CB 0.117 38.601 38.460 0.041 0.000 1.166 104 Y HN 0.109 nan 8.280 nan 0.000 0.531 105 D N 0.583 121.051 120.400 0.113 0.000 2.870 105 D HA -0.211 4.431 4.640 0.002 0.000 0.228 105 D C -0.392 175.964 176.300 0.093 0.000 1.147 105 D CA 0.803 54.853 54.000 0.083 0.000 0.757 105 D CB -1.271 39.568 40.800 0.065 0.000 1.091 105 D HN 0.363 nan 8.370 nan 0.000 0.429 106 I N 1.420 122.055 120.570 0.108 0.000 2.342 106 I HA 0.142 4.314 4.170 0.002 0.000 0.291 106 I C -1.457 174.698 176.117 0.063 0.000 1.010 106 I CA -1.798 59.553 61.300 0.086 0.000 1.308 106 I CB 1.245 39.299 38.000 0.090 0.000 1.400 106 I HN -0.267 nan 8.210 nan 0.000 0.488 107 P HA 0.079 nan 4.420 nan 0.000 0.232 107 P C -0.174 177.147 177.300 0.036 0.000 1.738 107 P CA -0.065 63.057 63.100 0.038 0.000 0.948 107 P CB -0.198 31.520 31.700 0.030 0.000 1.943 108 A N 1.439 124.284 122.820 0.041 0.000 2.407 108 A HA 0.488 4.810 4.320 0.002 0.000 0.248 108 A C 0.452 178.060 177.584 0.040 0.000 1.082 108 A CA -0.156 51.905 52.037 0.040 0.000 0.785 108 A CB 0.444 19.468 19.000 0.041 0.000 1.020 108 A HN 0.317 nan 8.150 nan 0.000 0.489 109 V N -0.775 119.166 119.914 0.046 0.000 3.114 109 V HA 0.816 4.937 4.120 0.002 0.000 0.308 109 V C -0.057 176.078 176.094 0.068 0.000 1.168 109 V CA -0.362 61.967 62.300 0.049 0.000 1.015 109 V CB 1.416 33.262 31.823 0.040 0.000 1.050 109 V HN 1.103 nan 8.190 nan 0.000 0.433 110 S N 2.494 118.239 115.700 0.076 0.000 2.499 110 S HA 0.724 5.195 4.470 0.002 0.000 0.279 110 S C -0.572 174.096 174.600 0.114 0.000 1.219 110 S CA -0.610 57.657 58.200 0.112 0.000 1.062 110 S CB 0.290 63.561 63.200 0.118 0.000 0.978 110 S HN 0.644 nan 8.310 nan 0.000 0.489 111 I N 5.140 125.791 120.570 0.134 0.000 2.382 111 I HA 0.321 4.492 4.170 0.002 0.000 0.285 111 I C 0.040 176.192 176.117 0.058 0.000 1.007 111 I CA -0.259 61.120 61.300 0.132 0.000 1.142 111 I CB 1.202 39.303 38.000 0.169 0.000 1.289 111 I HN 0.760 nan 8.210 nan 0.000 0.453 112 Q N 8.251 128.135 119.800 0.139 0.000 2.431 112 Q HA 0.353 4.694 4.340 0.002 0.000 0.249 112 Q C -1.939 174.071 176.000 0.017 0.000 1.025 112 Q CA -1.551 54.279 55.803 0.044 0.000 0.835 112 Q CB 2.032 30.906 28.738 0.226 0.000 1.207 112 Q HN 0.294 nan 8.270 nan 0.000 0.490 113 P HA -0.235 nan 4.420 nan 0.000 0.216 113 P C 1.239 178.240 177.300 -0.499 0.000 1.153 113 P CA 1.812 64.488 63.100 -0.707 0.000 0.858 113 P CB 0.170 31.483 31.700 -0.645 0.000 0.789 114 S N -1.462 114.111 115.700 -0.212 0.000 2.420 114 S HA -0.170 4.301 4.470 0.002 0.000 0.237 114 S C 1.936 176.621 174.600 0.143 0.000 1.023 114 S CA 1.809 59.995 58.200 -0.024 0.000 0.991 114 S CB -1.529 61.642 63.200 -0.049 0.000 0.792 114 S HN 0.065 nan 8.310 nan 0.000 0.488 115 S N 0.842 116.637 115.700 0.158 0.000 2.489 115 S HA 0.240 4.711 4.470 0.002 0.000 0.228 115 S C 1.006 175.785 174.600 0.299 0.000 0.995 115 S CA 0.847 59.200 58.200 0.255 0.000 0.934 115 S CB -0.331 63.044 63.200 0.292 0.000 0.771 115 S HN 0.937 nan 8.310 nan 0.000 0.522 116 F N -2.169 117.746 119.950 -0.059 0.000 3.021 116 F HA 0.500 5.028 4.527 0.002 0.000 0.376 116 F C -0.343 175.387 175.800 -0.118 0.000 1.075 116 F CA -0.610 57.346 58.000 -0.074 0.000 1.073 116 F CB 0.323 39.280 39.000 -0.072 0.000 1.243 116 F HN -0.243 nan 8.300 nan 0.000 0.540 117 V N 2.919 122.388 119.914 -0.743 0.000 2.509 117 V HA 0.513 4.635 4.120 0.002 0.000 0.284 117 V C -0.081 175.869 176.094 -0.239 0.000 1.047 117 V CA -0.831 61.090 62.300 -0.631 0.000 0.952 117 V CB 1.708 32.966 31.823 -0.943 0.000 0.988 117 V HN 0.065 nan 8.190 nan 0.000 0.469 118 V N 5.163 125.001 119.914 -0.126 0.000 2.444 118 V HA 0.347 4.468 4.120 0.002 0.000 0.294 118 V C -0.504 175.604 176.094 0.023 0.000 1.022 118 V CA -0.573 61.712 62.300 -0.026 0.000 0.850 118 V CB 1.517 33.328 31.823 -0.020 0.000 0.992 118 V HN 0.701 nan 8.190 nan 0.000 0.426 119 F N 5.032 124.937 119.950 -0.074 0.000 2.439 119 F HA 0.681 5.210 4.527 0.002 0.000 0.356 119 F C 0.757 176.540 175.800 -0.028 0.000 1.161 119 F CA -0.086 57.883 58.000 -0.052 0.000 1.151 119 F CB 0.205 39.187 39.000 -0.030 0.000 1.222 119 F HN 0.556 nan 8.300 nan 0.000 0.558 120 G N 4.125 112.632 108.800 -0.488 0.000 3.175 120 G HA2 0.129 4.091 3.960 0.002 0.000 0.255 120 G HA3 0.129 4.091 3.960 0.002 0.000 0.255 120 G C 0.183 174.763 174.900 -0.534 0.000 1.352 120 G CA -0.502 44.355 45.100 -0.406 0.000 1.037 120 G HN 0.384 nan 8.290 nan 0.000 0.556 121 D N -0.222 120.001 120.400 -0.296 0.000 2.218 121 D HA -0.027 4.614 4.640 0.002 0.000 0.204 121 D C 0.355 176.553 176.300 -0.171 0.000 0.976 121 D CA 1.207 55.074 54.000 -0.221 0.000 0.853 121 D CB 0.301 41.034 40.800 -0.112 0.000 0.939 121 D HN 0.173 nan 8.370 nan 0.000 0.481 122 K N 0.954 121.269 120.400 -0.142 0.000 2.579 122 K HA 0.251 4.572 4.320 0.002 0.000 0.250 122 K C -0.897 175.661 176.600 -0.071 0.000 0.952 122 K CA -0.849 55.405 56.287 -0.055 0.000 0.857 122 K CB 2.200 34.700 32.500 0.000 0.000 1.123 122 K HN -0.183 nan 8.250 nan 0.000 0.433 123 L N 3.418 124.593 121.223 -0.081 0.000 2.559 123 L HA 0.009 4.351 4.340 0.002 0.000 0.282 123 L C 0.389 177.231 176.870 -0.046 0.000 1.232 123 L CA 0.906 55.676 54.840 -0.117 0.000 0.885 123 L CB -0.184 41.723 42.059 -0.254 0.000 1.131 123 L HN 0.503 nan 8.230 nan 0.000 0.498 124 I N 4.682 125.234 120.570 -0.030 0.000 2.306 124 I HA 0.248 4.419 4.170 0.002 0.000 0.288 124 I C -0.517 175.641 176.117 0.067 0.000 1.036 124 I CA 0.065 61.393 61.300 0.047 0.000 1.221 