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 3dwr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSLAVEAVKD FLLKLQDDIC EALEAEDGQA TFVEDKWTRE GGGGGRTRVM DATA SEQUENCE VDGAVIEKGG VNFSHVYGXX XXXXXXXXXX XXXGCNFEAM GVSLVIHPKN DATA SEQUENCE PHVPTSHANV RLFVAEREGK EPVWWFGGGF DLTPYYAVEE DCRDFHQVAQ DATA SEQUENCE DLCKPFGADV YARFKGWCDE YFFIPYRNEA RGIGGLFFDD LNEWPFEKCF DATA SEQUENCE EFVQAVGKGY MDAYIPIVNR RKNTPYTEQQ VEFQEFRRGR YAEFNLVIDR DATA SEQUENCE GTKFGLQSGG RTESILISLP PRARWGYNWQ PEPGTPEARL TEYFLTKRQW DATA SEQUENCE V 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 0.000 176.191 176.300 -0.182 0.000 1.140 1 M CA 0.000 55.168 55.300 -0.220 0.000 0.988 1 M CB 0.000 32.472 32.600 -0.213 0.000 1.302 2 S N 1.346 116.987 115.700 -0.099 0.000 2.353 2 S HA -0.063 4.407 4.470 -0.001 0.000 0.222 2 S C 1.696 176.254 174.600 -0.071 0.000 1.035 2 S CA 1.346 59.510 58.200 -0.060 0.000 1.025 2 S CB -0.216 62.968 63.200 -0.025 0.000 0.902 2 S HN 0.415 nan 8.310 nan 0.000 0.440 3 L N 1.117 122.297 121.223 -0.073 0.000 2.046 3 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 3 L C 2.842 179.667 176.870 -0.076 0.000 1.077 3 L CA 1.182 55.990 54.840 -0.054 0.000 0.747 3 L CB -0.786 41.251 42.059 -0.036 0.000 0.896 3 L HN 0.329 nan 8.230 nan 0.000 0.432 4 A N -0.200 122.524 122.820 -0.159 0.000 1.883 4 A HA -0.177 4.143 4.320 -0.001 0.000 0.217 4 A C 2.318 179.792 177.584 -0.184 0.000 1.186 4 A CA 2.058 53.959 52.037 -0.227 0.000 0.624 4 A CB -0.921 17.686 19.000 -0.655 0.000 0.822 4 A HN 0.203 nan 8.150 nan 0.000 0.444 5 V N 0.205 119.995 119.914 -0.207 0.000 2.427 5 V HA -0.189 3.931 4.120 -0.001 0.000 0.248 5 V C 2.527 178.555 176.094 -0.109 0.000 1.051 5 V CA 1.975 64.186 62.300 -0.148 0.000 1.048 5 V CB -0.716 31.023 31.823 -0.139 0.000 0.666 5 V HN 0.508 nan 8.190 nan 0.000 0.456 6 E N 0.471 120.627 120.200 -0.073 0.000 2.110 6 E HA -0.191 4.159 4.350 -0.001 0.000 0.193 6 E C 2.379 178.972 176.600 -0.011 0.000 0.988 6 E CA 1.519 57.895 56.400 -0.039 0.000 0.804 6 E CB -0.428 29.263 29.700 -0.016 0.000 0.745 6 E HN 0.581 nan 8.360 nan 0.000 0.458 7 A N 0.952 123.772 122.820 0.001 0.000 1.933 7 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 7 A C 2.617 180.260 177.584 0.099 0.000 1.175 7 A CA 1.343 53.435 52.037 0.092 0.000 0.628 7 A CB -0.609 18.487 19.000 0.159 0.000 0.814 7 A HN 0.130 nan 8.150 nan 0.000 0.444 8 V N 0.452 120.260 119.914 -0.177 0.000 2.295 8 V HA -0.290 3.829 4.120 -0.001 0.000 0.246 8 V C 2.540 178.716 176.094 0.136 0.000 1.049 8 V CA 2.372 64.576 62.300 -0.160 0.000 1.024 8 V CB -0.697 30.977 31.823 -0.248 0.000 0.648 8 V HN 0.674 nan 8.190 nan 0.000 0.447 9 K N -0.033 120.382 120.400 0.025 0.000 2.044 9 K HA -0.282 4.038 4.320 -0.001 0.000 0.210 9 K C 1.888 178.475 176.600 -0.022 0.000 1.049 9 K CA 2.264 58.559 56.287 0.013 0.000 0.927 9 K CB -0.337 32.115 32.500 -0.081 0.000 0.713 9 K HN 0.451 nan 8.250 nan 0.000 0.443 10 D N 0.088 120.503 120.400 0.025 0.000 2.123 10 D HA -0.182 4.457 4.640 -0.001 0.000 0.196 10 D C 1.634 177.980 176.300 0.077 0.000 0.992 10 D CA 1.048 55.062 54.000 0.024 0.000 0.833 10 D CB -0.392 40.453 40.800 0.074 0.000 0.954 10 D HN 0.269 nan 8.370 nan 0.000 0.455 11 F N 1.336 121.354 119.950 0.114 0.000 2.102 11 F HA -0.139 4.388 4.527 -0.001 0.000 0.298 11 F C 2.029 177.888 175.800 0.099 0.000 1.105 11 F CA 1.203 59.297 58.000 0.156 0.000 1.239 11 F CB -0.503 38.714 39.000 0.362 0.000 0.991 11 F HN -0.099 nan 8.300 nan 0.000 0.474 12 L N -0.066 121.006 121.223 -0.251 0.000 2.046 12 L HA -0.231 4.108 4.340 -0.001 0.000 0.208 12 L C 2.573 179.263 176.870 -0.300 0.000 1.077 12 L CA 1.319 55.969 54.840 -0.316 0.000 0.747 12 L CB -0.850 41.288 42.059 0.131 0.000 0.896 12 L HN 0.240 nan 8.230 nan 0.000 0.432 13 L N -0.185 120.826 121.223 -0.353 0.000 2.083 13 L HA -0.235 4.104 4.340 -0.001 0.000 0.209 13 L C 2.702 179.423 176.870 -0.248 0.000 1.083 13 L CA 1.360 55.961 54.840 -0.398 0.000 0.752 13 L CB -0.477 41.296 42.059 -0.475 0.000 0.899 13 L HN 0.254 nan 8.230 nan 0.000 0.433 14 K N 0.408 120.679 120.400 -0.214 0.000 2.057 14 K HA -0.217 4.103 4.320 -0.001 0.000 0.206 14 K C 2.182 178.679 176.600 -0.172 0.000 1.050 14 K CA 1.207 57.404 56.287 -0.150 0.000 0.935 14 K CB -0.099 32.354 32.500 -0.079 0.000 0.715 14 K HN 0.067 nan 8.250 nan 0.000 0.439 15 L N 1.941 122.976 121.223 -0.313 0.000 2.042 15 L HA -0.231 4.109 4.340 -0.001 0.000 0.210 15 L C 2.547 179.333 176.870 -0.140 0.000 1.076 15 L CA 1.893 56.564 54.840 -0.281 0.000 0.749 15 L CB -0.659 41.064 42.059 -0.559 0.000 0.893 15 L HN 0.367 nan 8.230 nan 0.000 0.432 16 Q N -0.862 118.857 119.800 -0.135 0.000 2.061 16 Q HA -0.266 4.073 4.340 -0.001 0.000 0.204 16 Q C 1.757 177.745 176.000 -0.020 0.000 0.984 16 Q CA 2.299 58.073 55.803 -0.048 0.000 0.846 16 Q CB -0.156 28.560 28.738 -0.037 0.000 0.902 16 Q HN 0.558 nan 8.270 nan 0.000 0.421 17 D N 0.415 120.783 120.400 -0.053 0.000 2.117 17 D HA -0.131 4.508 4.640 -0.001 0.000 0.198 17 D C 1.527 177.811 176.300 -0.027 0.000 0.982 17 D CA 1.246 55.220 54.000 -0.043 0.000 0.828 17 D CB -0.318 40.442 40.800 -0.067 0.000 0.967 17 D HN 0.330 nan 8.370 nan 0.000 0.464 18 D N 0.266 120.649 120.400 -0.029 0.000 2.117 18 D HA -0.089 4.551 4.640 -0.001 0.000 0.197 18 D C 2.269 178.586 176.300 0.028 0.000 0.987 18 D CA 0.452 54.448 54.000 -0.007 0.000 0.829 18 D CB -0.228 40.568 40.800 -0.007 0.000 0.961 18 D HN 0.277 nan 8.370 nan 0.000 0.460 19 I N 0.283 120.884 120.570 0.051 0.000 2.252 19 I HA -0.256 3.913 4.170 -0.001 0.000 0.245 19 I C 2.388 178.588 176.117 0.138 0.000 1.102 19 I CA 0.525 61.895 61.300 0.117 0.000 1.385 19 I CB -0.148 37.941 38.000 0.147 0.000 1.064 19 I HN 0.070 nan 8.210 nan 0.000 0.414 20 C N 0.357 119.733 119.300 0.127 0.000 2.429 20 C HA -0.159 4.301 4.460 -0.001 0.000 0.277 20 C C 2.838 177.900 174.990 0.120 0.000 1.262 20 C CA 0.769 59.907 59.018 0.200 0.000 1.733 20 C CB -0.897 26.955 27.740 0.188 0.000 2.010 20 C HN 0.502 nan 8.230 nan 0.000 0.483 21 E N 1.122 121.333 120.200 0.019 0.000 2.058 21 E HA -0.173 4.176 4.350 -0.001 0.000 0.194 21 E C 2.314 178.931 176.600 0.028 0.000 0.997 21 E CA 1.814 58.203 56.400 -0.017 0.000 0.801 21 E CB -0.362 29.316 29.700 -0.037 0.000 0.746 21 E HN 0.568 nan 8.360 nan 0.000 0.450 22 A N 0.939 123.786 122.820 0.045 0.000 1.902 22 A HA -0.143 4.177 4.320 -0.001 0.000 0.217 22 A C 2.481 180.101 177.584 0.059 0.000 1.181 22 A CA 1.278 53.338 52.037 0.038 0.000 0.623 22 A CB -0.648 18.372 19.000 0.034 0.000 0.818 22 A HN 0.285 nan 8.150 nan 0.000 0.443 23 L N -1.123 120.170 121.223 0.117 0.000 2.072 23 L HA -0.138 4.201 4.340 -0.001 0.000 0.205 23 L C 2.646 179.604 176.870 0.146 0.000 1.079 23 L CA 1.584 56.508 54.840 0.141 0.000 0.752 23 L CB -0.380 41.801 42.059 0.203 0.000 0.906 23 L HN 0.462 nan 8.230 nan 0.000 0.436 24 E N 0.720 121.042 120.200 0.203 0.000 2.153 24 E HA -0.194 4.156 4.350 -0.001 0.000 0.194 24 E C 2.057 178.715 176.600 0.097 0.000 0.988 24 E CA 1.349 57.872 56.400 0.205 0.000 0.811 24 E CB -0.078 29.747 29.700 0.208 0.000 0.746 24 E HN 0.357 nan 8.360 nan 0.000 0.466 25 A N 0.757 123.610 122.820 0.055 0.000 1.978 25 A HA -0.169 4.150 4.320 -0.001 0.000 0.220 25 A C 1.938 179.535 177.584 0.022 0.000 1.170 25 A CA 1.638 53.691 52.037 0.026 0.000 0.636 25 A CB -0.438 18.567 19.000 0.008 0.000 0.810 25 A HN 0.200 nan 8.150 nan 0.000 0.448 26 E N -0.285 119.929 120.200 0.024 0.000 2.230 26 E HA -0.095 4.255 4.350 -0.001 0.000 0.192 26 E C 1.426 178.039 176.600 0.022 0.000 0.987 26 E CA 0.921 57.325 56.400 0.007 0.000 0.841 26 E CB -0.197 29.491 29.700 -0.019 0.000 0.783 26 E HN 0.707 nan 8.360 nan 0.000 0.481 27 D N -0.563 119.866 120.400 0.048 0.000 2.232 27 D HA -0.058 4.581 4.640 -0.001 0.000 0.220 27 D C 1.438 177.771 176.300 0.055 0.000 0.982 27 D CA 1.847 55.880 54.000 0.055 0.000 0.892 27 D CB 0.472 41.318 40.800 0.077 0.000 1.040 27 D HN 0.230 nan 8.370 nan 0.000 0.463 28 G N 0.730 109.571 108.800 0.069 0.000 2.241 28 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.244 28 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.244 28 G C 0.661 175.602 174.900 0.068 0.000 0.998 28 G CA 0.775 45.910 45.100 0.058 0.000 0.621 28 G HN 0.571 nan 8.290 nan 0.000 0.519 29 Q N -0.999 118.849 119.800 0.080 0.000 2.052 29 Q HA 0.704 5.044 4.340 -0.001 0.000 0.250 29 Q C 0.265 176.315 176.000 0.083 0.000 0.851 29 Q CA 0.321 56.170 55.803 0.078 0.000 1.029 29 Q CB 0.401 29.170 28.738 0.052 0.000 1.274 29 Q HN 1.365 nan 8.270 nan 0.000 0.411 30 A N 0.920 123.808 122.820 0.114 0.000 2.340 30 A HA 0.562 4.882 4.320 -0.001 0.000 0.268 30 A C 0.112 177.758 177.584 0.103 0.000 1.100 30 A CA -0.001 52.065 52.037 0.048 0.000 0.803 30 A CB 0.735 19.704 19.000 -0.052 0.000 1.043 30 A HN 0.278 nan 8.150 nan 0.000 0.488 31 T N 2.585 117.148 114.554 0.015 0.000 2.780 31 T HA 0.463 4.813 4.350 -0.001 0.000 0.294 31 T C -0.667 174.026 174.700 -0.011 0.000 0.949 31 T CA 0.525 62.665 62.100 0.067 0.000 1.074 31 T CB -0.218 68.667 68.868 0.028 0.000 0.910 31 T HN 0.323 nan 8.240 nan 0.000 0.501 32 F N 2.349 122.316 119.950 0.027 0.000 2.421 32 F HA 0.590 5.117 4.527 -0.001 0.000 0.337 32 F C 0.159 175.979 175.800 0.033 0.000 1.105 32 F CA -0.744 57.275 58.000 0.032 0.000 1.049 32 F CB 1.401 40.418 39.000 0.029 0.000 1.139 32 F HN 0.205 nan 8.300 nan 0.000 0.479 33 V N 1.790 121.807 119.914 0.171 0.000 2.823 33 V HA 0.568 4.688 4.120 -0.001 0.000 0.312 33 V C -0.842 175.341 176.094 0.150 0.000 1.072 33 V CA -0.999 61.375 62.300 0.123 0.000 0.937 33 V CB 1.981 33.843 31.823 0.065 0.000 1.013 33 V HN 0.754 nan 8.190 nan 0.000 0.430 34 E N 1.403 121.682 120.200 0.131 0.000 2.292 34 E HA 0.487 4.837 4.350 -0.001 0.000 0.272 34 E C -1.989 174.696 176.600 0.141 0.000 0.881 34 E CA -0.621 55.863 56.400 0.140 0.000 0.754 34 E CB 2.152 31.925 29.700 0.122 0.000 1.201 34 E HN 0.787 nan 8.360 nan 0.000 0.425 35 D N 3.407 123.921 120.400 0.190 