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 3h9j_1_D DATA FIRST_RESID 1 DATA SEQUENCE MDYILGRYVK IARYGSGGLV GGGGKEQYVE NLVLWENIIK TAYCFITPSS DATA SEQUENCE YTAALETANI PEKDFSNCFR FLKENFFIIP GEYNNSXXXN RYSRNFLHYQ DATA SEQUENCE SYGANPVLVQ DKLKNAKVVI LGCGGIGNHV SVILATSGIG EIILIDNDQI DATA SEQUENCE ENTNLTRQVL FSEDDVGKNK TEVIKRELLK RNSEISVSEI ALNINDYTDL DATA SEQUENCE HKVPEADIWV VSADHPFNLI NWVNKYCVRA NQPYINAGYV NDIAVFGPLY DATA SEQUENCE VPGKTGCYEC QXXXXXXXXX XKENIDHKIK LINSRFKPAT FAPVNNVAAA DATA SEQUENCE LCAADVIKFI GKYSEPLSLN KRIGIWSDEI KIHSQNMGRS PVCSVCG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.258 176.300 -0.071 0.000 1.140 1 M CA 0.000 55.253 55.300 -0.078 0.000 0.988 1 M CB 0.000 32.507 32.600 -0.155 0.000 1.302 2 D N 1.958 122.285 120.400 -0.121 0.000 2.277 2 D HA 0.623 5.263 4.640 0.000 0.000 0.250 2 D C -1.562 174.612 176.300 -0.210 0.000 1.032 2 D CA 0.434 54.428 54.000 -0.010 0.000 0.947 2 D CB 1.033 41.859 40.800 0.044 0.000 1.159 2 D HN 0.351 nan 8.370 nan 0.000 0.460 3 Y N 0.041 120.485 120.300 0.241 0.000 2.462 3 Y HA 0.530 5.080 4.550 0.000 0.000 0.346 3 Y C -0.137 175.909 175.900 0.244 0.000 0.976 3 Y CA -0.845 57.354 58.100 0.164 0.000 1.044 3 Y CB 2.004 40.514 38.460 0.083 0.000 1.230 3 Y HN 0.148 nan 8.280 nan 0.000 0.455 4 I N 3.297 124.014 120.570 0.245 0.000 2.689 4 I HA 0.376 4.546 4.170 0.000 0.000 0.299 4 I C -1.436 174.763 176.117 0.137 0.000 1.059 4 I CA -1.268 60.163 61.300 0.219 0.000 1.055 4 I CB 1.578 39.663 38.000 0.141 0.000 1.243 4 I HN 0.541 nan 8.210 nan 0.000 0.425 5 L N 6.427 127.737 121.223 0.144 0.000 2.410 5 L HA 0.427 4.767 4.340 0.000 0.000 0.273 5 L C 0.542 177.373 176.870 -0.066 0.000 1.152 5 L CA 0.415 55.283 54.840 0.047 0.000 0.855 5 L CB 0.821 42.926 42.059 0.077 0.000 1.129 5 L HN 0.644 nan 8.230 nan 0.000 0.463 6 G N 4.381 113.047 108.800 -0.224 0.000 2.441 6 G HA2 0.088 4.049 3.960 0.000 0.000 0.243 6 G HA3 0.088 4.049 3.960 0.000 0.000 0.243 6 G C 0.716 175.251 174.900 -0.608 0.000 1.281 6 G CA -0.477 44.249 45.100 -0.622 0.000 0.854 6 G HN 0.755 nan 8.290 nan 0.000 0.560 7 R N 1.131 121.396 120.500 -0.393 0.000 2.189 7 R HA -0.104 4.236 4.340 0.000 0.000 0.223 7 R C 1.785 178.013 176.300 -0.120 0.000 1.092 7 R CA 1.180 57.187 56.100 -0.156 0.000 0.989 7 R CB -0.252 30.050 30.300 0.003 0.000 0.876 7 R HN 0.914 nan 8.270 nan 0.000 0.457 8 Y N -0.493 119.847 120.300 0.066 0.000 2.578 8 Y HA 0.128 4.678 4.550 0.000 0.000 0.297 8 Y C 0.898 176.816 175.900 0.029 0.000 1.176 8 Y CA -0.796 57.338 58.100 0.057 0.000 1.315 8 Y CB -0.728 37.779 38.460 0.078 0.000 1.031 8 Y HN -0.243 nan 8.280 nan 0.000 0.524 9 V N 1.745 121.557 119.914 -0.171 0.000 2.530 9 V HA 0.355 4.475 4.120 0.000 0.000 0.282 9 V C -0.235 175.797 176.094 -0.105 0.000 1.048 9 V CA -0.949 61.255 62.300 -0.160 0.000 0.997 9 V CB 1.280 32.928 31.823 -0.293 0.000 0.987 9 V HN 0.362 nan 8.190 nan 0.000 0.477 10 K N 5.024 125.364 120.400 -0.100 0.000 2.318 10 K HA 0.759 5.079 4.320 0.000 0.000 0.249 10 K C -1.503 175.081 176.600 -0.026 0.000 0.942 10 K CA -0.940 55.327 56.287 -0.034 0.000 0.808 10 K CB 2.070 34.566 32.500 -0.006 0.000 1.189 10 K HN 0.832 nan 8.250 nan 0.000 0.428 11 I N 1.900 122.495 120.570 0.042 0.000 2.582 11 I HA 0.530 4.700 4.170 0.000 0.000 0.292 11 I C -1.289 174.960 176.117 0.220 0.000 1.066 11 I CA -0.547 60.840 61.300 0.145 0.000 1.053 11 I CB 2.279 40.336 38.000 0.094 0.000 1.241 11 I HN 0.739 nan 8.210 nan 0.000 0.421 12 A N 4.581 127.595 122.820 0.324 0.000 2.488 12 A HA 0.764 5.084 4.320 0.000 0.000 0.298 12 A C -0.949 176.741 177.584 0.176 0.000 1.044 12 A CA -0.697 51.481 52.037 0.236 0.000 0.693 12 A CB 1.540 20.593 19.000 0.087 0.000 1.272 12 