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 1rac_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFE TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQETQG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPQYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLPRV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRDLVL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.580 177.584 -0.006 0.000 1.274 1 A CA 0.000 51.997 52.037 -0.067 0.000 0.836 1 A CB 0.000 18.924 19.000 -0.127 0.000 0.831 2 N N 0.207 118.913 118.700 0.011 0.000 2.399 2 N HA 0.440 5.178 4.740 -0.003 0.000 0.250 2 N C -2.153 173.415 175.510 0.096 0.000 1.272 2 N CA -0.523 52.559 53.050 0.054 0.000 0.928 2 N CB 0.285 38.811 38.487 0.065 0.000 1.158 2 N HN 0.147 nan 8.380 nan 0.000 0.463 3 P HA -0.106 nan 4.420 nan 0.000 0.216 3 P C 0.714 178.062 177.300 0.081 0.000 1.150 3 P CA 1.247 64.388 63.100 0.070 0.000 0.837 3 P CB 0.152 31.884 31.700 0.053 0.000 0.786 4 L N -3.567 117.710 121.223 0.090 0.000 2.592 4 L HA 0.089 4.427 4.340 -0.003 0.000 0.227 4 L C 0.736 177.647 176.870 0.068 0.000 1.127 4 L CA -0.565 54.315 54.840 0.067 0.000 0.884 4 L CB -0.619 41.477 42.059 0.061 0.000 1.065 4 L HN -0.036 nan 8.230 nan 0.000 0.457 5 Y N 2.974 123.273 120.300 -0.002 0.000 2.802 5 Y HA -0.165 4.383 4.550 -0.004 0.000 0.333 5 Y C 1.093 176.975 175.900 -0.029 0.000 1.244 5 Y CA 0.129 58.223 58.100 -0.010 0.000 1.558 5 Y CB 0.029 38.487 38.460 -0.004 0.000 1.233 5 Y HN 0.226 nan 8.280 nan 0.000 0.547 6 Q N 1.882 121.212 119.800 -0.784 0.000 2.460 6 Q HA -0.295 4.043 4.340 -0.003 0.000 0.248 6 Q C -0.332 175.432 176.000 -0.394 0.000 0.847 6 Q CA 1.131 56.571 55.803 -0.605 0.000 1.214 6 Q CB -1.114 27.236 28.738 -0.647 0.000 1.523 6 Q HN 0.759 nan 8.270 nan 0.000 0.602 7 K N 0.655 120.891 120.400 -0.273 0.000 2.118 7 K HA 0.275 4.593 4.320 -0.003 0.000 0.264 7 K C 0.082 176.544 176.600 -0.230 0.000 1.000 7 K CA -0.529 55.633 56.287 -0.207 0.000 0.929 7 K CB 0.614 33.076 32.500 -0.063 0.000 1.021 7 K HN 0.096 nan 8.250 nan 0.000 0.463 8 H N 2.357 121.414 119.070 -0.021 0.000 2.525 8 H HA 0.201 4.755 4.556 -0.004 0.000 0.339 8 H C -0.104 175.232 175.328 0.014 0.000 1.109 8 H CA -0.118 55.925 56.048 -0.007 0.000 1.352 8 H CB 0.900 30.654 29.762 -0.012 0.000 1.461 8 H HN 0.240 nan 8.280 nan 0.000 0.533 9 I N 5.170 125.830 120.570 0.150 0.000 2.503 9 I HA 0.102 4.270 4.170 -0.003 0.000 0.277 9 I C 0.920 177.106 176.117 0.115 0.000 1.078 9 I CA 0.120 61.490 61.300 0.117 0.000 1.184 9 I CB 0.124 38.195 38.000 0.118 0.000 1.353 9 I HN 0.564 nan 8.210 nan 0.000 0.490 10 I N 1.967 122.594 120.570 0.096 0.000 3.718 10 I HA 0.092 4.260 4.170 -0.003 0.000 0.297 10 I C 0.895 177.059 176.117 0.077 0.000 1.220 10 I CA 0.548 61.892 61.300 0.074 0.000 1.381 10 I CB 0.618 38.641 38.000 0.038 0.000 1.238 10 I HN 0.472 nan 8.210 nan 0.000 0.448 11 S N -0.440 115.305 115.700 0.075 0.000 2.540 11 S HA 0.348 4.816 4.470 -0.003 0.000 0.275 11 S C 0.226 174.874 174.600 0.080 0.000 1.123 11 S CA -0.561 57.684 58.200 0.076 0.000 0.907 11 S CB 1.631 64.863 63.200 0.054 0.000 1.081 11 S HN 0.110 nan 8.310 nan 0.000 0.476 12 I N 4.150 124.773 120.570 0.089 0.000 2.756 12 I HA 0.013 4.181 4.170 -0.003 0.000 0.262 12 I C 2.062 178.221 176.117 0.070 0.000 1.225 12 I CA 1.115 62.467 61.300 0.087 0.000 1.472 12 I CB -0.497 37.560 38.000 0.096 0.000 1.094 12 I HN 0.821 nan 8.210 nan 0.000 0.454 13 N N 0.274 119.011 118.700 0.061 0.000 2.244 13 N HA -0.172 4.566 4.740 -0.003 0.000 0.183 13 N C 0.747 176.277 175.510 0.034 0.000 1.016 13 N CA 1.141 54.218 53.050 0.045 0.000 0.866 13 N CB 0.082 38.592 38.487 0.039 0.000 0.980 13 N HN 0.314 nan 8.380 nan 0.000 0.430 14 D N 0.288 120.711 120.400 0.039 0.000 2.349 14 D HA 0.128 4.766 4.640 -0.003 0.000 0.224 14 D C -0.148 176.175 176.300 0.039 0.000 1.029 14 D CA 0.362 54.383 54.000 0.035 0.000 0.879 14 D CB 0.316 41.140 40.800 0.040 0.000 0.906 14 D HN 0.272 nan 8.370 nan 0.000 0.528 15 L N 0.607 121.856 121.223 0.045 0.000 2.341 15 L HA 0.331 4.669 4.340 -0.003 0.000 0.278 15 L C 0.693 177.582 176.870 0.032 0.000 1.005 15 L CA -0.828 54.040 54.840 0.047 0.000 0.818 15 L CB 1.941 44.040 42.059 0.066 0.000 1.259 15 L HN -0.181 nan 8.230 nan 0.000 0.418 16 S N 2.021 117.732 115.700 0.018 0.000 2.634 16 S HA 0.266 4.734 4.470 -0.003 0.000 0.261 16 S C 1.073 175.657 174.600 -0.026 0.000 1.271 16 S CA -0.510 57.682 58.200 -0.013 0.000 0.985 16 S CB 1.326 64.519 63.200 -0.013 0.000 0.968 16 S HN 0.751 nan 8.310 nan 0.000 0.568 17 R N 0.431 120.865 120.500 -0.109 0.000 2.096 17 R HA -0.165 4.173 4.340 -0.003 0.000 0.240 17 R C 1.246 177.535 176.300 -0.019 0.000 1.139 17 R CA 2.280 58.249 56.100 -0.218 0.000 0.952 17 R CB -0.697 29.378 30.300 -0.374 0.000 0.854 17 R HN 0.756 nan 8.270 nan 0.000 0.436 18 D N 0.289 120.688 120.400 -0.001 0.000 2.144 18 D HA -0.135 4.503 4.640 -0.003 0.000 0.200 18 D C 1.435 177.779 176.300 0.074 0.000 0.978 18 D CA 1.058 55.087 54.000 0.049 0.000 0.833 18 D CB -0.309 40.509 40.800 0.029 0.000 0.961 18 D HN 0.297 nan 8.370 nan 0.000 0.470 19 D N 0.665 121.103 120.400 0.063 0.000 2.097 19 D HA -0.074 4.564 4.640 -0.003 0.000 0.197 19 D C 2.442 178.803 176.300 0.102 0.000 0.984 19 D CA 0.364 54.408 54.000 0.073 0.000 0.826 19 D CB -0.333 40.504 40.800 0.061 0.000 0.973 19 D HN 0.232 nan 8.370 nan 0.000 0.460 20 L N 0.934 122.236 121.223 0.132 0.000 2.079 20 L HA -0.162 4.176 4.340 -0.003 0.000 0.210 20 L C 2.056 179.047 176.870 0.202 0.000 1.081 20 L CA 0.975 55.926 54.840 0.186 0.000 0.752 20 L CB -0.458 41.773 42.059 0.288 0.000 0.896 20 L HN 0.064 nan 8.230 nan 0.000 0.433 21 N N 0.018 118.850 118.700 0.219 0.000 2.354 21 N HA -0.123 4.615 4.740 -0.003 0.000 0.179 21 N C 1.880 177.465 175.510 0.126 0.000 1.021 21 N CA 0.860 54.024 53.050 0.190 0.000 0.887 21 N CB 0.038 38.645 38.487 0.199 0.000 0.974 21 N HN 0.205 nan 8.380 nan 0.000 0.437 22 L N 1.486 122.772 121.223 0.105 0.000 2.056 22 L HA -0.051 4.287 4.340 -0.003 0.000 0.207 22 L C 2.089 179.001 176.870 0.069 0.000 1.078 22 L CA 1.272 56.159 54.840 0.078 0.000 0.749 22 L CB -0.631 41.469 42.059 0.068 0.000 0.901 22 L HN -0.169 nan 8.230 nan 0.000 0.433 23 V N -0.387 119.572 119.914 0.076 0.000 2.261 23 V HA -0.293 3.825 4.120 -0.003 0.000 0.246 23 V C 2.581 178.698 176.094 0.038 0.000 1.047 23 V CA 1.885 64.218 62.300 0.055 0.000 1.015 23 V CB -0.620 31.242 31.823 0.065 0.000 0.642 23 V HN 0.389 nan 8.190 nan 0.000 0.446 24 L N 0.163 121.439 121.223 0.088 0.000 2.131 24 L HA -0.097 4.241 4.340 -0.003 0.000 0.210 24 L C 2.502 179.450 176.870 0.130 0.000 1.092 24 L CA 2.064 56.987 54.840 0.138 0.000 0.759 24 L CB -1.065 41.116 42.059 0.203 0.000 0.903 24 L HN 0.297 nan 8.230 nan 0.000 0.435 25 A N -1.299 121.579 122.820 0.096 0.000 1.873 25 A HA -0.174 4.144 4.320 -0.003 0.000 0.215 25 A C 2.348 179.955 177.584 0.037 0.000 1.186 25 A CA 2.138 54.222 52.037 0.078 0.000 0.616 25 A CB -1.008 18.032 19.000 0.066 0.000 0.823 25 A HN 0.410 nan 8.150 nan 0.000 0.442 26 T N 0.768 115.332 114.554 0.017 0.000 2.652 26 T HA -0.102 4.246 4.350 -0.003 0.000 0.267 26 T C 2.197 176.869 174.700 -0.047 0.000 1.039 26 T CA 1.812 63.910 62.100 -0.003 0.000 1.153 26 T CB -0.627 68.244 68.868 0.006 0.000 0.863 26 T HN 0.609 nan 8.240 nan 0.000 0.428 27 A N 1.429 124.174 122.820 -0.124 0.000 1.986 27 A HA 0.083 4.401 4.320 -0.003 0.000 0.220 27 A C 2.605 179.996 177.584 -0.322 0.000 1.171 27 A CA 1.889 53.758 52.037 -0.280 0.000 0.640 27 A CB -1.012 17.633 19.000 -0.591 0.000 0.811 27 A HN 0.549 nan 8.150 nan 0.000 0.451 28 A N -0.317 122.422 122.820 -0.135 0.000 1.929 28 A HA -0.084 4.234 4.320 -0.003 0.000 0.216 28 A C 2.094 179.665 177.584 -0.023 0.000 1.176 28 A CA 1.571 53.642 52.037 0.057 0.000 0.628 28 A CB -0.317 18.805 19.000 0.204 0.000 0.816 28 A HN 0.546 nan 8.150 nan 0.000 0.444 29 K N -0.284 120.102 120.400 -0.022 0.000 2.057 29 K HA 0.035 4.352 4.320 -0.003 0.000 0.206 29 K C 1.759 178.337 176.600 -0.038 0.000 1.050 29 K CA 1.206 57.480 56.287 -0.022 0.000 0.935 29 K CB -0.337 32.161 32.500 -0.003 0.000 0.715 29 K HN 0.421 nan 8.250 nan 0.000 0.439 30 L N 1.155 122.357 121.223 -0.033 0.000 2.201 30 L HA -0.142 4.196 4.340 -0.003 0.000 0.212 30 L C 2.584 179.418 176.870 -0.060 0.000 1.105 30 L CA 1.024 55.870 54.840 0.011 0.000 0.775 30 L CB -0.250 41.859 42.059 0.083 0.000 0.913 30 L HN 0.183 nan 8.230 nan 0.000 0.440 31 K N 0.410 120.628 120.400 -0.303 0.000 2.001 31 K HA -0.158 4.160 4.320 -0.003 0.000 0.208 31 K C 2.176 178.561 176.600 -0.359 0.000 1.048 31 K CA 1.318 57.123 56.287 -0.803 0.000 0.932 31 K CB -0.061 31.875 32.500 -0.939 0.000 0.715 31 K HN 0.233 nan 8.250 nan 0.000 0.437 32 A N 1.198 123.905 122.820 -0.188 0.000 1.873 32 A HA -0.077 4.241 4.320 -0.003 0.000 0.215 32 A C 0.432 177.983 177.584 -0.056 0.000 1.186 32 A CA 1.273 53.252 52.037 -0.097 0.000 0.616 32 A CB -0.124 18.843 19.000 -0.054 0.000 0.823 32 A HN 0.379 nan 8.150 nan 0.000 0.442 33 N N 0.411 119.089 118.700 -0.036 0.000 2.664 33 N HA 0.293 5.031 4.740 -0.003 0.000 0.257 33 N C -3.205 172.308 175.510 0.005 0.000 1.108 33 N CA -1.126 51.918 53.050 -0.010 0.000 0.822 33 N CB 1.387 39.871 38.487 -0.005 0.000 1.199 33 N HN 0.247 nan 8.380 nan 0.000 0.529 34 P HA 0.059 nan 4.420 nan 0.000 0.269 34 P C -0.705 176.617 177.300 0.037 0.000 1.209 34 P CA 0.020 63.148 63.100 0.047 0.000 0.776 34 P CB 1.166 32.904 31.700 0.064 0.000 0.876 35 Q N 2.575 122.401 119.800 0.042 0.000 2.932 35 Q HA 0.257 4.595 4.340 -0.003 0.000 0.248 35 Q C -1.931 174.087 176.000 0.030 0.000 0.982 35 Q CA -1.372 54.449 55.803 0.030 0.000 0.730 35 Q CB 1.325 30.077 28.738 0.024 0.000 1.249 35 Q HN 0.312 nan 8.270 nan 0.000 0.476 36 P HA -0.101 nan 4.420 nan 0.000 0.234 36 P C -0.208 177.100 177.300 0.013 0.000 1.167 36 P CA 0.960 64.077 63.100 0.027 0.000 0.763 36 P CB 0.353 32.070 31.700 0.027 0.000 0.835 37 E N -1.687 118.513 120.200 0.001 0.000 2.887 37 E HA 0.103 4.451 4.350 -0.003 0.000 0.206 37 E C 0.900 177.481 176.600 -0.030 0.000 0.983 37 E CA -0.215 56.171 56.400 -0.023 0.000 1.141 37 E CB -0.046 29.638 29.700 -0.026 0.000 1.061 37 E HN -0.001 nan 8.360 nan 0.000 0.468 38 L N 0.233 121.451 121.223 -0.008 0.000 2.056 38 L HA -0.028 4.310 4.340 -0.003 0.000 0.207 38 L C 1.074 177.940 176.870 -0.007 0.000 1.078 38 L CA 1.866 56.705 54.840 -0.001 0.000 0.749 38 L CB 0.181 42.250 42.059 0.016 0.000 0.901 38 L HN 0.208 nan 8.230 nan 0.000 0.433 39 L N 0.043 121.260 121.223 -0.011 0.000 3.062 39 L HA 0.193 4.531 4.340 -0.003 0.000 0.255 39 L C 0.279 177.118 176.870 -0.052 0.000 1.274 39 L CA -0.360 54.475 54.840 -0.008 0.000 1.047 39 L CB -0.115 41.953 42.059 0.014 0.000 1.402 39 L HN 0.077 nan 8.230 nan 0.000 0.550 40 K N 0.528 120.851 120.400 -0.128 0.000 2.472 40 K HA -0.035 4.283 4.320 -0.003 