0.000 2.646 35 D HA 0.380 5.019 4.640 -0.001 0.000 0.245 35 D C -0.937 175.577 176.300 0.356 0.000 1.099 35 D CA -0.567 53.581 54.000 0.245 0.000 0.849 35 D CB 1.944 42.884 40.800 0.233 0.000 1.448 35 D HN 0.240 nan 8.370 nan 0.000 0.489 36 K N 1.485 122.082 120.400 0.327 0.000 2.422 36 K HA 0.600 4.920 4.320 -0.001 0.000 0.251 36 K C -1.055 175.773 176.600 0.381 0.000 0.933 36 K CA -0.930 55.505 56.287 0.247 0.000 0.798 36 K CB 2.762 35.311 32.500 0.082 0.000 1.238 36 K HN 0.550 nan 8.250 nan 0.000 0.428 37 W N -0.263 121.074 121.300 0.062 0.000 3.025 37 W HA 0.561 5.220 4.660 -0.001 0.000 0.343 37 W C -1.130 175.422 176.519 0.055 0.000 1.246 37 W CA -0.846 56.527 57.345 0.047 0.000 1.178 37 W CB 0.497 29.978 29.460 0.036 0.000 1.463 37 W HN 0.583 nan 8.180 nan 0.000 0.578 38 T N -0.597 114.037 114.554 0.133 0.000 2.887 38 T HA 0.762 5.112 4.350 -0.001 0.000 0.292 38 T C -0.880 173.923 174.700 0.172 0.000 1.087 38 T CA -1.182 60.942 62.100 0.040 0.000 1.009 38 T CB 2.126 71.003 68.868 0.015 0.000 1.203 38 T HN 0.668 nan 8.240 nan 0.000 0.518 39 R N 0.868 121.428 120.500 0.100 0.000 2.740 39 R HA 0.347 4.687 4.340 -0.001 0.000 0.282 39 R C 1.480 177.799 176.300 0.032 0.000 0.969 39 R CA -0.624 55.535 56.100 0.099 0.000 0.918 39 R CB 1.778 32.141 30.300 0.105 0.000 1.175 39 R HN 1.093 nan 8.270 nan 0.000 0.464 40 E N 1.092 121.305 120.200 0.022 0.000 2.097 40 E HA -0.180 4.169 4.350 -0.001 0.000 0.196 40 E C 1.458 178.030 176.600 -0.046 0.000 1.000 40 E CA 1.763 58.157 56.400 -0.010 0.000 0.804 40 E CB -0.285 29.411 29.700 -0.007 0.000 0.740 40 E HN 0.810 nan 8.360 nan 0.000 0.454 41 G N 1.063 109.836 108.800 -0.045 0.000 2.479 41 G HA2 0.144 4.103 3.960 -0.001 0.000 0.220 41 G HA3 0.144 4.103 3.960 -0.001 0.000 0.220 41 G C 0.746 175.526 174.900 -0.199 0.000 1.115 41 G CA 0.548 45.590 45.100 -0.097 0.000 0.757 41 G HN 0.737 nan 8.290 nan 0.000 0.560 42 G N -2.752 105.964 108.800 -0.140 0.000 2.459 42 G HA2 0.531 4.491 3.960 -0.001 0.000 0.685 42 G HA3 0.531 4.491 3.960 -0.001 0.000 0.685 42 G C 0.297 175.220 174.900 0.038 0.000 1.303 42 G CA 0.096 45.081 45.100 -0.192 0.000 0.907 42 G HN 2.109 nan 8.290 nan 0.000 0.632 43 G N -1.081 107.744 108.800 0.042 0.000 2.725 43 G HA2 0.525 4.485 3.960 -0.001 0.000 0.220 43 G HA3 0.525 4.485 3.960 -0.001 0.000 0.220 43 G C 1.140 175.998 174.900 -0.071 0.000 1.357 43 G CA 0.973 46.011 45.100 -0.102 0.000 0.866 43 G HN 3.137 nan 8.290 nan 0.000 0.548 44 G N -2.544 106.172 108.800 -0.139 0.000 2.398 44 G HA2 0.782 4.742 3.960 -0.001 0.000 0.251 44 G HA3 0.782 4.742 3.960 -0.001 0.000 0.251 44 G C 0.175 174.682 174.900 -0.656 0.000 1.277 44 G CA 1.037 45.904 45.100 -0.387 0.000 0.927 44 G HN 2.830 nan 8.290 nan 0.000 0.477 45 G N -1.184 106.796 108.800 -1.367 0.000 2.559 45 G HA2 0.743 4.703 3.960 -0.001 0.000 0.291 45 G HA3 0.743 4.703 3.960 -0.001 0.000 0.291 45 G C -1.638 172.665 174.900 -0.996 0.000 1.424 45 G CA -0.124 44.239 45.100 -1.228 0.000 0.786 45 G HN 0.836 nan 8.290 nan 0.000 0.485 46 R N 0.067 120.400 120.500 -0.279 0.000 2.515 46 R HA 0.603 4.942 4.340 -0.001 0.000 0.291 46 R C -1.433 174.981 176.300 0.190 0.000 1.046 46 R CA -0.432 55.672 56.100 0.005 0.000 0.914 46 R CB 1.761 32.075 30.300 0.023 0.000 1.191 46 R HN 0.528 nan 8.270 nan 0.000 0.435 47 T N 4.552 119.287 114.554 0.301 0.000 2.792 47 T HA 0.481 4.830 4.350 -0.001 0.000 0.280 47 T C -0.507 174.314 174.700 0.202 0.000 0.990 47 T CA -0.678 61.585 62.100 0.272 0.000 0.960 47 T CB 1.164 70.225 68.868 0.322 0.000 0.939 47 T HN 0.390 nan 8.240 nan 0.000 0.439 48 R N 1.960 122.564 120.500 0.173 0.000 2.445 48 R HA 0.732 5.071 4.340 -0.001 0.000 0.308 48 R C -1.222 175.162 176.300 0.139 0.000 0.961 48 R CA -0.800 55.411 56.100 0.184 0.000 0.862 48 R CB 1.871 32.303 30.300 0.219 0.000 1.144 48 R HN 0.358 nan 8.270 nan 0.000 0.447 49 V N 4.381 124.347 119.914 0.087 0.000 2.638 49 V HA 0.416 4.536 4.120 -0.001 0.000 0.306 49 V C -0.042 175.896 176.094 -0.260 0.000 1.052 49 V CA -0.967 61.311 62.300 -0.037 0.000 0.885 49 V CB 1.823 33.642 31.823 -0.006 0.000 0.999 49 V HN 0.767 nan 8.190 nan 0.000 0.424 50 M N 4.773 124.104 119.600 -0.449 0.000 2.268 50 M HA 0.938 5.418 4.480 -0.001 0.000 0.344 50 M C -1.293 174.799 176.300 -0.346 0.000 1.106 50 M CA -0.497 54.332 55.300 -0.786 0.000 1.010 50 M CB 1.944 33.863 32.600 -1.135 0.000 1.649 50 M HN 0.454 nan 8.290 nan 0.000 0.443 51 V N 2.916 122.672 119.914 -0.263 0.000 3.007 51 V HA 0.411 4.531 4.120 -0.001 0.000 0.311 51 V C -0.882 175.163 176.094 -0.082 0.000 1.120 51 V CA -0.025 62.200 62.300 -0.124 0.000 0.980 51 V CB 2.126 33.901 31.823 -0.080 0.000 1.033 51 V HN 1.037 nan 8.190 nan 0.000 0.429 52 D N 2.830 123.201 120.400 -0.048 0.000 2.723 52 D HA -0.135 4.505 4.640 -0.001 0.000 0.236 52 D C 0.326 176.620 176.300 -0.011 0.000 1.138 52 D CA 1.442 55.428 54.000 -0.022 0.000 0.676 52 D CB -1.002 39.789 40.800 -0.015 0.000 1.069 52 D HN 1.056 nan 8.370 nan 0.000 0.430 53 G N -0.888 107.904 108.800 -0.014 0.000 2.543 53 G HA2 0.531 4.491 3.960 -0.001 0.000 0.290 53 G HA3 0.531 4.491 3.960 -0.001 0.000 0.290 53 G C 1.179 176.093 174.900 0.023 0.000 1.310 53 G CA 0.044 45.149 45.100 0.008 0.000 1.025 53 G HN 0.218 nan 8.290 nan 0.000 0.502 54 A N -1.526 121.315 122.820 0.035 0.000 2.066 54 A HA 0.262 4.581 4.320 -0.001 0.000 0.218 54 A C 1.833 179.445 177.584 0.047 0.000 1.157 54 A CA 1.772 53.835 52.037 0.044 0.000 0.670 54 A CB -0.046 18.980 19.000 0.043 0.000 0.804 54 A HN 0.492 nan 8.150 nan 0.000 0.453 55 V N -0.916 119.018 119.914 0.034 0.000 3.103 55 V HA 0.222 4.342 4.120 -0.001 0.000 0.229 55 V C 0.079 176.184 176.094 0.018 0.000 1.304 55 V CA 0.016 62.332 62.300 0.027 0.000 1.298 55 V CB 0.132 31.970 31.823 0.024 0.000 1.093 55 V HN 0.279 nan 8.190 nan 0.000 0.489 56 I N 1.634 122.215 120.570 0.018 0.000 2.312 56 I HA 0.314 4.483 4.170 -0.001 0.000 0.290 56 I C 1.226 177.335 176.117 -0.012 0.000 1.008 56 I CA 0.266 61.574 61.300 0.013 0.000 1.226 56 I CB 0.961 38.968 38.000 0.012 0.000 1.371 56 I HN 0.381 nan 8.210 nan 0.000 0.468 57 E N 5.622 125.818 120.200 -0.007 0.000 2.086 57 E HA -0.017 4.333 4.350 -0.001 0.000 0.190 57 E C 0.454 177.042 176.600 -0.021 0.000 0.975 57 E CA 0.916 57.304 56.400 -0.021 0.000 0.813 57 E CB 0.600 30.279 29.700 -0.035 0.000 0.768 57 E HN 0.493 nan 8.360 nan 0.000 0.457 58 K N -0.480 119.926 120.400 0.010 0.000 2.656 58 K HA 0.399 4.718 4.320 -0.001 0.000 0.253 58 K C -1.663 174.953 176.600 0.028 0.000 1.002 58 K CA -0.292 56.005 56.287 0.017 0.000 0.880 58 K CB 1.679 34.210 32.500 0.052 0.000 1.232 58 K HN 0.144 nan 8.250 nan 0.000 0.456 59 G N 1.890 110.672 108.800 -0.029 0.000 2.737 59 G HA2 0.592 4.551 3.960 -0.001 0.000 0.290 59 G HA3 0.592 4.551 3.960 -0.001 0.000 0.290 59 G C -0.829 174.056 174.900 -0.026 0.000 1.482 59 G CA -0.751 44.332 45.100 -0.028 0.000 1.017 59 G HN 0.558 nan 8.290 nan 0.000 0.529 60 G N -0.077 108.727 108.800 0.005 0.000 2.415 60 G HA2 0.591 4.550 3.960 -0.001 0.000 0.327 60 G HA3 0.591 4.550 3.960 -0.001 0.000 0.327 60 G C -1.036 173.893 174.900 0.049 0.000 1.182 60 G CA -0.626 44.496 45.100 0.037 0.000 0.924 60 G HN 0.851 nan 8.290 nan 0.000 0.470 61 V N 2.082 122.042 119.914 0.077 0.000 2.447 61 V HA 0.338 4.458 4.120 -0.001 0.000 0.292 61 V C -0.524 175.637 176.094 0.112 0.000 1.021 61 V CA -1.108 61.237 62.300 0.076 0.000 0.850 61 V CB 1.373 33.245 31.823 0.082 0.000 1.005 61 V HN 0.758 nan 8.190 nan 0.000 0.426 62 N N 3.280 122.049 118.700 0.114 0.000 2.399 62 N HA 0.609 5.349 4.740 -0.001 0.000 0.295 62 N C -1.324 174.278 175.510 0.153 0.000 1.048 62 N CA -0.439 52.705 53.050 0.157 0.000 0.886 62 N CB 1.586 40.170 38.487 0.162 0.000 1.185 62 N HN 0.556 nan 8.380 nan 0.000 0.487 63 F N 2.415 122.376 119.950 0.019 0.000 2.458 63 F HA 0.695 5.222 4.527 -0.001 0.000 0.336 63 F C -0.749 175.021 175.800 -0.051 0.000 1.114 63 F CA -0.227 57.751 58.000 -0.038 0.000 0.987 63 F CB 1.298 40.248 39.000 -0.084 0.000 1.130 63 F HN 0.360 nan 8.300 nan 0.000 0.458 64 S N 4.150 119.252 115.700 -0.996 0.000 2.588 64 S HA 0.392 4.861 4.470 -0.001 0.000 0.275 64 S C -1.887 172.157 174.600 -0.926 0.000 1.130 64 S CA -0.636 57.099 58.200 -0.776 0.000 0.855 64 S CB 1.535 64.606 63.200 -0.214 0.000 1.116 64 S HN 0.825 nan 8.310 nan 0.000 0.472 65 H N 0.836 119.526 119.070 -0.634 0.000 3.018 65 H HA 0.641 5.197 4.556 -0.000 0.000 0.334 65 H C -1.867 173.274 175.328 -0.313 0.000 0.983 65 H CA -0.498 55.271 56.048 -0.464 0.000 1.363 65 H CB 0.832 30.436 29.762 -0.265 0.000 1.668 65 H HN 0.353 nan 8.280 nan 0.000 0.513 66 V N 5.827 125.571 119.914 -0.284 0.000 2.680 66 V HA 0.302 4.421 4.120 -0.001 0.000 0.309 66 V C -1.089 174.691 176.094 -0.523 0.000 1.052 66 V CA -0.611 61.533 62.300 -0.260 0.000 0.908 66 V CB 1.720 33.526 31.823 -0.028 0.000 1.001 66 V HN 0.627 nan 8.190 nan 0.000 0.431 67 Y N 1.842 121.940 120.300 -0.337 0.000 2.376 67 Y HA 0.835 5.385 4.550 -0.001 0.000 0.340 67 Y C 0.624 176.196 175.900 -0.547 0.000 0.965 67 Y CA -0.227 57.602 58.100 -0.451 0.000 1.078 67 Y CB 2.473 40.740 38.460 -0.321 0.000 1.193 67 Y HN 0.837 nan 8.280 nan 0.000 0.452 85 C N 1.638 121.031 119.300 0.156 0.000 2.370 85 C HA 0.638 5.098 4.460 -0.001 0.000 0.354 85 C C 0.256 175.392 174.990 0.242 0.000 1.218 85 C CA -0.913 58.206 59.018 0.169 0.000 2.154 85 C CB 0.844 28.680 27.740 0.160 0.000 2.391 85 C HN 0.422 nan 8.230 nan 0.000 0.540 86 N N 1.846 120.658 118.700 0.187 0.000 2.492 86 N HA 0.467 5.206 4.740 -0.001 0.000 0.260 86 N C -0.670 175.000 175.510 0.266 0.000 1.215 86 N CA 0.258 53.407 53.050 0.165 0.000 0.923 86 N CB 0.293 38.831 38.487 0.086 0.000 1.092 86 N HN 0.648 nan 8.380 nan 0.000 0.448 87 F N -1.590 118.440 119.950 0.132 0.000 2.643 87 F HA 0.629 5.156 4.527 -0.001 0.000 0.314 87 F C -0.429 175.400 175.800 0.049 0.000 1.096 87 F CA -1.146 56.919 58.000 0.109 0.000 0.953 87 F CB 1.545 40.640 39.000 0.159 0.000 1.345 87 F HN 