A HN 0.657 nan 8.150 nan 0.000 0.402 13 R N 1.098 121.652 120.500 0.091 0.000 2.489 13 R HA 0.476 4.816 4.340 0.000 0.000 0.287 13 R C -1.478 174.764 176.300 -0.096 0.000 1.053 13 R CA 0.589 56.537 56.100 -0.253 0.000 1.036 13 R CB -0.132 30.127 30.300 -0.068 0.000 0.966 13 R HN 0.789 nan 8.270 nan 0.000 0.432 14 Y N 4.445 124.525 120.300 -0.366 0.000 2.424 14 Y HA 0.405 4.955 4.550 -0.000 0.000 0.323 14 Y C 0.487 176.259 175.900 -0.215 0.000 1.174 14 Y CA 0.392 58.332 58.100 -0.267 0.000 1.060 14 Y CB 1.395 39.680 38.460 -0.293 0.000 1.314 14 Y HN 0.887 nan 8.280 nan 0.000 0.439 15 G N 2.802 111.204 108.800 -0.663 0.000 2.596 15 G HA2 -0.376 3.584 3.960 0.000 0.000 0.304 15 G HA3 -0.376 3.584 3.960 0.000 0.000 0.304 15 G C 0.962 175.776 174.900 -0.144 0.000 1.189 15 G CA 1.018 45.864 45.100 -0.423 0.000 0.986 15 G HN 1.593 nan 8.290 nan 0.000 0.548 16 S N 0.324 116.033 115.700 0.016 0.000 2.535 16 S HA 0.546 5.016 4.470 0.000 0.000 0.214 16 S C 1.338 175.900 174.600 -0.064 0.000 0.980 16 S CA 0.963 59.147 58.200 -0.026 0.000 0.907 16 S CB 0.762 63.954 63.200 -0.013 0.000 0.790 16 S HN 2.050 nan 8.310 nan 0.000 0.510 17 G N 0.295 109.044 108.800 -0.085 0.000 3.385 17 G HA2 0.666 4.626 3.960 0.000 0.000 0.179 17 G HA3 0.666 4.626 3.960 0.000 0.000 0.179 17 G C -0.090 174.340 174.900 -0.783 0.000 1.433 17 G CA 0.032 44.969 45.100 -0.272 0.000 1.086 17 G HN 0.914 nan 8.290 nan 0.000 0.763 18 G N -1.177 107.092 108.800 -0.884 0.000 2.506 18 G HA2 0.527 4.488 3.960 0.000 0.000 0.292 18 G HA3 0.527 4.488 3.960 0.000 0.000 0.292 18 G C -1.833 172.957 174.900 -0.185 0.000 1.425 18 G CA -0.804 43.620 45.100 -1.128 0.000 0.788 18 G HN 0.563 nan 8.290 nan 0.000 0.490 19 L N -0.035 121.241 121.223 0.090 0.000 2.322 19 L HA 0.728 5.068 4.340 0.000 0.000 0.279 19 L C -0.331 176.754 176.870 0.358 0.000 1.036 19 L CA -1.142 53.831 54.840 0.223 0.000 0.807 19 L CB 1.923 43.997 42.059 0.025 0.000 1.226 19 L HN 0.248 nan 8.230 nan 0.000 0.433 20 V N 1.651 121.722 119.914 0.263 0.000 2.483 20 V HA 0.869 4.989 4.120 0.000 0.000 0.297 20 V C 0.346 176.286 176.094 -0.257 0.000 1.027 20 V CA -0.330 62.002 62.300 0.053 0.000 0.855 20 V CB 0.952 32.886 31.823 0.186 0.000 0.995 20 V HN 1.033 nan 8.190 nan 0.000 0.424 21 G N 3.414 111.971 108.800 -0.406 0.000 2.707 21 G HA2 0.412 4.372 3.960 0.000 0.000 0.686 21 G HA3 0.412 4.372 3.960 0.000 0.000 0.686 21 G C -0.213 174.656 174.900 -0.052 0.000 1.315 21 G CA -0.239 44.631 45.100 -0.383 0.000 0.832 21 G HN 1.483 nan 8.290 nan 0.000 0.573 22 G N -1.238 107.589 108.800 0.045 0.000 2.619 22 G HA2 1.031 4.992 3.960 0.000 0.000 0.296 22 G HA3 1.031 4.992 3.960 0.000 0.000 0.296 22 G C 0.689 175.643 174.900 0.090 0.000 1.334 22 G CA 1.229 46.365 45.100 0.060 0.000 0.934 22 G HN 2.777 nan 8.290 nan 0.000 0.476 23 G N -0.309 108.532 108.800 0.068 0.000 2.568 23 G HA2 0.262 4.222 3.960 0.000 0.000 0.222 23 G HA3 0.262 4.222 3.960 0.000 0.000 0.222 23 G C 1.316 176.262 174.900 0.077 0.000 1.321 23 G CA 0.512 45.656 45.100 0.073 0.000 0.893 23 G HN 1.908 nan 8.290 nan 0.000 0.569 24 G N -0.326 108.521 108.800 0.079 0.000 2.448 24 G HA2 -0.019 3.941 3.960 0.000 0.000 0.219 24 G HA3 -0.019 3.941 3.960 0.000 0.000 0.219 24 G C 1.355 176.298 174.900 0.072 0.000 1.127 24 G CA 1.602 46.749 45.100 0.078 0.000 0.766 24 G HN 0.709 nan 8.290 nan 0.000 0.552 25 K N 0.585 121.033 120.400 0.080 0.000 2.417 25 K HA 0.088 4.408 4.320 0.000 0.000 0.196 25 K C 0.552 177.304 176.600 0.253 0.000 1.023 25 K CA -0.281 56.070 56.287 0.106 0.000 1.122 25 K CB 0.365 32.897 32.500 0.053 0.000 0.850 25 K HN 0.419 nan 8.250 nan 0.000 0.521 26 E N 2.560 122.875 120.200 0.192 0.000 2.585 26 E HA -0.102 4.248 