124 I CB 0.137 38.153 38.000 0.027 0.000 1.385 124 I HN 0.453 nan 8.210 nan 0.000 0.472 125 F N 6.098 126.031 119.950 -0.028 0.000 3.090 125 F HA 0.230 4.759 4.527 0.002 0.000 0.381 125 F C -0.371 175.596 175.800 0.278 0.000 1.231 125 F CA -1.073 56.925 58.000 -0.004 0.000 1.177 125 F CB 0.828 39.596 39.000 -0.387 0.000 1.598 125 F HN 0.358 nan 8.300 nan 0.000 0.589 126 D N 3.540 124.357 120.400 0.695 0.000 2.401 126 D HA 0.048 4.689 4.640 0.002 0.000 0.254 126 D C 1.046 177.668 176.300 0.536 0.000 1.192 126 D CA 0.390 54.681 54.000 0.485 0.000 0.885 126 D CB 1.590 42.575 40.800 0.308 0.000 1.147 126 D HN 0.587 nan 8.370 nan 0.000 0.478 127 T N -0.243 114.506 114.554 0.325 0.000 3.145 127 T HA 0.091 4.442 4.350 0.002 0.000 0.255 127 T C 1.620 176.387 174.700 0.112 0.000 1.039 127 T CA -0.259 61.973 62.100 0.219 0.000 0.928 127 T CB 0.086 68.991 68.868 0.062 0.000 1.029 127 T HN 0.124 nan 8.240 nan 0.000 0.554 128 S N 2.145 117.901 115.700 0.093 0.000 2.359 128 S HA -0.080 4.391 4.470 0.002 0.000 0.223 128 S C 2.554 177.166 174.600 0.020 0.000 1.039 128 S CA 1.392 59.617 58.200 0.041 0.000 1.042 128 S CB -0.829 62.389 63.200 0.030 0.000 0.915 128 S HN 0.809 nan 8.310 nan 0.000 0.439 129 A N 1.419 124.241 122.820 0.003 0.000 1.877 129 A HA -0.069 4.252 4.320 0.002 0.000 0.216 129 A C 2.106 179.697 177.584 0.011 0.000 1.186 129 A CA 1.346 53.373 52.037 -0.017 0.000 0.620 129 A CB -0.805 18.151 19.000 -0.073 0.000 0.822 129 A HN 0.483 nan 8.150 nan 0.000 0.443 130 I N -0.414 120.184 120.570 0.046 0.000 2.163 130 I HA -0.328 3.843 4.170 0.002 0.000 0.243 130 I C 2.490 178.621 176.117 0.024 0.000 1.085 130 I CA 1.868 63.200 61.300 0.054 0.000 1.347 130 I CB -0.367 37.691 38.000 0.097 0.000 1.044 130 I HN 0.343 nan 8.210 nan 0.000 0.408 131 K N 0.390 120.800 120.400 0.017 0.000 2.032 131 K HA -0.193 4.128 4.320 0.002 0.000 0.209 131 K C 2.055 178.655 176.600 -0.001 0.000 1.048 131 K CA 1.270 57.557 56.287 0.000 0.000 0.927 131 K CB -0.156 32.343 32.500 -0.002 0.000 0.712 131 K HN 0.258 nan 8.250 nan 0.000 0.441 132 E N 0.625 120.826 120.200 0.002 0.000 2.150 132 E HA -0.129 4.222 4.350 0.002 0.000 0.193 132 E C 1.998 178.598 176.600 -0.000 0.000 0.985 132 E CA 1.190 57.590 56.400 -0.001 0.000 0.814 132 E CB -0.099 29.599 29.700 -0.003 0.000 0.752 132 E HN 0.392 nan 8.360 nan 0.000 0.466 133 M N 0.116 119.718 119.600 0.003 0.000 2.132 133 M HA -0.108 4.373 4.480 0.002 0.000 0.263 133 M C 2.388 178.690 176.300 0.003 0.000 1.065 133 M CA 1.174 56.478 55.300 0.006 0.000 1.122 133 M CB -0.295 32.313 32.600 0.013 0.000 1.365 133 M HN 0.036 nan 8.290 nan 0.000 0.411 134 L N 0.061 121.284 121.223 -0.000 0.000 2.131 134 L HA -0.206 4.135 4.340 0.002 0.000 0.210 134 L C 2.579 179.443 176.870 -0.010 0.000 1.092 134 L CA 1.172 56.007 54.840 -0.009 0.000 0.759 134 L CB -0.674 41.376 42.059 -0.016 0.000 0.903 134 L HN 0.340 nan 8.230 nan 0.000 0.435 135 K N 0.856 121.252 120.400 -0.008 0.000 2.097 135 K HA -0.139 4.182 4.320 0.002 0.000 0.206 135 K C 1.635 178.232 176.600 -0.004 0.000 1.049 135 K CA 1.216 57.499 56.287 -0.007 0.000 0.933 135 K CB 0.115 32.612 32.500 -0.006 0.000 0.717 135 K HN 0.238 nan 8.250 nan 0.000 0.442 136 R N 0.383 120.882 120.500 -0.002 0.000 2.480 136 R HA 0.129 4.470 4.340 0.002 0.000 0.277 136 R C -0.085 176.217 176.300 0.003 0.000 1.008 136 R CA 0.135 56.236 56.100 0.001 0.000 1.090 136 R CB -0.359 29.942 30.300 0.002 0.000 1.234 136 R HN 0.393 nan 8.270 nan 0.000 0.549 137 N N 0.417 119.117 118.700 -0.000 0.000 2.782 137 N HA -0.180 4.561 4.740 0.002 0.000 0.251 137 N C -0.658 174.855 175.510 0.004 0.000 1.101 137 N CA -0.073 52.977 53.050 0.000 0.000 0.764 137 N CB -0.460 38.030 38.487 0.005 0.000 1.122 137 N HN 0.194 nan 8.380 nan 0.000 0.561 138 L N 0.849 122.076 121.223 0.006 0.000 2.421 138 L HA 0.432 4.773 4.340 0.002 0.000 0.263 138 L C 0.671 177.547 176.870 0.011 0.000 1.122 138 L CA -0.673 54.174 54.840 0.012 0.000 0.804 138 L CB 1.469 43.537 42.059 0.015 0.000 1.150 138 L HN -0.188 nan 8.230 nan 0.000 0.457 139 V N 2.757 122.682 119.914 0.018 0.000 2.275 139 V HA 0.241 4.362 4.120 0.002 0.000 0.272 139 V C -2.212 173.901 176.094 0.032 0.000 1.028 139 V CA -1.624 60.687 62.300 0.018 0.000 0.810 139 V CB 0.958 32.792 31.823 0.019 0.000 1.043 139 V HN 0.571 nan 8.190 nan 0.000 0.453 140 P HA 0.122 nan 4.420 nan 0.000 0.267 140 P C -0.551 176.789 177.300 0.066 0.000 1.205 140 P CA 0.190 63.323 63.100 0.056 0.000 0.765 140 P CB 0.774 32.511 31.700 0.062 0.000 0.828 141 V N 6.047 126.012 119.914 0.085 0.000 2.326 141 V HA 0.266 4.387 4.120 0.002 0.000 0.281 141 V C 0.120 176.284 176.094 0.116 0.000 1.015 141 V CA -0.423 61.942 62.300 0.108 0.000 0.823 141 V CB 0.754 32.650 31.823 0.122 0.000 1.009 141 V HN 0.333 nan 8.190 nan 0.000 0.436 142 I N 5.162 125.772 120.570 0.067 0.000 2.437 142 I HA 0.589 4.760 4.170 0.002 0.000 0.298 142 I C 0.023 176.042 176.117 -0.163 0.000 0.984 142 I CA -0.386 60.904 61.300 -0.016 0.000 1.214 142 I CB 1.421 39.461 38.000 0.066 0.000 1.365 142 I HN 0.833 nan 8.210 nan 0.000 0.469 143 H N 1.662 120.583 119.070 -0.249 0.000 2.797 143 H HA 0.834 5.391 4.556 0.002 0.000 0.372 143 H C 0.012 175.195 175.328 -0.243 0.000 1.168 143 H CA -1.331 54.420 56.048 -0.495 0.000 1.163 143 H CB 0.673 30.017 29.762 -0.697 0.000 1.778 143 H HN 0.723 nan 8.280 nan 0.000 0.551 144 G N 0.590 109.347 108.800 -0.073 0.000 2.491 144 G HA2 0.355 4.316 3.960 0.002 0.000 0.238 144 G HA3 