0.304 nan 8.300 nan 0.000 0.468 88 E N 1.396 121.662 120.200 0.109 0.000 2.248 88 E HA 0.769 5.118 4.350 -0.001 0.000 0.267 88 E C -1.796 174.723 176.600 -0.135 0.000 0.877 88 E CA -1.185 55.095 56.400 -0.200 0.000 0.759 88 E CB 2.131 31.704 29.700 -0.212 0.000 1.182 88 E HN 1.111 nan 8.360 nan 0.000 0.418 89 A N 4.254 126.896 122.820 -0.296 0.000 2.515 89 A HA 0.785 5.105 4.320 -0.001 0.000 0.298 89 A C -0.939 176.394 177.584 -0.419 0.000 1.059 89 A CA -0.841 50.838 52.037 -0.597 0.000 0.698 89 A CB 1.309 19.598 19.000 -1.185 0.000 1.289 89 A HN 0.667 nan 8.150 nan 0.000 0.404 90 M N 0.706 120.030 119.600 -0.460 0.000 2.520 90 M HA 0.895 5.375 4.480 -0.001 0.000 0.283 90 M C -0.295 175.814 176.300 -0.318 0.000 1.237 90 M CA -0.316 54.745 55.300 -0.398 0.000 0.885 90 M CB 2.172 34.542 32.600 -0.383 0.000 1.727 90 M HN 1.677 nan 8.290 nan 0.000 0.468 91 G N 0.618 109.216 108.800 -0.337 0.000 2.451 91 G HA2 0.560 4.520 3.960 -0.001 0.000 0.292 91 G HA3 0.560 4.520 3.960 -0.001 0.000 0.292 91 G C -2.362 172.472 174.900 -0.111 0.000 1.427 91 G CA -0.695 44.321 45.100 -0.140 0.000 0.792 91 G HN 0.707 nan 8.290 nan 0.000 0.498 92 V N 0.240 120.155 119.914 0.001 0.000 2.555 92 V HA 0.820 4.940 4.120 -0.001 0.000 0.302 92 V C -0.003 176.085 176.094 -0.010 0.000 1.038 92 V CA -0.601 61.712 62.300 0.022 0.000 0.887 92 V CB 1.696 33.537 31.823 0.030 0.000 0.991 92 V HN 0.957 nan 8.190 nan 0.000 0.434 93 S N 4.530 120.236 115.700 0.008 0.000 2.536 93 S HA 0.916 5.385 4.470 -0.001 0.000 0.287 93 S C -1.285 173.318 174.600 0.005 0.000 1.101 93 S CA -0.551 57.658 58.200 0.015 0.000 0.950 93 S CB 1.380 64.645 63.200 0.108 0.000 1.056 93 S HN 0.814 nan 8.310 nan 0.000 0.481 94 L N 1.856 123.044 121.223 -0.057 0.000 2.466 94 L HA 0.976 5.316 4.340 -0.001 0.000 0.258 94 L C -1.643 175.216 176.870 -0.018 0.000 0.973 94 L CA -0.868 53.937 54.840 -0.058 0.000 0.826 94 L CB 1.795 43.757 42.059 -0.162 0.000 1.372 94 L HN 0.345 nan 8.230 nan 0.000 0.409 95 V N 3.362 123.271 119.914 -0.009 0.000 2.668 95 V HA 0.601 4.721 4.120 -0.001 0.000 0.304 95 V C -0.793 175.180 176.094 -0.202 0.000 1.071 95 V CA -0.300 61.952 62.300 -0.079 0.000 0.894 95 V CB 1.949 33.763 31.823 -0.016 0.000 1.008 95 V HN 0.640 nan 8.190 nan 0.000 0.425 96 I N 4.123 124.521 120.570 -0.286 0.000 2.389 96 I HA 0.487 4.656 4.170 -0.001 0.000 0.288 96 I C -0.551 175.388 176.117 -0.297 0.000 0.999 96 I CA -0.491 60.697 61.300 -0.187 0.000 1.129 96 I CB 1.516 39.516 38.000 0.000 0.000 1.288 96 I HN 0.592 nan 8.210 nan 0.000 0.444 97 H N 6.197 125.254 119.070 -0.023 0.000 2.718 97 H HA 0.394 4.949 4.556 -0.001 0.000 0.295 97 H C -2.428 172.882 175.328 -0.031 0.000 1.051 97 H CA -1.963 54.052 56.048 -0.054 0.000 1.260 97 H CB 1.458 31.158 29.762 -0.103 0.000 1.403 97 H HN 0.213 nan 8.280 nan 0.000 0.488 98 P HA 0.054 nan 4.420 nan 0.000 0.272 98 P C 1.205 178.474 177.300 -0.052 0.000 1.230 98 P CA -0.370 62.754 63.100 0.041 0.000 0.788 98 P CB 1.818 33.553 31.700 0.059 0.000 0.949 99 K N 1.504 121.858 120.400 -0.077 0.000 2.062 99 K HA -0.093 4.227 4.320 -0.001 0.000 0.205 99 K C 0.730 177.123 176.600 -0.346 0.000 1.051 99 K CA 0.899 57.099 56.287 -0.145 0.000 0.941 99 K CB -0.158 32.308 32.500 -0.057 0.000 0.719 99 K HN 0.346 nan 8.250 nan 0.000 0.440 100 N N 1.113 119.604 118.700 -0.348 0.000 2.442 100 N HA 0.051 4.791 4.740 -0.001 0.000 0.265 100 N C -2.210 173.048 175.510 -0.420 0.000 1.138 100 N CA -1.834 50.847 53.050 -0.614 0.000 0.956 100 N CB 1.502 39.854 38.487 -0.226 0.000 1.067 100 N HN -0.060 nan 8.380 nan 0.000 0.474 101 P HA -0.124 nan 4.420 nan 0.000 0.220 101 P C 0.487 177.710 177.300 -0.128 0.000 1.144 101 P CA 1.273 64.176 63.100 -0.328 0.000 0.800 101 P CB 0.096 31.638 31.700 -0.263 0.000 0.772 102 H N -1.916 117.207 119.070 0.089 0.000 2.555 102 H HA 0.123 4.679 4.556 -0.001 0.000 0.269 102 H C 0.327 175.706 175.328 0.086 0.000 0.988 102 H CA 0.366 56.491 56.048 0.128 0.000 1.178 102 H CB -0.086 29.714 29.762 0.063 0.000 1.373 102 H HN 0.027 nan 8.280 nan 0.000 0.588 103 V N 3.704 123.693 119.914 0.125 0.000 2.370 103 V HA 0.187 4.307 4.120 -0.001 0.000 0.279 103 V C -2.038 174.151 176.094 0.159 0.000 1.029 103 V CA -1.865 60.489 62.300 0.090 0.000 0.870 103 V CB 1.628 33.472 31.823 0.035 0.000 0.984 103 V HN -0.005 nan 8.190 nan 0.000 0.451 104 P HA 0.123 nan 4.420 nan 0.000 0.269 104 P C 0.266 177.660 177.300 0.157 0.000 1.209 104 P CA 0.108 63.249 63.100 0.069 0.000 0.776 104 P CB 0.333 32.011 31.700 -0.037 0.000 0.876 105 T N 1.644 116.214 114.554 0.027 0.000 2.900 105 T HA 0.377 4.726 4.350 -0.001 0.000 0.307 105 T C 0.324 174.896 174.700 -0.214 0.000 1.065 105 T CA 0.273 62.327 62.100 -0.077 0.000 1.105 105 T CB -0.079 68.685 68.868 -0.173 0.000 0.979 105 T HN 0.580 nan 8.240 nan 0.000 0.544 106 S N 1.416 116.919 115.700 -0.328 0.000 2.638 106 S HA 0.606 5.075 4.470 -0.001 0.000 0.274 106 S C -1.448 173.053 174.600 -0.165 0.000 1.157 106 S CA -1.027 56.975 58.200 -0.331 0.000 0.826 106 S CB 2.175 64.911 63.200 -0.774 0.000 1.139 106 S HN 0.920 nan 8.310 nan 0.000 0.474 107 H N 0.022 118.999 119.070 -0.155 0.000 2.996 107 H HA 0.726 5.282 4.556 -0.001 0.000 0.368 107 H C -1.638 173.596 175.328 -0.157 0.000 1.185 107 H CA -0.433 55.525 56.048 -0.150 0.000 1.160 107 H CB 1.781 31.504 29.762 -0.065 0.000 1.820 107 H HN 1.194 nan 8.280 nan 0.000 0.547 108 A N 3.888 126.110 122.820 -0.996 0.000 2.587 108 A HA 0.458 4.778 4.320 -0.001 0.000 0.293 108 A C -1.466 175.695 177.584 -0.705 0.000 1.087 108 A CA -0.840 50.713 52.037 -0.806 0.000 0.692 108 A CB 2.221 20.714 19.000 -0.846 0.000 1.291 108 A HN 0.750 nan 8.150 nan 0.000 0.407 109 N N -0.106 118.356 118.700 -0.397 0.000 2.367 109 N HA 0.560 5.300 4.740 -0.001 0.000 0.278 109 N C -1.890 173.536 175.510 -0.139 0.000 1.117 109 N CA -0.016 52.907 53.050 -0.212 0.000 0.867 109 N CB 2.328 40.739 38.487 -0.126 0.000 1.649 109 N HN 1.276 nan 8.380 nan 0.000 0.479 110 V N 0.467 120.357 119.914 -0.040 0.000 2.686 110 V HA 0.825 4.944 4.120 -0.001 0.000 0.306 110 V C -0.693 175.452 176.094 0.085 0.000 1.065 110 V CA -0.900 61.437 62.300 0.061 0.000 0.894 110 V CB 1.580 33.539 31.823 0.226 0.000 1.004 110 V HN 0.862 nan 8.190 nan 0.000 0.424 111 R N 3.412 123.979 120.500 0.111 0.000 2.739 111 R HA 0.910 5.250 4.340 -0.001 0.000 0.271 111 R C -2.231 174.103 176.300 0.057 0.000 1.010 111 R CA -0.960 55.170 56.100 0.050 0.000 0.897 111 R CB 2.350 32.655 30.300 0.007 0.000 1.236 111 R HN 0.778 nan 8.270 nan 0.000 0.466 112 L N 1.422 122.534 121.223 -0.185 0.000 2.410 112 L HA 0.629 4.969 4.340 -0.001 0.000 0.270 112 L C -1.884 174.656 176.870 -0.550 0.000 0.983 112 L CA -0.564 53.998 54.840 -0.463 0.000 0.822 112 L CB 1.918 43.651 42.059 -0.543 0.000 1.285 112 L HN 0.671 nan 8.230 nan 0.000 0.409 113 F N 4.071 123.531 119.950 -0.818 0.000 2.508 113 F HA 0.765 5.292 4.527 -0.001 0.000 0.325 113 F C -0.347 175.043 175.800 -0.683 0.000 1.090 113 F CA -0.609 56.850 58.000 -0.902 0.000 0.945 113 F CB 2.370 40.304 39.000 -1.776 0.000 1.156 113 F HN 0.169 nan 8.300 nan 0.000 0.463 114 V N 2.696 122.507 119.914 -0.172 0.000 2.525 114 V HA 0.804 4.923 4.120 -0.001 0.000 0.299 114 V C -0.743 175.435 176.094 0.139 0.000 1.034 114 V CA -0.871 61.442 62.300 0.022 0.000 0.863 114 V CB 1.485 33.328 31.823 0.034 0.000 0.999 114 V HN 0.874 nan 8.190 nan 0.000 0.423 115 A N 3.860 126.803 122.820 0.204 0.000 2.343 115 A HA 0.798 5.117 4.320 -0.001 0.000 0.316 115 A C -0.133 177.579 177.584 0.214 0.000 1.104 115 A CA -0.709 51.488 52.037 0.267 0.000 0.768 115 A CB 0.935 20.129 19.000 0.323 0.000 1.213 115 A HN 0.984 nan 8.150 nan 0.000 0.456 116 E N 2.209 122.521 120.200 0.188 0.000 2.404 116 E HA 0.492 4.842 4.350 -0.001 0.000 0.261 116 E C -0.481 176.197 176.600 0.130 0.000 1.074 116 E CA -0.229 56.256 56.400 0.142 0.000 0.917 116 E CB 0.743 30.513 29.700 0.117 0.000 0.965 116 E HN 0.550 nan 8.360 nan 0.000 0.433 117 R N 1.355 121.918 120.500 0.105 0.000 2.686 117 R HA 0.188 4.527 4.340 -0.001 0.000 0.283 117 R C -0.820 175.520 176.300 0.067 0.000 0.978 117 R CA -0.890 55.261 56.100 0.085 0.000 0.897 117 R CB 1.892 32.239 30.300 0.078 0.000 1.192 117 R HN 0.674 nan 8.270 nan 0.000 0.457 118 E N 0.611 120.845 120.200 0.056 0.000 2.338 118 E HA 0.271 4.621 4.350 -0.001 0.000 0.272 118 E C 0.571 177.195 176.600 0.040 0.000 1.029 118 E CA 0.000 56.428 56.400 0.046 0.000 0.872 118 E CB 0.651 30.375 29.700 0.040 0.000 1.015 118 E HN 0.844 nan 8.360 nan 0.000 0.417 119 G N 2.800 111.622 108.800 0.038 0.000 2.162 119 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.260 119 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.260 119 G C -0.043 174.879 174.900 0.037 0.000 0.976 119 G CA 0.856 45.976 45.100 0.034 0.000 0.655 119 G HN 0.642 nan 8.290 nan 0.000 0.533 120 K N -1.310 119.117 120.400 0.046 0.000 2.571 120 K HA 0.603 4.922 4.320 -0.001 0.000 0.289 120 K C -0.896 175.743 176.600 0.066 0.000 1.028 120 K CA -1.188 55.130 56.287 0.052 0.000 0.895 120 K CB 1.009 33.537 32.500 0.047 0.000 1.534 120 K HN -0.052 nan 8.250 nan 0.000 0.421 121 E N 1.793 122.038 120.200 0.076 0.000 2.408 121 E HA 0.188 4.538 4.350 -0.001 0.000 0.259 121 E C -2.108 174.563 176.600 0.119 0.000 1.110 121 E CA -1.541 54.917 56.400 0.098 0.000 0.929 121 E CB 0.050 29.818 29.700 0.114 0.000 0.971 121 E HN 0.354 nan 8.360 nan 0.000 0.438 122 P HA -0.011 nan 4.420 nan 0.000 0.269 122 P C -0.135 177.292 177.300 0.211 0.000 1.215 122 P CA -0.096 63.108 63.100 0.173 0.000 0.780 122 P CB 0.596 32.403 31.700 0.178 0.000 0.898 123 V N 4.478 124.510 119.914 0.198 0.000 2.509 123 V HA 0.562 4.682 4.120 -0.001 0.000 0.284 123 V C -0.618 175.647 176.094 0.287 0.000 1.047 123 V CA -0.430 61.967 62.300 0.162 0.000 0.952 123 V CB 0.087 32.005 31.823 0.158 0.000 0.988 123 V HN 0.630 nan 8.190 nan 0.000 0.469 124 W N 5.950 127.414 121.300 0.274 0.000 2.962 124 W HA 0.771 5.431 4.660 -0.001 0.000 