4.350 0.000 0.000 0.252 26 E C -0.569 176.160 176.600 0.215 0.000 0.981 26 E CA 0.362 56.869 56.400 0.177 0.000 0.943 26 E CB 0.474 30.223 29.700 0.082 0.000 0.923 26 E HN 0.019 nan 8.360 nan 0.000 0.486 27 Q N 3.722 123.702 119.800 0.301 0.000 2.307 27 Q HA 0.123 4.463 4.340 0.000 0.000 0.262 27 Q C -0.923 175.288 176.000 0.352 0.000 0.961 27 Q CA -0.685 55.334 55.803 0.359 0.000 0.882 27 Q CB 1.359 30.446 28.738 0.583 0.000 1.264 27 Q HN 0.532 nan 8.270 nan 0.000 0.446 28 Y N 2.870 123.261 120.300 0.151 0.000 2.454 28 Y HA 0.250 4.799 4.550 -0.001 0.000 0.345 28 Y C -0.732 175.230 175.900 0.103 0.000 0.970 28 Y CA -1.140 57.025 58.100 0.108 0.000 1.204 28 Y CB 0.535 39.056 38.460 0.101 0.000 1.122 28 Y HN 0.273 nan 8.280 nan 0.000 0.514 29 V N 7.145 127.077 119.914 0.030 0.000 2.356 29 V HA 0.239 4.359 4.120 0.000 0.000 0.258 29 V C 1.088 176.948 176.094 -0.390 0.000 1.065 29 V CA 0.672 62.884 62.300 -0.148 0.000 0.935 29 V CB -0.055 31.792 31.823 0.039 0.000 1.061 29 V HN 0.909 nan 8.190 nan 0.000 0.484 30 E N 3.655 123.480 120.200 -0.624 0.000 2.274 30 E HA -0.108 4.242 4.350 0.000 0.000 0.194 30 E C 1.038 177.499 176.600 -0.233 0.000 0.996 30 E CA 0.618 56.658 56.400 -0.600 0.000 0.840 30 E CB -0.046 29.322 29.700 -0.554 0.000 0.772 30 E HN 0.692 nan 8.360 nan 0.000 0.491 31 N N 0.598 119.206 118.700 -0.153 0.000 2.419 31 N HA 0.157 4.898 4.740 0.000 0.000 0.264 31 N C 0.759 176.277 175.510 0.014 0.000 1.031 31 N CA -0.262 52.752 53.050 -0.060 0.000 0.951 31 N CB 1.394 39.852 38.487 -0.049 0.000 1.101 31 N HN 0.195 nan 8.380 nan 0.000 0.488 32 L N 6.780 128.024 121.223 0.035 0.000 2.017 32 L HA -0.116 4.224 4.340 0.000 0.000 0.208 32 L C 2.489 179.462 176.870 0.173 0.000 1.073 32 L CA 1.876 56.791 54.840 0.125 0.000 0.745 32 L CB -0.998 41.110 42.059 0.083 0.000 0.894 32 L HN 0.577 nan 8.230 nan 0.000 0.432 33 V N -0.857 119.110 119.914 0.089 0.000 2.332 33 V HA -0.272 3.848 4.120 0.000 0.000 0.248 33 V C 2.522 178.649 176.094 0.054 0.000 1.055 33 V CA 2.739 65.078 62.300 0.065 0.000 1.038 33 V CB -0.901 30.942 31.823 0.034 0.000 0.651 33 V HN 0.499 nan 8.190 nan 0.000 0.450 34 L N -1.419 119.830 121.223 0.043 0.000 2.056 34 L HA -0.087 4.253 4.340 0.000 0.000 0.207 34 L C 2.237 179.116 176.870 0.015 0.000 1.078 34 L CA 2.381 57.221 54.840 -0.001 0.000 0.749 34 L CB -0.760 41.272 42.059 -0.045 0.000 0.901 34 L HN 0.699 nan 8.230 nan 0.000 0.433 35 W N 1.122 122.360 121.300 -0.103 0.000 2.333 35 W HA -0.227 4.433 4.660 0.001 0.000 0.316 35 W C 2.374 178.865 176.519 -0.045 0.000 1.215 35 W CA 2.350 59.644 57.345 -0.084 0.000 1.278 35 W CB -0.274 29.164 29.460 -0.037 0.000 1.154 35 W HN 0.266 nan 8.180 nan 0.000 0.486 36 E N -0.331 119.844 120.200 -0.043 0.000 2.153 36 E HA -0.241 4.109 4.350 0.000 0.000 0.194 36 E C 1.897 178.388 176.600 -0.181 0.000 0.988 36 E CA 1.271 57.539 56.400 -0.219 0.000 0.811 36 E CB -0.436 29.246 29.700 -0.029 0.000 0.746 36 E HN 0.286 nan 8.360 nan 0.000 0.466 37 N N 0.833 119.478 118.700 -0.092 0.000 2.188 37 N HA -0.088 4.652 4.740 0.000 0.000 0.184 37 N C 1.854 177.326 175.510 -0.065 0.000 1.018 37 N CA 0.775 53.794 53.050 -0.051 0.000 0.858 37 N CB -0.090 38.392 38.487 -0.010 0.000 0.989 37 N HN 0.173 nan 8.380 nan 0.000 0.426 38 I N 0.985 121.481 120.570 -0.124 0.000 2.163 38 I HA -0.263 3.907 4.170 0.000 0.000 0.243 38 I C 2.004 178.054 176.117 -0.112 0.000 1.085 38 I CA 0.911 62.145 61.300 -0.110 0.000 1.347 38 I CB -0.201 37.695 38.000 -0.173 0.000 1.044 38 I HN 0.058 nan 8.210 nan 0.000 0.408 39 I N 0.616 121.025 120.570 -0.268 0.000 2.127 39 I HA -0.344 3.826 4.170 0.000 0.000 0.241 39 I C 2.536 178.606 176.117 -0.079 0.000 1.075 39 I CA 1.645 62.794 