0.355 4.316 3.960 0.002 0.000 0.238 144 G C -0.761 174.142 174.900 0.005 0.000 1.277 144 G CA 0.285 45.356 45.100 -0.048 0.000 0.851 144 G HN 0.771 nan 8.290 nan 0.000 0.573 145 D N -0.360 119.977 120.400 -0.106 0.000 2.639 145 D HA 0.303 4.945 4.640 0.002 0.000 0.271 145 D C -0.920 175.236 176.300 -0.241 0.000 1.254 145 D CA -0.656 53.269 54.000 -0.125 0.000 0.810 145 D CB 1.997 42.698 40.800 -0.164 0.000 1.351 145 D HN 0.276 nan 8.370 nan 0.000 0.427 146 I N 1.678 122.031 120.570 -0.362 0.000 2.519 146 I HA 0.490 4.661 4.170 0.002 0.000 0.287 146 I C -0.567 175.291 176.117 -0.433 0.000 1.047 146 I CA -0.055 60.941 61.300 -0.506 0.000 1.381 146 I CB 0.821 38.315 38.000 -0.842 0.000 1.417 146 I HN 0.235 nan 8.210 nan 0.000 0.540 147 V N 5.555 125.349 119.914 -0.200 0.000 3.049 147 V HA 0.634 4.755 4.120 0.002 0.000 0.309 147 V C -0.468 175.777 176.094 0.251 0.000 1.148 147 V CA -1.005 61.325 62.300 0.051 0.000 0.990 147 V CB 1.330 33.121 31.823 -0.053 0.000 1.039 147 V HN 0.779 nan 8.190 nan 0.000 0.430 148 I N 1.190 121.951 120.570 0.318 0.000 2.662 148 I HA 0.814 4.985 4.170 0.002 0.000 0.291 148 I C 0.100 176.265 176.117 0.079 0.000 1.046 148 I CA 0.036 61.437 61.300 0.168 0.000 1.361 148 I CB 0.287 38.308 38.000 0.035 0.000 1.429 148 I HN 0.932 nan 8.210 nan 0.000 0.558 149 D N 1.452 121.859 120.400 0.010 0.000 2.569 149 D HA 0.365 5.006 4.640 0.002 0.000 0.266 149 D C -0.445 175.842 176.300 -0.021 0.000 1.164 149 D CA -0.589 53.451 54.000 0.067 0.000 1.071 149 D CB 0.422 41.313 40.800 0.151 0.000 1.183 149 D HN 0.674 nan 8.370 nan 0.000 0.613 150 D N -1.934 118.451 120.400 -0.026 0.000 2.561 150 D HA 0.161 4.802 4.640 0.002 0.000 0.232 150 D C -0.333 175.942 176.300 -0.042 0.000 1.198 150 D CA -0.484 53.490 54.000 -0.043 0.000 0.826 150 D CB -0.186 40.586 40.800 -0.047 0.000 0.992 150 D HN 0.380 nan 8.370 nan 0.000 0.490 151 K N 0.613 120.987 120.400 -0.043 0.000 3.257 151 K HA 0.189 4.510 4.320 0.002 0.000 0.196 151 K C -0.333 176.237 176.600 -0.050 0.000 1.089 151 K CA -0.617 55.650 56.287 -0.034 0.000 0.959 151 K CB 0.203 32.697 32.500 -0.011 0.000 0.719 151 K HN -0.145 nan 8.250 nan 0.000 0.446 152 N N -0.057 118.590 118.700 -0.089 0.000 2.741 152 N HA -0.173 4.568 4.740 0.002 0.000 0.251 152 N C 0.117 175.516 175.510 -0.185 0.000 1.112 152 N CA 1.448 54.427 53.050 -0.119 0.000 0.750 152 N CB -0.860 37.594 38.487 -0.056 0.000 1.119 152 N HN 0.617 nan 8.380 nan 0.000 0.561 153 G N -1.584 107.072 108.800 -0.240 0.000 3.222 153 G HA2 0.737 4.698 3.960 0.002 0.000 0.263 153 G HA3 0.737 4.698 3.960 0.002 0.000 0.263 153 G C -1.280 173.283 174.900 -0.563 0.000 1.312 153 G CA -0.558 44.377 45.100 -0.274 0.000 0.934 153 G HN 0.079 nan 8.290 nan 0.000 0.577 154 Y N -1.573 118.835 120.300 0.181 0.000 2.638 154 Y HA 0.856 5.408 4.550 0.002 0.000 0.339 154 Y C 0.145 176.128 175.900 0.138 0.000 1.084 154 Y CA -0.929 57.214 58.100 0.073 0.000 1.068 154 Y CB 2.660 41.002 38.460 -0.197 0.000 1.294 154 Y HN 0.689 nan 8.280 nan 0.000 0.480 155 R N 0.681 121.256 120.500 0.125 0.000 2.629 155 R HA 0.540 4.882 4.340 0.002 0.000 0.266 155 R C -2.461 173.761 176.300 -0.130 0.000 1.051 155 R CA -0.416 55.703 56.100 0.032 0.000 0.895 155 R CB 1.146 31.270 30.300 -0.293 0.000 1.246 155 R HN 0.612 nan 8.270 nan 0.000 0.459 156 I N 5.046 125.580 120.570 -0.059 0.000 2.312 156 I HA 0.310 4.481 4.170 0.002 0.000 0.291 156 I C 0.305 176.291 176.117 -0.220 0.000 1.031 156 I CA -0.504 60.724 61.300 -0.121 0.000 1.293 156 I CB 0.859 38.854 38.000 -0.008 0.000 1.403 156 I HN 0.661 nan 8.210 nan 0.000 0.484 157 I N 7.249 127.682 120.570 -0.230 0.000 2.371 157 I HA 0.174 4.345 4.170 0.002 0.000 0.290 157 I C 0.655 176.702 176.117 -0.117 0.000 1.028 157 I CA 0.165 61.342 61.300 -0.205 0.000 1.345 157 I CB 0.765 38.660 38.000 -0.176 0.000 1.407 157 I HN 0.725 nan 8.210 nan 0.000 0.501 158 S N 4.598 120.259 115.700 -0.065 0.000 2.747 158 S HA 0.514 4.985 4.470 0.002 0.000 0.300 158 S C 1.070 175.698 174.600 0.048 0.000 1.121 158 S CA -0.175 58.022 58.200 -0.006 0.000 0.995 158 S CB 1.372 64.579 63.200 0.012 0.000 1.113 158 S HN 0.776 nan 8.310 nan 0.000 0.547 159 G N 0.149 108.996 108.800 0.077 0.000 2.422 159 G HA2 -0.145 3.817 3.960 0.002 0.000 0.218 159 G HA3 -0.145 3.817 3.960 0.002 0.000 0.218 159 G C 0.714 175.726 174.900 0.186 0.000 1.146 159 G CA 0.888 46.058 45.100 0.117 0.000 0.769 159 G HN 0.752 nan 8.290 nan 0.000 0.547 160 D N 0.324 120.839 120.400 0.191 0.000 2.263 160 D HA -0.021 4.620 4.640 0.002 0.000 0.208 160 D C 1.915 178.420 176.300 0.341 0.000 0.971 160 D CA 0.730 54.903 54.000 0.289 0.000 0.867 160 D CB 0.068 40.975 40.800 0.179 0.000 0.929 160 D HN 0.212 nan 8.370 nan 0.000 0.492 161 D N -0.483 120.045 120.400 0.213 0.000 2.162 161 D HA 0.024 4.665 4.640 0.002 0.000 0.205 161 D C 2.248 178.693 176.300 0.242 0.000 0.964 161 D CA 0.296 54.437 54.000 0.236 0.000 0.847 161 D CB 0.052 40.942 40.800 0.149 0.000 0.988 161 D HN 0.256 nan 8.370 nan 0.000 0.480 162 I N 0.905 121.593 120.570 0.197 0.000 2.179 162 I HA -0.218 3.954 4.170 0.002 0.000 0.242 162 I C 2.494 178.718 176.117 0.178 0.000 1.088 162 I CA 0.617 62.041 61.300 0.206 0.000 1.357 162 I CB -0.201 37.902 38.000 0.170 0.000 1.051 162 I HN -0.146 nan 8.210 nan 0.000 0.409 163 V N 1.407 121.415 119.914 0.156 0.000 2.255 163 V HA -0.193 3.928 4.120 0.002 0.000 0.247 163 V C -0.211 175.925 176.094 0.071 0.000 1.051 163 V CA 2.303 64.654 62.300 0.085 0.000 1.018 