0.341 124 W C -1.722 175.025 176.519 0.379 0.000 1.155 124 W CA -1.452 55.996 57.345 0.172 0.000 1.165 124 W CB 1.113 30.637 29.460 0.107 0.000 1.435 124 W HN 0.842 nan 8.180 nan 0.000 0.546 125 W N 0.721 122.207 121.300 0.310 0.000 3.146 125 W HA 0.716 5.375 4.660 -0.001 0.000 0.319 125 W C -2.559 174.072 176.519 0.187 0.000 1.258 125 W CA -1.486 56.006 57.345 0.245 0.000 1.189 125 W CB 0.458 29.937 29.460 0.030 0.000 1.412 125 W HN 0.203 nan 8.180 nan 0.000 0.567 126 F N 1.614 121.866 119.950 0.503 0.000 2.483 126 F HA 0.920 5.446 4.527 -0.000 0.000 0.329 126 F C 0.903 176.905 175.800 0.336 0.000 1.064 126 F CA -0.302 57.905 58.000 0.345 0.000 0.986 126 F CB 2.294 41.513 39.000 0.366 0.000 1.218 126 F HN 0.717 nan 8.300 nan 0.000 0.484 127 G N -0.723 108.253 108.800 0.295 0.000 2.695 127 G HA2 0.677 4.637 3.960 -0.001 0.000 0.290 127 G HA3 0.677 4.637 3.960 -0.001 0.000 0.290 127 G C -0.969 173.466 174.900 -0.776 0.000 1.410 127 G CA -0.325 44.573 45.100 -0.337 0.000 0.844 127 G HN 1.089 nan 8.290 nan 0.000 0.478 128 G N -1.992 105.791 108.800 -1.695 0.000 2.351 128 G HA2 0.776 4.736 3.960 -0.001 0.000 0.279 128 G HA3 0.776 4.736 3.960 -0.001 0.000 0.279 128 G C -0.160 173.958 174.900 -1.303 0.000 1.297 128 G CA 0.818 45.203 45.100 -1.192 0.000 0.886 128 G HN 2.538 nan 8.290 nan 0.000 0.493 129 G N -1.967 106.538 108.800 -0.492 0.000 2.368 129 G HA2 0.692 4.652 3.960 -0.001 0.000 0.302 129 G HA3 0.692 4.652 3.960 -0.001 0.000 0.302 129 G C -1.167 173.719 174.900 -0.023 0.000 1.329 129 G CA 0.412 45.390 45.100 -0.204 0.000 0.935 129 G HN 2.193 nan 8.290 nan 0.000 0.590 130 F N -0.493 119.515 119.950 0.098 0.000 2.645 130 F HA 0.884 5.411 4.527 -0.001 0.000 0.310 130 F C -0.975 174.989 175.800 0.273 0.000 1.102 130 F CA -0.921 57.140 58.000 0.101 0.000 0.952 130 F CB 2.166 41.262 39.000 0.161 0.000 1.326 130 F HN 0.824 nan 8.300 nan 0.000 0.456 131 D N 1.115 121.849 120.400 0.557 0.000 2.623 131 D HA 0.496 5.135 4.640 -0.001 0.000 0.241 131 D C -2.189 174.176 176.300 0.108 0.000 1.241 131 D CA -0.450 53.767 54.000 0.363 0.000 0.788 131 D CB 2.764 43.562 40.800 -0.002 0.000 1.413 131 D HN 0.724 nan 8.370 nan 0.000 0.429 132 L N 0.184 121.262 121.223 -0.242 0.000 2.341 132 L HA 0.512 4.852 4.340 -0.001 0.000 0.278 132 L C -0.625 176.056 176.870 -0.314 0.000 1.005 132 L CA 0.125 54.658 54.840 -0.512 0.000 0.818 132 L CB 2.051 43.421 42.059 -1.147 0.000 1.259 132 L HN 0.543 nan 8.230 nan 0.000 0.418 133 T N 5.710 120.088 114.554 -0.292 0.000 3.241 133 T HA 0.413 4.762 4.350 -0.001 0.000 0.387 133 T C -2.593 171.796 174.700 -0.518 0.000 1.451 133 T CA -0.972 60.941 62.100 -0.311 0.000 1.363 133 T CB 0.708 69.451 68.868 -0.208 0.000 1.074 133 T HN 0.346 nan 8.240 nan 0.000 0.598 134 P HA 0.298 nan 4.420 nan 0.000 0.274 134 P C -0.244 176.630 177.300 -0.710 0.000 1.256 134 P CA -0.364 62.453 63.100 -0.471 0.000 0.795 134 P CB 1.021 32.528 31.700 -0.321 0.000 1.038 135 Y N -1.703 118.543 120.300 -0.090 0.000 2.576 135 Y HA 0.243 4.793 4.550 -0.001 0.000 0.282 135 Y C 0.625 176.405 175.900 -0.200 0.000 1.139 135 Y CA 0.749 58.784 58.100 -0.109 0.000 1.265 135 Y CB -0.354 38.036 38.460 -0.117 0.000 1.376 135 Y HN 0.170 nan 8.280 nan 0.000 0.511 136 Y N 1.115 121.541 120.300 0.210 0.000 2.854 136 Y HA 0.647 5.197 4.550 -0.001 0.000 0.330 136 Y C 0.287 176.145 175.900 -0.069 0.000 1.037 136 Y CA -1.557 56.604 58.100 0.102 0.000 1.263 136 Y CB 0.167 38.749 38.460 0.202 0.000 1.120 136 Y HN 0.016 nan 8.280 nan 0.000 0.532 137 A N 1.909 124.550 122.820 -0.299 0.000 2.366 137 A HA 0.666 4.986 4.320 -0.001 0.000 0.249 137 A C -0.469 176.808 177.584 -0.512 0.000 1.084 137 A CA -0.342 51.296 52.037 -0.664 0.000 0.794 137 A CB 0.481 18.565 19.000 -1.527 0.000 1.034 137 A HN 0.419 nan 8.150 nan 0.000 0.491 138 V N 1.656 121.420 119.914 -0.251 0.000 2.577 138 V HA 0.206 4.325 4.120 -0.001 0.000 0.303 138 V C 0.795 177.037 176.094 0.246 0.000 1.042 138 V CA -0.470 61.878 62.300 0.080 0.000 0.872 138 V CB 1.359 33.221 31.823 0.066 0.000 0.998 138 V HN 1.111 nan 8.190 nan 0.000 0.423 139 E N 2.100 122.597 120.200 0.495 0.000 2.058 139 E HA -0.260 4.090 4.350 -0.001 0.000 0.194 139 E C 1.718 178.499 176.600 0.302 0.000 0.997 139 E CA 1.683 58.406 56.400 0.538 0.000 0.801 139 E CB 0.318 30.332 29.700 0.524 0.000 0.746 139 E HN 0.849 nan 8.360 nan 0.000 0.450 140 E N 0.676 121.009 120.200 0.221 0.000 2.118 140 E HA -0.225 4.125 4.350 -0.001 0.000 0.195 140 E C 1.466 178.140 176.600 0.124 0.000 0.992 140 E CA 1.354 57.853 56.400 0.164 0.000 0.804 140 E CB 0.136 29.909 29.700 0.121 0.000 0.741 140 E HN 0.153 nan 8.360 nan 0.000 0.458 141 D N -0.237 120.213 120.400 0.083 0.000 2.117 141 D HA -0.124 4.515 4.640 -0.001 0.000 0.198 141 D C 2.021 178.340 176.300 0.033 0.000 0.982 141 D CA 0.888 54.918 54.000 0.049 0.000 0.828 141 D CB -0.505 40.297 40.800 0.003 0.000 0.967 141 D HN 0.285 nan 8.370 nan 0.000 0.464 142 C N 0.765 120.005 119.300 -0.101 0.000 2.429 142 C HA -0.030 4.430 4.460 -0.001 0.000 0.277 142 C C 2.593 177.561 174.990 -0.037 0.000 1.262 142 C CA 0.190 59.005 59.018 -0.337 0.000 1.733 142 C CB -0.740 26.285 27.740 -1.192 0.000 2.010 142 C HN 0.350 nan 8.230 nan 0.000 0.483 143 R N 1.025 121.608 120.500 0.139 0.000 2.073 143 R HA -0.127 4.212 4.340 -0.001 0.000 0.234 143 R C 1.729 178.197 176.300 0.280 0.000 1.134 143 R CA 1.730 58.028 56.100 0.330 0.000 0.952 143 R CB -0.525 29.970 30.300 0.324 0.000 0.850 143 R HN 0.526 nan 8.270 nan 0.000 0.433 144 D N 0.248 120.772 120.400 0.208 0.000 2.123 144 D HA -0.175 4.464 4.640 -0.001 0.000 0.196 144 D C 1.572 177.991 176.300 0.198 0.000 0.992 144 D CA 1.020 55.121 54.000 0.168 0.000 0.833 144 D CB -0.304 40.569 40.800 0.123 0.000 0.954 144 D HN 0.077 nan 8.370 nan 0.000 0.455 145 F N 1.164 121.167 119.950 0.088 0.000 2.075 145 F HA -0.216 4.311 4.527 -0.001 0.000 0.297 145 F C 2.513 178.391 175.800 0.131 0.000 1.113 145 F CA 1.629 59.677 58.000 0.080 0.000 1.218 145 F CB -0.151 38.872 39.000 0.040 0.000 0.984 145 F HN 0.091 nan 8.300 nan 0.000 0.472 146 H N -0.940 118.357 119.070 0.378 0.000 2.423 146 H HA -0.152 4.403 4.556 -0.001 0.000 0.297 146 H C 2.113 177.520 175.328 0.131 0.000 1.075 146 H CA 1.636 57.895 56.048 0.351 0.000 1.342 146 H CB -0.241 29.811 29.762 0.483 0.000 1.395 146 H HN 0.313 nan 8.280 nan 0.000 0.530 147 Q N 0.865 120.784 119.800 0.198 0.000 2.119 147 Q HA -0.081 4.259 4.340 -0.001 0.000 0.201 147 Q C 2.439 178.450 176.000 0.019 0.000 0.972 147 Q CA 1.042 56.884 55.803 0.065 0.000 0.847 147 Q CB -0.290 28.498 28.738 0.083 0.000 0.903 147 Q HN 0.170 nan 8.270 nan 0.000 0.433 148 V N 0.511 120.442 119.914 0.027 0.000 2.343 148 V HA -0.285 3.835 4.120 -0.001 0.000 0.247 148 V C 2.235 178.375 176.094 0.078 0.000 1.051 148 V CA 1.801 64.107 62.300 0.010 0.000 1.036 148 V CB -1.249 30.529 31.823 -0.074 0.000 0.654 148 V HN 0.504 nan 8.190 nan 0.000 0.451 149 A N -0.809 122.086 122.820 0.125 0.000 1.877 149 A HA -0.318 4.002 4.320 -0.001 0.000 0.216 149 A C 2.266 179.944 177.584 0.157 0.000 1.186 149 A CA 2.192 54.360 52.037 0.219 0.000 0.620 149 A CB -0.588 18.558 19.000 0.243 0.000 0.822 149 A HN 0.598 nan 8.150 nan 0.000 0.443 150 Q N -0.624 119.083 119.800 -0.155 0.000 2.084 150 Q HA -0.233 4.106 4.340 -0.001 0.000 0.202 150 Q C 1.282 177.253 176.000 -0.049 0.000 0.978 150 Q CA 1.849 57.416 55.803 -0.394 0.000 0.844 150 Q CB -0.168 28.124 28.738 -0.743 0.000 0.898 150 Q HN 0.601 nan 8.270 nan 0.000 0.426 151 D N 0.547 120.939 120.400 -0.013 0.000 2.117 151 D HA -0.153 4.487 4.640 -0.001 0.000 0.197 151 D C 1.980 178.337 176.300 0.095 0.000 0.987 151 D CA 1.270 55.289 54.000 0.033 0.000 0.829 151 D CB -0.225 40.588 40.800 0.022 0.000 0.961 151 D HN 0.400 nan 8.370 nan 0.000 0.460 152 L N -1.068 120.235 121.223 0.133 0.000 2.201 152 L HA 0.010 4.349 4.340 -0.001 0.000 0.212 152 L C 2.031 179.103 176.870 0.337 0.000 1.105 152 L CA 1.175 56.130 54.840 0.193 0.000 0.775 152 L CB -1.012 41.141 42.059 0.156 0.000 0.913 152 L HN -0.071 nan 8.230 nan 0.000 0.440 153 C N -0.087 119.417 119.300 0.341 0.000 2.464 153 C HA 0.028 4.487 4.460 -0.001 0.000 0.278 153 C C 2.677 177.888 174.990 0.369 0.000 1.375 153 C CA 0.363 59.654 59.018 0.456 0.000 1.761 153 C CB -0.777 27.213 27.740 0.416 0.000 1.944 153 C HN 0.572 nan 8.230 nan 0.000 0.509 154 K N 1.214 121.747 120.400 0.221 0.000 2.044 154 K HA -0.164 4.155 4.320 -0.001 0.000 0.210 154 K C -0.585 176.048 176.600 0.054 0.000 1.049 154 K CA 1.726 58.083 56.287 0.116 0.000 0.927 154 K CB -1.201 31.335 32.500 0.060 0.000 0.713 154 K HN 0.373 nan 8.250 nan 0.000 0.443 155 P HA -0.119 nan 4.420 nan 0.000 0.225 155 P C 0.558 177.600 177.300 -0.430 0.000 1.148 155 P CA 1.133 64.091 63.100 -0.237 0.000 0.779 155 P CB 0.051 31.528 31.700 -0.371 0.000 0.780 156 F N -1.212 118.644 119.950 -0.156 0.000 2.714 156 F HA 0.405 4.932 4.527 -0.001 0.000 0.294 156 F C 1.384 177.006 175.800 -0.297 0.000 1.120 156 F CA 0.624 58.395 58.000 -0.382 0.000 1.398 156 F CB 0.261 38.986 39.000 -0.459 0.000 1.120 156 F HN -0.139 nan 8.300 nan 0.000 0.589 157 G N -0.911 107.910 108.800 0.035 0.000 2.368 157 G HA2 0.370 4.330 3.960 -0.001 0.000 0.301 157 G HA3 0.370 4.330 3.960 -0.001 0.000 0.301 157 G C 0.077 175.014 174.900 0.062 0.000 1.640 157 G CA -0.454 44.678 45.100 0.052 0.000 0.941 157 G HN 0.069 nan 8.290 nan 0.000 0.695 158 A N 0.251 123.097 122.820 0.044 0.000 2.067 158 A HA 0.142 4.462 4.320 -0.001 0.000 0.219 158 A C 1.737 179.355 177.584 0.056 0.000 1.158 158 A CA 2.352 54.417 52.037 0.047 0.000 0.661 158 A CB -0.157 18.862 19.000 0.032 0.000 0.801 158 A HN 0.960 nan 8.150 nan 0.000 0.452 159 D N -1.221 119.198 120.400 0.031 0.000 2.398 159 D HA 0.091 4.730 4.640 -0.001 0.000 0.210 159 D C 1.309 177.564 176.300 -0.075 0.000 1.094 159 D CA 0.413 54.412 54.000 -0.001 0.000 0.839 159 D CB -0.527 40.259 40.800 -0.025 0.000 0.963 159 D HN 0.159 nan 8.370 nan 0.000 0.506 