61.300 -0.252 0.000 1.334 39 I CB -0.457 37.258 38.000 -0.476 0.000 1.040 39 I HN 0.161 nan 8.210 nan 0.000 0.405 40 K N 0.138 120.492 120.400 -0.076 0.000 2.063 40 K HA -0.176 4.144 4.320 0.000 0.000 0.208 40 K C 2.103 178.788 176.600 0.142 0.000 1.048 40 K CA 2.076 58.368 56.287 0.009 0.000 0.928 40 K CB -0.490 32.008 32.500 -0.003 0.000 0.713 40 K HN 0.360 nan 8.250 nan 0.000 0.442 41 T N 1.154 115.800 114.554 0.153 0.000 2.708 41 T HA -0.158 4.192 4.350 0.000 0.000 0.266 41 T C 2.046 176.959 174.700 0.354 0.000 1.037 41 T CA 1.455 63.709 62.100 0.257 0.000 1.146 41 T CB -0.286 68.637 68.868 0.091 0.000 0.865 41 T HN 0.357 nan 8.240 nan 0.000 0.435 42 A N 0.468 123.442 122.820 0.256 0.000 1.933 42 A HA -0.104 4.216 4.320 0.000 0.000 0.218 42 A C 2.078 179.826 177.584 0.275 0.000 1.175 42 A CA 1.414 53.618 52.037 0.278 0.000 0.628 42 A CB -1.081 17.998 19.000 0.132 0.000 0.814 42 A HN 0.550 nan 8.150 nan 0.000 0.444 43 Y N 0.272 120.613 120.300 0.068 0.000 2.241 43 Y HA -0.303 4.247 4.550 0.000 0.000 0.286 43 Y C 2.476 178.376 175.900 -0.001 0.000 1.166 43 Y CA 1.414 59.527 58.100 0.021 0.000 1.203 43 Y CB -0.628 37.825 38.460 -0.013 0.000 0.977 43 Y HN 0.413 nan 8.280 nan 0.000 0.529 44 C N -0.825 118.485 119.300 0.016 0.000 2.448 44 C HA -0.073 4.387 4.460 0.000 0.000 0.280 44 C C 1.955 176.714 174.990 -0.384 0.000 1.398 44 C CA 0.609 59.474 59.018 -0.256 0.000 1.774 44 C CB -1.792 25.716 27.740 -0.386 0.000 1.888 44 C HN 0.469 nan 8.230 nan 0.000 0.519 45 F N -0.409 119.580 119.950 0.065 0.000 2.653 45 F HA 0.338 4.865 4.527 0.000 0.000 0.304 45 F C 1.757 177.569 175.800 0.019 0.000 1.092 45 F CA -0.183 57.865 58.000 0.080 0.000 1.279 45 F CB -0.607 38.476 39.000 0.139 0.000 1.044 45 F HN 0.105 nan 8.300 nan 0.000 0.564 46 I N 0.054 120.661 120.570 0.061 0.000 2.208 46 I HA -0.200 3.970 4.170 0.000 0.000 0.245 46 I C 1.221 177.340 176.117 0.004 0.000 1.097 46 I CA 1.324 62.621 61.300 -0.005 0.000 1.363 46 I CB -0.424 37.503 38.000 -0.122 0.000 1.051 46 I HN 0.109 nan 8.210 nan 0.000 0.413 47 T N -1.255 113.287 114.554 -0.020 0.000 2.867 47 T HA 0.406 4.756 4.350 0.000 0.000 0.282 47 T C -2.519 172.219 174.700 0.063 0.000 1.000 47 T CA -2.294 59.811 62.100 0.008 0.000 1.042 47 T CB 1.335 70.185 68.868 -0.029 0.000 0.973 47 T HN -0.218 nan 8.240 nan 0.000 0.465 48 P HA 0.229 nan 4.420 nan 0.000 0.263 48 P C -0.533 176.855 177.300 0.146 0.000 1.175 48 P CA 0.215 63.405 63.100 0.151 0.000 0.761 48 P CB 0.437 32.195 31.700 0.097 0.000 0.794 49 S N 1.539 117.399 115.700 0.267 0.000 2.537 49 S HA 0.567 5.037 4.470 0.000 0.000 0.270 49 S C -0.511 174.330 174.600 0.402 0.000 1.142 49 S CA -0.588 57.732 58.200 0.199 0.000 0.870 49 S CB 0.797 63.972 63.200 -0.041 0.000 1.112 49 S HN 0.396 nan 8.310 nan 0.000 0.466 50 S N 2.913 118.780 115.700 0.279 0.000 2.632 50 S HA 0.329 4.799 4.470 0.000 0.000 0.267 50 S C 0.844 175.698 174.600 0.424 0.000 1.276 50 S CA -0.346 58.077 58.200 0.372 0.000 0.998 50 S CB 0.276 63.602 63.200 0.211 0.000 0.953 50 S HN 0.914 nan 8.310 nan 0.000 0.547 51 Y N 1.890 122.372 120.300 0.304 0.000 2.128 51 Y HA -0.180 4.370 4.550 -0.000 0.000 0.284 51 Y C 2.776 178.698 175.900 0.038 0.000 1.154 51 Y CA 2.644 60.824 58.100 0.133 0.000 1.149 51 Y CB -1.097 37.244 38.460 -0.197 0.000 0.976 51 Y HN 0.930 nan 8.280 nan 0.000 0.505 52 T N -1.697 112.902 114.554 0.075 0.000 2.737 52 T HA -0.112 4.238 4.350 0.000 0.000 0.265 52 T C 2.126 176.714 174.700 -0.187 0.000 1.038 52 T CA 1.158 63.207 62.100 -0.085 0.000 1.144 52 T CB -1.127 67.757 68.868 0.026 0.000 0.866 52 T HN 0.351 nan 8.240 nan 0.000 0.434 53 A N 1.925 124.686 122.820 -0.098 0.000 1.933 53 A HA 0.293 4.613 4.320 0.000 0.000 