163 V CB -1.991 29.871 31.823 0.065 0.000 0.641 163 V HN 0.314 nan 8.190 nan 0.000 0.445 164 P HA -0.192 nan 4.420 nan 0.000 0.215 164 P C 1.635 178.965 177.300 0.050 0.000 1.157 164 P CA 1.527 64.674 63.100 0.078 0.000 0.868 164 P CB -0.169 31.590 31.700 0.098 0.000 0.788 165 Y N 0.579 120.877 120.300 -0.003 0.000 2.081 165 Y HA -0.225 4.327 4.550 0.002 0.000 0.280 165 Y C 2.045 177.863 175.900 -0.137 0.000 1.163 165 Y CA 1.675 59.741 58.100 -0.056 0.000 1.135 165 Y CB -1.125 37.306 38.460 -0.048 0.000 0.970 165 Y HN -0.217 nan 8.280 nan 0.000 0.498 166 L N -0.455 120.677 121.223 -0.151 0.000 2.141 166 L HA -0.157 4.184 4.340 0.002 0.000 0.209 166 L C 2.786 179.525 176.870 -0.219 0.000 1.094 166 L CA 0.868 55.551 54.840 -0.263 0.000 0.763 166 L CB -1.022 40.953 42.059 -0.140 0.000 0.908 166 L HN 0.359 nan 8.230 nan 0.000 0.437 167 A N 0.813 123.546 122.820 -0.145 0.000 1.883 167 A HA -0.300 4.022 4.320 0.002 0.000 0.217 167 A C 2.055 179.552 177.584 -0.146 0.000 1.186 167 A CA 2.483 54.445 52.037 -0.125 0.000 0.624 167 A CB -0.795 18.153 19.000 -0.088 0.000 0.822 167 A HN 0.503 nan 8.150 nan 0.000 0.444 168 N N -0.674 117.921 118.700 -0.174 0.000 2.062 168 N HA -0.179 4.562 4.740 0.002 0.000 0.191 168 N C 1.736 177.111 175.510 -0.225 0.000 1.042 168 N CA 1.825 54.769 53.050 -0.177 0.000 0.845 168 N CB -0.314 38.068 38.487 -0.175 0.000 1.024 168 N HN 0.384 nan 8.380 nan 0.000 0.424 169 E N -0.021 119.957 120.200 -0.370 0.000 2.130 169 E HA -0.088 4.263 4.350 0.002 0.000 0.196 169 E C 1.325 177.785 176.600 -0.233 0.000 0.998 169 E CA 1.284 57.457 56.400 -0.379 0.000 0.806 169 E CB -0.161 29.137 29.700 -0.670 0.000 0.738 169 E HN 0.536 nan 8.360 nan 0.000 0.459 170 L N -0.299 120.800 121.223 -0.206 0.000 2.693 170 L HA 0.180 4.522 4.340 0.002 0.000 0.235 170 L C -0.088 176.718 176.870 -0.107 0.000 1.127 170 L CA -0.283 54.476 54.840 -0.136 0.000 0.914 170 L CB 0.159 42.144 42.059 -0.123 0.000 1.193 170 L HN -0.096 nan 8.230 nan 0.000 0.502 171 K N 0.836 121.169 120.400 -0.112 0.000 3.653 171 K HA -0.162 4.160 4.320 0.002 0.000 0.275 171 K C 0.175 176.728 176.600 -0.079 0.000 0.962 171 K CA 0.831 57.066 56.287 -0.086 0.000 0.773 171 K CB -1.694 30.765 32.500 -0.068 0.000 1.463 171 K HN 0.332 nan 8.250 nan 0.000 0.450 172 A N 0.935 123.700 122.820 -0.091 0.000 2.445 172 A HA 0.142 4.464 4.320 0.002 0.000 0.242 172 A C 1.226 178.760 177.584 -0.083 0.000 1.075 172 A CA 0.053 52.035 52.037 -0.091 0.000 0.777 172 A CB 0.294 19.231 19.000 -0.106 0.000 1.013 172 A HN 0.352 nan 8.150 nan 0.000 0.493 173 D N -0.209 120.141 120.400 -0.083 0.000 2.305 173 D HA 0.135 4.777 4.640 0.002 0.000 0.206 173 D C -0.234 176.001 176.300 -0.108 0.000 0.974 173 D CA 0.901 54.856 54.000 -0.075 0.000 0.871 173 D CB 0.302 41.068 40.800 -0.056 0.000 0.947 173 D HN 0.311 nan 8.370 nan 0.000 0.516 174 L N 0.858 121.993 121.223 -0.146 0.000 2.513 174 L HA 0.324 4.665 4.340 0.002 0.000 0.261 174 L C -1.982 174.746 176.870 -0.237 0.000 0.945 174 L CA -0.637 54.064 54.840 -0.232 0.000 0.848 174 L CB 2.483 44.373 42.059 -0.282 0.000 1.334 174 L HN -0.298 nan 8.230 nan 0.000 0.407 175 I N 5.564 125.967 120.570 -0.278 0.000 2.406 175 I HA 0.455 4.626 4.170 0.002 0.000 0.290 175 I C -0.741 175.203 176.117 -0.290 0.000 0.999 175 I CA -0.531 60.599 61.300 -0.283 0.000 1.124 175 I CB 1.560 39.404 38.000 -0.259 0.000 1.289 175 I HN 0.507 nan 8.210 nan 0.000 0.441 176 L N 6.694 127.774 121.223 -0.238 0.000 2.319 176 L HA 0.397 4.739 4.340 0.002 0.000 0.281 176 L C -1.240 175.587 176.870 -0.072 0.000 1.005 176 L CA -0.732 54.133 54.840 0.043 0.000 0.828 176 L CB 1.384 43.572 42.059 0.216 0.000 1.227 176 L HN 0.374 nan 8.230 nan 0.000 0.415 177 Y N 2.307 122.671 120.300 0.107 0.000 2.593 177 Y HA 0.465 5.017 4.550 0.002 0.000 0.331 177 Y C 0.609 176.201 175.900 -0.514 0.000 0.986 177 Y CA -0.642 57.400 58.100 -0.097 0.000 1.262 177 Y CB 1.479 39.924 38.460 -0.025 0.000 1.098 177 Y HN 0.592 nan 8.280 nan 0.000 0.506 178 A N 3.131 125.699 122.820 -0.421 0.000 2.302 178 A HA 0.573 4.894 4.320 0.002 0.000 0.295 178 A C 0.522 177.934 177.584 -0.288 0.000 1.235 178 A CA -0.014 51.594 52.037 -0.715 0.000 0.876 178 A CB -0.168 18.645 19.000 -0.311 0.000 1.133 178 A HN 0.680 nan 8.150 nan 0.000 0.533 179 T N -1.260 113.128 114.554 -0.276 0.000 2.724 179 T HA 0.468 4.819 4.350 0.002 0.000 0.274 179 T C -0.095 174.570 174.700 -0.058 0.000 0.984 179 T CA -0.398 61.641 62.100 -0.102 0.000 1.024 179 T CB 1.116 69.941 68.868 -0.071 0.000 1.320 179 T HN 0.289 nan 8.240 nan 0.000 0.555 180 D N 0.269 120.657 120.400 -0.020 0.000 2.340 180 D HA 0.191 4.832 4.640 0.002 0.000 0.220 180 D C 0.951 177.257 176.300 0.010 0.000 1.039 180 D CA 0.405 54.406 54.000 0.001 0.000 0.866 180 D CB 0.154 40.958 40.800 0.006 0.000 0.913 180 D HN 0.574 nan 8.370 nan 0.000 0.523 181 V N -2.260 117.659 119.914 0.007 0.000 3.046 181 V HA 0.374 4.496 4.120 0.002 0.000 0.316 181 V C 0.624 176.745 176.094 0.044 0.000 1.104 181 V CA -0.819 61.496 62.300 0.025 0.000 1.006 181 V CB 2.166 34.003 31.823 0.023 0.000 1.058 181 V HN -0.343 nan 8.190 nan 0.000 0.440 182 D N 1.258 121.692 120.400 0.057 0.000 2.350 182 D HA 0.338 4.979 4.640 0.002 0.000 0.216 182 D C 0.866 177.225 176.300 0.098 0.000 0.968 182 D CA 1.931 55.979 54.000 0.081 0.000 0.894 182 D CB 0.431 41.268 40.800 0.063 0.000 0.909 182 D HN 1.205 nan 8.370 nan 0.000 0.520 183 G N -1.075 107.774 108.800 0.081 0.000 2.356 183 G HA2 0.033 