0.000 0.280 40 K C 0.324 176.670 176.600 -0.422 0.000 1.028 40 K CA 0.671 56.778 56.287 -0.300 0.000 1.045 40 K CB 0.006 32.268 32.500 -0.397 0.000 0.902 40 K HN 0.334 nan 8.250 nan 0.000 0.478 41 H N -0.232 118.861 119.070 0.037 0.000 3.433 41 H HA -0.157 4.397 4.556 -0.003 0.000 0.197 41 H C -0.665 174.685 175.328 0.035 0.000 1.059 41 H CA 0.676 56.745 56.048 0.034 0.000 1.185 41 H CB -0.920 28.861 29.762 0.031 0.000 1.106 41 H HN 0.424 nan 8.280 nan 0.000 0.329 42 K N 1.175 121.623 120.400 0.080 0.000 2.143 42 K HA 0.547 4.865 4.320 -0.003 0.000 0.272 42 K C -0.492 176.143 176.600 0.058 0.000 1.001 42 K CA -0.430 55.899 56.287 0.070 0.000 0.915 42 K CB 1.695 34.224 32.500 0.048 0.000 1.047 42 K HN 0.027 nan 8.250 nan 0.000 0.458 43 V N 5.051 124.998 119.914 0.055 0.000 2.409 43 V HA 0.412 4.530 4.120 -0.003 0.000 0.291 43 V C -0.431 175.681 176.094 0.031 0.000 1.020 43 V CA -0.830 61.496 62.300 0.044 0.000 0.848 43 V CB 1.151 33.006 31.823 0.054 0.000 0.990 43 V HN 0.572 nan 8.190 nan 0.000 0.430 44 I N 3.737 124.311 120.570 0.005 0.000 2.498 44 I HA 0.707 4.875 4.170 -0.003 0.000 0.301 44 I C 0.559 176.661 176.117 -0.026 0.000 0.984 44 I CA -0.116 61.177 61.300 -0.013 0.000 1.204 44 I CB 1.784 39.766 38.000 -0.030 0.000 1.362 44 I HN 0.662 nan 8.210 nan 0.000 0.471 45 A N 3.380 126.176 122.820 -0.040 0.000 2.276 45 A HA 0.598 4.916 4.320 -0.003 0.000 0.316 45 A C -0.090 177.400 177.584 -0.158 0.000 1.229 45 A CA -0.355 51.641 52.037 -0.068 0.000 0.851 45 A CB 0.803 19.779 19.000 -0.041 0.000 1.165 45 A HN 0.575 nan 8.150 nan 0.000 0.513 46 S N 2.087 117.673 115.700 -0.190 0.000 2.665 46 S HA 0.276 4.744 4.470 -0.003 0.000 0.230 46 S C -0.467 173.891 174.600 -0.403 0.000 1.326 46 S CA -0.481 57.611 58.200 -0.181 0.000 1.055 46 S CB -0.843 62.328 63.200 -0.049 0.000 1.178 46 S HN 0.702 nan 8.310 nan 0.000 0.489 47 C N 5.448 124.349 119.300 -0.665 0.000 2.262 47 C HA 0.362 4.820 4.460 -0.003 0.000 0.413 47 C C 0.054 174.387 174.990 -1.095 0.000 1.019 47 C CA -0.740 57.510 59.018 -1.280 0.000 1.320 47 C CB -2.430 24.741 27.740 -0.949 0.000 1.657 47 C HN 0.746 nan 8.230 nan 0.000 0.510 48 F N 2.474 121.941 119.950 -0.804 0.000 2.451 48 F HA 0.294 4.819 4.527 -0.004 0.000 0.356 48 F C 1.005 176.723 175.800 -0.136 0.000 1.178 48 F CA -0.853 56.953 58.000 -0.324 0.000 1.210 48 F CB -0.171 38.714 39.000 -0.192 0.000 1.504 48 F HN 0.510 nan 8.300 nan 0.000 0.598 49 F N 0.106 120.071 119.950 0.025 0.000 2.408 49 F HA -0.101 4.424 4.527 -0.004 0.000 0.300 49 F C 1.315 177.124 175.800 0.015 0.000 1.090 49 F CA 0.675 58.735 58.000 0.100 0.000 1.427 49 F CB -0.169 38.812 39.000 -0.032 0.000 1.070 49 F HN 0.285 nan 8.300 nan 0.000 0.549 50 E N 0.553 120.864 120.200 0.184 0.000 2.210 50 E HA 0.603 4.951 4.350 -0.003 0.000 0.266 50 E C -1.053 175.676 176.600 0.214 0.000 0.883 50 E CA -0.911 55.572 56.400 0.137 0.000 0.761 50 E CB 1.646 31.394 29.700 0.081 0.000 1.156 50 E HN -0.000 nan 8.360 nan 0.000 0.412 51 A N 2.828 125.744 122.820 0.161 0.000 2.331 51 A HA 0.531 4.849 4.320 -0.003 0.000 0.283 51 A C -0.702 176.959 177.584 0.128 0.000 1.142 51 A CA -0.402 51.725 52.037 0.150 0.000 0.812 51 A CB 0.827 19.877 19.000 0.082 0.000 1.074 51 A HN 0.481 nan 8.150 nan 0.000 0.497 52 S N 1.823 117.578 115.700 0.092 0.000 2.673 52 S HA 0.215 4.683 4.470 -0.003 0.000 0.256 52 S C 0.813 175.361 174.600 -0.086 0.000 1.141 52 S CA -0.410 57.816 58.200 0.045 0.000 1.109 52 S CB 1.282 64.558 63.200 0.127 0.000 1.101 52 S HN 0.741 nan 8.310 nan 0.000 0.471 53 T N 2.809 117.328 114.554 -0.059 0.000 2.652 53 T HA -0.150 4.197 4.350 -0.003 0.000 0.267 53 T C 2.022 176.675 174.700 -0.078 0.000 1.039 53 T CA 1.441 63.489 62.100 -0.088 0.000 1.153 53 T CB -0.119 68.723 68.868 -0.043 0.000 0.863 53 T HN 0.456 nan 8.240 nan 0.000 0.428 54 R N 0.192 120.681 120.500 -0.018 0.000 2.105 54 R HA -0.075 4.263 4.340 -0.003 0.000 0.239 54 R C 2.656 178.969 176.300 0.022 0.000 1.135 54 R CA 1.637 57.743 56.100 0.010 0.000 0.967 54 R CB -0.423 29.908 30.300 0.050 0.000 0.861 54 R HN 0.308 nan 8.270 nan 0.000 0.442 55 T N -0.222 114.362 114.554 0.050 0.000 2.937 55 T HA -0.031 4.317 4.350 -0.003 0.000 0.260 55 T C 1.682 176.421 174.700 0.066 0.000 1.051 55 T CA 0.668 62.867 62.100 0.165 0.000 1.141 55 T CB 0.018 69.097 68.868 0.351 0.000 0.879 55 T HN 0.238 nan 8.240 nan 0.000 0.459 56 R N 0.791 121.077 120.500 -0.356 0.000 2.057 56 R HA 0.076 4.414 4.340 -0.003 0.000 0.229 56 R C 2.289 178.468 176.300 -0.202 0.000 1.136 56 R CA 0.964 56.652 56.100 -0.688 0.000 0.952 56 R CB -0.350 29.323 30.300 -1.046 0.000 0.848 56 R HN 0.306 nan 8.270 nan 0.000 0.430 57 L N 0.417 121.561 121.223 -0.132 0.000 2.127 57 L HA -0.167 4.171 4.340 -0.003 0.000 0.211 57 L C 2.576 179.445 176.870 -0.003 0.000 1.089 57 L CA 1.458 56.269 54.840 -0.047 0.000 0.757 57 L CB -0.669 41.365 42.059 -0.042 0.000 0.899 57 L HN 0.338 nan 8.230 nan 0.000 0.434 58 S N -0.303 115.401 115.700 0.006 0.000 2.387 58 S HA -0.108 4.360 4.470 -0.003 0.000 0.226 58 S C 1.910 176.500 174.600 -0.016 0.000 1.026 58 S CA 0.798 58.977 58.200 -0.034 0.000 0.972 58 S CB -0.143 63.022 63.200 -0.058 0.000 0.814 58 S HN 0.266 nan 8.310 nan 0.000 0.477 59 F N 1.996 121.934 119.950 -0.021 0.000 2.128 59 F HA 0.109 4.634 4.527 -0.003 0.000 0.295 59 F C 2.545 178.319 175.800 -0.043 0.000 1.100 59 F CA 1.507 59.507 58.000 -0.000 0.000 1.260 59 F CB -0.433 38.613 39.000 0.076 0.000 1.009 59 F HN 0.290 nan 8.300 nan 0.000 0.476 60 E N -0.919 119.373 120.200 0.154 0.000 2.106 60 E HA -0.162 4.186 4.350 -0.003 0.000 0.192 60 E C 2.081 178.681 176.600 -0.001 0.000 0.984 60 E CA 1.705 58.106 56.400 0.002 0.000 0.806 60 E CB -0.353 29.343 29.700 -0.006 0.000 0.750 60 E HN 0.313 nan 8.360 nan 0.000 0.458 61 T N 0.690 115.278 114.554 0.056 0.000 2.746 61 T HA -0.124 4.224 4.350 -0.003 0.000 0.267 61 T C 2.131 176.841 174.700 0.018 0.000 1.039 61 T CA 1.237 63.375 62.100 0.063 0.000 1.142 61 T CB -0.165 68.710 68.868 0.011 0.000 0.866 61 T HN 0.045 nan 8.240 nan 0.000 0.444 62 S N 1.224 116.913 115.700 -0.019 0.000 2.370 62 S HA -0.095 4.373 4.470 -0.003 0.000 0.226 62 S C 2.089 176.691 174.600 0.003 0.000 1.033 62 S CA 1.308 59.489 58.200 -0.032 0.000 1.011 62 S CB -0.386 62.793 63.200 -0.035 0.000 0.852 62 S HN 0.425 nan 8.310 nan 0.000 0.457 63 M N 0.359 119.954 119.600 -0.009 0.000 2.067 63 M HA -0.122 4.356 4.480 -0.003 0.000 0.260 63 M C 2.128 178.390 176.300 -0.064 0.000 1.069 63 M CA 1.406 56.668 55.300 -0.064 0.000 1.117 63 M CB -0.515 31.985 32.600 -0.166 0.000 1.334 63 M HN 0.313 nan 8.290 nan 0.000 0.407 64 H N -0.110 118.974 119.070 0.024 0.000 2.423 64 H HA 0.037 4.591 4.556 -0.004 0.000 0.297 64 H C 1.946 177.279 175.328 0.008 0.000 1.075 64 H CA 1.072 57.127 56.048 0.013 0.000 1.342 64 H CB -0.224 29.542 29.762 0.007 0.000 1.395 64 H HN 0.326 nan 8.280 nan 0.000 0.530 65 R N 0.601 121.165 120.500 0.107 0.000 2.316 65 R HA 0.024 4.362 4.340 -0.003 0.000 0.202 65 R C 1.178 177.513 176.300 0.058 0.000 1.029 65 R CA 0.345 56.486 56.100 0.068 0.000 1.018 65 R CB 0.123 30.449 30.300 0.042 0.000 0.888 65 R HN 0.288 nan 8.270 nan 0.000 0.471 66 L N -0.571 120.683 121.223 0.051 0.000 2.769 66 L HA 0.264 4.602 4.340 -0.003 0.000 0.240 66 L C 0.879 177.767 176.870 0.030 0.000 1.163 66 L CA 0.025 54.887 54.840 0.038 0.000 0.962 66 L CB 0.674 42.752 42.059 0.032 0.000 1.258 66 L HN 0.262 nan 8.230 nan 0.000 0.513 67 G N 0.574 109.403 108.800 0.050 0.000 2.143 67 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.248 67 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.248 67 G C 0.353 175.279 174.900 0.043 0.000 0.991 67 G CA 0.171 45.298 45.100 0.045 0.000 0.689 67 G HN 0.496 nan 8.290 nan 0.000 0.522 68 A N -0.374 122.471 122.820 0.042 0.000 2.271 68 A HA 0.854 5.171 4.320 -0.003 0.000 0.288 68 A C 0.830 178.443 177.584 0.049 0.000 1.094 68 A CA 0.691 52.742 52.037 0.023 0.000 0.828 68 A CB 0.828 19.823 19.000 -0.007 0.000 1.091 68 A HN 0.908 nan 8.150 nan 0.000 0.493 69 S N -1.203 114.526 115.700 0.049 0.000 2.672 69 S HA 0.608 5.076 4.470 -0.003 0.000 0.276 69 S C -0.508 174.096 174.600 0.006 0.000 1.207 69 S CA -0.404 57.839 58.200 0.071 0.000 1.002 69 S CB 1.199 64.446 63.200 0.078 0.000 0.998 69 S HN 0.652 nan 8.310 nan 0.000 0.542 70 V N 2.115 122.046 119.914 0.028 0.000 2.733 70 V HA 0.599 4.717 4.120 -0.003 0.000 0.306 70 V C -0.691 175.415 176.094 0.020 0.000 1.084 70 V CA -0.742 61.544 62.300 -0.023 0.000 0.905 70 V CB 1.676 33.443 31.823 -0.093 0.000 1.010 70 V HN 0.748 nan 8.190 nan 0.000 0.424 71 V N 1.228 121.148 119.914 0.010 0.000 2.914 71 V HA 1.159 5.276 4.120 -0.003 0.000 0.314 71 V C 0.122 176.220 176.094 0.006 0.000 1.084 71 V CA 0.177 62.495 62.300 0.031 0.000 0.963 71 V CB 1.404 33.259 31.823 0.053 0.000 1.025 71 V HN 1.405 nan 8.190 nan 0.000 0.432 72 G N 1.736 110.550 108.800 0.024 0.000 2.360 72 G HA2 0.706 4.664 3.960 -0.003 0.000 0.276 72 G HA3 0.706 4.664 3.960 -0.003 0.000 0.276 72 G C -1.475 173.435 174.900 0.017 0.000 1.256 72 G CA 0.109 45.152 45.100 -0.095 0.000 0.890 72 G HN 2.128 nan 8.290 nan 0.000 0.486 73 F N -2.049 117.883 119.950 -0.031 0.000 2.807 73 F HA 0.880 5.405 4.527 -0.003 0.000 0.316 73 F C -0.690 175.109 175.800 -0.001 0.000 1.162 73 F CA -0.765 57.216 58.000 -0.032 0.000 0.910 73 F CB 1.321 40.283 39.000 -0.063 0.000 1.314 73 F HN 0.955 nan 8.300 nan 0.000 0.454 74 S N -0.048 115.794 115.700 0.237 0.000 2.569 74 S HA 0.586 5.054 4.470 -0.003 0.000 0.280 74 S C -2.272 172.471 174.600 0.238 0.000 1.111 74 S CA -0.369 57.958 58.200 0.212 0.000 0.887 74 S CB 1.738 65.002 63.200 0.107 0.000 1.095 74 S HN 0.931 nan 8.310 nan 0.000 0.476 75 D N 2.081 122.609 120.400 0.213 0.000 2.363 75 D HA 0.429 5.067 4.640 -0.003 0.000 0.258 75 D C -0.943 175.420 176.300 0.105 0.000 1.259 75 D CA -0.083 54.009 54.000 0.154 0.000 0.921 75 D CB 1.034 41.946 40.800 0.186 0.000 1.201 75 D HN 0.284 nan 8.370 nan 0.000 0.524 76 S N 0.900 116.645 115.700 0.076 0.000 2.585 76 S HA 0.587 5.055 4.470 -0.003 0.000 0.277 76 S C 0.481 175.103 174.600 0.038 0.000 1.241 76 S CA -0.234 57.997 58.200 0.052 0.000 1.041 76 S CB 1.379 64.604 63.200 0.042 0.000 0.987 76 S HN 0.664 nan 8.310 nan 0.000 0.512 77 A N 3.353 126.189 122.820 0.026 0.000 2.045 77 A HA -0.203 4.115 4.320 -0.003 0.000 0.260 77 A C 0.673 178.264 177.584 0.012 0.000 1.279 77 A CA 1.159 53.205 52.037 0.015 0.000 0.788 77 A CB -1.495 17.512 19.000 0.011 0.000 1.079 77 A HN 0.786 nan 8.150 nan 0.000 0.339 78 N N -1.667 117.040 118.700 0.011 0.000 3.635 78 N HA 0.215 4.953 4.740 -0.003 0.000 0.347 78 N C -0.591 174.910 175.510 -0.015 0.000 1.596 78 N CA -0.212 52.840 53.050 0.003 0.000 0.778 78 N CB 0.405 38.900 38.487 0.013 0.000 2.436 78 N HN 0.204 nan 8.380 nan 0.000 0.569 79 T N 1.790 116.326 114.554 -0.031 0.000 2.216 79 T HA -0.122 4.226 4.350 -0.003 0.000 0.176 79 T C 1.327 175.943 174.700 -0.141 0.000 1.068 79 T CA 0.815 62.868 62.100 -0.078 0.000 1.433 79 T CB -0.542 68.285 68.868 -0.069 0.000 0.984 79 T HN 0.580 nan 8.240 nan 0.000 0.431 80 S N 2.002 117.635 115.700 -0.112 0.000 2.475 80 S HA -0.170 4.298 4.470 -0.003 0.000 0.263 80 S C 0.932 175.468 174.600 -0.107 0.000 1.079 80 S CA 0.812 58.953 58.200 -0.099 0.000 1.029 80 S CB -0.429 62.725 63.200 -0.075 0.000 0.811 80 S HN 0.601 nan 8.310 nan 0.000 0.489 81 L N 1.587 122.703 121.223 -0.178 0.000 2.326 81 L HA 0.517 4.855 4.340 -0.003 0.000 0.278 81 L C 1.661 178.566 176.870 0.057 0.000 1.092 81 L CA 1.483 56.279 54.840 -0.073 0.000 0.810 81 L CB 0.280 42.269 42.059 -0.116 0.000 1.153 81 L HN 0.505 nan 8.230 nan 0.000 0.439 82 G N 3.423 112.239 108.800 0.027 0.000 4.677 82 G HA2 -0.417 3.541 3.960 -0.003 0.000 0.215 82 G HA3 -0.417 3.541 3.960 -0.003 0.000 0.215 82 G C 0.953 175.838 174.900 -0.026 0.000 1.506 82 G CA 1.192 46.285 45.100 -0.012 0.000 1.016 82 G HN 0.834 nan 8.290 nan 0.000 0.653 83 K N -0.795 119.592 120.400 -0.021 0.000 10.031 83 K HA -0.404 3.914 4.320 -0.003 0.000 0.514 83 K C 0.387 176.972 176.600 -0.026 0.000 0.374 83 K CA 3.470 59.742 56.287 -0.025 0.000 1.951 83 K CB -1.324 31.159 32.500 -0.029 0.000 0.736 83 K HN 1.903 nan 8.250 nan 0.000 1.121 84 K N -1.231 119.150 120.400 -0.031 0.000 1.255 84 K HA 0.059 4.377 4.320 -0.003 0.000 1.058 84 K C -0.047 176.534 176.600 -0.032 0.000 0.615 84 K CA 0.659 56.926 56.287 -0.033 0.000 0.786 84 K CB -1.076 31.408 32.500 -0.027 0.000 3.529 84 K HN 1.067 nan 8.250 nan 0.000 0.099 85 G N 2.795 111.572 108.800 -0.038 0.000 2.796 85 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.198 85 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.198 85 G C -0.575 174.298 174.900 -0.046 0.000 1.062 85 G CA 0.147 45.225 45.100 -0.037 0.000 0.752 85 G HN 0.598 nan 8.290 nan 0.000 0.487 86 E N 3.014 123.185 120.200 -0.047 0.000 2.152 86 E HA 0.556 4.904 4.350 -0.003 0.000 0.285 86 E C 0.822 177.375 176.600 -0.077 0.000 1.043 86 E CA 0.319 56.686 56.400 -0.056 0.000 0.839 86 E CB 0.352 30.026 29.700 -0.042 0.000 1.069 86 E HN 0.526 nan 8.360 nan 0.000 0.399 87 T N 2.478 116.968 114.554 -0.107 0.000 2.860 87 T HA 0.046 4.394 4.350 -0.003 0.000 0.299 87 T C 1.219 175.812 174.700 -0.179 0.000 1.045 87 T CA -0.651 61.359 62.100 -0.150 0.000 1.071 87 T CB 0.719 69.470 68.868 -0.195 0.000 0.985 87 T HN 0.509 nan 8.240 nan 0.000 0.537 88 L N 1.780 122.877 121.223 -0.211 0.000 2.079 88 L HA 0.031 4.369 4.340 -0.003 0.000 0.210 88 L C 2.650 179.350 176.870 -0.283 0.000 1.081 88 L CA 2.259 56.956 54.840 -0.237 0.000 0.752 88 L CB -1.532 40.349 42.059 -0.298 0.000 0.896 88 L HN 0.922 nan 8.230 nan 0.000 0.433 89 A N -1.147 121.386 122.820 -0.479 0.000 1.972 89 A HA -0.203 4.115 4.320 -0.003 0.000 0.219 89 A C 1.916 179.157 177.584 -0.572 0.000 1.169 89 A CA 1.907 53.389 52.037 -0.924 0.000 0.635 89 A CB -0.647 17.377 19.000 -1.627 0.000 0.810 89 A HN 0.534 nan 8.150 nan 0.000 0.446 90 D N -1.407 118.795 120.400 -0.329 0.000 2.305 90 D HA 0.009 4.647 4.640 -0.003 0.000 0.206 90 D C 1.879 178.111 176.300 -0.113 0.000 0.974 90 D CA 1.267 55.156 54.000 -0.184 0.000 0.871 90 D CB -0.180 40.540 40.800 -0.133 0.000 0.947 90 D HN 0.370 nan 8.370 nan 0.000 0.516 91 T N 1.197 115.698 114.554 -0.088 0.000 2.701 91 T HA -0.062 4.286 4.350 -0.003 0.000 0.263 91 T C 1.951 176.648 174.700 -0.004 0.000 1.040 91 T CA 0.425 62.523 62.100 -0.004 0.000 1.147 91 T CB 0.154 69.080 68.868 0.097 0.000 0.865 91 T HN 0.046 nan 8.240 nan 0.000 0.426 92 I N 1.895 122.462 120.570 -0.004 0.000 2.113 92 I HA -0.106 4.062 4.170 -0.003 0.000 0.238 92 I C 2.672 178.788 176.117 -0.002 0.000 1.070 92 I CA 1.244 62.560 61.300 0.027 0.000 1.332 92 I CB -1.634 36.404 38.000 0.062 0.000 1.044 92 I HN 0.179 nan 8.210 nan 0.000 0.402 93 S N 0.743 116.445 115.700 0.004 0.000 2.392 93 S HA -0.161 4.307 4.470 -0.003 0.000 0.232 93 S C 2.195 176.755 174.600 -0.067 0.000 1.041 93 S CA 1.424 59.634 58.200 0.016 0.000 1.026 93 S CB -0.509 62.709 63.200 0.031 0.000 0.845 93 S HN 0.276 nan 8.310 nan 0.000 0.465 94 V N 1.506 121.341 119.914 -0.132 0.000 2.273 94 V HA -0.033 4.085 4.120 -0.003 0.000 0.242 94 V C 2.063 177.833 176.094 -0.539 0.000 1.035 94 V CA 1.322 63.465 62.300 -0.262 0.000 1.013 94 V CB -0.512 31.176 31.823 -0.224 0.000 0.652 94 V HN 0.415 nan 8.190 nan 0.000 0.452 95 I N 1.329 121.633 120.570 -0.444 0.000 2.423 95 I HA -0.208 3.960 4.170 -0.003 0.000 0.254 95 I C 2.223 178.190 176.117 -0.250 0.000 1.151 95 I CA 1.720 62.745 61.300 -0.459 0.000 1.421 95 I CB -0.254 37.689 38.000 -0.096 0.000 1.079 95 I HN 0.442 nan 8.210 nan 0.000 0.431 96 S N -1.020 114.605 115.700 -0.126 0.000 2.607 96 S HA -0.055 4.413 4.470 -0.003 0.000 0.224 96 S C 1.637 176.227 174.600 -0.017 0.000 0.969 96 S CA 0.770 58.951 58.200 -0.032 0.000 0.927 96 S CB -0.776 62.432 63.200 0.013 0.000 0.772 96 S HN 0.574 nan 8.310 nan 0.000 0.533 97 T N -2.460 112.055 114.554 -0.065 0.000 3.044 97 T HA 0.202 4.550 4.350 -0.003 0.000 0.250 97 T C 1.073 175.890 174.700 0.195 0.000 1.081 97 T CA -0.092 62.035 62.100 0.045 0.000 1.040 97 T CB -0.380 68.515 68.868 0.044 0.000 0.962 97 T HN 0.394 nan 8.240 nan 0.000 0.506 98 Y N 1.989 122.311 120.300 0.037 0.000 2.500 98 Y HA 0.468 5.016 4.550 -0.003 0.000 0.284 98 Y C 1.355 177.274 175.900 0.032 0.000 1.118 98 Y CA -1.206 56.914 58.100 0.034 0.000 1.241 98 Y CB -0.403 38.079 38.460 0.037 0.000 1.171 98 Y HN 0.279 nan 8.280 nan 0.000 0.540 99 V N -2.640 117.388 119.914 0.190 0.000 3.166 99 V HA 0.512 4.630 4.120 -0.003 0.000 0.317 99 V C 0.213 176.351 176.094 0.075 0.000 1.136 99 V CA -0.782 61.589 62.300 0.118 0.000 1.035 99 V CB 2.133 34.015 31.823 0.099 0.000 1.110 99 V HN -0.055 nan 8.190 nan 0.000 0.450 100 D N 0.580 121.013 120.400 0.055 0.000 2.392 100 D HA 0.521 5.159 4.640 -0.003 0.000 0.206 100 D C 0.534 176.845 176.300 0.019 0.000 1.046 100 D CA 1.368 55.391 54.000 0.038 0.000 0.865 100 D CB 1.359 42.184 40.800 0.042 0.000 0.969 100 D HN 0.971 nan 8.370 nan 0.000 0.509 101 A N 0.310 123.141 122.820 0.017 0.000 2.608 101 A HA 0.646 4.964 4.320 -0.003 0.000 0.292 101 A C -1.650 175.930 177.584 -0.008 0.000 1.066 101 A CA -0.609 51.430 52.037 0.003 0.000 0.676 101 A CB 1.222 20.221 19.000 -0.000 0.000 1.277 101 A HN 0.006 nan 8.150 nan 0.000 0.413 102 I N 1.531 122.091 120.570 -0.016 0.000 2.439 102 I HA 0.382 4.550 4.170 -0.003 0.000 0.285 102 I C -0.877 175.178 176.117 -0.103 0.000 1.021 102 I CA -0.896 60.374 61.300 -0.051 0.000 1.091 102 I CB 1.911 39.904 38.000 -0.012 0.000 1.242 102 I HN 0.336 nan 8.210 nan 0.000 0.439 103 V N 7.609 127.398 119.914 -0.209 0.000 2.407 103 V HA 0.502 4.620 4.120 -0.003 0.000 0.278 103 V C 0.126 175.969 176.094 -0.418 0.000 1.037 103 V CA -0.331 61.748 62.300 -0.368 0.000 0.900 103 V CB 1.425 32.856 31.823 -0.653 0.000 0.983 103 V HN 0.740 nan 8.190 nan 0.000 0.459 104 M N 4.607 123.982 119.600 -0.374 0.000 2.501 104 M HA 0.757 5.235 4.480 -0.003 0.000 0.293 104 M C -0.979 175.069 176.300 -0.421 0.000 1.192 104 M CA -0.839 54.222 55.300 -0.400 0.000 0.886 104 M CB 2.710 35.269 32.600 -0.068 0.000 1.710 104 M HN 0.465 nan 8.290 nan 0.000 0.457 105 R N 1.348 121.546 120.500 -0.503 0.000 2.575 105 R HA 0.600 4.938 4.340 -0.003 0.000 0.293 105 R C -2.152 174.165 176.300 0.029 0.000 0.983 105 R CA -0.461 55.468 56.100 -0.287 0.000 0.887 105 R CB 1.865 31.909 30.300 -0.426 0.000 1.184 105 R HN 1.042 nan 8.270 nan 0.000 0.445 106 H N 4.135 123.198 119.070 -0.012 0.000 2.894 106 H HA 0.332 4.886 4.556 -0.004 0.000 0.367 106 H C -1.928 173.394 175.328 -0.010 0.000 1.144 106 H CA -1.755 54.306 56.048 0.021 0.000 1.180 106 H CB 2.638 32.359 29.762 -0.068 0.000 1.758 106 H HN 0.369 nan 8.280 nan 0.000 0.541 107 P HA -0.103 nan 4.420 nan 0.000 0.226 107 P C -0.400 176.975 177.300 0.125 0.000 1.153 107 P CA 0.902 64.016 63.100 0.023 0.000 0.777 107 P CB 0.654 32.322 31.700 -0.053 0.000 0.794 108 Q N 0.033 120.023 119.800 0.318 0.000 2.266 108 Q HA 0.312 4.650 4.340 -0.003 0.000 0.261 108 Q C -0.438 175.596 176.000 0.058 0.000 0.985 108 Q CA -0.809 55.075 55.803 0.135 0.000 0.873 108 Q CB 1.402 30.206 28.738 0.110 0.000 1.306 108 Q HN -0.029 nan 8.270 nan 0.000 0.447 109 E N -0.130 120.081 120.200 0.018 0.000 2.366 109 E HA 0.322 4.670 4.350 -0.003 0.000 0.266 109 E C 0.666 177.243 176.600 -0.039 0.000 1.051 109 E CA 0.973 57.374 56.400 0.001 0.000 0.884 109 E CB 0.646 30.353 29.700 0.012 0.000 1.006 109 E HN 0.817 nan 8.360 nan 0.000 0.417 110 G N 1.669 110.443 108.800 -0.044 0.000 2.184 110 G HA2 -0.380 3.578 3.960 -0.003 0.000 0.264 110 G HA3 -0.380 3.578 3.960 -0.003 0.000 0.264 110 G C 1.142 175.971 174.900 -0.117 0.000 0.975 110 G CA 0.680 45.741 45.100 -0.065 0.000 0.642 110 G HN 0.664 nan 8.290 nan 0.000 0.536 111 A N 0.225 122.928 122.820 -0.195 0.000 1.940 111 A HA 0.335 4.653 4.320 -0.003 0.000 0.219 111 A C 2.821 180.276 177.584 -0.215 0.000 1.176 111 A CA 2.753 54.576 52.037 -0.357 0.000 0.631 111 A CB -0.798 17.750 19.000 -0.753 0.000 0.814 111 A HN 1.805 nan 8.150 nan 0.000 0.446 112 A N -0.342 122.403 122.820 -0.125 0.000 1.898 112 A HA -0.103 4.215 4.320 -0.003 0.000 0.216 112 A C 2.210 179.746 177.584 -0.080 0.000 1.181 112 A CA 1.724 53.717 52.037 -0.073 0.000 0.620 112 A CB -0.436 18.544 19.000 -0.033 0.000 0.819 112 A HN 0.543 nan 8.150 nan 0.000 0.442 113 R N -0.621 119.833 120.500 -0.078 0.000 2.081 113 R HA -0.072 4.266 4.340 -0.003 0.000 0.235 113 R C 2.008 178.257 176.300 -0.084 0.000 1.131 113 R CA 1.503 57.550 56.100 -0.088 0.000 0.960 113 R CB -0.500 29.761 30.300 -0.065 0.000 0.856 113 R HN 0.447 nan 8.270 nan 0.000 0.436 114 L N 0.441 121.631 121.223 -0.054 0.000 2.012 114 L HA -0.166 4.172 4.340 -0.003 0.000 0.210 114 L C 2.336 179.271 176.870 0.109 0.000 1.073 114 L CA 2.114 56.972 54.840 0.030 0.000 0.748 114 L CB -0.561 41.499 42.059 0.002 0.000 0.891 114 L HN 0.328 nan 8.230 nan 0.000 0.431 115 A N -1.442 121.395 122.820 0.029 0.000 1.892 115 A HA -0.308 4.010 4.320 -0.003 0.000 0.218 115 A C 2.295 179.886 177.584 0.012 0.000 1.188 115 A CA 2.591 54.664 52.037 0.061 0.000 0.631 115 A CB -1.431 17.568 19.000 -0.002 0.000 0.822 115 A HN 0.509 nan 8.150 nan 0.000 0.447 116 T N 0.141 114.597 114.554 -0.162 0.000 2.792 116 T HA -0.181 4.167 4.350 -0.003 0.000 0.268 116 T C 1.371 175.901 174.700 -0.282 0.000 1.059 116 T CA 1.876 63.731 62.100 -0.408 0.000 1.136 116 T CB -0.358 68.196 68.868 -0.523 0.000 0.846 116 T HN 0.745 nan 8.240 nan 0.000 0.489 117 E N -1.047 118.996 120.200 -0.261 0.000 2.472 117 E HA 0.119 4.467 4.350 -0.003 0.000 0.196 117 E C 0.780 176.943 176.600 -0.728 0.000 1.033 117 E CA 0.274 56.383 56.400 -0.485 0.000 0.886 117 E CB 0.234 29.559 29.700 -0.625 0.000 0.944 117 E HN 