0.218 53 A C 2.761 180.214 177.584 -0.218 0.000 1.175 53 A CA 1.945 53.909 52.037 -0.122 0.000 0.628 53 A CB -1.314 17.654 19.000 -0.054 0.000 0.814 53 A HN 0.754 nan 8.150 nan 0.000 0.444 54 A N -0.611 122.047 122.820 -0.269 0.000 1.930 54 A HA 0.101 4.421 4.320 0.000 0.000 0.215 54 A C 2.071 179.276 177.584 -0.632 0.000 1.176 54 A CA 1.432 53.236 52.037 -0.389 0.000 0.632 54 A CB -0.585 18.098 19.000 -0.528 0.000 0.819 54 A HN 0.752 nan 8.150 nan 0.000 0.445 55 L N 0.280 120.847 121.223 -1.094 0.000 2.043 55 L HA -0.202 4.138 4.340 0.000 0.000 0.212 55 L C 2.114 178.540 176.870 -0.740 0.000 1.075 55 L CA 2.742 56.643 54.840 -1.565 0.000 0.752 55 L CB -0.596 40.681 42.059 -1.304 0.000 0.891 55 L HN 0.580 nan 8.230 nan 0.000 0.432 56 E N -1.409 118.515 120.200 -0.459 0.000 2.072 56 E HA -0.176 4.174 4.350 0.000 0.000 0.190 56 E C 1.890 178.358 176.600 -0.220 0.000 0.982 56 E CA 1.521 57.757 56.400 -0.273 0.000 0.803 56 E CB -0.011 29.576 29.700 -0.190 0.000 0.755 56 E HN 0.605 nan 8.360 nan 0.000 0.453 57 T N 0.964 115.384 114.554 -0.223 0.000 2.746 57 T HA -0.034 4.316 4.350 0.000 0.000 0.267 57 T C 0.760 175.396 174.700 -0.106 0.000 1.039 57 T CA 0.861 62.874 62.100 -0.145 0.000 1.142 57 T CB -0.142 68.638 68.868 -0.146 0.000 0.866 57 T HN 0.204 nan 8.240 nan 0.000 0.444 58 A N 2.005 124.741 122.820 -0.139 0.000 2.450 58 A HA 0.368 4.688 4.320 0.000 0.000 0.255 58 A C 0.465 177.999 177.584 -0.083 0.000 1.096 58 A CA -0.369 51.638 52.037 -0.050 0.000 0.778 58 A CB -0.101 18.937 19.000 0.063 0.000 1.031 58 A HN 0.255 nan 8.150 nan 0.000 0.494 59 N N 0.825 119.502 118.700 -0.040 0.000 2.994 59 N HA 0.426 5.166 4.740 0.000 0.000 0.306 59 N C -0.472 175.023 175.510 -0.024 0.000 1.348 59 N CA 0.610 53.633 53.050 -0.045 0.000 1.109 59 N CB -0.277 38.188 38.487 -0.037 0.000 1.415 59 N HN 0.725 nan 8.380 nan 0.000 0.529 60 I N -0.903 119.658 120.570 -0.014 0.000 2.892 60 I HA 0.738 4.908 4.170 0.000 0.000 0.306 60 I C -2.169 173.961 176.117 0.021 0.000 1.078 60 I CA -2.381 58.934 61.300 0.026 0.000 1.032 60 I CB 0.918 38.969 38.000 0.085 0.000 1.229 60 I HN 0.020 nan 8.210 nan 0.000 0.435 61 P HA 0.545 nan 4.420 nan 0.000 0.271 61 P C 1.030 178.379 177.300 0.081 0.000 1.218 61 P CA 0.615 63.738 63.100 0.038 0.000 0.780 61 P CB 0.614 32.337 31.700 0.038 0.000 0.901 62 E N 2.100 122.337 120.200 0.061 0.000 2.070 62 E HA -0.275 4.075 4.350 0.000 0.000 0.197 62 E C 2.160 178.868 176.600 0.179 0.000 1.004 62 E CA 2.711 59.177 56.400 0.109 0.000 0.805 62 E CB -1.742 28.001 29.700 0.072 0.000 0.744 62 E HN 0.540 nan 8.360 nan 0.000 0.451 63 K N 0.087 120.561 120.400 0.124 0.000 2.103 63 K HA -0.076 4.244 4.320 0.000 0.000 0.207 63 K C 2.311 178.986 176.600 0.124 0.000 1.048 63 K CA 2.299 58.656 56.287 0.116 0.000 0.930 63 K CB -1.798 30.747 32.500 0.075 0.000 0.716 63 K HN 0.790 nan 8.250 nan 0.000 0.444 64 D N -0.473 120.000 120.400 0.122 0.000 2.097 64 D HA -0.033 4.607 4.640 0.000 0.000 0.197 64 D C 1.877 178.270 176.300 0.154 0.000 0.984 64 D CA 1.302 55.368 54.000 0.111 0.000 0.826 64 D CB -0.429 40.426 40.800 0.091 0.000 0.973 64 D HN 0.518 nan 8.370 nan 0.000 0.460 65 F N 0.973 120.961 119.950 0.063 0.000 2.102 65 F HA -0.075 4.453 4.527 0.000 0.000 0.298 65 F C 2.860 178.776 175.800 0.194 0.000 1.105 65 F CA 2.060 60.111 58.000 0.085 0.000 1.239 65 F CB -0.303 38.688 39.000 -0.015 0.000 0.991 65 F HN 0.149 nan 8.300 nan 0.000 0.474 66 S N 0.291 116.192 115.700 0.335 0.000 2.359 66 S HA -0.234 4.236 4.470 0.000 0.000 0.224 66 S C 1.962 176.686 174.600 0.207 0.000 1.035 66 S CA 1.795 60.198 58.200 0.338 0.000 1.018 66 S CB -0.517 62.861 63.200 0.296 0.000 0.876 66 S HN 0.485 nan 8.310 nan 0.000 0.448 