3.995 3.960 0.002 0.000 0.266 183 G HA3 0.033 3.995 3.960 0.002 0.000 0.266 183 G C -1.439 173.503 174.900 0.070 0.000 1.312 183 G CA -0.643 44.513 45.100 0.093 0.000 0.922 183 G HN -0.058 nan 8.290 nan 0.000 0.480 184 V N 1.372 121.330 119.914 0.073 0.000 2.397 184 V HA 0.311 4.433 4.120 0.002 0.000 0.262 184 V C 0.115 176.249 176.094 0.067 0.000 1.047 184 V CA -0.261 62.081 62.300 0.070 0.000 1.003 184 V CB 0.552 32.419 31.823 0.074 0.000 1.037 184 V HN 0.479 nan 8.190 nan 0.000 0.480 185 L N 7.351 128.621 121.223 0.078 0.000 2.407 185 L HA 0.326 4.667 4.340 0.002 0.000 0.282 185 L C -0.101 176.843 176.870 0.122 0.000 1.110 185 L CA 0.272 55.160 54.840 0.081 0.000 0.863 185 L CB 0.352 42.458 42.059 0.079 0.000 1.207 185 L HN 0.427 nan 8.230 nan 0.000 0.454 186 I N 4.097 124.680 120.570 0.022 0.000 2.371 186 I HA 0.311 4.482 4.170 0.002 0.000 0.282 186 I C -0.055 176.019 176.117 -0.071 0.000 1.031 186 I CA -0.093 61.126 61.300 -0.136 0.000 1.180 186 I CB 0.655 38.434 38.000 -0.368 0.000 1.336 186 I HN 0.519 nan 8.210 nan 0.000 0.467 187 D N 4.673 125.110 120.400 0.061 0.000 2.846 187 D HA -0.222 4.420 4.640 0.002 0.000 0.231 187 D C 0.318 176.647 176.300 0.049 0.000 1.102 187 D CA 0.498 54.534 54.000 0.060 0.000 0.744 187 D CB -0.994 39.806 40.800 -0.001 0.000 1.092 187 D HN 0.846 nan 8.370 nan 0.000 0.437 188 N N -0.224 118.518 118.700 0.070 0.000 2.721 188 N HA -0.230 4.511 4.740 0.002 0.000 0.249 188 N C -1.274 174.256 175.510 0.033 0.000 1.072 188 N CA 1.400 54.481 53.050 0.051 0.000 0.710 188 N CB -0.022 38.490 38.487 0.042 0.000 0.993 188 N HN 0.311 nan 8.380 nan 0.000 0.547 189 K N -0.227 120.189 120.400 0.027 0.000 2.525 189 K HA 0.416 4.737 4.320 0.002 0.000 0.254 189 K C -2.844 173.763 176.600 0.012 0.000 0.934 189 K CA -1.531 54.764 56.287 0.014 0.000 0.802 189 K CB 2.091 34.591 32.500 0.000 0.000 1.295 189 K HN -0.063 nan 8.250 nan 0.000 0.433 190 P HA 0.163 nan 4.420 nan 0.000 0.271 190 P C -0.006 177.297 177.300 0.005 0.000 1.226 190 P CA -0.333 62.782 63.100 0.024 0.000 0.765 190 P CB 0.732 32.454 31.700 0.037 0.000 0.835 191 I N 3.686 124.257 120.570 0.002 0.000 2.471 191 I HA 0.009 4.180 4.170 0.002 0.000 0.286 191 I C 1.756 177.871 176.117 -0.004 0.000 1.079 191 I CA -0.294 60.997 61.300 -0.016 0.000 1.398 191 I CB 0.643 38.627 38.000 -0.027 0.000 1.403 191 I HN 0.417 nan 8.210 nan 0.000 0.530 192 K N 6.931 127.321 120.400 -0.018 0.000 2.074 192 K HA -0.123 4.198 4.320 0.002 0.000 0.209 192 K C 0.682 177.271 176.600 -0.019 0.000 1.048 192 K CA 1.344 57.615 56.287 -0.025 0.000 0.926 192 K CB 0.198 32.676 32.500 -0.037 0.000 0.713 192 K HN 0.661 nan 8.250 nan 0.000 0.444 193 R N -0.068 120.423 120.500 -0.015 0.000 2.626 193 R HA 0.387 4.728 4.340 0.002 0.000 0.274 193 R C -1.720 174.572 176.300 -0.012 0.000 1.031 193 R CA -0.579 55.514 56.100 -0.012 0.000 0.898 193 R CB 1.298 31.577 30.300 -0.035 0.000 1.222 193 R HN 0.053 nan 8.270 nan 0.000 0.455 194 I N 4.134 124.702 120.570 -0.003 0.000 2.447 194 I HA 0.333 4.504 4.170 0.002 0.000 0.287 194 I C -1.075 174.970 176.117 -0.120 0.000 1.023 194 I CA -0.602 60.700 61.300 0.004 0.000 1.083 194 I CB 1.913 39.970 38.000 0.094 0.000 1.245 194 I HN 0.753 nan 8.210 nan 0.000 0.434 195 D N 4.305 124.570 120.400 -0.225 0.000 2.812 195 D HA 0.208 4.849 4.640 0.002 0.000 0.318 195 D C 0.426 176.483 176.300 -0.405 0.000 1.234 195 D CA -0.893 52.718 54.000 -0.649 0.000 0.989 195 D CB 0.546 41.070 40.800 -0.460 0.000 1.442 195 D HN 0.416 nan 8.370 nan 0.000 0.537 196 K N -0.769 119.363 120.400 -0.447 0.000 2.442 196 K HA -0.084 4.237 4.320 0.002 0.000 0.199 196 K C 0.287 176.896 176.600 0.016 0.000 1.044 196 K CA 1.005 57.292 56.287 0.000 0.000 0.941 196 K CB -0.428 32.089 32.500 0.028 0.000 0.759 196 K HN 0.159 nan 8.250 nan 0.000 0.472 197 N N 1.169 119.848 118.700 -0.035 0.000 2.280 197 N HA -0.033 4.708 4.740 0.002 0.000 0.192 197 N C 0.238 175.762 175.510 0.023 0.000 1.109 197 N CA 0.615 53.667 53.050 0.003 0.000 0.855 197 N CB 0.446 38.923 38.487 -0.018 0.000 0.974 197 N HN 0.583 nan 8.380 nan 0.000 0.482 198 N N -0.488 118.226 118.700 0.022 0.000 1.986 198 N HA 0.023 4.764 4.740 0.002 0.000 0.227 198 N C 0.959 176.506 175.510 0.061 0.000 1.387 198 N CA -0.262 52.813 53.050 0.042 0.000 0.810 198 N CB -0.288 38.208 38.487 0.015 0.000 1.140 198 N HN 0.058 nan 8.380 nan 0.000 0.504 199 I N 0.473 121.076 120.570 0.055 0.000 2.163 199 I HA -0.285 3.887 4.170 0.002 0.000 0.243 199 I C 1.410 177.523 176.117 -0.007 0.000 1.085 199 I CA 1.556 62.873 61.300 0.029 0.000 1.347 199 I CB -0.032 37.996 38.000 0.048 0.000 1.044 199 I HN -0.084 nan 8.210 nan 0.000 0.408 200 Y N 1.174 121.533 120.300 0.099 0.000 2.224 200 Y HA -0.253 4.299 4.550 0.002 0.000 0.289 200 Y C 2.581 178.525 175.900 0.075 0.000 1.146 200 Y CA 1.705 59.849 58.100 0.072 0.000 1.182 200 Y CB -0.757 37.738 38.460 0.058 0.000 0.983 200 Y HN 0.204 nan 8.280 nan 0.000 0.524 201 K N 0.071 120.601 120.400 0.218 0.000 2.097 201 K HA -0.152 4.169 4.320 0.002 0.000 0.206 201 K C 1.676 178.370 176.600 0.157 0.000 1.049 201 K CA 1.426 57.807 56.287 0.156 0.000 0.933 201 K CB -0.152 32.410 32.500 0.105 0.000 0.717 201 K HN 0.162 nan 8.250 nan 0.000 0.442 202 I N 1.531 122.183 120.570 0.136 0.000 2.286 202 I HA -0.198 3.973 4.170 0.002 0.000 0.245 202 I C 2.273 178.506 176.117 0.192 0.000 1.104 202 I CA 1.020 62.408 61.300 0.147 0.000 1.397 202 I CB -1.007 37.051 38.000 0.096 0.000 1.072 202 I HN 0.220 