0.531 nan 8.360 nan 0.000 0.492 118 F N -0.118 119.794 119.950 -0.064 0.000 2.752 118 F HA 0.052 4.577 4.527 -0.004 0.000 0.310 118 F C 2.177 177.960 175.800 -0.029 0.000 1.097 118 F CA 0.146 58.120 58.000 -0.044 0.000 1.238 118 F CB 0.433 39.403 39.000 -0.051 0.000 1.061 118 F HN -0.087 nan 8.300 nan 0.000 0.591 119 S N -0.470 115.286 115.700 0.094 0.000 2.603 119 S HA 0.353 4.821 4.470 -0.003 0.000 0.229 119 S C 1.660 176.301 174.600 0.069 0.000 0.972 119 S CA 0.456 58.708 58.200 0.087 0.000 0.935 119 S CB -0.912 62.352 63.200 0.106 0.000 0.769 119 S HN 0.600 nan 8.310 nan 0.000 0.536 120 G N 3.297 112.124 108.800 0.044 0.000 2.557 120 G HA2 -0.390 3.568 3.960 -0.003 0.000 0.292 120 G HA3 -0.390 3.568 3.960 -0.003 0.000 0.292 120 G C 0.148 175.071 174.900 0.039 0.000 1.162 120 G CA 0.242 45.360 45.100 0.030 0.000 0.964 120 G HN 0.800 nan 8.290 nan 0.000 0.541 121 N N 0.331 119.045 118.700 0.023 0.000 2.273 121 N HA 0.412 5.150 4.740 -0.003 0.000 0.231 121 N C -0.083 175.413 175.510 -0.023 0.000 1.134 121 N CA 0.349 53.397 53.050 -0.003 0.000 0.856 121 N CB 0.968 39.443 38.487 -0.021 0.000 1.068 121 N HN 0.587 nan 8.380 nan 0.000 0.510 122 V N 2.052 121.981 119.914 0.025 0.000 2.408 122 V HA 0.302 4.420 4.120 -0.003 0.000 0.267 122 V C -2.077 174.039 176.094 0.037 0.000 1.047 122 V CA -1.702 60.607 62.300 0.016 0.000 0.937 122 V CB 1.117 32.964 31.823 0.040 0.000 0.999 122 V HN 0.065 nan 8.190 nan 0.000 0.472 123 P HA 0.085 nan 4.420 nan 0.000 0.265 123 P C -0.623 176.738 177.300 0.103 0.000 1.193 123 P CA 0.308 63.329 63.100 -0.131 0.000 0.765 123 P CB 0.631 32.229 31.700 -0.170 0.000 0.823 124 V N 3.629 123.747 119.914 0.341 0.000 2.555 124 V HA 0.601 4.719 4.120 -0.003 0.000 0.302 124 V C -1.166 175.007 176.094 0.133 0.000 1.038 124 V CA -0.875 61.523 62.300 0.164 0.000 0.887 124 V CB 1.315 33.194 31.823 0.092 0.000 0.991 124 V HN 0.176 nan 8.190 nan 0.000 0.434 125 L N 4.811 126.066 121.223 0.053 0.000 2.313 125 L HA 0.549 4.887 4.340 -0.003 0.000 0.283 125 L C 0.090 176.978 176.870 0.029 0.000 1.013 125 L CA -0.293 54.590 54.840 0.072 0.000 0.816 125 L CB 1.490 43.612 42.059 0.105 0.000 1.236 125 L HN 0.779 nan 8.230 nan 0.000 0.419 126 N N 1.906 120.655 118.700 0.081 0.000 2.422 126 N HA 0.396 5.134 4.740 -0.003 0.000 0.264 126 N C 0.227 175.818 175.510 0.136 0.000 1.063 126 N CA 0.011 53.097 53.050 0.061 0.000 0.959 126 N CB 1.800 40.331 38.487 0.073 0.000 1.087 126 N HN 0.709 nan 8.380 nan 0.000 0.483 127 A N 2.161 124.997 122.820 0.026 0.000 2.430 127 A HA 0.553 4.870 4.320 -0.003 0.000 0.243 127 A C 0.569 178.070 177.584 -0.139 0.000 1.254 127 A CA 0.333 52.440 52.037 0.117 0.000 0.914 127 A CB -0.536 18.478 19.000 0.023 0.000 0.998 127 A HN 0.850 nan 8.150 nan 0.000 0.515 128 G N 0.673 109.392 108.800 -0.135 0.000 2.326 128 G HA2 0.402 4.360 3.960 -0.003 0.000 0.299 128 G HA3 0.402 4.360 3.960 -0.003 0.000 0.299 128 G C -1.942 172.931 174.900 -0.046 0.000 1.643 128 G CA -0.200 44.789 45.100 -0.184 0.000 0.916 128 G HN 0.482 nan 8.290 nan 0.000 0.700 129 D N 1.237 121.639 120.400 0.003 0.000 2.330 129 D HA 0.594 5.232 4.640 -0.003 0.000 0.249 129 D C 1.097 177.424 176.300 0.044 0.000 1.306 129 D CA 0.592 54.612 54.000 0.034 0.000 0.956 129 D CB 0.630 41.436 40.800 0.011 0.000 1.261 129 D HN 1.931 nan 8.370 nan 0.000 0.544 130 G N 2.617 111.449 108.800 0.053 0.000 2.574 130 G HA2 -0.328 3.630 3.960 -0.003 0.000 0.286 130 G HA3 -0.328 3.630 3.960 -0.003 0.000 0.286 130 G C 0.755 175.687 174.900 0.054 0.000 1.212 130 G CA 0.741 45.871 45.100 0.050 0.000 0.979 130 G HN 1.255 nan 8.290 nan 0.000 0.557 131 S N 0.730 116.469 115.700 0.066 0.000 2.614 131 S HA 0.247 4.714 4.470 -0.003 0.000 0.230 131 S C 1.284 175.954 174.600 0.116 0.000 0.952 131 S CA 0.986 59.243 58.200 0.095 0.000 0.949 131 S CB 0.434 63.704 63.200 0.117 0.000 0.786 131 S HN 0.861 nan 8.310 nan 0.000 0.478 132 N N 1.568 120.324 118.700 0.093 0.000 2.255 132 N HA 0.132 4.869 4.740 -0.003 0.000 0.192 132 N C 0.215 175.799 175.510 0.123 0.000 1.049 132 N CA 1.085 54.193 53.050 0.098 0.000 0.886 132 N CB 0.038 38.559 38.487 0.057 0.000 1.064 132 N HN 0.413 nan 8.380 nan 0.000 0.457 133 Q N -1.472 118.396 119.800 0.113 0.000 2.416 133 Q HA 0.380 4.718 4.340 -0.003 0.000 0.281 133 Q C -1.925 174.191 176.000 0.194 0.000 1.067 133 Q CA -0.587 55.302 55.803 0.143 0.000 0.809 133 Q CB 1.291 30.094 28.738 0.108 0.000 1.418 133 Q HN 0.440 nan 8.270 nan 0.000 0.411 134 H N 2.975 122.109 119.070 0.107 0.000 2.696 134 H HA 0.329 4.883 4.556 -0.003 0.000 0.221 134 H C -2.396 173.008 175.328 0.127 0.000 1.399 134 H CA -1.948 54.174 56.048 0.124 0.000 1.408 134 H CB 0.769 30.608 29.762 0.128 0.000 1.853 134 H HN 0.428 nan 8.280 nan 0.000 0.546 135 P HA -0.156 nan 4.420 nan 0.000 0.216 135 P C 1.538 178.910 177.300 0.119 0.000 1.153 135 P CA 2.219 65.412 63.100 0.156 0.000 0.858 135 P CB 0.170 31.961 31.700 0.151 0.000 0.789 136 T N -3.765 110.878 114.554 0.149 0.000 3.035 136 T HA -0.118 4.230 4.350 -0.003 0.000 0.268 136 T C 1.912 176.585 174.700 -0.045 0.000 1.109 136 T CA 0.817 62.950 62.100 0.055 0.000 1.119 136 T CB -0.626 68.277 68.868 0.059 0.000 0.900 136 T HN 0.035 nan 8.240 nan 0.000 0.503 137 Q N 1.680 121.371 119.800 -0.182 0.000 2.096 137 Q HA -0.005 4.333 4.340 -0.003 0.000 0.197 137 Q C 2.229 178.210 176.000 -0.033 0.000 0.964 137 Q CA 1.835 57.506 55.803 -0.220 0.000 0.838 137 Q CB -0.891 27.488 28.738 -0.597 0.000 0.906 137 Q HN 0.541 nan 8.270 nan 0.000 0.444 138 T N 0.917 115.467 114.554 -0.005 0.000 2.821 138 T HA -0.050 4.298 4.350 -0.003 0.000 0.267 138 T C 1.683 176.428 174.700 0.076 0.000 1.046 138 T CA 1.196 63.325 62.100 0.049 0.000 1.139 138 T CB -0.204 68.702 68.868 0.062 0.000 0.871 138 T HN 0.210 nan 8.240 nan 0.000 0.454 139 L N 0.901 122.168 121.223 0.073 0.000 2.083 139 L HA -0.057 4.281 4.340 -0.003 0.000 0.209 139 L C 2.330 179.274 176.870 0.123 0.000 1.083 139 L CA 1.008 55.905 54.840 0.094 0.000 0.752 139 L CB -0.656 41.445 42.059 0.070 0.000 0.899 139 L HN 0.338 nan 8.230 nan 0.000 0.433 140 L N -3.998 117.289 121.223 0.106 0.000 2.418 140 L HA 0.067 4.405 4.340 -0.003 0.000 0.218 140 L C 1.662 178.658 176.870 0.210 0.000 1.125 140 L CA 1.163 56.109 54.840 0.177 0.000 0.835 140 L CB -0.666 41.464 42.059 0.118 0.000 0.953 140 L HN -0.011 nan 8.230 nan 0.000 0.454 141 D N 0.909 121.408 120.400 0.165 0.000 2.103 141 D HA -0.065 4.572 4.640 -0.003 0.000 0.199 141 D C 2.350 178.726 176.300 0.127 0.000 0.978 141 D CA 1.455 55.562 54.000 0.179 0.000 0.829 141 D CB -0.193 40.701 40.800 0.157 0.000 0.981 141 D HN 0.378 nan 8.370 nan 0.000 0.464 142 L N 0.046 121.328 121.223 0.100 0.000 2.017 142 L HA -0.172 4.166 4.340 -0.003 0.000 0.208 142 L C 2.414 179.332 176.870 0.081 0.000 1.073 142 L CA 0.805 55.677 54.840 0.052 0.000 0.745 142 L CB -0.397 41.695 42.059 0.055 0.000 0.894 142 L HN -0.044 nan 8.230 nan 0.000 0.432 143 F N 0.939 120.912 119.950 0.038 0.000 2.095 143 F HA -0.260 4.265 4.527 -0.003 0.000 0.298 143 F C 2.518 178.360 175.800 0.070 0.000 1.104 143 F CA 2.112 60.143 58.000 0.051 0.000 1.232 143 F CB -0.689 38.364 39.000 0.087 0.000 0.987 143 F HN -0.030 nan 8.300 nan 0.000 0.475 144 T N 1.197 115.749 114.554 -0.003 0.000 2.788 144 T HA -0.158 4.190 4.350 -0.003 0.000 0.268 144 T C 2.203 176.847 174.700 -0.093 0.000 1.044 144 T CA 1.804 63.892 62.100 -0.020 0.000 1.139 144 T CB -0.415 68.576 68.868 0.206 0.000 0.867 144 T HN 0.270 nan 8.240 nan 0.000 0.454 145 I N 0.645 121.178 120.570 -0.061 0.000 2.252 145 I HA -0.177 3.991 4.170 -0.003 0.000 0.245 145 I C 2.848 178.868 176.117 -0.163 0.000 1.102 145 I CA 1.239 62.481 61.300 -0.096 0.000 1.385 145 I CB -0.352 37.614 38.000 -0.057 0.000 1.064 145 I HN 0.264 nan 8.210 nan 0.000 0.414 146 Q N 1.033 120.723 119.800 -0.184 0.000 2.020 146 Q HA -0.282 4.056 4.340 -0.003 0.000 0.202 146 Q C 2.073 177.927 176.000 -0.243 0.000 0.982 146 Q CA 2.235 57.919 55.803 -0.199 0.000 0.838 146 Q CB -0.066 28.577 28.738 -0.160 0.000 0.899 146 Q HN 0.611 nan 8.270 nan 0.000 0.423 147 E N -0.762 119.213 120.200 -0.375 0.000 2.347 147 E HA -0.120 4.228 4.350 -0.003 0.000 0.196 147 E C 1.411 177.856 176.600 -0.258 0.000 1.008 147 E CA 1.474 57.675 56.400 -0.332 0.000 0.852 147 E CB 0.037 29.443 29.700 -0.491 0.000 0.783 147 E HN 0.422 nan 8.360 nan 0.000 0.505 148 T N -1.840 112.541 114.554 -0.287 0.000 2.983 148 T HA 0.031 4.379 4.350 -0.003 0.000 0.250 148 T C 1.812 176.356 174.700 -0.260 0.000 1.037 148 T CA 0.113 61.999 62.100 -0.357 0.000 1.142 148 T CB 0.176 68.717 68.868 -0.545 0.000 0.876 148 T HN -0.006 nan 8.240 nan 0.000 0.455 149 Q N 0.875 120.552 119.800 -0.204 0.000 2.402 149 Q HA 0.314 4.652 4.340 -0.003 0.000 0.206 149 Q C 1.981 177.906 176.000 -0.126 0.000 0.919 149 Q CA 0.930 56.643 55.803 -0.150 0.000 0.923 149 Q CB 0.065 28.729 28.738 -0.123 0.000 1.048 149 Q HN 0.780 nan 8.270 nan 0.000 0.515 150 G N 1.966 110.686 108.800 -0.133 0.000 2.199 150 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.254 150 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.254 150 G C 0.281 175.123 174.900 -0.096 0.000 0.982 150 G CA 0.496 45.533 45.100 -0.105 0.000 0.632 150 G HN 0.437 nan 8.290 nan 0.000 0.529 151 R N -1.587 118.845 120.500 -0.113 0.000 2.747 151 R HA 0.738 5.076 4.340 -0.003 0.000 0.272 151 R C -0.117 176.077 176.300 -0.177 0.000 1.032 151 R CA -1.036 54.992 56.100 -0.120 0.000 0.896 151 R CB 0.308 30.557 30.300 -0.084 0.000 1.253 151 R HN 0.138 nan 8.270 nan 0.000 0.461 152 L N 0.439 121.510 121.223 -0.253 0.000 2.910 152 L HA 0.355 4.693 4.340 -0.003 0.000 0.252 152 L C -1.006 175.737 176.870 -0.212 0.000 1.195 152 L CA -0.036 54.573 54.840 -0.384 0.000 1.003 152 L CB -0.050 41.432 42.059 -0.963 0.000 1.328 152 L HN 0.682 nan 8.230 nan 0.000 0.540 153 D N -1.858 118.490 120.400 -0.085 0.000 2.552 153 D HA 0.336 4.974 4.640 -0.003 0.000 0.239 153 D C -0.231 176.031 176.300 -0.064 0.000 1.139 153 D CA -0.772 53.224 54.000 -0.006 0.000 0.914 153 D CB 0.625 41.461 40.800 0.059 0.000 1.461 153 D HN -0.183 nan 8.370 nan 0.000 0.462 154 N N -0.097 118.546 118.700 -0.095 0.000 2.740 154 N HA -0.161 4.577 4.740 -0.003 0.000 0.248 154 N C -1.221 174.179 175.510 -0.183 0.000 1.062 154 N CA 0.547 53.508 53.050 -0.147 0.000 0.704 154 N CB -1.110 37.320 38.487 -0.096 0.000 0.968 154 N HN 0.452 nan 8.380 nan 0.000 0.547 155 L N 0.310 121.402 121.223 -0.218 0.000 2.331 155 L HA 0.375 4.713 4.340 -0.003 0.000 0.275 155 L C 0.636 177.340 176.870 -0.277 0.000 1.022 155 L CA -0.695 54.038 54.840 -0.178 0.000 0.812 155 L CB 1.428 43.406 42.059 -0.136 0.000 1.257 155 L HN 0.121 nan 8.230 nan 0.000 0.435 156 H N 2.561 121.565 119.070 -0.110 0.000 2.690 156 H HA 0.309 4.863 4.556 -0.004 0.000 0.280 156 H C -0.989 174.348 175.328 0.015 0.000 1.138 156 H CA -0.306 55.718 56.048 -0.040 0.000 1.241 156 H CB 1.460 31.285 29.762 0.106 0.000 1.394 156 H HN 0.156 nan 8.280 nan 0.000 0.489 157 V N 2.946 122.874 119.914 0.024 0.000 2.370 157 V HA 0.406 4.524 4.120 -0.003 0.000 0.283 157 V C 0.380 176.631 176.094 0.261 0.000 1.023 157 V CA -0.757 61.605 62.300 0.104 0.000 0.857 157 V CB 1.263 33.114 31.823 0.046 0.000 0.985 157 V HN 0.784 nan 8.190 nan 0.000 0.443 158 A N 6.040 129.014 122.820 0.256 0.000 2.292 158 A HA 0.872 5.190 4.320 -0.003 0.000 0.319 158 A C -0.556 177.180 177.584 0.252 0.000 1.206 158 A CA -0.528 51.667 52.037 0.263 0.000 0.835 158 A CB 0.924 19.984 19.000 0.100 0.000 1.164 158 A HN 0.815 nan 8.150 nan 0.000 0.505 159 M N 3.241 123.020 119.600 0.298 0.000 2.243 159 M HA 0.573 5.051 4.480 -0.003 0.000 0.324 159 M C -1.351 175.110 176.300 0.267 0.000 1.031 159 M CA -0.140 55.355 55.300 0.325 0.000 0.949 159 M CB 1.756 34.605 32.600 0.416 0.000 1.615 159 M HN 0.410 nan 8.290 nan 0.000 0.430 160 V N 4.109 124.139 119.914 0.193 0.000 2.789 160 V HA 1.009 5.127 4.120 -0.003 0.000 0.311 160 V C 0.308 176.459 176.094 0.095 0.000 1.073 160 V CA 0.077 62.454 62.300 0.128 0.000 0.921 160 V CB 1.108 32.982 31.823 0.086 0.000 1.009 160 V HN 1.080 nan 8.190 nan 0.000 0.426 161 G N 3.440 112.308 108.800 0.112 0.000 2.348 161 G HA2 -0.076 3.882 3.960 -0.003 0.000 0.199 161 G HA3 -0.076 3.882 3.960 -0.003 0.000 0.199 161 G C -0.957 173.979 174.900 0.060 0.000 1.235 161 G CA 0.039 45.184 45.100 0.075 0.000 1.264 161 G HN 0.794 nan 8.290 nan 0.000 0.543 162 D N 1.938 122.353 120.400 0.026 0.000 2.468 162 D HA 0.489 5.127 4.640 -0.003 0.000 0.218 162 D C 1.752 178.053 176.300 0.002 0.000 1.155 162 D CA -0.329 53.687 54.000 0.026 0.000 0.924 162 D CB 0.074 40.908 40.800 0.057 0.000 1.029 162 D HN 0.373 nan 8.370 nan 0.000 0.515 163 L N 2.848 124.057 121.223 -0.024 0.000 2.418 163 L HA 0.062 4.400 4.340 -0.003 0.000 0.218 163 L C 2.262 179.097 176.870 -0.058 0.000 1.125 163 L CA 0.222 55.029 54.840 -0.055 0.000 0.835 163 L CB -0.078 41.916 42.059 -0.108 0.000 0.953 163 L HN 0.320 nan 8.230 nan 0.000 0.454 164 K N 0.285 120.590 120.400 -0.158 0.000 2.103 164 K HA -0.139 4.179 4.320 -0.003 0.000 0.204 164 K C 1.208 177.643 176.600 -0.275 0.000 1.052 164 K CA 1.472 57.563 56.287 -0.326 0.000 0.945 164 K CB 0.186 32.281 32.500 -0.675 0.000 0.722 164 K HN 0.225 nan 8.250 nan 0.000 0.443 165 Y N -1.052 119.267 120.300 0.032 0.000 2.527 165 Y HA 0.298 4.846 4.550 -0.003 0.000 0.247 165 Y C 0.713 176.515 175.900 -0.164 0.000 1.138 165 Y CA -0.471 57.617 58.100 -0.019 0.000 1.228 165 Y CB 0.548 39.013 38.460 0.008 0.000 1.252 165 Y HN -0.061 nan 8.280 nan 0.000 0.531 166 G N 2.754 111.494 108.800 -0.100 0.000 2.327 166 G HA2 0.043 4.001 3.960 -0.003 0.000 0.278 166 G HA3 0.043 4.001 3.960 -0.003 0.000 0.278 166 G C 1.267 175.934 174.900 -0.389 0.000 1.145 166 G CA -0.288 44.724 45.100 -0.147 0.000 1.097 166 G HN 0.385 nan 8.290 nan 0.000 0.430 167 R N 1.681 122.070 120.500 -0.185 0.000 2.096 167 R HA -0.146 4.192 4.340 -0.003 0.000 0.235 167 R C 1.984 178.270 176.300 -0.024 0.000 1.127 167 R CA 2.065 58.093 56.100 -0.120 0.000 0.968 167 R CB -1.216 29.126 30.300 0.070 0.000 0.861 167 R HN 0.517 nan 8.270 nan 0.000 0.440 168 T N 0.074 114.658 114.554 0.051 0.000 2.821 168 T HA -0.095 4.253 4.350 -0.003 0.000 0.267 168 T C 2.146 176.892 174.700 0.076 0.000 1.046 168 T CA 1.460 63.627 62.100 0.112 0.000 1.139 168 T CB -0.725 68.262 68.868 0.198 0.000 0.871 168 T HN 0.253 nan 8.240 nan 0.000 0.454 169 V N -0.395 119.545 119.914 0.044 0.000 2.667 169 V HA -0.058 4.060 4.120 -0.003 0.000 0.252 169 V C 2.244 178.351 176.094 0.021 0.000 1.065 169 V CA 1.253 63.565 62.300 0.019 0.000 1.083 169 V CB -1.347 30.516 31.823 0.068 0.000 0.692 169 V HN 0.617 nan 8.190 nan 0.000 0.468 170 H N 0.845 119.876 119.070 -0.065 0.000 2.333 170 H HA -0.036 4.518 4.556 -0.004 0.000 0.302 170 H C 2.675 177.966 175.328 -0.061 0.000 1.075 170 H CA 1.240 57.217 56.048 -0.118 0.000 1.348 170 H CB 0.003 29.735 29.762 -0.050 0.000 1.393 170 H HN 0.466 nan 8.280 nan 0.000 0.509 171 S N 1.039 116.819 115.700 0.133 0.000 2.356 171 S HA -0.146 4.322 4.470 -0.003 0.000 0.223 171 S C 2.129 176.753 174.600 0.041 0.000 1.032 171 S CA 0.960 59.215 58.200 0.092 0.000 1.005 171 S CB -0.327 62.934 63.200 0.101 0.000 0.867 171 S HN 0.148 nan 8.310 nan 0.000 0.449 172 L N 1.665 122.884 121.223 -0.008 0.000 2.131 172 L HA -0.092 4.246 4.340 -0.003 0.000 0.210 172 L C 2.246 179.097 176.870 -0.031 0.000 1.092 172 L CA 1.688 56.498 54.840 -0.050 0.000 0.759 172 L CB -1.094 40.837 42.059 -0.212 0.000 0.903 172 L HN 0.256 nan 8.230 nan 0.000 0.435 173 T N -1.677 112.819 114.554 -0.097 0.000 2.812 173 T HA -0.200 4.148 4.350 -0.003 0.000 0.264 173 T C 1.778 176.433 174.700 -0.076 0.000 1.042 173 T CA 1.310 63.281 62.100 -0.215 0.000 1.140 173 T CB -0.107 68.546 68.868 -0.357 0.000 0.870 173 T HN 0.311 nan 8.240 nan 0.000 0.445 174 Q N 0.846 120.629 119.800 -0.029 0.000 2.077 174 Q HA -0.118 4.220 4.340 -0.003 0.000 0.206 174 Q C 2.422 178.465 176.000 0.072 0.000 0.989 174 Q CA 1.950 57.766 55.803 0.023 0.000 0.853 174 Q CB -0.403 28.363 28.738 0.047 0.000 0.907 174 Q HN 0.566 nan 8.270 nan 0.000 0.418 175 A N -0.214 122.666 122.820 0.101 0.000 1.872 175 A HA -0.105 4.213 4.320 -0.003 0.000 0.214 175 A C 1.988 179.736 177.584 0.274 0.000 1.187 175 A CA 1.069 53.206 52.037 0.166 0.000 0.614 175 A CB -0.685 18.412 19.000 0.163 0.000 0.826 175 A HN 0.420 nan 8.150 nan 0.000 0.442 176 L N -0.580 120.805 121.223 0.270 0.000 2.353 176 L HA -0.131 4.207 4.340 -0.003 0.000 0.220 176 L C 2.609 179.700 176.870 0.369 0.000 1.133 176 L CA 0.682 55.742 54.840 0.368 0.000 0.798 176 L CB -0.275 42.013 42.059 0.381 0.000 0.922 176 L HN 0.446 nan 8.230 nan 0.000 0.445 177 A N -0.624 122.358 122.820 0.270 0.000 2.238 177 A HA -0.051 4.267 4.320 -0.003 0.000 0.208 177 A C 2.020 179.654 177.584 0.084 0.000 1.177 177 A CA 0.523 52.680 52.037 0.200 0.000 0.804 177 A CB -0.197 18.888 19.000 0.141 0.000 0.823 177 A HN 0.312 nan 8.150 nan 0.000 0.482 178 K N -1.308 119.106 120.400 0.022 0.000 2.323 178 K HA 0.192 4.510 4.320 -0.003 0.000 0.197 178 K C -0.408 175.954 176.600 -0.396 0.000 1.043 178 K CA 0.164 56.329 56.287 -0.204 0.000 0.997 178 K CB 0.132 32.438 32.500 -0.323 0.000 0.807 178 K HN 0.465 nan 8.250 nan 0.000 0.497 179 F N 1.352 121.326 119.950 0.040 0.000 2.364 179 F HA 0.184 4.709 4.527 -0.004 0.000 0.316 179 F C 0.331 176.134 175.800 0.005 0.000 1.133 179 F CA -0.777 57.235 58.000 0.019 0.000 1.051 179 F CB 0.615 39.624 39.000 0.014 0.000 1.342 179 F HN -0.181 nan 8.300 nan 0.000 0.507 180 D N -1.298 119.197 120.400 0.159 0.000 2.269 180 D HA 0.484 5.122 4.640 -0.003 0.000 0.244 180 D C 0.267 176.574 176.300 0.013 0.000 0.992 180 D CA 0.153 54.187 54.000 0.057 0.000 0.894 180 D CB 1.589 42.408 40.800 0.032 0.000 1.248 180 D HN 0.768 nan 8.370 nan 0.000 0.468 181 G N 1.088 109.874 108.800 -0.023 0.000 2.160 181 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.251 181 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.251 181 G C -0.161 174.641 174.900 -0.164 0.000 1.008 181 G CA -0.417 44.635 45.100 -0.080 0.000 0.724 181 G HN 0.432 nan 8.290 nan 0.000 0.514 182 N N -0.021 118.568 118.700 -0.185 0.000 2.524 182 N HA 0.460 5.198 4.740 -0.003 0.000 0.283 182 N C 0.255 175.439 175.510 -0.544 0.000 1.142 182 N CA -0.205 52.613 53.050 -0.387 0.000 0.984 182 N CB 1.049 39.286 38.487 -0.417 0.000 1.155 182 N HN 0.452 nan 8.380 nan 0.000 0.467 183 R N 1.707 121.794 120.500 -0.689 0.000 2.494 183 R HA 0.391 4.729 4.340 -0.003 0.000 0.305 183 R C -1.223 174.547 176.300 -0.883 0.000 0.959 183 R CA -0.477 55.228 56.100 -0.659 0.000 0.864 183 R CB 0.626 30.574 30.300 -0.586 0.000 1.159 183 R HN 0.304 nan 8.270 nan 0.000 0.446 184 F N 3.702 123.396 119.950 -0.427 0.000 2.458 184 F HA 0.411 4.937 4.527 -0.002 0.000 0.336 184 F C -0.758 174.615 175.800 -0.711 0.000 1.114 184 F CA -0.506 57.171 58.000 -0.539 0.000 0.987 184 F CB 1.307 39.936 39.000 -0.618 0.000 1.130 184 F HN 0.391 nan 8.300 nan 0.000 0.458 185 Y N 3.065 123.271 120.300 -0.157 0.000 2.350 185 Y HA 0.562 5.110 4.550 -0.004 0.000 0.338 185 Y C -1.039 174.835 175.900 -0.043 0.000 0.961 185 Y CA -1.088 57.007 58.100 -0.007 0.000 1.100 185 Y CB 1.281 39.797 38.460 0.094 0.000 1.179 185 Y HN 0.304 nan 8.280 nan 0.000 0.454 186 F N 4.250 124.438 119.950 0.397 0.000 2.382 186 F HA 0.513 5.038 4.527 -0.002 0.000 0.361 186 F C -0.739 175.159 175.800 0.162 0.000 1.109 186 F CA -1.248 56.879 58.000 0.211 0.000 1.031 186 F CB 0.836 39.900 39.000 0.106 0.000 1.234 186 F HN 0.260 nan 8.300 nan 0.000 0.445 187 I N 3.608 124.339 120.570 0.267 0.000 2.359 187 I HA 0.670 4.838 4.170 -0.003 0.000 0.284 187 I C -0.114 176.042 176.117 0.064 0.000 1.018 187 I CA -0.105 61.243 61.300 0.080 0.000 1.173 187 I CB 0.946 38.909 38.000 -0.063 0.000 1.326 187 I HN 0.647 nan 8.210 nan 0.000 0.462 188 A N 7.735 130.609 122.820 0.089 0.000 2.498 188 A HA 0.922 5.240 4.320 -0.003 0.000 0.298 188 A C -2.802 174.946 177.584 0.274 0.000 1.075 188 A CA -1.539 50.599 52.037 0.169 0.000 0.714 188 A CB 1.396 20.452 19.000 0.092 0.000 1.299 188 A HN 0.374 nan 8.150 nan 0.000 0.407 189 P HA 0.092 nan 4.420 nan 0.000 0.271 189 P C -0.024 177.357 177.300 0.135 0.000 1.226 189 P CA 0.089 63.358 63.100 0.281 0.000 0.765 189 P CB 0.714 32.488 31.700 0.123 0.000 0.835 190 D N 3.243 123.709 120.400 0.110 0.000 2.322 190 D HA -0.219 4.419 4.640 -0.003 0.000 0.210 190 D C 1.334 177.650 176.300 0.026 0.000 0.983 190 D CA 1.339 55.374 54.000 0.057 0.000 0.902 190 D CB -0.507 40.327 40.800 0.056 0.000 0.905 190 D HN 0.384 nan 8.370 nan 0.000 0.483 191 A N 0.423 123.263 122.820 0.032 0.000 2.015 191 A HA 0.058 4.376 4.320 -0.003 0.000 0.219 191 A C 2.092 179.673 177.584 -0.005 0.000 1.163 191 A CA 0.479 52.529 52.037 0.022 0.000 0.646 191 A CB -0.318 18.704 19.000 0.036 0.000 0.806 191 A HN 0.319 nan 8.150 nan 0.000 0.448 192 L N -0.256 120.959 121.223 -0.012 0.000 3.141 192 L HA 0.426 4.764 4.340 -0.003 0.000 0.263 192 L C 0.521 177.340 176.870 -0.085 0.000 1.312 192 L CA -0.476 54.332 54.840 -0.053 0.000 1.012 192 L CB 0.289 42.352 42.059 0.006 0.000 1.408 192 L HN 0.299 nan 8.230 nan 0.000 0.559 193 A N 0.178 122.932 122.820 -0.110 0.000 2.271 193 A HA 0.611 4.929 4.320 -0.003 0.000 0.288 193 A C 0.445 177.885 177.584 -0.240 0.000 1.094 193 A CA -0.532 51.425 52.037 -0.134 0.000 0.828 193 A CB 0.591 19.529 19.000 -0.103 0.000 1.091 193 A HN 0.164 nan 8.150 nan 0.000 0.493 194 M N 1.090 120.484 119.600 -0.344 0.000 2.248 194 M HA 0.095 4.573 4.480 -0.003 0.000 0.343 194 M C -2.042 173.967 176.300 -0.486 0.000 1.243 194 M CA -1.489 53.484 55.300 -0.545 0.000 1.025 194 M CB -0.513 31.526 32.600 -0.935 0.000 1.759 194 M HN 0.330 nan 8.290 nan 0.000 0.452 195 