67 N N 0.816 119.597 118.700 0.136 0.000 2.084 67 N HA -0.061 4.679 4.740 0.000 0.000 0.190 67 N C 1.924 177.486 175.510 0.086 0.000 1.030 67 N CA 1.515 54.623 53.050 0.096 0.000 0.849 67 N CB -1.078 37.447 38.487 0.063 0.000 1.012 67 N HN 0.450 nan 8.380 nan 0.000 0.423 68 C N 0.154 119.474 119.300 0.033 0.000 2.446 68 C HA -0.044 4.416 4.460 0.000 0.000 0.277 68 C C 2.525 177.531 174.990 0.026 0.000 1.275 68 C CA -0.073 58.952 59.018 0.011 0.000 1.727 68 C CB -1.412 26.297 27.740 -0.052 0.000 2.010 68 C HN 0.410 nan 8.230 nan 0.000 0.486 69 F N 1.986 121.787 119.950 -0.249 0.000 2.095 69 F HA -0.161 4.366 4.527 0.000 0.000 0.298 69 F C 2.626 178.333 175.800 -0.156 0.000 1.104 69 F CA 1.684 59.523 58.000 -0.269 0.000 1.232 69 F CB -0.388 38.450 39.000 -0.269 0.000 0.987 69 F HN 0.094 nan 8.300 nan 0.000 0.475 70 R N -0.747 119.758 120.500 0.008 0.000 2.081 70 R HA -0.175 4.165 4.340 0.000 0.000 0.235 70 R C 2.294 178.502 176.300 -0.153 0.000 1.131 70 R CA 1.763 57.803 56.100 -0.100 0.000 0.960 70 R CB -1.029 29.298 30.300 0.046 0.000 0.856 70 R HN 0.441 nan 8.270 nan 0.000 0.436 71 F N 1.703 121.554 119.950 -0.166 0.000 2.095 71 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 71 F C 1.887 177.566 175.800 -0.202 0.000 1.104 71 F CA 1.525 59.437 58.000 -0.145 0.000 1.232 71 F CB -0.211 38.758 39.000 -0.050 0.000 0.987 71 F HN -0.105 nan 8.300 nan 0.000 0.475 72 L N 0.239 121.407 121.223 -0.092 0.000 2.056 72 L HA -0.203 4.137 4.340 0.000 0.000 0.207 72 L C 2.607 179.202 176.870 -0.458 0.000 1.078 72 L CA 1.712 56.446 54.840 -0.178 0.000 0.749 72 L CB -0.732 41.294 42.059 -0.054 0.000 0.901 72 L HN 0.132 nan 8.230 nan 0.000 0.433 73 K N 0.391 120.421 120.400 -0.617 0.000 2.026 73 K HA -0.209 4.111 4.320 0.000 0.000 0.208 73 K C 1.981 178.272 176.600 -0.515 0.000 1.048 73 K CA 1.535 57.463 56.287 -0.598 0.000 0.929 73 K CB 0.009 32.021 32.500 -0.813 0.000 0.713 73 K HN 0.272 nan 8.250 nan 0.000 0.439 74 E N 0.042 119.895 120.200 -0.579 0.000 2.153 74 E HA -0.142 4.208 4.350 0.000 0.000 0.194 74 E C 1.285 177.187 176.600 -1.163 0.000 0.988 74 E CA 0.822 56.810 56.400 -0.686 0.000 0.811 74 E CB 0.055 29.461 29.700 -0.490 0.000 0.746 74 E HN 0.357 nan 8.360 nan 0.000 0.466 75 N N -0.173 117.801 118.700 -1.210 0.000 2.336 75 N HA -0.008 4.732 4.740 0.000 0.000 0.189 75 N C -0.426 174.317 175.510 -1.278 0.000 1.113 75 N CA 0.230 52.399 53.050 -1.469 0.000 0.858 75 N CB 0.459 37.776 38.487 -1.950 0.000 0.970 75 N HN 0.058 nan 8.380 nan 0.000 0.471 76 F N -1.265 118.362 119.950 -0.538 0.000 3.057 76 F HA -0.236 4.291 4.527 0.000 0.000 0.287 76 F C 0.688 176.479 175.800 -0.015 0.000 0.834 76 F CA -0.203 57.664 58.000 -0.221 0.000 1.147 76 F CB -2.887 36.044 39.000 -0.116 0.000 1.245 76 F HN -0.018 nan 8.300 nan 0.000 0.509 77 F N 0.355 120.320 119.950 0.026 0.000 2.206 77 F HA 0.116 4.642 4.527 -0.000 0.000 0.298 77 F C 1.754 177.513 175.800 -0.068 0.000 1.090 77 F CA 0.594 58.598 58.000 0.006 0.000 1.323 77 F CB -0.363 38.599 39.000 -0.064 0.000 1.028 77 F HN 0.172 nan 8.300 nan 0.000 0.492 78 I N -0.167 120.421 120.570 0.031 0.000 2.493 78 I HA 0.582 4.752 4.170 0.000 0.000 0.298 78 I C -0.423 175.706 176.117 0.020 0.000 0.998 78 I CA -1.166 60.094 61.300 -0.067 0.000 1.137 78 I CB 1.986 39.767 38.000 -0.365 0.000 1.310 78 I HN -0.004 nan 8.210 nan 0.000 0.445 79 I N 1.897 122.531 120.570 0.107 0.000 3.042 79 I HA 0.723 4.893 4.170 0.000 0.000 0.310 79 I C -2.798 173.329 176.117 0.015 0.000 1.117 79 I CA -2.857 58.522 61.300 0.132 0.000 1.003 79 I CB 1.968 40.094 38.000 0.210 0.000 1.228 79 I HN 0.275 nan 8.210 nan 0.000 0.443 80 P HA 0.060 nan 4.420 nan 0.000 0.262 80 P C 0.888 177.932 177.300 -0.427 0.000 1.182 80 P CA 0.329 63.047 63.100 -0.636 0.000 0.761 80 P CB 0.833 31.933 31.700 -1.000 0.000 0.795 81 G N 3.559 112.181 108.800 -0.297 0.000 2.450 81 G HA2 -0.280 3.680 3.960 0.000 0.000 0.220 81 G HA3 -0.280 3.680 3.960 0.000 0.000 0.220 81 G C 1.101 175.973 174.900 -0.047 0.000 1.130 81 G CA 0.574 45.617 45.100 -0.096 0.000 0.760 81 G HN 0.670 nan 8.290 nan 0.000 0.557 82 E N -0.415 119.722 120.200 -0.105 0.000 2.209 82 E HA -0.210 4.140 4.350 0.000 0.000 0.196 82 E C 1.583 178.302 176.600 0.198 0.000 0.993 82 E CA 0.963 57.376 56.400 0.020 0.000 0.819 82 E CB -0.468 29.232 29.700 0.000 0.000 0.745 82 E HN 0.501 nan 8.360 nan 0.000 0.477 83 Y N 0.949 121.257 120.300 0.013 0.000 2.632 83 Y HA 0.168 4.718 4.550 -0.000 0.000 0.301 83 Y C 0.589 176.544 175.900 0.090 0.000 1.172 83 Y CA -0.428 57.688 58.100 0.028 0.000 1.328 83 Y CB -0.941 37.524 38.460 0.009 0.000 1.016 83 Y HN 0.057 nan 8.280 nan 0.000 0.529 84 N N 0.387 119.229 118.700 0.237 0.000 2.456 84 N HA 0.133 4.873 4.740 0.000 0.000 0.296 84 N C -0.352 175.271 175.510 0.189 0.000 1.102 84 N CA -0.314 52.861 53.050 0.208 0.000 0.924 84 N CB 0.427 39.002 38.487 0.148 0.000 1.186 84 N HN -0.030 nan 8.380 nan 0.000 0.492 85 N N 0.352 119.167 118.700 0.191 0.000 2.686 85 N HA -0.230 4.510 4.740 0.000 0.000 0.261 85 N C -1.431 174.177 175.510 0.163 0.000 1.001 85 N CA 1.172 54.305 53.050 0.138 0.000 0.764 85 N CB -0.692 37.843 38.487 0.080 0.000 0.898 85 N HN 0.578 nan 8.380 nan 0.000 0.544 91 R N 1.700 121.974 120.500 -0.376 0.000 2.148 91 R HA -0.018 4.322 4.340 0.000 0.000 0.227 91 R C 0.122 176.176 176.300 -0.410 0.000 1.103 91 R CA 1.274 57.111 56.100 -0.438 0.000 0.983 91 R CB -0.285 29.661 30.300 -0.590 0.000 0.874 91 R HN 0.430 nan 8.270 nan 0.000 0.451 92 Y N 2.028 122.245 120.300 -0.139 0.000 2.470 92 Y HA 0.138 4.688 4.550 0.000 0.000 0.284 92 Y C 2.366 178.135 175.900 -0.217 0.000 1.188 92 Y CA 0.050 58.104 58.100 -0.076 0.000 1.269 92 Y CB 0.094 38.636 38.460 0.137 0.000 1.094 92 Y HN 0.229 nan 8.280 nan 0.000 0.518 93 S N 0.274 115.814 115.700 -0.267 0.000 2.400 93 S HA -0.215 4.255 4.470 0.000 0.000 0.232 93 S C 2.067 176.661 174.600 -0.010 0.000 1.025 93 S CA 0.939 58.964 58.200 -0.291 0.000 0.993 93 S CB -0.027 63.044 63.200 -0.213 0.000 0.808 93 S HN 0.337 nan 8.310 nan 0.000 0.478 94 R N 1.665 122.176 120.500 0.017 0.000 2.090 94 R HA 0.128 4.468 4.340 0.000 0.000 0.228 94 R C 2.092 178.419 176.300 0.043 0.000 1.110 94 R CA 1.368 57.497 56.100 0.048 0.000 0.973 94 R CB -1.366 28.948 30.300 0.023 0.000 0.869 94 R HN 0.662 nan 8.270 nan 0.000 0.440 95 N N 0.214 118.939 118.700 0.042 0.000 2.223 95 N HA -0.124 4.616 4.740 0.000 0.000 0.185 95 N C 1.484 176.771 175.510 -0.372 0.000 1.016 95 N CA 0.730 53.675 53.050 -0.175 0.000 0.863 95 N CB -0.188 38.269 38.487 -0.050 0.000 0.983 95 N HN 0.010 nan 8.380 nan 0.000 0.429 96 F N 1.561 121.385 119.950 -0.210 0.000 2.120 96 F HA -0.145 4.382 4.527 0.000 0.000 0.300 96 F C 2.045 177.801 175.800 -0.074 0.000 1.095 96 F CA 0.920 58.882 58.000 -0.062 0.000 1.249 96 F CB -0.760 38.285 39.000 0.074 0.000 0.995 96 F HN 0.035 nan 8.300 nan 0.000 0.480 97 L N -1.171 120.153 121.223 0.167 0.000 2.131 97 L HA -0.250 4.090 4.340 0.000 0.000 0.210 97 L C 2.472 179.285 176.870 -0.096 0.000 1.092 97 L CA 1.686 56.629 54.840 0.171 0.000 0.759 97 L CB -0.913 41.302 42.059 0.259 0.000 0.903 97 L HN 0.220 nan 8.230 nan 0.000 0.435 98 H N -0.389 118.535 119.070 -0.243 0.000 2.326 98 H HA -0.197 4.359 4.556 -0.000 0.000 0.301 98 H C 2.109 177.316 175.328 -0.201 0.000 1.081 98 H CA 1.940 57.833 56.048 -0.258 0.000 1.334 98 H CB -0.165 29.424 29.762 -0.288 0.000 1.385 98 H HN 0.188 nan 8.280 