nan 8.210 nan 0.000 0.417 203 L N 0.672 121.990 121.223 0.157 0.000 2.046 203 L HA -0.224 4.117 4.340 0.002 0.000 0.208 203 L C 2.273 179.227 176.870 0.141 0.000 1.077 203 L CA 1.208 56.134 54.840 0.142 0.000 0.747 203 L CB -0.678 41.468 42.059 0.145 0.000 0.896 203 L HN 0.283 nan 8.230 nan 0.000 0.432 204 N N -0.619 118.177 118.700 0.160 0.000 2.188 204 N HA -0.228 4.513 4.740 0.002 0.000 0.184 204 N C 1.713 177.288 175.510 0.108 0.000 1.018 204 N CA 1.156 54.277 53.050 0.119 0.000 0.858 204 N CB -0.438 38.119 38.487 0.117 0.000 0.989 204 N HN 0.337 nan 8.380 nan 0.000 0.426 205 Y N 1.678 122.008 120.300 0.050 0.000 2.145 205 Y HA -0.058 4.494 4.550 0.002 0.000 0.286 205 Y C 2.065 177.984 175.900 0.032 0.000 1.145 205 Y CA 1.331 59.453 58.100 0.038 0.000 1.148 205 Y CB -0.429 38.053 38.460 0.037 0.000 0.981 205 Y HN -0.034 nan 8.280 nan 0.000 0.507 206 L N -0.657 120.598 121.223 0.054 0.000 2.265 206 L HA -0.202 4.139 4.340 0.002 0.000 0.215 206 L C 2.138 178.957 176.870 -0.086 0.000 1.117 206 L CA 1.414 56.239 54.840 -0.025 0.000 0.782 206 L CB -0.499 41.610 42.059 0.082 0.000 0.914 206 L HN 0.159 nan 8.230 nan 0.000 0.441 207 S N -0.552 115.115 115.700 -0.056 0.000 2.558 207 S HA 0.096 4.567 4.470 0.002 0.000 0.217 207 S C 1.102 175.649 174.600 -0.088 0.000 0.975 207 S CA 0.268 58.440 58.200 -0.046 0.000 0.912 207 S CB -0.023 63.175 63.200 -0.003 0.000 0.776 207 S HN 0.488 nan 8.310 nan 0.000 0.526 208 G N 1.411 110.112 108.800 -0.166 0.000 2.616 208 G HA2 0.314 4.275 3.960 0.002 0.000 0.268 208 G HA3 0.314 4.275 3.960 0.002 0.000 0.268 208 G C 0.809 175.601 174.900 -0.179 0.000 1.213 208 G CA -0.002 44.993 45.100 -0.175 0.000 0.926 208 G HN 0.341 nan 8.290 nan 0.000 0.523 209 S N -1.632 113.991 115.700 -0.129 0.000 2.527 209 S HA -0.044 4.427 4.470 0.002 0.000 0.222 209 S C 1.219 175.753 174.600 -0.111 0.000 0.985 209 S CA 0.526 58.667 58.200 -0.098 0.000 0.921 209 S CB -0.146 63.019 63.200 -0.058 0.000 0.772 209 S HN 0.613 nan 8.310 nan 0.000 0.529 210 N N 1.296 119.894 118.700 -0.170 0.000 2.268 210 N HA 0.155 4.896 4.740 0.002 0.000 0.204 210 N C -0.287 175.094 175.510 -0.214 0.000 1.124 210 N CA -0.165 52.804 53.050 -0.133 0.000 0.838 210 N CB 0.400 38.856 38.487 -0.052 0.000 0.994 210 N HN 0.215 nan 8.380 nan 0.000 0.489 211 S N 0.653 116.168 115.700 -0.309 0.000 2.489 211 S HA 0.211 4.683 4.470 0.002 0.000 0.277 211 S C 1.247 175.804 174.600 -0.072 0.000 1.230 211 S CA -0.668 57.374 58.200 -0.264 0.000 1.053 211 S CB 0.451 63.471 63.200 -0.300 0.000 0.955 211 S HN 0.050 nan 8.310 nan 0.000 0.488 212 I N 3.565 124.143 120.570 0.015 0.000 2.226 212 I HA -0.037 4.134 4.170 0.002 0.000 0.245 212 I C 1.096 177.216 176.117 0.005 0.000 1.100 212 I CA 1.028 62.342 61.300 0.024 0.000 1.374 212 I CB -0.370 37.662 38.000 0.053 0.000 1.057 212 I HN 0.607 nan 8.210 nan 0.000 0.413 213 D N 0.135 120.541 120.400 0.010 0.000 2.359 213 D HA 0.287 4.928 4.640 0.002 0.000 0.230 213 D C 0.704 176.992 176.300 -0.019 0.000 1.118 213 D CA -0.260 53.739 54.000 -0.000 0.000 0.844 213 D CB 1.074 41.882 40.800 0.014 0.000 1.059 213 D HN 0.030 nan 8.370 nan 0.000 0.493 214 V N 1.376 121.274 119.914 -0.026 0.000 3.427 214 V HA 0.146 4.267 4.120 0.002 0.000 0.305 214 V C 1.593 177.672 176.094 -0.026 0.000 1.412 214 V CA 0.608 62.888 62.300 -0.034 0.000 1.086 214 V CB -0.459 31.340 31.823 -0.039 0.000 0.964 214 V HN 0.633 nan 8.190 nan 0.000 0.439 215 T N -2.751 111.789 114.554 -0.023 0.000 3.023 215 T HA 0.246 4.597 4.350 0.002 0.000 0.266 215 T C 1.868 176.558 174.700 -0.018 0.000 1.093 215 T CA 1.383 63.467 62.100 -0.026 0.000 1.129 215 T CB -0.118 68.732 68.868 -0.030 0.000 0.899 215 T HN 1.626 nan 8.240 nan 0.000 0.491 216 G N 0.175 108.973 108.800 -0.004 0.000 2.159 216 G HA2 -0.198 3.764 3.960 0.002 0.000 0.256 216 G HA3 -0.198 3.764 3.960 0.002 0.000 0.256 216 G C 1.082 176.003 174.900 0.036 0.000 0.977 216 G CA 0.141 45.252 45.100 0.018 0.000 0.652 216 G HN 0.926 nan 8.290 nan 0.000 0.531 217 G N -0.005 108.803 108.800 0.012 0.000 2.421 217 G HA2 -0.021 3.941 3.960 0.002 0.000 0.216 217 G HA3 -0.021 3.941 3.960 0.002 0.000 0.216 217 G C 1.821 176.733 174.900 0.019 0.000 1.171 217 G CA 1.670 46.778 45.100 0.013 0.000 0.775 217 G HN 0.396 nan 8.290 nan 0.000 0.543 218 M N 0.617 120.219 119.600 0.003 0.000 2.132 218 M HA 0.036 4.517 4.480 0.002 0.000 0.263 218 M C 2.427 178.735 176.300 0.014 0.000 1.065 218 M CA 1.124 56.418 55.300 -0.010 0.000 1.122 218 M CB -0.963 31.647 32.600 0.017 0.000 1.365 218 M HN 0.221 nan 8.290 nan 0.000 0.411 219 K N -0.847 119.581 120.400 0.046 0.000 2.044 219 K HA -0.231 4.090 4.320 0.002 0.000 0.210 219 K C 2.055 178.689 176.600 0.057 0.000 1.049 219 K CA 1.719 58.039 56.287 0.055 0.000 0.927 219 K CB -0.535 32.007 32.500 0.070 0.000 0.713 219 K HN 0.236 nan 8.250 nan 0.000 0.443 220 Y N 2.172 122.452 120.300 -0.033 0.000 2.181 220 Y HA -0.213 4.338 4.550 0.002 0.000 0.288 220 Y C 1.912 177.782 175.900 -0.050 0.000 1.146 220 Y CA 1.549 59.630 58.100 -0.031 0.000 1.164 220 Y CB 0.059 38.504 38.460 -0.025 0.000 0.982 220 Y HN -0.073 nan 8.280 nan 0.000 0.515 221 K N 0.082 120.429 120.400 -0.088 0.000 2.009 221 K HA -0.189 4.132 4.320 0.002 0.000 0.210 221 K C 2.053 178.564 176.600 -0.148 0.000 1.049 221 K CA 2.150 58.302 56.287 -0.226 0.000 0.929 221 K CB -0.392 31.843 32.500 -0.442 0.000 0.714 221 K HN 0.356 nan 8.250 nan 0.000 0.440 222 I N 1.213 121.729 120.570 -0.090 0.000 2.163 222 I