P HA 0.081 nan 4.420 nan 0.000 0.272 195 P C 0.253 177.325 177.300 -0.380 0.000 1.240 195 P CA -0.188 62.668 63.100 -0.407 0.000 0.791 195 P CB 0.479 31.913 31.700 -0.444 0.000 0.978 196 Q N 1.142 120.822 119.800 -0.199 0.000 2.119 196 Q HA -0.203 4.135 4.340 -0.003 0.000 0.201 196 Q C 1.887 177.802 176.000 -0.142 0.000 0.972 196 Q CA 1.794 57.500 55.803 -0.161 0.000 0.847 196 Q CB -1.087 27.613 28.738 -0.063 0.000 0.903 196 Q HN 0.614 nan 8.270 nan 0.000 0.433 197 Y N -1.232 118.951 120.300 -0.194 0.000 2.193 197 Y HA -0.206 4.342 4.550 -0.003 0.000 0.285 197 Y C 1.577 177.346 175.900 -0.219 0.000 1.166 197 Y CA 1.144 59.137 58.100 -0.178 0.000 1.181 197 Y CB -0.530 37.831 38.460 -0.164 0.000 0.976 197 Y HN 0.063 nan 8.280 nan 0.000 0.520 198 I N 0.860 121.027 120.570 -0.672 0.000 2.252 198 I HA -0.229 3.939 4.170 -0.003 0.000 0.245 198 I C 2.476 178.330 176.117 -0.438 0.000 1.102 198 I CA 1.267 62.196 61.300 -0.617 0.000 1.385 198 I CB -1.089 36.407 38.000 -0.840 0.000 1.064 198 I HN 0.418 nan 8.210 nan 0.000 0.414 199 L N 0.127 121.045 121.223 -0.509 0.000 2.027 199 L HA -0.204 4.134 4.340 -0.003 0.000 0.206 199 L C 2.265 179.009 176.870 -0.210 0.000 1.074 199 L CA 1.277 55.795 54.840 -0.536 0.000 0.745 199 L CB -0.737 40.949 42.059 -0.622 0.000 0.898 199 L HN 0.164 nan 8.230 nan 0.000 0.433 200 D N -0.137 120.200 120.400 -0.105 0.000 2.097 200 D HA -0.225 4.413 4.640 -0.003 0.000 0.195 200 D C 2.159 178.463 176.300 0.006 0.000 0.989 200 D CA 1.139 55.137 54.000 -0.002 0.000 0.827 200 D CB -0.191 40.614 40.800 0.009 0.000 0.966 200 D HN 0.152 nan 8.370 nan 0.000 0.456 201 M N 0.455 120.045 119.600 -0.016 0.000 2.082 201 M HA -0.182 4.296 4.480 -0.003 0.000 0.258 201 M C 2.008 178.319 176.300 0.019 0.000 1.069 201 M CA 1.361 56.663 55.300 0.003 0.000 1.102 201 M CB -0.523 32.075 32.600 -0.003 0.000 1.336 201 M HN 0.041 nan 8.290 nan 0.000 0.404 202 L N -0.270 120.947 121.223 -0.010 0.000 2.191 202 L HA -0.233 4.105 4.340 -0.003 0.000 0.212 202 L C 1.952 178.918 176.870 0.159 0.000 1.103 202 L CA 1.100 55.978 54.840 0.063 0.000 0.769 202 L CB -0.899 41.164 42.059 0.008 0.000 0.908 202 L HN 0.288 nan 8.230 nan 0.000 0.438 203 D N -0.165 120.338 120.400 0.171 0.000 2.194 203 D HA -0.123 4.515 4.640 -0.003 0.000 0.204 203 D C 2.073 178.441 176.300 0.113 0.000 0.964 203 D CA 0.759 54.877 54.000 0.197 0.000 0.846 203 D CB 0.145 41.073 40.800 0.213 0.000 0.962 203 D HN 0.356 nan 8.370 nan 0.000 0.490 204 E N 0.531 120.778 120.200 0.079 0.000 2.153 204 E HA -0.113 4.235 4.350 -0.003 0.000 0.194 204 E C 1.588 178.218 176.600 0.050 0.000 0.988 204 E CA 0.700 57.132 56.400 0.053 0.000 0.811 204 E CB 0.186 29.909 29.700 0.038 0.000 0.746 204 E HN 0.174 nan 8.360 nan 0.000 0.466 205 K N -0.535 119.901 120.400 0.060 0.000 2.486 205 K HA 0.021 4.339 4.320 -0.003 0.000 0.194 205 K C 1.180 177.814 176.600 0.056 0.000 1.033 205 K CA 0.774 57.093 56.287 0.053 0.000 1.004 205 K CB 0.606 33.143 32.500 0.061 0.000 0.798 205 K HN 0.260 nan 8.250 nan 0.000 0.495 206 G N 2.074 110.916 108.800 0.070 0.000 2.143 206 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.248 206 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.248 206 G C 0.120 175.065 174.900 0.076 0.000 0.991 206 G CA -0.057 45.078 45.100 0.059 0.000 0.689 206 G HN 0.268 nan 8.290 nan 0.000 0.522 207 I N 1.236 121.887 120.570 0.135 0.000 2.472 207 I HA 0.544 4.711 4.170 -0.003 0.000 0.290 207 I C 1.015 177.268 176.117 0.227 0.000 1.016 207 I CA -0.172 61.225 61.300 0.162 0.000 1.348 207 I CB 1.548 39.691 38.000 0.239 0.000 1.417 207 I HN 0.284 nan 8.210 nan 0.000 0.521 208 A N 7.915 130.794 122.820 0.098 0.000 2.328 208 A HA 0.559 4.877 4.320 -0.003 0.000 0.284 208 A C -0.811 176.835 177.584 0.103 0.000 1.160 208 A CA -0.325 51.712 52.037 0.000 0.000 0.818 208 A CB 0.257 19.184 19.000 -0.122 0.000 1.087 208 A HN 0.809 nan 8.150 nan 0.000 0.504 209 W N 0.874 122.136 121.300 -0.065 0.000 3.118 209 W HA 0.729 5.388 4.660 -0.003 0.000 0.328 209 W C -1.211 175.253 176.519 -0.091 0.000 1.239 209 W CA -0.783 56.498 57.345 -0.107 0.000 1.176 209 W CB 0.790 30.288 29.460 0.064 0.000 1.433 209 W HN 0.725 nan 8.180 nan 0.000 0.562 210 S N 1.194 116.982 115.700 0.147 0.000 2.579 210 S HA 0.773 5.240 4.470 -0.003 0.000 0.272 210 S C -1.219 173.530 174.600 0.247 0.000 1.141 210 S CA -0.981 57.237 58.200 0.031 0.000 0.843 210 S CB 2.299 65.467 63.200 -0.053 0.000 1.122 210 S HN 0.413 nan 8.310 nan 0.000 0.468 211 L N 2.305 123.585 121.223 0.095 0.000 2.341 211 L HA 0.641 4.978 4.340 -0.003 0.000 0.278 211 L C -0.159 176.598 176.870 -0.189 0.000 1.005 211 L CA -0.477 54.462 54.840 0.165 0.000 0.818 211 L CB 1.159 43.375 42.059 0.262 0.000 1.259 211 L HN 0.669 nan 8.230 nan 0.000 0.418 212 H N 0.708 119.859 119.070 0.135 0.000 2.855 212 H HA 0.415 4.969 4.556 -0.004 0.000 0.363 212 H C -0.397 174.900 175.328 -0.052 0.000 1.185 212 H CA -0.742 55.328 56.048 0.036 0.000 1.174 212 H CB 2.344 32.105 29.762 -0.002 0.000 1.857 212 H HN 0.469 nan 8.280 nan 0.000 0.565 213 S N 0.093 115.803 115.700 0.017 0.000 2.578 213 S HA 0.215 4.683 4.470 -0.003 0.000 0.231 213 S C -0.380 173.949 174.600 -0.452 0.000 0.994 213 S CA -0.102 57.988 58.200 -0.184 0.000 0.956 213 S CB 0.332 63.512 63.200 -0.034 0.000 0.870 213 S HN 0.453 nan 8.310 nan 0.000 0.494 214 S N 0.019 115.544 115.700 -0.291 0.000 2.533 214 S HA 0.426 4.894 4.470 -0.003 0.000 0.271 214 S C 0.740 175.210 174.600 -0.216 0.000 1.143 214 S CA -0.731 57.282 58.200 -0.312 0.000 0.891 214 S CB 1.367 64.496 63.200 -0.119 0.000 1.105 214 S HN 0.157 nan 8.310 nan 0.000 0.468 215 I N 1.967 122.423 120.570 -0.190 0.000 2.208 215 I HA -0.202 3.966 4.170 -0.003 0.000 0.245 215 I C 2.855 178.875 176.117 -0.161 0.000 1.097 215 I CA 1.423 62.632 61.300 -0.151 0.000 1.363 215 I CB -0.144 37.808 38.000 -0.080 0.000 1.051 215 I HN 0.830 nan 8.210 nan 0.000 0.413 216 E N 1.942 122.077 120.200 -0.109 0.000 2.187 216 E HA -0.309 4.039 4.350 -0.003 0.000 0.199 216 E C 1.721 178.239 176.600 -0.137 0.000 1.004 216 E CA 1.815 58.159 56.400 -0.095 0.000 0.813 216 E CB -0.195 29.485 29.700 -0.034 0.000 0.736 216 E HN 0.605 nan 8.360 nan 0.000 0.468 217 E N -0.286 119.820 120.200 -0.157 0.000 2.338 217 E HA -0.109 4.239 4.350 -0.003 0.000 0.197 217 E C 1.777 178.167 176.600 -0.351 0.000 1.007 217 E CA 1.257 57.545 56.400 -0.187 0.000 0.849 217 E CB 0.263 29.896 29.700 -0.112 0.000 0.774 217 E HN 0.376 nan 8.360 nan 0.000 0.506 218 V N -3.317 116.328 119.914 -0.448 0.000 3.398 218 V HA 0.140 4.258 4.120 -0.003 0.000 0.298 218 V C 1.571 177.390 176.094 -0.458 0.000 1.496 218 V CA -0.155 61.771 62.300 -0.624 0.000 1.044 218 V CB 0.440 31.631 31.823 -1.052 0.000 0.880 218 V HN 0.051 nan 8.190 nan 0.000 0.443 219 M N 3.195 122.605 119.600 -0.317 0.000 2.146 219 M HA -0.113 4.365 4.480 -0.003 0.000 0.256 219 M C 1.947 178.094 176.300 -0.256 0.000 1.075 219 M CA 2.648 57.794 55.300 -0.256 0.000 1.082 219 M CB -0.772 31.703 32.600 -0.209 0.000 1.355 219 M HN 0.515 nan 8.290 nan 0.000 0.402 220 A N -1.381 121.285 122.820 -0.255 0.000 2.066 220 A HA -0.063 4.255 4.320 -0.003 0.000 0.218 220 A C 1.931 179.372 177.584 -0.240 0.000 1.157 220 A CA 1.472 53.375 52.037 -0.223 0.000 0.670 220 A CB -0.551 18.333 19.000 -0.192 0.000 0.804 220 A HN 0.679 nan 8.150 nan 0.000 0.453 221 E N -1.118 118.897 120.200 -0.310 0.000 2.498 221 E HA 0.211 4.559 4.350 -0.003 0.000 0.203 221 E C -0.562 175.795 176.600 -0.406 0.000 1.013 221 E CA -0.198 55.973 56.400 -0.382 0.000 0.927 221 E CB 0.791 30.255 29.700 -0.395 0.000 1.012 221 E HN 0.267 nan 8.360 nan 0.000 0.482 222 V N 1.107 120.860 119.914 -0.269 0.000 2.612 222 V HA 0.086 4.204 4.120 -0.003 0.000 0.301 222 V C 0.066 176.122 176.094 -0.064 0.000 1.046 222 V CA -0.161 62.060 62.300 -0.132 0.000 0.946 222 V CB 1.791 33.503 31.823 -0.184 0.000 1.003 222 V HN 0.041 nan 8.190 nan 0.000 0.459 223 D N 3.389 123.802 120.400 0.022 0.000 2.840 223 D HA 0.221 4.859 4.640 -0.003 0.000 0.277 223 D C 0.073 176.384 176.300 0.018 0.000 1.066 223 D CA 0.668 54.676 54.000 0.014 0.000 0.979 223 D CB 0.498 41.316 40.800 0.030 0.000 1.157 223 D HN 0.257 nan 8.370 nan 0.000 0.466 224 I N 2.359 122.959 120.570 0.050 0.000 2.339 224 I HA 0.216 4.384 4.170 -0.003 0.000 0.290 224 I C -0.037 176.149 176.117 0.114 0.000 0.994 224 I CA -0.426 60.920 61.300 0.077 0.000 1.191 224 I CB 1.862 39.909 38.000 0.077 0.000 1.343 224 I HN -0.031 nan 8.210 nan 0.000 0.458 225 L N 7.805 129.099 121.223 0.119 0.000 2.270 225 L HA 0.253 4.591 4.340 -0.003 0.000 0.286 225 L C -1.227 175.768 176.870 0.208 0.000 1.059 225 L CA -0.590 54.325 54.840 0.124 0.000 0.839 225 L CB 0.500 42.599 42.059 0.066 0.000 1.221 225 L HN 0.497 nan 8.230 nan 0.000 0.431 226 Y N 5.294 125.640 120.300 0.076 0.000 2.454 226 Y HA 0.287 4.835 4.550 -0.004 0.000 0.345 226 Y C 0.051 175.953 175.900 0.003 0.000 0.970 226 Y CA -0.485 57.648 58.100 0.056 0.000 1.204 226 Y CB 1.308 39.815 38.460 0.078 0.000 1.122 226 Y HN 0.601 nan 8.280 nan 0.000 0.514 227 M N 4.921 124.428 119.600 -0.155 0.000 2.233 227 M HA 0.387 4.865 4.480 -0.003 0.000 0.355 227 M C -0.586 175.357 176.300 -0.595 0.000 1.191 227 M CA 0.238 55.396 55.300 -0.237 0.000 1.101 227 M CB 0.871 33.380 32.600 -0.151 0.000 1.592 227 M HN 0.625 nan 8.290 nan 0.000 0.461 228 T N 3.848 118.176 114.554 -0.377 0.000 2.912 228 T HA 0.630 4.978 4.350 -0.003 0.000 0.288 228 T C -0.749 173.807 174.700 -0.240 0.000 1.030 228 T CA -1.062 60.801 62.100 -0.395 0.000 1.020 228 T CB 1.032 69.831 68.868 -0.115 0.000 1.056 228 T HN 0.701 nan 8.240 nan 0.000 0.480 229 R N 0.541 120.989 120.500 -0.087 0.000 2.347 229 R HA 0.533 4.870 4.340 -0.003 0.000 0.304 229 R C -0.816 175.486 176.300 0.004 0.000 1.072 229 R CA -0.728 55.406 56.100 0.058 0.000 0.980 229 R CB -0.027 30.359 30.300 0.143 0.000 0.986 229 R HN 0.299 nan 8.270 nan 0.000 0.448 230 V N 3.801 123.691 119.914 -0.040 0.000 2.432 230 V HA 0.032 4.150 4.120 -0.003 0.000 0.271 230 V C 0.537 176.552 176.094 -0.132 0.000 1.046 230 V CA -0.279 61.945 62.300 -0.125 0.000 0.945 230 V CB 1.135 32.792 31.823 -0.277 0.000 0.992 230 V HN 0.743 nan 8.190 nan 0.000 0.471 231 Q N 4.864 124.625 119.800 -0.064 0.000 2.369 231 Q HA 0.099 4.437 4.340 -0.003 0.000 0.247 231 Q C 1.324 177.341 176.000 0.028 0.000 1.083 231 Q CA -0.296 55.508 55.803 0.002 0.000 0.905 231 Q CB 0.708 29.458 28.738 0.019 0.000 1.305 231 Q HN 0.788 nan 8.270 nan 0.000 0.465 232 K N 1.665 122.153 120.400 0.145 0.000 2.281 232 K HA -0.203 4.115 4.320 -0.003 0.000 0.203 232 K C 0.538 177.223 176.600 0.141 0.000 1.046 232 K CA 1.223 57.676 56.287 0.277 0.000 0.938 232 K CB 0.249 32.969 32.500 0.367 0.000 0.737 232 K HN 0.318 nan 8.250 nan 0.000 0.458 233 E N 1.403 121.646 120.200 0.071 0.000 2.118 233 E HA -0.141 4.207 4.350 -0.003 0.000 0.195 