160 V N 0.635 120.503 119.914 -0.077 0.000 2.261 160 V HA -0.274 3.846 4.120 -0.001 0.000 0.246 160 V C 2.297 178.272 176.094 -0.199 0.000 1.047 160 V CA 1.660 63.788 62.300 -0.287 0.000 1.015 160 V CB -0.949 30.802 31.823 -0.120 0.000 0.642 160 V HN 0.203 nan 8.190 nan 0.000 0.446 161 Y N 1.564 121.858 120.300 -0.009 0.000 2.128 161 Y HA -0.266 4.284 4.550 -0.001 0.000 0.284 161 Y C 2.387 178.358 175.900 0.117 0.000 1.154 161 Y CA 1.699 59.865 58.100 0.112 0.000 1.149 161 Y CB -0.733 37.817 38.460 0.149 0.000 0.976 161 Y HN 0.140 nan 8.280 nan 0.000 0.505 162 A N 0.613 123.407 122.820 -0.043 0.000 1.908 162 A HA -0.220 4.100 4.320 -0.001 0.000 0.218 162 A C 2.318 179.845 177.584 -0.094 0.000 1.181 162 A CA 1.987 53.961 52.037 -0.105 0.000 0.627 162 A CB -0.689 18.319 19.000 0.014 0.000 0.818 162 A HN 0.569 nan 8.150 nan 0.000 0.445 163 R N -1.628 118.807 120.500 -0.109 0.000 2.070 163 R HA -0.097 4.243 4.340 -0.001 0.000 0.233 163 R C 1.780 178.260 176.300 0.300 0.000 1.137 163 R CA 1.762 57.844 56.100 -0.029 0.000 0.945 163 R CB -0.404 29.732 30.300 -0.273 0.000 0.845 163 R HN 0.543 nan 8.270 nan 0.000 0.430 164 F N 1.017 121.082 119.950 0.191 0.000 2.416 164 F HA 0.060 4.587 4.527 -0.000 0.000 0.296 164 F C 2.215 178.152 175.800 0.228 0.000 1.099 164 F CA 0.329 58.519 58.000 0.316 0.000 1.427 164 F CB -0.577 38.611 39.000 0.314 0.000 1.079 164 F HN -0.102 nan 8.300 nan 0.000 0.536 165 K N 1.075 121.567 120.400 0.155 0.000 2.026 165 K HA -0.108 4.212 4.320 -0.001 0.000 0.208 165 K C 2.303 179.019 176.600 0.193 0.000 1.048 165 K CA 1.505 57.830 56.287 0.063 0.000 0.929 165 K CB -0.856 31.383 32.500 -0.435 0.000 0.713 165 K HN 0.336 nan 8.250 nan 0.000 0.439 166 G N 0.520 109.411 108.800 0.152 0.000 2.418 166 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.217 166 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.217 166 G C 1.376 176.440 174.900 0.273 0.000 1.158 166 G CA 0.525 45.719 45.100 0.158 0.000 0.771 166 G HN 0.410 nan 8.290 nan 0.000 0.545 167 W N 0.699 122.104 121.300 0.174 0.000 2.363 167 W HA -0.099 4.561 4.660 -0.001 0.000 0.296 167 W C 2.535 179.135 176.519 0.134 0.000 1.212 167 W CA 0.532 57.988 57.345 0.185 0.000 1.260 167 W CB -1.041 28.624 29.460 0.341 0.000 1.131 167 W HN 0.265 nan 8.180 nan 0.000 0.530 168 C N 1.033 120.617 119.300 0.472 0.000 2.429 168 C HA -0.206 4.254 4.460 -0.001 0.000 0.277 168 C C 2.392 177.599 174.990 0.360 0.000 1.262 168 C CA 1.923 61.190 59.018 0.415 0.000 1.733 168 C CB -1.308 26.718 27.740 0.477 0.000 2.010 168 C HN 0.205 nan 8.230 nan 0.000 0.483 169 D N 0.269 120.849 120.400 0.300 0.000 2.144 169 D HA -0.088 4.551 4.640 -0.001 0.000 0.199 169 D C 2.236 178.614 176.300 0.130 0.000 0.984 169 D CA 1.091 55.223 54.000 0.219 0.000 0.834 169 D CB -0.464 40.427 40.800 0.151 0.000 0.955 169 D HN 0.596 nan 8.370 nan 0.000 0.465 170 E N -0.203 120.069 120.200 0.119 0.000 2.106 170 E HA -0.153 4.196 4.350 -0.001 0.000 0.192 170 E C 2.027 178.663 176.600 0.059 0.000 0.984 170 E CA 0.541 56.968 56.400 0.045 0.000 0.806 170 E CB -0.336 29.403 29.700 0.066 0.000 0.750 170 E HN 0.439 nan 8.360 nan 0.000 0.458 171 Y N 0.054 120.274 120.300 -0.133 0.000 2.206 171 Y HA -0.059 4.491 4.550 -0.001 0.000 0.292 171 Y C 0.771 176.492 175.900 -0.299 0.000 1.123 171 Y CA 0.771 58.619 58.100 -0.419 0.000 1.142 171 Y CB 0.015 37.710 38.460 -1.276 0.000 1.006 171 Y HN -0.181 nan 8.280 nan 0.000 0.518 172 F N 1.456 121.392 119.950 -0.024 0.000 2.640 172 F HA 0.222 4.748 4.527 -0.001 0.000 0.354 172 F C -0.796 174.960 175.800 -0.073 0.000 1.213 172 F CA -0.254 57.561 58.000 -0.308 0.000 1.314 172 F CB -0.678 38.153 39.000 -0.280 0.000 1.679 172 F HN -0.118 nan 8.300 nan 0.000 0.622 173 F N 1.341 121.313 119.950 0.036 0.000 2.581 173 F HA 0.592 5.119 4.527 -0.001 0.000 0.311 173 F C -0.988 174.883 175.800 0.118 0.000 1.113 173 F CA -1.593 56.440 58.000 0.055 0.000 0.935 173 F CB 1.366 40.377 39.000 0.019 0.000 1.232 173 F HN -0.048 nan 8.300 nan 0.000 0.445 174 I N 8.384 128.611 120.570 -0.572 0.000 2.310 174 I HA 0.259 4.428 4.170 -0.001 0.000 0.287 174 I C -1.926 173.725 176.117 -0.776 0.000 1.073 174 I CA -1.690 59.284 61.300 -0.543 0.000 1.216 174 I CB 1.172 38.840 38.000 -0.553 0.000 1.415 174 I HN 0.465 nan 8.210 nan 0.000 0.480 175 P HA -0.185 nan 4.420 nan 0.000 0.217 175 P C 1.258 178.498 177.300 -0.101 0.000 1.150 175 P CA 1.400 64.452 63.100 -0.079 0.000 0.832 175 P CB -0.052 31.730 31.700 0.137 0.000 0.787 176 Y N -1.386 118.884 120.300 -0.051 0.000 2.616 176 Y HA 0.140 4.689 4.550 -0.000 0.000 0.296 176 Y C 1.617 177.497 175.900 -0.033 0.000 1.154 176 Y CA 0.369 58.454 58.100 -0.026 0.000 1.325 176 Y CB -0.965 37.483 38.460 -0.020 0.000 1.007 176 Y HN -0.174 nan 8.280 nan 0.000 0.542 177 R N 0.342 120.602 120.500 -0.400 0.000 2.437 177 R HA 0.067 4.406 4.340 -0.001 0.000 0.257 177 R C 0.095 176.268 176.300 -0.211 0.000 0.927 177 R CA 0.194 56.157 56.100 -0.229 0.000 1.078 177 R CB -0.027 30.110 30.300 -0.271 0.000 1.161 177 R HN 0.225 nan 8.270 nan 0.000 0.529 178 N N 2.484 121.025 118.700 -0.265 0.000 2.714 178 N HA -0.235 4.505 4.740 -0.001 0.000 0.252 178 N C -1.240 174.121 175.510 -0.248 0.000 1.014 178 N CA 0.990 53.951 53.050 -0.149 0.000 0.735 178 N CB -0.619 37.906 38.487 0.063 0.000 0.924 178 N HN 0.493 nan 8.380 nan 0.000 0.540 179 E N -0.764 119.005 120.200 -0.719 0.000 2.290 179 E HA 0.636 4.986 4.350 -0.001 0.000 0.274 179 E C -0.640 175.697 176.600 -0.439 0.000 0.889 179 E CA -0.510 55.673 56.400 -0.361 0.000 0.760 179 E CB 1.155 30.737 29.700 -0.198 0.000 1.206 179 E HN 0.378 nan 8.360 nan 0.000 0.419 180 A N 3.404 126.255 122.820 0.051 0.000 2.425 180 A HA 0.151 4.471 4.320 -0.001 0.000 0.242 180 A C 0.987 178.593 177.584 0.036 0.000 1.077 180 A CA 0.090 52.248 52.037 0.201 0.000 0.781 180 A CB 0.677 19.850 19.000 0.289 0.000 1.020 180 A HN 0.905 nan 8.150 nan 0.000 0.494 181 R N 0.833 121.332 120.500 -0.002 0.000 2.093 181 R HA 0.125 4.465 4.340 -0.001 0.000 0.224 181 R C 0.954 177.227 176.300 -0.047 0.000 1.101 181 R CA 1.453 57.495 56.100 -0.097 0.000 0.979 181 R CB -0.023 30.077 30.300 -0.333 0.000 0.877 181 R HN 0.906 nan 8.270 nan 0.000 0.441 182 G N -0.563 108.233 108.800 -0.007 0.000 2.846 182 G HA2 0.273 4.232 3.960 -0.001 0.000 0.299 182 G HA3 0.273 4.232 3.960 -0.001 0.000 0.299 182 G C -0.261 174.698 174.900 0.100 0.000 1.242 182 G CA -0.147 44.945 45.100 -0.012 0.000 0.800 182 G HN 0.161 nan 8.290 nan 0.000 0.538 183 I N -1.211 119.408 120.570 0.083 0.000 3.883 183 I HA 0.591 4.761 4.170 -0.001 0.000 0.326 183 I C 1.075 177.440 176.117 0.412 0.000 1.283 183 I CA 0.156 61.600 61.300 0.241 0.000 1.161 183 I CB 0.095 38.139 38.000 0.074 0.000 1.012 183 I HN 1.496 nan 8.210 nan 0.000 0.421 184 G N 0.044 109.028 108.800 0.307 0.000 2.545 184 G HA2 0.347 4.307 3.960 -0.001 0.000 0.216 184 G HA3 0.347 4.307 3.960 -0.001 0.000 0.216 184 G C 0.082 175.217 174.900 0.391 0.000 1.314 184 G CA -0.325 45.029 45.100 0.423 0.000 0.906 184 G HN 1.425 nan 8.290 nan 0.000 0.563 185 G N -2.087 106.941 108.800 0.380 0.000 2.350 185 G HA2 0.501 4.460 3.960 -0.001 0.000 0.085 185 G HA3 0.501 4.460 3.960 -0.001 0.000 0.085 185 G C -1.167 173.826 174.900 0.156 0.000 1.159 185 G CA 0.034 45.258 45.100 0.206 0.000 1.146 185 G HN 1.538 nan 8.290 nan 0.000 0.449 186 L N 0.173 121.390 121.223 -0.010 0.000 2.381 186 L HA 0.845 5.185 4.340 -0.001 0.000 0.268 186 L C -1.290 175.711 176.870 0.219 0.000 0.997 186 L CA -0.789 54.114 54.840 0.105 0.000 0.818 186 L CB 2.383 44.396 42.059 -0.078 0.000 1.310 186 L HN 0.579 nan 8.230 nan 0.000 0.416 187 F N 3.771 123.773 119.950 0.086 0.000 2.581 187 F HA 0.714 5.240 4.527 -0.001 0.000 0.311 187 F C -1.378 174.092 175.800 -0.550 0.000 1.113 187 F CA -0.709 57.138 58.000 -0.255 0.000 0.935 187 F CB 1.682 40.513 39.000 -0.283 0.000 1.232 187 F HN 0.312 nan 8.300 nan 0.000 0.445 188 F N 2.794 121.893 119.950 -1.419 0.000 2.654 188 F HA 0.788 5.314 4.527 -0.000 0.000 0.308 188 F C -1.905 173.016 175.800 -1.465 0.000 1.108 188 F CA -0.816 56.200 58.000 -1.640 0.000 0.957 188 F CB 1.519 39.467 39.000 -1.753 0.000 1.309 188 F HN 0.398 nan 8.300 nan 0.000 0.446 189 D N -0.263 119.523 120.400 -1.024 0.000 2.615 189 D HA 0.280 4.919 4.640 -0.001 0.000 0.267 189 D C -0.995 175.313 176.300 0.014 0.000 1.236 189 D CA -0.006 53.734 54.000 -0.433 0.000 0.839 189 D CB 1.908 42.456 40.800 -0.421 0.000 1.380 189 D HN 0.703 nan 8.370 nan 0.000 0.433 190 D N 0.133 120.523 120.400 -0.018 0.000 2.811 190 D HA -0.218 4.422 4.640 -0.001 0.000 0.231 190 D C 0.026 176.376 176.300 0.083 0.000 1.157 190 D CA 0.346 54.244 54.000 -0.169 0.000 0.716 190 D CB -1.257 39.406 40.800 -0.228 0.000 1.077 190 D HN 0.168 nan 8.370 nan 0.000 0.428 191 L N 1.647 123.039 121.223 0.281 0.000 2.342 191 L HA 0.278 4.618 4.340 -0.001 0.000 0.285 191 L C 0.658 177.700 176.870 0.287 0.000 1.095 191 L CA 0.114 55.087 54.840 0.222 0.000 0.843 191 L CB 0.257 42.491 42.059 0.292 0.000 1.201 191 L HN 0.136 nan 8.230 nan 0.000 0.445 192 N N 1.827 120.541 118.700 0.024 0.000 2.330 192 N HA -0.031 4.708 4.740 -0.001 0.000 0.249 192 N C 0.336 175.769 175.510 -0.127 0.000 1.413 192 N CA 0.237 53.216 53.050 -0.118 0.000 0.817 192 N CB -0.425 37.694 38.487 -0.615 0.000 1.362 192 N HN 0.696 nan 8.380 nan 0.000 0.499 193 E N -0.964 119.111 120.200 -0.209 0.000 2.435 193 E HA 0.020 4.370 4.350 -0.001 0.000 0.195 193 E C -0.524 176.044 176.600 -0.053 0.000 1.029 193 E CA 0.061 56.325 56.400 -0.226 0.000 0.865 193 E CB 0.050 29.509 29.700 -0.401 0.000 0.833 193 E HN 0.198 nan 8.360 nan 0.000 0.510 194 W N 1.572 122.986 121.300 0.190 0.000 2.671 194 W HA 0.447 5.107 4.660 -0.001 0.000 0.360 194 W C -2.436 174.295 176.519 0.354 0.000 1.128 194 W CA -3.169 54.304 57.345 0.213 0.000 1.184 194 W CB -0.595 28.973 29.460 0.180 0.000 1.415 194 W HN -0.225 nan 8.180 nan 0.000 0.604 195 P HA -0.056 nan 4.420 nan 0.000 0.269 195 P