HA -0.301 3.871 4.170 0.002 0.000 0.243 222 I C 2.222 178.244 176.117 -0.159 0.000 1.085 222 I CA 1.479 62.750 61.300 -0.049 0.000 1.347 222 I CB -0.335 37.663 38.000 -0.002 0.000 1.044 222 I HN 0.231 nan 8.210 nan 0.000 0.408 223 E N 0.260 120.344 120.200 -0.193 0.000 2.058 223 E HA -0.244 4.108 4.350 0.002 0.000 0.194 223 E C 2.247 178.668 176.600 -0.298 0.000 0.997 223 E CA 1.408 57.660 56.400 -0.245 0.000 0.801 223 E CB -0.058 29.535 29.700 -0.179 0.000 0.746 223 E HN 0.335 nan 8.360 nan 0.000 0.450 224 M N -0.066 119.320 119.600 -0.358 0.000 2.229 224 M HA -0.081 4.400 4.480 0.002 0.000 0.264 224 M C 2.222 178.417 176.300 -0.175 0.000 1.063 224 M CA 1.224 56.346 55.300 -0.297 0.000 1.114 224 M CB -0.575 31.800 32.600 -0.375 0.000 1.387 224 M HN 0.169 nan 8.290 nan 0.000 0.420 225 I N -0.728 119.764 120.570 -0.129 0.000 2.315 225 I HA -0.281 3.890 4.170 0.002 0.000 0.248 225 I C 2.742 178.769 176.117 -0.150 0.000 1.117 225 I CA 0.950 62.224 61.300 -0.043 0.000 1.404 225 I CB -0.402 37.652 38.000 0.090 0.000 1.071 225 I HN 0.315 nan 8.210 nan 0.000 0.419 226 R N 1.692 121.922 120.500 -0.451 0.000 2.061 226 R HA -0.228 4.114 4.340 0.002 0.000 0.230 226 R C 2.380 178.439 176.300 -0.402 0.000 1.140 226 R CA 1.861 57.420 56.100 -0.900 0.000 0.940 226 R CB -0.225 29.343 30.300 -1.220 0.000 0.839 226 R HN 0.159 nan 8.270 nan 0.000 0.429 227 K N 0.470 120.695 120.400 -0.292 0.000 2.034 227 K HA -0.193 4.128 4.320 0.002 0.000 0.214 227 K C 1.059 177.593 176.600 -0.110 0.000 1.051 227 K CA 2.389 58.575 56.287 -0.168 0.000 0.931 227 K CB -0.216 32.201 32.500 -0.138 0.000 0.715 227 K HN 0.390 nan 8.250 nan 0.000 0.446 228 N N 0.577 119.218 118.700 -0.099 0.000 2.383 228 N HA 0.031 4.772 4.740 0.002 0.000 0.192 228 N C -0.902 174.585 175.510 -0.038 0.000 1.141 228 N CA -0.075 52.936 53.050 -0.065 0.000 0.851 228 N CB 0.288 38.736 38.487 -0.066 0.000 0.976 228 N HN 0.131 nan 8.380 nan 0.000 0.465 229 K N 0.464 120.848 120.400 -0.025 0.000 3.689 229 K HA -0.204 4.118 4.320 0.002 0.000 0.276 229 K C -0.799 175.834 176.600 0.055 0.000 0.932 229 K CA -0.034 56.283 56.287 0.050 0.000 0.758 229 K CB -1.971 30.555 32.500 0.042 0.000 1.500 229 K HN 0.334 nan 8.250 nan 0.000 0.448 230 C N -0.381 118.957 119.300 0.064 0.000 2.656 230 C HA 0.686 5.147 4.460 0.002 0.000 0.404 230 C C 0.585 175.622 174.990 0.077 0.000 1.423 230 C CA -1.025 58.015 59.018 0.036 0.000 1.784 230 C CB 1.535 29.275 27.740 -0.000 0.000 2.093 230 C HN 0.690 nan 8.230 nan 0.000 0.492 231 R N -0.282 120.226 120.500 0.014 0.000 2.628 231 R HA 0.630 4.971 4.340 0.002 0.000 0.288 231 R C -0.775 175.475 176.300 -0.083 0.000 0.980 231 R CA 0.074 56.179 56.100 0.008 0.000 0.891 231 R CB 1.677 31.964 30.300 -0.022 0.000 1.188 231 R HN 1.094 nan 8.270 nan 0.000 0.450 232 G N 2.445 111.231 108.800 -0.024 0.000 2.677 232 G HA2 0.582 4.543 3.960 0.002 0.000 0.291 232 G HA3 0.582 4.543 3.960 0.002 0.000 0.291 232 G C -1.930 173.079 174.900 0.182 0.000 1.435 232 G CA -0.518 44.521 45.100 -0.102 0.000 0.826 232 G HN 0.272 nan 8.290 nan 0.000 0.491 233 F N -0.120 119.956 119.950 0.211 0.000 2.532 233 F HA 0.680 5.208 4.527 0.002 0.000 0.321 233 F C 0.031 176.096 175.800 0.441 0.000 1.089 233 F CA -1.770 56.396 58.000 0.276 0.000 0.926 233 F CB 2.302 41.433 39.000 0.217 0.000 1.168 233 F HN 0.226 nan 8.300 nan 0.000 0.459 234 V N 4.930 125.181 119.914 0.563 0.000 2.378 234 V HA 0.606 4.727 4.120 0.002 0.000 0.288 234 V C -0.614 175.703 176.094 0.373 0.000 1.016 234 V CA -0.653 61.872 62.300 0.376 0.000 0.840 234 V CB 0.938 32.886 31.823 0.208 0.000 0.994 234 V HN 0.647 nan 8.190 nan 0.000 0.431 235 F N 2.095 122.149 119.950 0.173 0.000 2.754 235 F HA 0.621 5.149 4.527 0.002 0.000 0.320 235 F C -0.455 175.404 175.800 0.100 0.000 1.156 235 F CA -1.298 56.771 58.000 0.115 0.000 0.950 235 F CB 1.551 40.616 39.000 0.108 0.000 1.388 235 F HN 0.256 nan 8.300 nan 0.000 0.485 236 N N 0.648 119.476 118.700 0.214 0.000 2.401 236 N HA 0.219 4.960 4.740 0.002 0.000 0.255 236 N C 0.733 176.338 175.510 0.160 0.000 1.110 236 N CA 0.403 53.517 53.050 0.105 0.000 0.949 236 N CB 1.509 40.069 38.487 0.122 0.000 1.110 236 N HN 0.989 nan 8.380 nan 0.000 0.490 237 G N 3.029 111.830 108.800 0.001 0.000 2.744 237 G HA2 -0.122 3.839 3.960 0.002 0.000 0.211 237 G HA3 -0.122 3.839 3.960 0.002 0.000 0.211 237 G C 1.099 176.058 174.900 0.100 0.000 1.143 237 G CA 0.043 45.189 45.100 0.077 0.000 0.788 237 G HN 0.636 nan 8.290 nan 0.000 0.534 238 N N -0.607 118.140 118.700 0.079 0.000 2.422 238 N HA 0.065 4.806 4.740 0.002 0.000 0.181 238 N C 0.901 176.457 175.510 0.077 0.000 1.080 238 N CA -0.048 53.043 53.050 0.068 0.000 0.893 238 N CB 0.271 38.788 38.487 0.050 0.000 0.973 238 N HN 0.151 nan 8.380 nan 0.000 0.456 239 K N 1.775 122.235 120.400 0.100 0.000 2.258 239 K HA 0.367 4.688 4.320 0.002 0.000 0.284 239 K C -0.542 176.112 176.600 0.089 0.000 1.051 239 K CA -0.529 55.811 56.287 0.089 0.000 0.923 239 K CB 0.894 33.451 32.500 0.095 0.000 1.046 239 K HN -0.072 nan 8.250 nan 0.000 0.474 240 A N 4.438 127.295 122.820 0.062 0.000 2.567 240 A HA -0.009 4.312 4.320 0.002 0.000 0.240 240 A C 0.228 177.844 177.584 0.055 0.000 1.053 240 A CA 1.013 53.080 52.037 0.050 0.000 0.755 240 A CB -0.577 18.440 19.000 0.028 0.000 0.978 240 A HN 1.209 nan 8.150 nan 0.000 0.507 241 N N 0.807 119.545 118.700 0.064 0.000 2.967 241 N HA -0.251 4.490 4.740 0.002 0.000 0.218 241 N C 1.056 176.632 175.510 0.110 0.000 0.870 