233 E C 0.498 177.112 176.600 0.023 0.000 0.992 233 E CA 1.353 57.773 56.400 0.032 0.000 0.804 233 E CB -0.043 29.656 29.700 -0.001 0.000 0.741 233 E HN 0.449 nan 8.360 nan 0.000 0.458 234 R N -0.231 120.281 120.500 0.020 0.000 2.989 234 R HA 0.446 4.784 4.340 -0.003 0.000 0.340 234 R C -0.968 175.368 176.300 0.059 0.000 1.205 234 R CA -0.206 55.906 56.100 0.021 0.000 1.235 234 R CB 0.474 30.763 30.300 -0.017 0.000 1.394 234 R HN -0.090 nan 8.270 nan 0.000 0.598 235 L N -0.195 121.071 121.223 0.073 0.000 2.506 235 L HA 0.362 4.700 4.340 -0.003 0.000 0.257 235 L C -1.384 175.545 176.870 0.098 0.000 0.964 235 L CA -0.814 54.081 54.840 0.092 0.000 0.836 235 L CB 2.568 44.695 42.059 0.113 0.000 1.384 235 L HN 0.076 nan 8.230 nan 0.000 0.410 236 D N 3.540 123.992 120.400 0.086 0.000 2.255 236 D HA 0.387 5.025 4.640 -0.003 0.000 0.249 236 D C -1.586 174.762 176.300 0.080 0.000 1.078 236 D CA -1.570 52.469 54.000 0.065 0.000 0.896 236 D CB 1.703 42.530 40.800 0.046 0.000 1.194 236 D HN 0.298 nan 8.370 nan 0.000 0.429 237 P HA -0.249 nan 4.420 nan 0.000 0.220 237 P C 0.737 178.028 177.300 -0.015 0.000 1.155 237 P CA 1.475 64.564 63.100 -0.017 0.000 0.880 237 P CB -0.040 31.636 31.700 -0.039 0.000 0.790 238 S N -1.343 114.364 115.700 0.010 0.000 2.527 238 S HA -0.017 4.451 4.470 -0.003 0.000 0.222 238 S C 2.002 176.622 174.600 0.034 0.000 0.985 238 S CA 0.260 58.467 58.200 0.012 0.000 0.921 238 S CB -0.434 62.771 63.200 0.007 0.000 0.772 238 S HN 0.279 nan 8.310 nan 0.000 0.529 239 E N 0.353 120.590 120.200 0.061 0.000 2.075 239 E HA -0.095 4.253 4.350 -0.003 0.000 0.190 239 E C 1.816 178.476 176.600 0.100 0.000 0.969 239 E CA 0.388 56.826 56.400 0.063 0.000 0.815 239 E CB -0.262 29.476 29.700 0.063 0.000 0.776 239 E HN 0.468 nan 8.360 nan 0.000 0.457 240 Y N 1.483 121.764 120.300 -0.031 0.000 2.070 240 Y HA -0.192 4.356 4.550 -0.003 0.000 0.280 240 Y C 2.056 177.919 175.900 -0.062 0.000 1.148 240 Y CA 1.842 59.916 58.100 -0.044 0.000 1.125 240 Y CB -0.943 37.502 38.460 -0.024 0.000 0.975 240 Y HN 0.111 nan 8.280 nan 0.000 0.492 241 A N -0.316 122.595 122.820 0.151 0.000 2.225 241 A HA -0.172 4.146 4.320 -0.003 0.000 0.215 241 A C 1.824 179.426 177.584 0.031 0.000 1.164 241 A CA 1.642 53.707 52.037 0.046 0.000 0.710 241 A CB -0.789 18.185 19.000 -0.044 0.000 0.780 241 A HN 0.579 nan 8.150 nan 0.000 0.473 242 N N -0.424 118.290 118.700 0.025 0.000 2.254 242 N HA 0.006 4.744 4.740 -0.003 0.000 0.190 242 N C 0.349 175.835 175.510 -0.039 0.000 1.107 242 N CA 0.610 53.658 53.050 -0.002 0.000 0.869 242 N CB 0.181 38.672 38.487 0.007 0.000 0.983 242 N HN 0.213 nan 8.380 nan 0.000 0.487 243 V N 0.181 120.035 119.914 -0.101 0.000 2.415 243 V HA 0.178 4.296 4.120 -0.003 0.000 0.252 243 V C 1.113 177.047 176.094 -0.266 0.000 1.043 243 V CA -0.498 61.656 62.300 -0.244 0.000 1.149 243 V CB -1.145 30.382 31.823 -0.494 0.000 1.143 243 V HN 0.250 nan 8.190 nan 0.000 0.478 244 K N 3.212 123.577 120.400 -0.058 0.000 2.311 244 K HA -0.257 4.061 4.320 -0.003 0.000 0.220 244 K C 0.831 177.460 176.600 0.049 0.000 1.535 244 K CA 1.593 57.920 56.287 0.067 0.000 0.473 244 K CB -1.498 31.165 32.500 0.273 0.000 0.750 244 K HN 1.308 nan 8.250 nan 0.000 0.752 245 A N 1.834 124.708 122.820 0.089 0.000 2.842 245 A HA 0.289 4.607 4.320 -0.003 0.000 0.298 245 A C -0.266 177.365 177.584 0.078 0.000 1.293 245 A CA 0.572 52.649 52.037 0.067 0.000 0.959 245 A CB 0.352 19.395 19.000 0.072 0.000 1.119 245 A HN 0.387 nan 8.150 nan 0.000 0.564 246 Q N -1.901 117.923 119.800 0.039 0.000 1.215 246 Q HA -0.170 4.167 4.340 -0.003 0.000 0.087 246 Q C -1.099 175.064 176.000 0.273 0.000 1.197 246 Q CA 0.892 56.692 55.803 -0.005 0.000 0.193 246 Q CB -0.833 27.918 28.738 0.021 0.000 5.285 246 Q HN 0.570 nan 8.270 nan 0.000 0.294 247 F N 0.343 120.315 119.950 0.037 0.000 2.739 247 F HA 0.371 4.896 4.527 -0.003 0.000 0.345 247 F C 0.580 176.395 175.800 0.025 0.000 1.373 247 F CA -0.682 57.334 58.000 0.028 0.000 1.160 247 F CB 0.137 39.151 39.000 0.023 0.000 1.137 247 F HN 0.280 nan 8.300 nan 0.000 0.524 248 V N -0.539 119.478 119.914 0.171 0.000 3.093 248 V HA 0.779 4.897 4.120 -0.003 0.000 0.320 248 V C -0.798 175.355 176.094 0.097 0.000 1.093 248 V CA -1.096 61.271 62.300 0.112 0.000 1.016 248 V CB 2.559 34.432 31.823 0.084 0.000 1.096 248 V HN 0.146 nan 8.190 nan 0.000 0.452 249 L N 2.111 123.378 121.223 0.073 0.000 2.322 249 L HA 0.761 5.099 4.340 -0.003 0.000 0.281 249 L C -0.107 176.801 176.870 0.063 0.000 1.014 249 L CA -0.197 54.681 54.840 0.064 0.000 0.815 249 L CB 1.421 43.515 42.059 0.059 0.000 1.247 249 L HN 0.868 nan 8.230 nan 0.000 0.421 250 R N 3.187 123.725 120.500 0.063 0.000 2.837 250 R HA 0.653 4.991 4.340 -0.003 0.000 0.271 250 R C 0.613 176.954 176.300 0.068 0.000 0.993 250 R CA -0.318 55.820 56.100 0.064 0.000 0.931 250 R CB 1.643 31.977 30.300 0.056 0.000 1.206 250 R HN 0.783 nan 8.270 nan 0.000 0.474 251 A N 1.002 123.866 122.820 0.075 0.000 1.917 251 A HA -0.205 4.112 4.320 -0.003 0.000 0.219 251 A C 1.822 179.454 177.584 0.080 0.000 1.182 251 A CA 2.260 54.346 52.037 0.083 0.000 0.633 251 A CB -0.672 18.377 19.000 0.083 0.000 0.819 251 A HN 0.769 nan 8.150 nan 0.000 0.448 252 S N 0.778 116.515 115.700 0.062 0.000 2.392 252 S HA -0.232 4.236 4.470 -0.003 0.000 0.232 252 S C 1.379 176.064 174.600 0.141 0.000 1.041 252 S CA 1.585 59.815 58.200 0.050 0.000 1.026 252 S CB -0.582 62.625 63.200 0.013 0.000 0.845 252 S HN 0.666 nan 8.310 nan 0.000 0.465 253 D N 1.438 121.904 120.400 0.110 0.000 2.224 253 D HA 0.030 4.668 4.640 -0.003 0.000 0.205 253 D C 1.630 177.964 176.300 0.056 0.000 0.965 253 D CA 0.696 54.755 54.000 0.098 0.000 0.852 253 D CB -0.192 40.637 40.800 0.048 0.000 0.947 253 D HN 0.398 nan 8.370 nan 0.000 0.494 254 L N 1.318 122.567 121.223 0.043 0.000 2.554 254 L HA -0.026 4.312 4.340 -0.003 0.000 0.226 254 L C 2.243 179.092 176.870 -0.036 0.000 1.137 254 L CA 0.219 55.022 54.840 -0.061 0.000 0.863 254 L CB -0.585 41.435 42.059 -0.064 0.000 0.985 254 L HN 0.175 nan 8.230 nan 0.000 0.451 255 H N -0.823 118.228 119.070 -0.032 0.000 2.543 255 H HA -0.129 4.425 4.556 -0.003 0.000 0.286 255 H C 1.273 176.589 175.328 -0.019 0.000 1.037 255 H CA 1.179 57.223 56.048 -0.007 0.000 1.250 255 H CB -0.088 29.674 29.762 0.001 0.000 1.373 255 H HN 0.290 nan 8.280 nan 0.000 0.580 256 N N 0.639 119.070 118.700 -0.449 0.000 2.322 256 N HA 0.171 4.908 4.740 -0.003 0.000 0.181 256 N C 0.324 175.694 175.510 -0.234 0.000 1.088 256 N CA 0.531 53.336 53.050 -0.408 0.000 0.885 256 N CB 0.392 38.586 38.487 -0.488 0.000 1.013 256 N HN 0.465 nan 8.380 nan 0.000 0.472 257 A N 0.674 123.360 122.820 -0.223 0.000 2.366 257 A HA 0.298 4.616 4.320 -0.003 0.000 0.249 257 A C 0.396 177.922 177.584 -0.096 0.000 1.084 257 A CA -0.187 51.714 52.037 -0.226 0.000 0.794 257 A CB 0.292 19.024 19.000 -0.447 0.000 1.034 257 A HN 0.244 nan 8.150 nan 0.000 0.491 258 K N 0.189 120.548 120.400 -0.068 0.000 2.230 258 K HA 0.342 4.660 4.320 -0.003 0.000 0.253 258 K C 1.407 178.079 176.600 0.118 0.000 1.008 258 K CA 0.597 56.882 56.287 -0.004 0.000 0.910 258 K CB 0.468 32.949 32.500 -0.032 0.000 0.994 258 K HN 0.723 nan 8.250 nan 0.000 0.495 259 A N 1.973 124.832 122.820 0.065 0.000 1.940 259 A HA -0.217 4.101 4.320 -0.003 0.000 0.219 259 A C 1.286 178.867 177.584 -0.006 0.000 1.176 259 A CA 2.199 54.257 52.037 0.035 0.000 0.631 259 A CB -0.766 18.221 19.000 -0.022 0.000 0.814 259 A HN 0.890 nan 8.150 nan 0.000 0.446 260 N N -1.500 117.193 118.700 -0.012 0.000 2.322 260 N HA 0.111 4.849 4.740 -0.003 0.000 0.194 260 N C 0.476 175.966 175.510 -0.034 0.000 1.126 260 N CA -0.086 52.928 53.050 -0.061 0.000 0.845 260 N CB -0.201 38.238 38.487 -0.081 0.000 0.976 260 N HN 0.342 nan 8.380 nan 0.000 0.475 261 M N 0.986 120.627 119.600 0.068 0.000 2.239 261 M HA 0.243 4.720 4.480 -0.003 0.000 0.348 261 M C -0.799 175.582 176.300 0.135 0.000 1.239 261 M CA 0.333 55.671 55.300 0.063 0.000 1.114 261 M CB 0.431 33.031 32.600 -0.001 0.000 1.641 261 M HN 0.023 nan 8.290 nan 0.000 0.453 262 K N 2.535 122.971 120.400 0.059 0.000 2.426 262 K HA 0.641 4.959 4.320 -0.003 0.000 0.251 262 K C -1.650 175.040 176.600 0.149 0.000 0.941 262 K CA -0.552 55.788 56.287 0.087 0.000 0.808 262 K CB 2.300 34.761 32.500 -0.066 0.000 1.265 262 K HN 0.474 nan 8.250 nan 0.000 0.432 263 V N 4.826 124.879 119.914 0.231 0.000 2.347 263 V HA 0.473 4.590 4.120 -0.003 0.000 0.280 263 V C -0.483 175.818 176.094 0.345 0.000 1.021 263 V CA -0.784 61.669 62.300 0.254 0.000 0.847 263 V CB 0.774 32.770 31.823 0.288 0.000 0.990 263 V HN 0.545 nan 8.190 nan 0.000 0.444 264 L N 4.576 125.968 121.223 0.283 0.000 2.330 264 L HA 0.736 5.074 4.340 -0.003 0.000 0.271 264 L C -0.512 176.370 176.870 0.020 0.000 1.013 264 L CA -0.684 54.313 54.840 0.262 0.000 0.816 264 L CB 1.837 44.109 42.059 0.355 0.000 1.287 264 L HN 0.599 nan 8.230 nan 0.000 0.435 265 H N 2.723 121.696 119.070 -0.162 0.000 3.099 265 H HA 0.188 4.742 4.556 -0.004 0.000 0.342 265 H C -2.438 172.737 175.328 -0.254 0.000 1.054 265 H CA -1.263 54.570 56.048 -0.358 0.000 1.328 265 H CB 3.092 32.645 29.762 -0.348 0.000 1.876 265 H HN 0.261 nan 8.280 nan 0.000 0.495 266 P HA -0.036 nan 4.420 nan 0.000 0.225 266 P C 0.098 177.483 177.300 0.141 0.000 1.148 266 P CA 0.426 63.570 63.100 0.073 0.000 0.779 266 P CB 1.002 32.730 31.700 0.047 0.000 0.780 267 L N -2.069 119.280 121.223 0.209 0.000 0.588 267 L HA -0.116 4.221 4.340 -0.003 0.000 0.356 267 L C -2.062 174.830 176.870 0.038 0.000 0.998 267 L CA -0.679 54.132 54.840 -0.048 0.000 1.223 267 L CB -1.663 40.375 42.059 -0.035 0.000 0.010 267 L HN 0.086 nan 8.230 nan 0.000 0.092 268 P HA 0.167 nan 4.420 nan 0.000 0.274 268 P C -1.255 175.900 177.300 -0.241 0.000 1.231 268 P CA -0.283 62.763 63.100 -0.091 0.000 0.790 268 P CB 0.930 32.620 31.700 -0.018 0.000 0.951 269 R N 3.124 123.409 120.500 -0.359 0.000 2.402 269 R HA 0.196 4.534 4.340 -0.003 0.000 0.290 269 R C 0.552 176.750 176.300 -0.171 0.000 1.321 269 R CA -0.483 55.357 56.100 -0.433 0.000 1.283 269 R CB -0.232 29.568 30.300 -0.834 0.000 1.111 269 R HN 0.298 nan 8.270 nan 0.000 0.578 270 V N 0.541 120.415 119.914 -0.065 0.000 2.237 270 V HA -0.143 3.975 4.120 -0.003 0.000 0.245 270 V C 1.234 177.328 176.094 -0.000 0.000 1.046 270 V CA 2.147 64.440 62.300 -0.011 0.000 1.007 270 V CB -0.475 31.367 31.823 0.031 0.000 0.638 270 V HN 0.793 nan 8.190 nan 0.000 0.445 271 D N -0.853 119.562 120.400 0.025 0.000 2.430 271 D HA -0.084 4.554 4.640 -0.003 0.000 0.289 271 D C 1.594 177.921 176.300 0.046 0.000 1.215 271 D CA 0.596 54.618 54.000 0.036 0.000 0.838 271 D CB -0.307 40.529 40.800 0.060 0.000 1.290 271 D HN 0.583 nan 8.370 nan 0.000 0.521 272 E N 1.667 121.899 120.200 0.054 0.000 2.333 272 E HA -0.051 4.296 4.350 -0.003 0.000 0.198 272 E C 0.796 177.418 176.600 0.038 0.000 1.007 272 