C 0.978 178.620 177.300 0.571 0.000 1.217 195 P CA 0.033 63.456 63.100 0.538 0.000 0.783 195 P CB 0.556 32.468 31.700 0.352 0.000 0.898 196 F N 2.108 122.246 119.950 0.314 0.000 2.087 196 F HA -0.302 4.224 4.527 -0.001 0.000 0.299 196 F C 1.966 177.835 175.800 0.116 0.000 1.100 196 F CA 1.886 59.819 58.000 -0.112 0.000 1.226 196 F CB -0.128 38.558 39.000 -0.524 0.000 0.983 196 F HN 0.312 nan 8.300 nan 0.000 0.479 197 E N 0.357 120.743 120.200 0.309 0.000 2.110 197 E HA -0.249 4.101 4.350 -0.001 0.000 0.193 197 E C 2.162 178.835 176.600 0.121 0.000 0.988 197 E CA 1.312 57.857 56.400 0.242 0.000 0.804 197 E CB -0.455 29.384 29.700 0.231 0.000 0.745 197 E HN 0.509 nan 8.360 nan 0.000 0.458 198 K N 0.458 120.955 120.400 0.161 0.000 2.062 198 K HA -0.082 4.237 4.320 -0.001 0.000 0.205 198 K C 2.244 178.983 176.600 0.231 0.000 1.051 198 K CA 1.260 57.643 56.287 0.161 0.000 0.941 198 K CB -0.063 32.503 32.500 0.110 0.000 0.719 198 K HN 0.076 nan 8.250 nan 0.000 0.440 199 C N 0.646 120.101 119.300 0.258 0.000 2.429 199 C HA -0.108 4.352 4.460 -0.001 0.000 0.277 199 C C 2.403 177.090 174.990 -0.505 0.000 1.262 199 C CA 0.307 59.372 59.018 0.079 0.000 1.733 199 C CB -1.135 26.719 27.740 0.190 0.000 2.010 199 C HN 0.555 nan 8.230 nan 0.000 0.483 200 F N 2.320 121.767 119.950 -0.839 0.000 2.134 200 F HA -0.091 4.436 4.527 -0.000 0.000 0.299 200 F C 2.344 177.868 175.800 -0.461 0.000 1.097 200 F CA 1.652 59.162 58.000 -0.817 0.000 1.264 200 F CB -0.741 37.930 39.000 -0.549 0.000 1.001 200 F HN 0.206 nan 8.300 nan 0.000 0.479 201 E N -0.292 119.733 120.200 -0.291 0.000 2.118 201 E HA -0.251 4.099 4.350 -0.001 0.000 0.195 201 E C 2.214 178.749 176.600 -0.109 0.000 0.992 201 E CA 1.201 57.465 56.400 -0.226 0.000 0.804 201 E CB -0.996 28.717 29.700 0.021 0.000 0.741 201 E HN 0.482 nan 8.360 nan 0.000 0.458 202 F N 1.544 121.287 119.950 -0.344 0.000 2.102 202 F HA -0.205 4.321 4.527 -0.001 0.000 0.298 202 F C 2.332 177.865 175.800 -0.445 0.000 1.105 202 F CA 1.592 59.110 58.000 -0.804 0.000 1.239 202 F CB -0.422 38.056 39.000 -0.870 0.000 0.991 202 F HN -0.070 nan 8.300 nan 0.000 0.474 203 V N -1.047 118.613 119.914 -0.424 0.000 2.515 203 V HA -0.239 3.880 4.120 -0.001 0.000 0.250 203 V C 1.996 177.946 176.094 -0.240 0.000 1.058 203 V CA 1.904 64.053 62.300 -0.252 0.000 1.064 203 V CB -1.187 30.657 31.823 0.035 0.000 0.675 203 V HN 0.502 nan 8.190 nan 0.000 0.461 204 Q N 0.973 120.469 119.800 -0.507 0.000 2.084 204 Q HA -0.081 4.259 4.340 -0.001 0.000 0.202 204 Q C 2.525 178.410 176.000 -0.191 0.000 0.978 204 Q CA 1.980 57.434 55.803 -0.582 0.000 0.844 204 Q CB -0.473 27.742 28.738 -0.872 0.000 0.898 204 Q HN 0.775 nan 8.270 nan 0.000 0.426 205 A N 0.315 123.001 122.820 -0.224 0.000 1.930 205 A HA -0.123 4.197 4.320 -0.001 0.000 0.217 205 A C 2.329 179.853 177.584 -0.100 0.000 1.175 205 A CA 1.201 53.168 52.037 -0.116 0.000 0.627 205 A CB -0.611 18.361 19.000 -0.046 0.000 0.815 205 A HN 0.205 nan 8.150 nan 0.000 0.443 206 V N -0.044 119.719 119.914 -0.251 0.000 2.295 206 V HA -0.186 3.933 4.120 -0.001 0.000 0.246 206 V C 2.822 179.040 176.094 0.206 0.000 1.049 206 V CA 1.992 64.276 62.300 -0.027 0.000 1.024 206 V CB -1.471 30.257 31.823 -0.158 0.000 0.648 206 V HN 0.602 nan 8.190 nan 0.000 0.447 207 G N -0.293 108.614 108.800 0.179 0.000 2.421 207 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.216 207 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.216 207 G C 1.626 176.637 174.900 0.185 0.000 1.171 207 G CA 1.136 46.380 45.100 0.240 0.000 0.775 207 G HN 0.509 nan 8.290 nan 0.000 0.543 208 K N 0.409 120.896 120.400 0.146 0.000 2.032 208 K HA -0.053 4.267 4.320 -0.001 0.000 0.209 208 K C 2.597 179.200 176.600 0.005 0.000 1.048 208 K CA 1.654 57.985 56.287 0.074 0.000 0.927 208 K CB -0.738 31.793 32.500 0.051 0.000 0.712 208 K HN 0.217 nan 8.250 nan 0.000 0.441 209 G N 0.185 108.996 108.800 0.019 0.000 2.442 209 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.219 209 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.219 209 G C 1.365 175.994 174.900 -0.452 0.000 1.141 209 G CA 1.057 46.121 45.100 -0.060 0.000 0.763 209 G HN 0.517 nan 8.290 nan 0.000 0.554 210 Y N 1.088 121.021 120.300 -0.612 0.000 2.114 210 Y HA -0.172 4.378 4.550 -0.000 0.000 0.282 210 Y C 2.822 178.474 175.900 -0.413 0.000 1.165 210 Y CA 2.095 59.673 58.100 -0.870 0.000 1.148 210 Y CB -0.251 37.971 38.460 -0.398 0.000 0.972 210 Y HN 0.194 nan 8.280 nan 0.000 0.504 211 M N -0.227 119.155 119.600 -0.363 0.000 2.117 211 M HA -0.215 4.265 4.480 -0.001 0.000 0.262 211 M C 1.621 177.752 176.300 -0.282 0.000 1.065 211 M CA 1.882 56.990 55.300 -0.320 0.000 1.114 211 M CB -0.390 32.153 32.600 -0.095 0.000 1.361 211 M HN 0.187 nan 8.290 nan 0.000 0.408 212 D N 0.508 120.767 120.400 -0.234 0.000 2.178 212 D HA -0.078 4.562 4.640 -0.001 0.000 0.201 212 D C 1.899 178.073 176.300 -0.210 0.000 0.980 212 D CA 1.481 55.375 54.000 -0.177 0.000 0.842 212 D CB -0.077 40.649 40.800 -0.123 0.000 0.948 212 D HN 0.359 nan 8.370 nan 0.000 0.472 213 A N -0.452 122.151 122.820 -0.362 0.000 1.903 213 A HA -0.115 4.204 4.320 -0.001 0.000 0.213 213 A C 2.055 179.602 177.584 -0.063 0.000 1.185 213 A CA 0.733 52.552 52.037 -0.364 0.000 0.628 213 A CB -0.553 17.867 19.000 -0.968 0.000 0.830 213 A HN 0.262 nan 8.150 nan 0.000 0.446 214 Y N 0.001 120.098 120.300 -0.338 0.000 2.343 214 Y HA 0.095 4.645 4.550 -0.001 0.000 0.294 214 Y C 1.917 177.714 175.900 -0.171 0.000 1.122 214 Y CA 0.377 58.361 58.100 -0.193 0.000 1.173 214 Y CB 0.080 38.259 38.460 -0.468 0.000 1.077 214 Y HN 0.163 nan 8.280 nan 0.000 0.542 215 I N 1.351 121.759 120.570 -0.271 0.000 2.286 215 I HA -0.165 4.005 4.170 -0.001 0.000 0.248 215 I C -0.631 175.351 176.117 -0.225 0.000 1.115 215 I CA 1.177 62.312 61.300 -0.275 0.000 1.392 215 I CB -2.462 35.441 38.000 -0.161 0.000 1.065 215 I HN 0.178 nan 8.210 nan 0.000 0.418 216 P HA -0.078 nan 4.420 nan 0.000 0.218 216 P C 2.156 179.387 177.300 -0.115 0.000 1.149 216 P CA 1.274 64.310 63.100 -0.106 0.000 0.817 216 P CB 0.088 31.750 31.700 -0.063 0.000 0.785 217 I N -1.377 119.104 120.570 -0.149 0.000 2.202 217 I HA -0.186 3.984 4.170 -0.001 0.000 0.242 217 I C 2.164 178.153 176.117 -0.212 0.000 1.091 217 I CA 1.154 62.369 61.300 -0.142 0.000 1.368 217 I CB -0.747 37.188 38.000 -0.107 0.000 1.058 217 I HN -0.188 nan 8.210 nan 0.000 0.410 218 V N 1.287 120.967 119.914 -0.390 0.000 2.255 218 V HA -0.357 3.763 4.120 -0.001 0.000 0.247 218 V C 2.343 178.339 176.094 -0.163 0.000 1.051 218 V CA 2.379 64.482 62.300 -0.329 0.000 1.018 218 V CB -0.990 30.573 31.823 -0.433 0.000 0.641 218 V HN 0.568 nan 8.190 nan 0.000 0.445 219 N N 0.230 118.844 118.700 -0.142 0.000 2.104 219 N HA -0.248 4.492 4.740 -0.001 0.000 0.190 219 N C 2.141 177.619 175.510 -0.054 0.000 1.024 219 N CA 1.941 54.943 53.050 -0.080 0.000 0.853 219 N CB -0.096 38.349 38.487 -0.071 0.000 1.008 219 N HN 0.450 nan 8.380 nan 0.000 0.424 220 R N -0.036 120.430 120.500 -0.057 0.000 2.115 220 R HA 0.066 4.406 4.340 -0.001 0.000 0.226 220 R C 1.376 177.663 176.300 -0.021 0.000 1.100 220 R CA 0.827 56.907 56.100 -0.033 0.000 0.980 220 R CB 0.193 30.477 30.300 -0.027 0.000 0.875 220 R HN 0.118 nan 8.270 nan 0.000 0.445 221 R N 0.353 120.839 120.500 -0.022 0.000 2.335 221 R HA 0.034 4.374 4.340 -0.001 0.000 0.210 221 R C 1.680 178.001 176.300 0.036 0.000 0.892 221 R CA 0.454 56.562 56.100 0.013 0.000 1.048 221 R CB 0.143 30.463 30.300 0.033 0.000 1.067 221 R HN 0.346 nan 8.270 nan 0.000 0.524 222 K N 0.396 120.802 120.400 0.011 0.000 2.147 222 K HA -0.028 4.292 4.320 -0.001 0.000 0.205 222 K C 0.777 177.418 176.600 0.068 0.000 1.049 222 K CA 1.223 57.528 56.287 0.030 0.000 0.936 222 K CB -0.013 32.489 32.500 0.004 0.000 0.722 222 K HN -0.070 nan 8.250 nan 0.000 0.446 223 N N 1.035 119.765 118.700 0.050 0.000 2.336 223 N HA 0.009 4.749 4.740 -0.001 0.000 0.189 223 N C -0.445 175.102 175.510 0.061 0.000 1.113 223 N CA 0.330 53.413 53.050 0.055 0.000 0.858 223 N CB 0.427 38.928 38.487 0.023 0.000 0.970 223 N HN 0.163 nan 8.380 nan 0.000 0.471 224 T N 3.203 117.800 114.554 0.071 0.000 2.853 224 T HA 0.141 4.490 4.350 -0.001 0.000 0.298 224 T C -2.325 172.444 174.700 0.115 0.000 0.978 224 T CA -0.798 61.314 62.100 0.020 0.000 1.152 224 T CB 0.936 69.755 68.868 -0.082 0.000 0.914 224 T HN 0.027 nan 8.240 nan 0.000 0.539 225 P HA 0.122 nan 4.420 nan 0.000 0.265 225 P C -0.996 176.422 177.300 0.197 0.000 1.187 225 P CA 0.076 63.197 63.100 0.035 0.000 0.766 225 P CB 0.112 31.789 31.700 -0.039 0.000 0.820 226 Y N -1.002 119.346 120.300 0.079 0.000 2.615 226 Y HA 0.797 5.347 4.550 -0.001 0.000 0.341 226 Y C -0.370 175.555 175.900 0.042 0.000 1.089 226 Y CA -1.188 56.978 58.100 0.111 0.000 1.049 226 Y CB 0.821 39.349 38.460 0.114 0.000 1.296 226 Y HN 0.421 nan 8.280 nan 0.000 0.470 227 T N -2.421 112.245 114.554 0.186 0.000 2.940 227 T HA 0.382 4.732 4.350 -0.001 0.000 0.288 227 T C 0.314 175.102 174.700 0.147 0.000 1.045 227 T CA -0.662 61.488 62.100 0.083 0.000 1.018 227 T CB 1.982 70.887 68.868 0.062 0.000 1.151 227 T HN 0.827 nan 8.240 nan 0.000 0.529 228 E N -0.102 120.151 120.200 0.088 0.000 2.118 228 E HA -0.223 4.127 4.350 -0.001 0.000 0.195 228 E C 2.080 178.751 176.600 0.119 0.000 0.992 228 E CA 1.106 57.563 56.400 0.095 0.000 0.804 228 E CB -0.038 29.698 29.700 0.058 0.000 0.741 228 E HN 0.724 nan 8.360 nan 0.000 0.458 229 Q N 0.866 120.740 119.800 0.123 0.000 2.124 229 Q HA -0.249 4.091 4.340 -0.001 0.000 0.202 229 Q C 1.967 178.107 176.000 0.233 0.000 0.977 229 Q CA 1.469 57.370 55.803 0.162 0.000 0.850 229 Q CB 0.060 28.879 28.738 0.135 0.000 0.901 229 Q HN 0.387 nan 8.270 nan 0.000 0.429 230 Q N -0.596 119.334 119.800 0.218 0.000 2.172 230 Q HA -0.084 4.255 4.340 -0.001 0.000 0.200 230 Q C 2.152 178.313 176.000 0.267 0.000 0.964 230 Q CA 1.325 57.313 55.803 0.309 0.000 0.855 230 Q CB 0.240 29.049 28.738 0.118 0.000 0.918 230 Q HN 