241 N CA 1.380 54.486 53.050 0.092 0.000 1.030 241 N CB -1.409 37.112 38.487 0.057 0.000 1.027 241 N HN 0.859 nan 8.380 nan 0.000 0.603 242 N N 0.731 119.489 118.700 0.096 0.000 2.069 242 N HA -0.077 4.665 4.740 0.002 0.000 0.191 242 N C 1.576 177.067 175.510 -0.032 0.000 1.031 242 N CA 1.568 54.645 53.050 0.045 0.000 0.852 242 N CB -0.060 38.553 38.487 0.210 0.000 1.018 242 N HN 0.288 nan 8.380 nan 0.000 0.423 243 I N 0.056 120.723 120.570 0.161 0.000 2.226 243 I HA -0.292 3.879 4.170 0.002 0.000 0.245 243 I C 2.243 178.412 176.117 0.087 0.000 1.100 243 I CA 0.977 62.386 61.300 0.182 0.000 1.374 243 I CB -0.330 37.817 38.000 0.245 0.000 1.057 243 I HN 0.234 nan 8.210 nan 0.000 0.413 244 Y N 2.205 122.502 120.300 -0.005 0.000 2.070 244 Y HA -0.303 4.249 4.550 0.002 0.000 0.280 244 Y C 2.485 178.347 175.900 -0.064 0.000 1.148 244 Y CA 1.727 59.813 58.100 -0.023 0.000 1.125 244 Y CB -0.329 38.108 38.460 -0.037 0.000 0.975 244 Y HN -0.044 nan 8.280 nan 0.000 0.492 245 K N 0.043 120.362 120.400 -0.136 0.000 2.032 245 K HA -0.194 4.127 4.320 0.002 0.000 0.209 245 K C 2.366 178.812 176.600 -0.257 0.000 1.048 245 K CA 1.400 57.533 56.287 -0.257 0.000 0.927 245 K CB -0.510 31.909 32.500 -0.135 0.000 0.712 245 K HN 0.434 nan 8.250 nan 0.000 0.441 246 A N 1.289 123.946 122.820 -0.271 0.000 1.933 246 A HA -0.129 4.192 4.320 0.002 0.000 0.218 246 A C 2.087 179.652 177.584 -0.033 0.000 1.175 246 A CA 1.262 53.180 52.037 -0.199 0.000 0.628 246 A CB -0.607 18.023 19.000 -0.616 0.000 0.814 246 A HN 0.183 nan 8.150 nan 0.000 0.444 247 L N -0.518 120.658 121.223 -0.079 0.000 2.275 247 L HA -0.063 4.278 4.340 0.002 0.000 0.215 247 L C 1.799 178.707 176.870 0.063 0.000 1.119 247 L CA 0.505 55.336 54.840 -0.016 0.000 0.790 247 L CB -0.259 41.796 42.059 -0.008 0.000 0.919 247 L HN 0.361 nan 8.230 nan 0.000 0.443 248 L N -0.543 120.617 121.223 -0.104 0.000 2.591 248 L HA 0.125 4.466 4.340 0.002 0.000 0.228 248 L C 1.491 178.359 176.870 -0.004 0.000 1.133 248 L CA 0.704 55.471 54.840 -0.121 0.000 0.880 248 L CB -0.494 41.257 42.059 -0.514 0.000 1.033 248 L HN 0.512 nan 8.230 nan 0.000 0.450 249 G N 0.325 109.176 108.800 0.086 0.000 2.175 249 G HA2 -0.251 3.710 3.960 0.002 0.000 0.244 249 G HA3 -0.251 3.710 3.960 0.002 0.000 0.244 249 G C 0.113 175.122 174.900 0.182 0.000 0.982 249 G CA -0.261 44.953 45.100 0.189 0.000 0.641 249 G HN 0.465 nan 8.290 nan 0.000 0.527 250 E N 0.921 121.121 120.200 -0.001 0.000 2.290 250 E HA 0.409 4.760 4.350 0.002 0.000 0.277 250 E C 1.065 177.423 176.600 -0.402 0.000 1.035 250 E CA -0.068 56.240 56.400 -0.153 0.000 0.873 250 E CB 1.805 31.398 29.700 -0.178 0.000 1.029 250 E HN 0.793 nan 8.360 nan 0.000 0.419 251 V N 1.420 120.955 119.914 -0.633 0.000 2.599 251 V HA 0.079 4.200 4.120 0.002 0.000 0.300 251 V C -0.082 175.604 176.094 -0.680 0.000 1.034 251 V CA 0.002 61.610 62.300 -1.154 0.000 1.115 251 V CB 0.594 31.982 31.823 -0.726 0.000 0.934 251 V HN 0.535 nan 8.190 nan 0.000 0.485 252 E N 3.701 123.499 120.200 -0.671 0.000 2.256 252 E HA 0.604 4.955 4.350 0.002 0.000 0.268 252 E C 0.597 177.160 176.600 -0.061 0.000 0.877 252 E CA 0.333 56.548 56.400 -0.308 0.000 0.757 252 E CB 1.486 30.928 29.700 -0.431 0.000 1.183 252 E HN 1.322 nan 8.360 nan 0.000 0.418 253 G N 3.487 112.296 108.800 0.015 0.000 2.557 253 G HA2 -0.285 3.676 3.960 0.002 0.000 0.292 253 G HA3 -0.285 3.676 3.960 0.002 0.000 0.292 253 G C -0.117 174.815 174.900 0.054 0.000 1.162 253 G CA 0.387 45.545 45.100 0.097 0.000 0.964 253 G HN 0.511 nan 8.290 nan 0.000 0.541 254 T N 1.736 116.362 114.554 0.121 0.000 2.779 254 T HA 0.546 4.897 4.350 0.002 0.000 0.280 254 T C -0.088 174.712 174.700 0.167 0.000 0.987 254 T CA 0.162 62.324 62.100 0.104 0.000 0.966 254 T CB 1.741 70.676 68.868 0.113 0.000 0.933 254 T HN 0.665 nan 8.240 nan 0.000 0.442 255 E N 3.793 124.061 120.200 0.113 0.000 2.227 255 E HA 0.409 4.761 4.350 0.002 0.000 0.282 255 E C -0.947 175.765 176.600 0.188 0.000 1.015 255 E CA -0.544 55.991 56.400 0.225 0.000 0.823 255 E CB 0.603 30.373 29.700 0.116 0.000 1.081 255 E HN 0.546 nan 8.360 nan 0.000 0.396 256 I N 4.308 125.024 120.570 0.244 0.000 2.390 256 I HA 0.226 4.397 4.170 0.002 0.000 0.283 256 I C -0.838 175.383 176.117 0.175 0.000 1.016 256 I CA -0.687 60.735 61.300 0.203 0.000 1.151 256 I CB 1.477 39.629 38.000 0.253 0.000 1.293 256 I HN 0.475 nan 8.210 nan 0.000 0.458 257 D N 5.840 126.239 120.400 -0.002 0.000 2.549 257 D HA 0.429 5.070 4.640 0.002 0.000 0.251 257 D C -0.655 175.417 176.300 -0.379 0.000 1.153 257 D CA -0.206 53.750 54.000 -0.073 0.000 0.861 257 D CB 1.057 41.820 40.800 -0.061 0.000 1.207 257 D HN 0.292 nan 8.370 nan 0.000 0.543 258 F N 1.253 121.202 119.950 -0.002 0.000 2.837 258 F HA 0.154 4.682 4.527 0.002 0.000 0.328 258 F C 0.745 176.535 175.800 -0.016 0.000 1.173 258 F CA -0.538 57.453 58.000 -0.015 0.000 1.160 258 F CB 0.446 39.429 39.000 -0.029 0.000 1.115 258 F HN 0.188 nan 8.300 nan 0.000 0.512 259 S N -0.233 115.518 115.700 0.084 0.000 2.576 259 S HA 0.358 4.829 4.470 0.002 0.000 0.276 259 S C 0.067 174.686 174.600 0.031 0.000 1.339 259 S CA -0.617 57.612 58.200 0.049 0.000 1.039 259 S CB 1.435 64.647 63.200 0.020 0.000 0.902 259 S HN 0.313 nan 8.310 nan 0.000 0.516 260 E N 0.000 120.216 120.200 0.026 0.000 2.725 260 E HA 0.000 4.351 4.350 0.002 0.000 0.291 260 E CA 0.000 56.410 56.400 0.018 0.000 0.976 260 E CB 0.000 29.712 29.700 0.019 0.000 0.812 260 E HN 0.000 nan 8.360 nan 0.000 0.440