E CA 0.407 56.844 56.400 0.061 0.000 0.845 272 E CB 0.242 29.989 29.700 0.078 0.000 0.766 272 E HN 0.485 nan 8.360 nan 0.000 0.507 273 I N 1.312 121.873 120.570 -0.014 0.000 2.439 273 I HA 0.369 4.537 4.170 -0.003 0.000 0.285 273 I C -0.228 175.875 176.117 -0.023 0.000 1.021 273 I CA -1.021 60.255 61.300 -0.038 0.000 1.091 273 I CB 1.849 39.743 38.000 -0.177 0.000 1.242 273 I HN -0.047 nan 8.210 nan 0.000 0.439 274 A N 3.978 126.814 122.820 0.026 0.000 2.351 274 A HA 0.276 4.594 4.320 -0.003 0.000 0.257 274 A C 1.292 178.916 177.584 0.068 0.000 1.087 274 A CA -0.085 51.977 52.037 0.042 0.000 0.798 274 A CB 0.365 19.395 19.000 0.050 0.000 1.033 274 A HN 0.798 nan 8.150 nan 0.000 0.488 275 T N 0.789 115.386 114.554 0.071 0.000 2.848 275 T HA -0.189 4.159 4.350 -0.003 0.000 0.269 275 T C 1.144 175.907 174.700 0.106 0.000 1.081 275 T CA 2.348 64.506 62.100 0.097 0.000 1.125 275 T CB -0.486 68.426 68.868 0.073 0.000 0.848 275 T HN 0.901 nan 8.240 nan 0.000 0.503 276 D N 0.260 120.714 120.400 0.091 0.000 2.289 276 D HA 0.012 4.650 4.640 -0.003 0.000 0.207 276 D C 1.842 178.210 176.300 0.113 0.000 0.966 276 D CA 0.186 54.239 54.000 0.090 0.000 0.868 276 D CB -0.724 40.119 40.800 0.071 0.000 0.943 276 D HN 0.286 nan 8.370 nan 0.000 0.514 277 V N 1.353 121.347 119.914 0.134 0.000 2.490 277 V HA -0.212 3.906 4.120 -0.003 0.000 0.250 277 V C 1.397 177.607 176.094 0.194 0.000 1.061 277 V CA 1.877 64.279 62.300 0.170 0.000 1.064 277 V CB -0.590 31.351 31.823 0.196 0.000 0.670 277 V HN 0.075 nan 8.190 nan 0.000 0.461 278 D N 0.202 120.730 120.400 0.214 0.000 2.265 278 D HA -0.156 4.482 4.640 -0.003 0.000 0.208 278 D C 1.962 178.323 176.300 0.102 0.000 0.977 278 D CA 1.183 55.298 54.000 0.192 0.000 0.871 278 D CB -0.162 40.791 40.800 0.254 0.000 0.925 278 D HN 0.417 nan 8.370 nan 0.000 0.485 279 K N -0.178 120.281 120.400 0.098 0.000 2.358 279 K HA 0.087 4.405 4.320 -0.003 0.000 0.200 279 K C 0.507 177.149 176.600 0.070 0.000 1.030 279 K CA -0.060 56.269 56.287 0.070 0.000 1.097 279 K CB 0.812 33.349 32.500 0.062 0.000 0.862 279 K HN 0.175 nan 8.250 nan 0.000 0.534 280 T N -0.954 113.658 114.554 0.097 0.000 2.788 280 T HA 0.138 4.486 4.350 -0.003 0.000 0.287 280 T C -1.503 173.241 174.700 0.074 0.000 1.007 280 T CA -1.423 60.744 62.100 0.112 0.000 1.005 280 T CB 0.825 69.816 68.868 0.206 0.000 1.012 280 T HN -0.133 nan 8.240 nan 0.000 0.530 281 P HA -0.018 nan 4.420 nan 0.000 0.230 281 P C 0.654 177.939 177.300 -0.026 0.000 1.158 281 P CA 1.003 64.068 63.100 -0.058 0.000 0.769 281 P CB -0.201 31.392 31.700 -0.179 0.000 0.807 282 H N -0.082 119.048 119.070 0.099 0.000 2.551 282 H HA 0.297 4.850 4.556 -0.004 0.000 0.266 282 H C 0.977 176.397 175.328 0.153 0.000 0.977 282 H CA 0.002 56.109 56.048 0.099 0.000 1.163 282 H CB -0.142 29.659 29.762 0.066 0.000 1.381 282 H HN 0.103 nan 8.280 nan 0.000 0.581 283 A N 0.544 123.489 122.820 0.208 0.000 2.444 283 A HA -0.001 4.317 4.320 -0.003 0.000 0.273 283 A C 0.085 177.591 177.584 -0.129 0.000 1.136 283 A CA -0.135 51.875 52.037 -0.045 0.000 0.799 283 A CB -0.178 18.692 19.000 -0.216 0.000 1.081 283 A HN 0.746 nan 8.150 nan 0.000 0.509 284 W N 3.449 124.504 121.300 -0.407 0.000 2.055 284 W HA 0.058 4.716 4.660 -0.002 0.000 0.293 284 W C 0.286 176.694 176.519 -0.186 0.000 0.886 284 W CA 0.056 57.258 57.345 -0.239 0.000 1.384 284 W CB 0.245 29.669 29.460 -0.059 0.000 1.068 284 W HN 1.078 nan 8.180 nan 0.000 0.513 285 Y N -1.287 118.948 120.300 -0.108 0.000 2.207 285 Y HA -0.191 4.356 4.550 -0.004 0.000 0.287 285 Y C 1.828 177.592 175.900 -0.227 0.000 1.156 285 Y CA 1.218 59.193 58.100 -0.209 0.000 1.182 285 Y CB -1.739 36.489 38.460 -0.386 0.000 0.979 285 Y HN -0.244 nan 8.280 nan 0.000 0.521 286 F N 0.427 120.315 119.950 -0.104 0.000 2.259 286 F HA -0.060 4.465 4.527 -0.003 0.000 0.298 286 F C 2.206 177.893 175.800 -0.189 0.000 1.088 286 F CA 0.727 58.661 58.000 -0.109 0.000 1.358 286 F CB -0.946 37.965 39.000 -0.149 0.000 1.040 286 F HN 0.067 nan 8.300 nan 0.000 0.505 287 Q N -0.160 119.496 119.800 -0.241 0.000 2.172 287 Q HA -0.158 4.180 4.340 -0.003 0.000 0.200 287 Q C 2.249 178.219 176.000 -0.050 0.000 0.964 287 Q CA 1.072 56.687 55.803 -0.314 0.000 0.855 287 Q CB -0.359 27.825 28.738 -0.923 0.000 0.918 287 Q HN 0.484 nan 8.270 nan 0.000 0.444 288 Q N 0.033 119.835 119.800 0.004 0.000 2.020 288 Q HA -0.204 4.134 4.340 -0.003 0.000 0.202 288 Q C 1.933 178.021 176.000 0.146 0.000 0.982 288 Q CA 1.611 57.516 55.803 0.170 0.000 0.838 288 Q CB -0.229 28.634 28.738 0.208 0.000 0.899 288 Q HN 0.415 nan 8.270 nan 0.000 0.423 289 A N 0.495 123.391 122.820 0.126 0.000 1.908 289 A HA -0.149 4.169 4.320 -0.003 0.000 0.218 289 A C 2.277 179.898 177.584 0.062 0.000 1.181 289 A CA 1.753 53.854 52.037 0.107 0.000 0.627 289 A CB -1.384 17.706 19.000 0.150 0.000 0.818 289 A HN 0.638 nan 8.150 nan 0.000 0.445 290 G N -0.148 108.690 108.800 0.063 0.000 2.450 290 G HA2 -0.264 3.693 3.960 -0.003 0.000 0.220 290 G HA3 -0.264 3.693 3.960 -0.003 0.000 0.220 290 G C 1.254 176.192 174.900 0.063 0.000 1.130 290 G CA 1.034 46.158 45.100 0.040 0.000 0.760 290 G HN 0.543 nan 8.290 nan 0.000 0.557 291 N N 1.101 119.916 118.700 0.191 0.000 2.550 291 N HA -0.028 4.709 4.740 -0.003 0.000 0.186 291 N C 2.218 177.810 175.510 0.137 0.000 1.110 291 N CA 0.849 54.102 53.050 0.338 0.000 0.912 291 N CB -0.402 38.404 38.487 0.532 0.000 0.968 291 N HN 0.310 nan 8.380 nan 0.000 0.448 292 G N 1.461 110.272 108.800 0.019 0.000 2.442 292 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.219 292 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.219 292 G C 1.440 176.208 174.900 -0.220 0.000 1.141 292 G CA 0.284 45.336 45.100 -0.081 0.000 0.763 292 G HN 0.193 nan 8.290 nan 0.000 0.554 293 I N 0.324 120.689 120.570 -0.341 0.000 2.226 293 I HA -0.078 4.090 4.170 -0.003 0.000 0.245 293 I C 2.472 178.224 176.117 -0.608 0.000 1.100 293 I CA 1.048 62.035 61.300 -0.521 0.000 1.374 293 I CB -1.124 36.444 38.000 -0.719 0.000 1.057 293 I HN 0.083 nan 8.210 nan 0.000 0.413 294 F N 1.033 120.929 119.950 -0.089 0.000 2.234 294 F HA 0.061 4.586 4.527 -0.003 0.000 0.296 294 F C 2.605 178.248 175.800 -0.260 0.000 1.089 294 F CA 0.835 58.727 58.000 -0.181 0.000 1.343 294 F CB -1.221 37.630 39.000 -0.250 0.000 1.040 294 F HN -0.017 nan 8.300 nan 0.000 0.498 295 A N 0.539 123.269 122.820 -0.150 0.000 1.902 295 A HA -0.150 4.168 4.320 -0.003 0.000 0.217 295 A C 2.329 179.840 177.584 -0.122 0.000 1.181 295 A CA 1.368 53.322 52.037 -0.140 0.000 0.623 295 A CB -0.510 18.455 19.000 -0.059 0.000 0.818 295 A HN 0.307 nan 8.150 nan 0.000 0.443 296 R N -0.864 119.525 120.500 -0.185 0.000 2.119 296 R HA -0.020 4.318 4.340 -0.003 0.000 0.222 296 R C 2.323 178.569 176.300 -0.088 0.000 1.088 296 R CA 0.973 56.952 56.100 -0.202 0.000 0.984 296 R CB -0.330 29.679 30.300 -0.484 0.000 0.884 296 R HN 0.644 nan 8.270 nan 0.000 0.447 297 Q N 0.821 120.567 119.800 -0.090 0.000 2.061 297 Q HA -0.166 4.172 4.340 -0.003 0.000 0.204 297 Q C 2.274 178.276 176.000 0.003 0.000 0.984 297 Q CA 1.911 57.700 55.803 -0.024 0.000 0.846 297 Q CB -0.194 28.540 28.738 -0.006 0.000 0.902 297 Q HN 0.371 nan 8.270 nan 0.000 0.421 298 A N 0.514 123.326 122.820 -0.013 0.000 1.883 298 A HA -0.211 4.107 4.320 -0.003 0.000 0.217 298 A C 1.993 179.590 177.584 0.022 0.000 1.186 298 A CA 1.325 53.360 52.037 -0.002 0.000 0.624 298 A CB -0.685 18.294 19.000 -0.035 0.000 0.822 298 A HN 0.344 nan 8.150 nan 0.000 0.444 299 L N -0.470 120.767 121.223 0.024 0.000 2.093 299 L HA -0.066 4.272 4.340 -0.003 0.000 0.208 299 L C 2.379 179.290 176.870 0.070 0.000 1.085 299 L CA 1.431 56.303 54.840 0.054 0.000 0.755 299 L CB -0.371 41.729 42.059 0.067 0.000 0.904 299 L HN 0.411 nan 8.230 nan 0.000 0.435 300 L N -1.561 119.707 121.223 0.075 0.000 2.109 300 L HA -0.140 4.198 4.340 -0.003 0.000 0.207 300 L C 2.549 179.459 176.870 0.067 0.000 1.086 300 L CA 1.015 55.902 54.840 0.079 0.000 0.760 300 L CB -0.736 41.376 42.059 0.088 0.000 0.910 300 L HN 0.310 nan 8.230 nan 0.000 0.437 301 A N 0.224 123.080 122.820 0.060 0.000 1.872 301 A HA -0.111 4.207 4.320 -0.003 0.000 0.214 301 A C 2.205 179.839 177.584 0.083 0.000 1.187 301 A CA 1.087 53.161 52.037 0.063 0.000 0.614 301 A CB -0.602 18.427 19.000 0.048 0.000 0.826 301 A HN 0.311 nan 8.150 nan 0.000 0.442 302 L N -0.515 120.755 121.223 0.079 0.000 2.046 302 L HA -0.150 4.188 4.340 -0.003 0.000 0.208 302 L C 2.503 179.458 176.870 0.142 0.000 1.077 302 L CA 1.009 55.911 54.840 0.104 0.000 0.747 302 L CB -0.626 41.481 42.059 0.081 0.000 0.896 302 L HN 0.228 nan 8.230 nan 0.000 0.432 303 V N 0.026 119.990 119.914 0.083 0.000 2.343 303 V HA -0.242 3.876 4.120 -0.003 0.000 0.247 303 V C 2.096 178.187 176.094 -0.005 0.000 1.051 303 V CA 1.612 63.919 62.300 0.011 0.000 1.036 303 V CB -0.205 31.612 31.823 -0.010 0.000 0.654 303 V HN 0.368 nan 8.190 nan 0.000 0.451 304 L N -0.892 120.382 121.223 0.085 0.000 2.585 304 L HA 0.218 4.556 4.340 -0.003 0.000 0.226 304 L C 0.728 177.770 176.870 0.288 0.000 1.113 304 L CA 0.285 55.197 54.840 0.121 0.000 0.876 304 L CB -0.013 42.090 42.059 0.073 0.000 1.072 304 L HN 0.298 nan 8.230 nan 0.000 0.468 305 N N 0.017 118.901 118.700 0.307 0.000 2.314 305 N HA 0.238 4.976 4.740 -0.003 0.000 0.294 305 N C 0.400 175.925 175.510 0.025 0.000 1.029 305 N CA -0.421 52.735 53.050 0.177 0.000 0.845 305 N CB 1.799 40.333 38.487 0.078 0.000 1.321 305 N HN 0.036 nan 8.380 nan 0.000 0.481 306 R N 0.725 120.945 120.500 -0.466 0.000 2.081 306 R HA -0.014 4.324 4.340 -0.003 0.000 0.235 306 R C -0.429 175.634 176.300 -0.395 0.000 1.131 306 R CA 1.050 56.551 56.100 -0.999 0.000 0.960 306 R CB 0.013 29.824 30.300 -0.815 0.000 0.856 306 R HN 0.566 nan 8.270 nan 0.000 0.436 307 D N -0.156 120.119 120.400 -0.209 0.000 2.934 307 D HA 0.256 4.894 4.640 -0.003 0.000 0.230 307 D C -1.545 174.721 176.300 -0.056 0.000 1.204 307 D CA -0.584 53.353 54.000 -0.104 0.000 0.873 307 D CB 2.403 43.148 40.800 -0.092 0.000 1.645 307 D HN -0.159 nan 8.370 nan 0.000 0.502 308 L N 1.777 122.986 121.223 -0.023 0.000 2.404 308 L HA 0.409 4.747 4.340 -0.003 0.000 0.272 308 L C -1.346 175.522 176.870 -0.003 0.000 0.980 308 L CA -0.771 54.066 54.840 -0.006 0.000 0.836 308 L CB 1.770 43.836 42.059 0.011 0.000 1.238 308 L HN 0.213 nan 8.230 nan 0.000 0.408 309 V N 6.508 126.420 119.914 -0.004 0.000 2.239 309 V HA 0.411 4.529 4.120 -0.003 0.000 0.267 309 V C 0.230 176.325 176.094 0.002 0.000 1.056 309 V CA -0.536 61.763 62.300 -0.001 0.000 0.830 309 V CB 0.095 31.915 31.823 -0.004 0.000 1.090 309 V HN 0.740 nan 8.190 nan 0.000 0.459 310 L N 0.000 121.226 121.223 0.005 0.000 2.949 310 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 310 L CA 0.000 54.844 54.840 0.007 0.000 0.813 310 L CB 0.000 42.065 42.059 0.010 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502