0.231 nan 8.270 nan 0.000 0.444 231 V N 1.117 121.121 119.914 0.150 0.000 2.427 231 V HA -0.246 3.873 4.120 -0.001 0.000 0.248 231 V C 2.164 178.251 176.094 -0.011 0.000 1.051 231 V CA 1.894 64.206 62.300 0.019 0.000 1.048 231 V CB -0.495 31.351 31.823 0.038 0.000 0.666 231 V HN 0.412 nan 8.190 nan 0.000 0.456 232 E N -0.078 120.173 120.200 0.084 0.000 2.051 232 E HA -0.280 4.070 4.350 -0.001 0.000 0.192 232 E C 2.140 178.845 176.600 0.175 0.000 0.991 232 E CA 1.719 58.172 56.400 0.089 0.000 0.799 232 E CB -0.215 29.606 29.700 0.201 0.000 0.748 232 E HN 0.554 nan 8.360 nan 0.000 0.449 233 F N 1.939 121.983 119.950 0.157 0.000 2.134 233 F HA -0.212 4.315 4.527 -0.000 0.000 0.299 233 F C 2.471 178.266 175.800 -0.008 0.000 1.097 233 F CA 2.109 60.222 58.000 0.188 0.000 1.264 233 F CB -0.499 38.645 39.000 0.241 0.000 1.001 233 F HN 0.063 nan 8.300 nan 0.000 0.479 234 Q N 0.312 119.973 119.800 -0.232 0.000 2.096 234 Q HA -0.261 4.079 4.340 -0.001 0.000 0.204 234 Q C 2.055 177.684 176.000 -0.619 0.000 0.982 234 Q CA 2.291 57.712 55.803 -0.636 0.000 0.850 234 Q CB -0.268 28.092 28.738 -0.630 0.000 0.901 234 Q HN 0.633 nan 8.270 nan 0.000 0.422 235 E N -0.572 119.335 120.200 -0.489 0.000 2.072 235 E HA -0.146 4.203 4.350 -0.001 0.000 0.191 235 E C 1.836 177.994 176.600 -0.736 0.000 0.985 235 E CA 0.965 57.023 56.400 -0.571 0.000 0.801 235 E CB -0.141 29.241 29.700 -0.531 0.000 0.750 235 E HN 0.334 nan 8.360 nan 0.000 0.452 236 F N 1.181 120.680 119.950 -0.751 0.000 2.126 236 F HA -0.176 4.350 4.527 -0.001 0.000 0.299 236 F C 2.474 177.742 175.800 -0.887 0.000 1.096 236 F CA 1.086 58.431 58.000 -1.093 0.000 1.255 236 F CB -0.105 37.745 39.000 -1.917 0.000 0.997 236 F HN -0.118 nan 8.300 nan 0.000 0.479 237 R N 0.312 120.483 120.500 -0.549 0.000 2.096 237 R HA -0.072 4.268 4.340 -0.001 0.000 0.235 237 R C 2.173 178.386 176.300 -0.146 0.000 1.127 237 R CA 1.032 56.963 56.100 -0.281 0.000 0.968 237 R CB -0.780 29.374 30.300 -0.244 0.000 0.861 237 R HN 0.307 nan 8.270 nan 0.000 0.440 238 R N -0.482 119.862 120.500 -0.260 0.000 2.189 238 R HA -0.024 4.315 4.340 -0.001 0.000 0.223 238 R C 2.216 178.344 176.300 -0.286 0.000 1.092 238 R CA 0.945 56.917 56.100 -0.213 0.000 0.989 238 R CB -0.357 29.725 30.300 -0.363 0.000 0.876 238 R HN 0.295 nan 8.270 nan 0.000 0.457 239 G N 1.115 109.559 108.800 -0.594 0.000 2.422 239 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.218 239 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.218 239 G C 1.390 176.252 174.900 -0.064 0.000 1.146 239 G CA 0.247 44.822 45.100 -0.875 0.000 0.769 239 G HN 0.142 nan 8.290 nan 0.000 0.547 240 R N -0.633 119.866 120.500 -0.001 0.000 2.096 240 R HA -0.079 4.260 4.340 -0.001 0.000 0.235 240 R C 2.170 178.589 176.300 0.198 0.000 1.127 240 R CA 1.057 57.248 56.100 0.151 0.000 0.968 240 R CB -0.972 29.392 30.300 0.108 0.000 0.861 240 R HN 0.543 nan 8.270 nan 0.000 0.440 241 Y N 1.214 121.555 120.300 0.068 0.000 2.163 241 Y HA -0.174 4.376 4.550 -0.001 0.000 0.288 241 Y C 2.413 178.430 175.900 0.194 0.000 1.136 241 Y CA 1.555 59.723 58.100 0.114 0.000 1.147 241 Y CB -0.312 38.199 38.460 0.086 0.000 0.987 241 Y HN 0.098 nan 8.280 nan 0.000 0.509 242 A N 0.110 123.122 122.820 0.321 0.000 1.908 242 A HA -0.238 4.081 4.320 -0.001 0.000 0.218 242 A C 2.062 179.817 177.584 0.286 0.000 1.181 242 A CA 2.024 54.249 52.037 0.313 0.000 0.627 242 A CB -0.767 18.467 19.000 0.389 0.000 0.818 242 A HN 0.612 nan 8.150 nan 0.000 0.445 243 E N -1.467 118.944 120.200 0.352 0.000 2.058 243 E HA -0.211 4.138 4.350 -0.001 0.000 0.194 243 E C 1.777 178.482 176.600 0.176 0.000 0.997 243 E CA 1.421 57.994 56.400 0.288 0.000 0.801 243 E CB -0.300 29.628 29.700 0.380 0.000 0.746 243 E HN 0.693 nan 8.360 nan 0.000 0.450 244 F N 2.229 122.194 119.950 0.025 0.000 2.095 244 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 244 F C 1.889 177.660 175.800 -0.049 0.000 1.104 244 F CA 1.521 59.485 58.000 -0.061 0.000 1.232 244 F CB -0.079 38.821 39.000 -0.166 0.000 0.987 244 F HN -0.054 nan 8.300 nan 0.000 0.475 245 N N 0.401 119.167 118.700 0.110 0.000 2.244 245 N HA -0.091 4.649 4.740 -0.001 0.000 0.183 245 N C 1.873 177.388 175.510 0.008 0.000 1.016 245 N CA 1.437 54.535 53.050 0.081 0.000 0.866 245 N CB -0.377 38.188 38.487 0.130 0.000 0.980 245 N HN 0.365 nan 8.380 nan 0.000 0.430 246 L N -0.458 120.777 121.223 0.021 0.000 2.249 246 L HA 0.087 4.426 4.340 -0.001 0.000 0.207 246 L C 1.851 178.695 176.870 -0.042 0.000 1.090 246 L CA 0.327 55.172 54.840 0.008 0.000 0.802 246 L CB 0.081 42.162 42.059 0.037 0.000 0.947 246 L HN -0.069 nan 8.230 nan 0.000 0.453 247 V N -0.645 119.227 119.914 -0.069 0.000 2.575 247 V HA -0.021 4.098 4.120 -0.001 0.000 0.242 247 V C 1.866 177.861 176.094 -0.164 0.000 1.045 247 V CA 1.302 63.550 62.300 -0.086 0.000 1.065 247 V CB 0.440 32.258 31.823 -0.009 0.000 0.717 247 V HN 0.256 nan 8.190 nan 0.000 0.467 248 I N -0.930 119.429 120.570 -0.352 0.000 3.565 248 I HA 0.160 4.330 4.170 -0.001 0.000 0.287 248 I C 0.691 176.488 176.117 -0.532 0.000 1.193 248 I CA 0.093 61.074 61.300 -0.531 0.000 1.402 248 I CB 0.299 37.747 38.000 -0.920 0.000 1.284 248 I HN 0.206 nan 8.210 nan 0.000 0.454 249 D N 1.527 121.587 120.400 -0.566 0.000 2.472 249 D HA -0.012 4.627 4.640 -0.001 0.000 0.248 249 D C 1.309 177.636 176.300 0.044 0.000 1.174 249 D CA 0.490 54.394 54.000 -0.160 0.000 0.883 249 D CB 0.799 41.663 40.800 0.107 0.000 1.149 249 D HN 0.025 nan 8.370 nan 0.000 0.488 250 R N 2.563 123.173 120.500 0.184 0.000 2.073 250 R HA 0.004 4.344 4.340 -0.001 0.000 0.229 250 R C 2.243 178.667 176.300 0.207 0.000 1.120 250 R CA 1.096 57.298 56.100 0.169 0.000 0.967 250 R CB -0.196 30.216 30.300 0.187 0.000 0.862 250 R HN 0.591 nan 8.270 nan 0.000 0.436 251 G N 0.154 109.098 108.800 0.241 0.000 2.418 251 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.217 251 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.217 251 G C 1.336 176.393 174.900 0.262 0.000 1.158 251 G CA 1.304 46.567 45.100 0.271 0.000 0.771 251 G HN 0.239 nan 8.290 nan 0.000 0.545 252 T N 0.360 115.035 114.554 0.201 0.000 2.708 252 T HA -0.106 4.243 4.350 -0.001 0.000 0.266 252 T C 2.244 177.018 174.700 0.123 0.000 1.037 252 T CA 1.613 63.801 62.100 0.147 0.000 1.146 252 T CB -0.172 68.766 68.868 0.117 0.000 0.865 252 T HN 0.372 nan 8.240 nan 0.000 0.435 253 K N 0.075 120.547 120.400 0.119 0.000 2.032 253 K HA -0.124 4.196 4.320 -0.001 0.000 0.209 253 K C 2.043 178.732 176.600 0.147 0.000 1.048 253 K CA 1.441 57.789 56.287 0.102 0.000 0.927 253 K CB -0.335 32.216 32.500 0.084 0.000 0.712 253 K HN 0.306 nan 8.250 nan 0.000 0.441 254 F N 0.787 120.775 119.950 0.064 0.000 2.186 254 F HA 0.007 4.533 4.527 -0.001 0.000 0.299 254 F C 1.840 177.695 175.800 0.090 0.000 1.090 254 F CA 1.736 59.783 58.000 0.078 0.000 1.307 254 F CB -0.770 38.287 39.000 0.095 0.000 1.019 254 F HN 0.080 nan 8.300 nan 0.000 0.489 255 G N 1.033 109.831 108.800 -0.004 0.000 2.433 255 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.216 255 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.216 255 G C 1.781 176.612 174.900 -0.116 0.000 1.186 255 G CA 1.177 46.216 45.100 -0.102 0.000 0.779 255 G HN 0.435 nan 8.290 nan 0.000 0.543 256 L N -0.211 120.986 121.223 -0.043 0.000 2.056 256 L HA -0.093 4.247 4.340 -0.001 0.000 0.207 256 L C 3.122 179.956 176.870 -0.059 0.000 1.078 256 L CA 1.102 55.918 54.840 -0.040 0.000 0.749 256 L CB -0.467 41.587 42.059 -0.008 0.000 0.901 256 L HN 0.274 nan 8.230 nan 0.000 0.433 257 Q N -0.633 119.131 119.800 -0.061 0.000 2.167 257 Q HA -0.121 4.219 4.340 -0.001 0.000 0.202 257 Q C 2.090 178.032 176.000 -0.097 0.000 0.970 257 Q CA 1.437 57.209 55.803 -0.052 0.000 0.855 257 Q CB 0.032 28.770 28.738 -0.000 0.000 0.911 257 Q HN 0.379 nan 8.270 nan 0.000 0.438 258 S N -0.975 114.600 115.700 -0.208 0.000 2.593 258 S HA 0.156 4.626 4.470 -0.001 0.000 0.217 258 S C 0.972 175.493 174.600 -0.132 0.000 0.966 258 S CA 0.514 58.575 58.200 -0.232 0.000 0.914 258 S CB 0.727 63.606 63.200 -0.535 0.000 0.776 258 S HN 0.615 nan 8.310 nan 0.000 0.523 259 G N 1.624 110.362 108.800 -0.104 0.000 2.149 259 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.235 259 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.235 259 G C 0.323 175.182 174.900 -0.068 0.000 1.018 259 G CA -0.254 44.803 45.100 -0.070 0.000 0.728 259 G HN 0.769 nan 8.290 nan 0.000 0.508 260 G N -0.876 107.877 108.800 -0.079 0.000 2.667 260 G HA2 0.438 4.397 3.960 -0.001 0.000 0.250 260 G HA3 0.438 4.397 3.960 -0.001 0.000 0.250 260 G C 0.400 175.243 174.900 -0.095 0.000 1.212 260 G CA -0.076 44.995 45.100 -0.048 0.000 0.874 260 G HN 0.667 nan 8.290 nan 0.000 0.561 261 R N 0.184 120.592 120.500 -0.152 0.000 2.345 261 R HA 0.114 4.454 4.340 -0.001 0.000 0.331 261 R C 1.532 177.714 176.300 -0.197 0.000 1.067 261 R CA 0.261 56.163 56.100 -0.330 0.000 0.962 261 R CB -0.177 29.634 30.300 -0.814 0.000 0.987 261 R HN 0.541 nan 8.270 nan 0.000 0.451 262 T N 3.135 117.599 114.554 -0.150 0.000 2.624 262 T HA -0.174 4.175 4.350 -0.001 0.000 0.268 262 T C 1.169 175.832 174.700 -0.062 0.000 1.041 262 T CA 1.431 63.482 62.100 -0.083 0.000 1.159 262 T CB -0.017 68.809 68.868 -0.070 0.000 0.863 262 T HN 0.605 nan 8.240 nan 0.000 0.434 263 E N 0.915 121.062 120.200 -0.089 0.000 2.204 263 E HA -0.013 4.337 4.350 -0.001 0.000 0.194 263 E C 2.557 179.146 176.600 -0.019 0.000 0.989 263 E CA 0.588 56.959 56.400 -0.048 0.000 0.824 263 E CB -0.272 29.393 29.700 -0.059 0.000 0.756 263 E HN 0.406 nan 8.360 nan 0.000 0.477 264 S N 0.861 116.531 115.700 -0.050 0.000 2.371 264 S HA -0.031 4.438 4.470 -0.001 0.000 0.224 264 S C 2.116 176.764 174.600 0.081 0.000 1.029 264 S CA 0.532 58.758 58.200 0.045 0.000 0.978 264 S CB -0.083 63.167 63.200 0.083 0.000 0.833 264 S HN 0.195 nan 8.310 nan 0.000 0.466 265 I N 1.203 121.805 120.570 0.053 0.000 2.315 265 I HA -0.089 4.081 4.170 -0.001 0.000 0.248 265 I C 1.314 177.486 176.117 0.092 0.000 1.117 265 I CA 1.131 62.478 61.300 0.080 0.000 1.404 265 I CB -0.158 37.874 38.000 0.054 0.000 1.071 265 I HN 0.193 nan 8.210 nan 0.000 0.419 266 L N 1.139 122.405 121.223 0.071 0.000 2.653 266 L HA 0.116 4.456 4.340 -0.001 0.000 0.232 266 L C 2.117 179.050 176.870 0.105 0.000 1.169 266 L CA -0.082 54.810 54.840 0.087 0.000 0.951 266 L CB -0.273 41.822 42.059 0.061 0.000 1.181 266 L HN 0.312 nan 8.230 nan 0.000 0.460 267 I N -2.554 118.080 120.570 0.106 0.000 2.502 267 I HA -0.251 3.918 4.170 -0.001 0.000 0.258 267 I C 2.530 178.743 176.117 0.161 0.000 1.172 267 I CA 1.592 62.961 61.300 0.115 0.000 1.430 267 I CB -0.493 37.568 38.000 0.102 0.000 1.086 267 I HN 0.301 nan 8.210 nan 0.000 0.440 268 S N 1.571 117.390 115.700 0.197 0.000 2.447 268 S HA 0.071 4.540 4.470 -0.001 0.000 0.233 268 S C 0.976 175.840 174.600 0.438 0.000 1.006 268 S CA 0.144 58.521 58.200 0.295 0.000 0.957 268 S CB -0.922 62.446 63.200 0.279 0.000 0.773 268 S HN 0.478 nan 8.310 nan 0.000 0.507 269 L N 3.136 124.535 121.223 0.293 0.000 2.439 269 L HA 0.355 4.695 4.340 -0.001 0.000 0.269 269 L C -2.069 174.869 176.870 0.113 0.000 1.179 269 L CA -2.180 52.802 54.840 0.236 0.000 0.828 269 L CB 0.127 42.274 42.059 0.147 0.000 1.106 269 L HN 0.104 nan 8.230 nan 0.000 0.467 270 P HA 0.155 nan 4.420 nan 0.000 0.274 270 P C -2.255 174.885 177.300 -0.268 0.000 1.231 270 P CA -1.512 61.261 63.100 -0.544 0.000 0.790 270 P CB 0.391 31.764 31.700 -0.545 0.000 0.951 271 P HA -0.041 nan 4.420 nan 0.000 0.217 271 P C 0.477 177.683 177.300 -0.156 0.000 1.150 271 P CA 1.493 64.503 63.100 -0.149 0.000 0.832 271 P CB 0.452 32.075 31.700 -0.129 0.000 0.787 272 R N -0.834 119.531 120.500 -0.225 0.000 2.604 272 R HA 0.686 5.025 4.340 -0.001 0.000 0.281 272 R C -1.701 174.397 176.300 -0.337 0.000 1.020 272 R CA -0.664 55.297 56.100 -0.232 0.000 0.899 272 R CB 2.144 32.317 30.300 -0.211 0.000 1.205 272 R HN -0.024 nan 8.270 nan 0.000 0.450 273 A N 3.377 125.976 122.820 -0.369 0.000 2.454 273 A HA 0.749 5.069 4.320 -0.001 0.000 0.302 273 A C -1.153 176.014 177.584 -0.695 0.000 1.079 273 A CA -0.811 50.861 52.037 -0.609 0.000 0.731 273 A CB 1.717 20.284 19.000 -0.721 0.000 1.299 273 A HN 0.742 nan 8.150 nan 0.000 0.413 274 R N 0.532 120.432 120.500 -1.000 0.000 2.750 274 R HA 0.528 4.868 4.340 -0.001 0.000 0.281 274 R C -1.673 174.018 176.300 -1.016 0.000 0.972 274 R CA -0.500 54.992 56.100 -1.013 0.000 0.912 274 R CB 1.902 31.196 30.300 -1.675 0.000 1.187 274 R HN 0.745 nan 8.270 nan 0.000 0.464 275 W N 0.926 122.069 121.300 -0.262 0.000 2.739 275 W HA 0.508 5.168 4.660 -0.000 0.000 0.331 275 W C -0.341 176.301 176.519 0.205 0.000 1.049 275 W CA -0.815 56.542 57.345 0.020 0.000 1.234 275 W CB 2.404 31.886 29.460 0.037 0.000 1.404 275 W HN 0.752 nan 8.180 nan 0.000 0.477 276 G N 1.932 111.088 108.800 0.594 0.000 2.591 276 G HA2 0.387 4.346 3.960 -0.001 0.000 0.306 276 G HA3 0.387 4.346 3.960 -0.001 0.000 0.306 276 G C -2.024 173.147 174.900 0.451 0.000 1.334 276 G CA -0.754 44.660 45.100 0.523 0.000 0.981 276 G HN 0.338 nan 8.290 nan 0.000 0.491 277 Y N 2.369 122.828 120.300 0.265 0.000 2.650 277 Y HA 0.058 4.608 4.550 -0.001 0.000 0.331 277 Y C 1.154 177.170 175.900 0.193 0.000 1.165 277 Y CA 0.485 58.705 58.100 0.200 0.000 1.473 277 Y CB 0.275 38.818 38.460 0.137 0.000 1.224 277 Y HN 0.681 nan 8.280 nan 0.000 0.533 278 N N 3.172 121.593 118.700 -0.465 0.000 2.708 278 N HA -0.312 4.428 4.740 -0.001 0.000 0.251 278 N C -0.968 174.490 175.510 -0.087 0.000 1.123 278 N CA 1.080 53.909 53.050 -0.369 0.000 0.739 278 N CB -1.657 36.507 38.487 -0.539 0.000 1.113 278 N HN 0.815 nan 8.380 nan 0.000 0.561 279 W N 1.928 123.170 121.300 -0.096 0.000 2.322 279 W HA 0.285 4.944 4.660 -0.001 0.000 0.328 279 W C -0.045 176.409 176.519 -0.108 0.000 1.395 279 W CA 0.419 57.683 57.345 -0.135 0.000 1.267 279 W CB 0.506 29.840 29.460 -0.210 0.000 1.259 279 W HN -0.007 nan 8.180 nan 0.000 0.560 280 Q N 7.454 126.592 119.800 -1.104 0.000 2.377 280 Q HA 0.297 4.637 4.340 -0.001 0.000 0.279 280 Q C -2.268 173.013 176.000 -1.198 0.000 1.049 280 Q CA -1.823 53.285 55.803 -1.158 0.000 0.825 280 Q CB 1.913 30.352 28.738 -0.498 0.000 1.401 280 Q HN 0.384 nan 8.270 nan 0.000 0.404 281 P HA 0.074 nan 4.420 nan 0.000 0.272 281 P C -0.424 176.707 177.300 -0.282 0.000 1.223 281 P CA -0.191 62.639 63.100 -0.450 0.000 0.784 281 P CB 0.804 32.394 31.700 -0.182 0.000 0.923 282 E N 2.372 122.468 120.200 -0.174 0.000 2.366 282 E HA 0.150 4.500 4.350 -0.001 0.000 0.266 282 E C -2.000 174.551 176.600 -0.082 0.000 1.015 282 E CA -1.606 54.726 56.400 -0.114 0.000 0.906 282 E CB -0.589 29.071 29.700 -0.067 0.000 0.979 282 E HN 0.314 nan 8.360 nan 0.000 0.443 283 P HA -0.024 nan 4.420 nan 0.000 0.264 283 P C 0.778 178.064 177.300 -0.023 0.000 1.183 283 P CA 0.842 63.918 63.100 -0.041 0.000 0.763 283 P CB 0.481 32.160 31.700 -0.035 0.000 0.807 284 G N 1.175 109.971 108.800 -0.007 0.000 2.176 284 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.253 284 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.253 284 G C 0.343 175.246 174.900 0.004 0.000 0.979 284 G CA 0.408 45.510 45.100 0.003 0.000 0.641 284 G HN 0.825 nan 8.290 nan 0.000 0.530 285 T N -2.453 112.098 114.554 -0.005 0.000 2.912 285 T HA 0.676 5.025 4.350 -0.001 0.000 0.280 285 T C -1.017 173.690 174.700 0.012 0.000 0.989 285 T CA -1.050 61.048 62.100 -0.003 0.000 0.995 285 T CB 2.427 71.281 68.868 -0.024 0.000 1.077 285 T HN -0.107 nan 8.240 nan 0.000 0.531 286 P HA -0.022 nan 4.420 nan 0.000 0.218 286 P C 1.127 178.449 177.300 0.037 0.000 1.149 286 P CA 0.865 64.025 63.100 0.100 0.000 0.817 286 P CB 0.043 31.826 31.700 0.138 0.000 0.785 287 E N -0.344 119.760 120.200 -0.160 0.000 2.153 287 E HA -0.093 4.256 4.350 -0.001 0.000 0.194 287 E C 2.025 178.439 176.600 -0.310 0.000 0.988 287 E CA 1.316 57.298 56.400 -0.696 0.000 0.811 287 E CB -1.047 28.198 29.700 -0.758 0.000 0.746 287 E HN 0.173 nan 8.360 nan 0.000 0.466 288 A N 0.279 123.039 122.820 -0.100 0.000 2.167 288 A HA -0.030 4.289 4.320 -0.001 0.000 0.214 288 A C 1.998 179.639 177.584 0.095 0.000 1.151 288 A CA 0.831 52.867 52.037 -0.001 0.000 0.735 288 A CB -0.270 18.720 19.000 -0.017 0.000 0.802 288 A HN 0.067 nan 8.150 nan 0.000 0.467 289 R N -0.734 119.846 120.500 0.133 0.000 2.096 289 R HA -0.118 4.221 4.340 -0.001 0.000 0.235 289 R C 1.931 178.493 176.300 0.437 0.000 1.127 289 R CA 1.448 57.715 56.100 0.279 0.000 0.968 289 R CB -0.423 30.077 30.300 0.334 0.000 0.861 289 R HN 0.455 nan 8.270 nan 0.000 0.440 290 L N 0.310 121.737 121.223 0.340 0.000 1.990 290 L HA -0.213 4.127 4.340 -0.001 0.000 0.213 290 L C 2.184 179.261 176.870 0.344 0.000 1.072 290 L CA 2.614 57.670 54.840 0.359 0.000 0.755 290 L CB -0.770 41.430 42.059 0.236 0.000 0.889 290 L HN 0.424 nan 8.230 nan 0.000 0.432 291 T N -4.406 110.293 114.554 0.242 0.000 2.978 291 T HA -0.057 4.293 4.350 -0.001 0.000 0.262 291 T C 1.680 176.472 174.700 0.154 0.000 1.063 291 T CA 0.948 63.152 62.100 0.174 0.000 1.140 291 T CB -0.447 68.489 68.868 0.112 0.000 0.886 291 T HN 0.448 nan 8.240 nan 0.000 0.470 292 E N -0.246 120.054 120.200 0.167 0.000 2.106 292 E HA -0.043 4.306 4.350 -0.001 0.000 0.192 292 E C 1.616 178.321 176.600 0.175 0.000 0.984 292 E CA 1.206 57.691 56.400 0.143 0.000 0.806 292 E CB -0.069 29.711 29.700 0.132 0.000 0.750 292 E HN 0.680 nan 8.360 nan 0.000 0.458 293 Y N -1.458 118.889 120.300 0.078 0.000 2.769 293 Y HA 0.112 4.662 4.550 -0.001 0.000 0.266 293 Y C 1.538 177.418 175.900 -0.034 0.000 1.091 293 Y CA 0.103 58.170 58.100 -0.054 0.000 1.272 293 Y CB -0.075 38.265 38.460 -0.201 0.000 1.469 293 Y HN -0.131 nan 8.280 nan 0.000 0.475 294 F N 0.570 120.673 119.950 0.255 0.000 2.128 294 F HA -0.109 4.418 4.527 -0.001 0.000 0.295 294 F C 2.112 178.049 175.800 0.229 0.000 1.100 294 F CA 1.511 59.694 58.000 0.304 0.000 1.260 294 F CB -0.516 38.700 39.000 0.359 0.000 1.009 294 F HN -0.002 nan 8.300 nan 0.000 0.476 295 L N -0.367 121.059 121.223 0.338 0.000 2.141 295 L HA -0.153 4.187 4.340 -0.001 0.000 0.209 295 L C 2.020 178.996 176.870 0.177 0.000 1.094 295 L CA 1.767 56.758 54.840 0.251 0.000 0.763 295 L CB -1.011 41.166 42.059 0.197 0.000 0.908 295 L HN 0.286 nan 8.230 nan 0.000 0.437 296 T N -4.636 109.966 114.554 0.080 0.000 3.105 296 T HA 0.033 4.383 4.350 -0.001 0.000 0.253 296 T C 1.492 176.116 174.700 -0.127 0.000 1.047 296 T CA -0.231 61.872 62.100 0.005 0.000 0.944 296 T CB 0.407 69.276 68.868 0.001 0.000 1.016 296 T HN 0.148 nan 8.240 nan 0.000 0.544 297 K N 1.943 122.207 120.400 -0.227 0.000 2.001 297 K HA 0.011 4.330 4.320 -0.001 0.000 0.208 297 K C 0.805 177.141 176.600 -0.439 0.000 1.048 297 K CA 0.779 56.762 56.287 -0.506 0.000 0.932 297 K CB -0.098 31.832 32.500 -0.950 0.000 0.715 297 K HN 0.145 nan 8.250 nan 0.000 0.437 298 R N 0.122 120.445 120.500 -0.296 0.000 3.610 298 R HA -0.200 4.140 4.340 -0.001 0.000 0.274 298 R C -0.802 175.319 176.300 -0.297 0.000 1.123 298 R CA 0.810 56.818 56.100 -0.153 0.000 0.747 298 R CB -1.484 28.793 30.300 -0.038 0.000 1.149 298 R HN 0.309 nan 8.270 nan 0.000 0.471 299 Q N -0.899 118.492 119.800 -0.681 0.000 2.526 299 Q HA 0.237 4.577 4.340 -0.001 0.000 0.238 299 Q C -1.018 174.579 176.000 -0.671 0.000 0.866 299 Q CA -0.358 55.166 55.803 -0.466 0.000 0.801 299 Q CB 0.695 29.236 28.738 -0.328 0.000 1.380 299 Q HN 0.300 nan 8.270 nan 0.000 0.446 300 W N 3.287 124.546 121.300 -0.069 0.000 2.741 300 W HA 0.429 5.088 4.660 -0.001 0.000 0.317 300 W C 0.224 176.791 176.519 0.080 0.000 1.029 300 W CA 0.210 57.547 57.345 -0.013 0.000 1.511 300 W CB 1.311 30.699 29.460 -0.120 0.000 1.025 300 W HN 0.453 nan 8.180 nan 0.000 0.554 301 V N 0.000 120.066 119.914 0.254 0.000 2.409 301 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 301 V CA 0.000 62.411 62.300 0.186 0.000 1.235 301 V CB 0.000 31.909 31.823 0.143 0.000 1.184 301 V HN 0.000 nan 8.190 nan 0.000 0.556