nan 0.000 0.504 99 Y N 0.878 120.925 120.300 -0.421 0.000 2.200 99 Y HA -0.151 4.399 4.550 -0.000 0.000 0.290 99 Y C 2.806 178.458 175.900 -0.413 0.000 1.137 99 Y CA 1.210 58.912 58.100 -0.664 0.000 1.163 99 Y CB -1.033 37.003 38.460 -0.706 0.000 0.988 99 Y HN 0.336 nan 8.280 nan 0.000 0.518 100 Q N 0.101 119.821 119.800 -0.134 0.000 2.096 100 Q HA -0.242 4.098 4.340 0.000 0.000 0.208 100 Q C 2.462 178.367 176.000 -0.158 0.000 0.993 100 Q CA 2.511 58.290 55.803 -0.040 0.000 0.862 100 Q CB -0.475 28.396 28.738 0.222 0.000 0.915 100 Q HN 0.605 nan 8.270 nan 0.000 0.416 101 S N -0.581 114.807 115.700 -0.520 0.000 2.465 101 S HA -0.173 4.297 4.470 0.000 0.000 0.241 101 S C 1.283 175.599 174.600 -0.473 0.000 1.000 101 S CA 0.959 58.709 58.200 -0.750 0.000 0.964 101 S CB -0.287 62.268 63.200 -1.075 0.000 0.763 101 S HN 0.406 nan 8.310 nan 0.000 0.512 102 Y N 1.563 121.694 120.300 -0.282 0.000 2.468 102 Y HA 0.422 4.972 4.550 -0.000 0.000 0.268 102 Y C 1.801 177.248 175.900 -0.756 0.000 1.177 102 Y CA -0.220 57.734 58.100 -0.244 0.000 1.265 102 Y CB 0.056 38.475 38.460 -0.068 0.000 1.103 102 Y HN 0.408 nan 8.280 nan 0.000 0.522 103 G N 0.199 108.443 108.800 -0.926 0.000 2.137 103 G HA2 -0.151 3.809 3.960 0.000 0.000 0.237 103 G HA3 -0.151 3.809 3.960 0.000 0.000 0.237 103 G C 0.202 174.770 174.900 -0.553 0.000 1.002 103 G CA 0.053 44.343 45.100 -1.349 0.000 0.702 103 G HN 0.606 nan 8.290 nan 0.000 0.515 104 A N -0.586 122.004 122.820 -0.383 0.000 2.269 104 A HA 0.759 5.079 4.320 0.000 0.000 0.327 104 A C 0.342 177.525 177.584 -0.667 0.000 1.112 104 A CA -0.324 51.474 52.037 -0.398 0.000 0.865 104 A CB 0.767 19.583 19.000 -0.306 0.000 1.227 104 A HN 0.512 nan 8.150 nan 0.000 0.498 105 N N 1.070 119.241 118.700 -0.881 0.000 2.420 105 N HA 0.234 4.974 4.740 0.000 0.000 0.249 105 N C -1.836 173.286 175.510 -0.646 0.000 1.033 105 N CA -2.114 50.273 53.050 -1.104 0.000 0.944 105 N CB 1.263 39.186 38.487 -0.940 0.000 1.113 105 N HN 0.230 nan 8.380 nan 0.000 0.502 106 P HA -0.121 nan 4.420 nan 0.000 0.220 106 P C 1.430 178.204 177.300 -0.877 0.000 1.148 106 P CA 0.570 63.220 63.100 -0.750 0.000 0.803 106 P CB 0.603 31.717 31.700 -0.978 0.000 0.782 107 V N -0.012 119.571 119.914 -0.551 0.000 2.427 107 V HA -0.193 3.927 4.120 0.000 0.000 0.248 107 V C 2.671 178.624 176.094 -0.234 0.000 1.051 107 V CA 1.474 63.619 62.300 -0.258 0.000 1.048 107 V CB -0.957 30.834 31.823 -0.054 0.000 0.666 107 V HN 0.025 nan 8.190 nan 0.000 0.456 108 L N -1.101 119.948 121.223 -0.289 0.000 2.072 108 L HA -0.095 4.245 4.340 0.000 0.000 0.205 108 L C 2.438 179.131 176.870 -0.295 0.000 1.079 108 L CA 0.933 55.623 54.840 -0.249 0.000 0.752 108 L CB -0.679 41.234 42.059 -0.244 0.000 0.906 108 L HN 0.179 nan 8.230 nan 0.000 0.436 109 V N -0.585 119.071 119.914 -0.430 0.000 2.295 109 V HA -0.277 3.843 4.120 0.000 0.000 0.246 109 V C 2.604 178.426 176.094 -0.454 0.000 1.049 109 V CA 1.545 63.526 62.300 -0.531 0.000 1.024 109 V CB -0.554 30.670 31.823 -0.999 0.000 0.648 109 V HN 0.458 nan 8.190 nan 0.000 0.447 110 Q N -0.391 119.159 119.800 -0.416 0.000 2.135 110 Q HA -0.252 4.088 4.340 0.000 0.000 0.204 110 Q C 2.041 177.944 176.000 -0.162 0.000 0.981 110 Q CA 2.019 57.676 55.803 -0.243 0.000 0.856 110 Q CB -0.472 28.221 28.738 -0.074 0.000 0.902 110 Q HN 0.684 nan 8.270 nan 0.000 0.425 111 D N -0.036 120.281 120.400 -0.138 0.000 2.183 111 D HA -0.062 4.579 4.640 0.000 0.000 0.203 111 D C 1.657 177.896 176.300 -0.101 0.000 0.969 111 D CA 0.794 54.741 54.000 -0.088 0.000 0.842 111 D CB 0.255 41.014 40.800 -0.069 0.000 0.957 111 D HN 0.092 nan 8.370 nan 0.000 0.484 112 K N -0.174 120.141 120.400 -0.142 0.000 2.057 112 K HA -0.093 4.227 4.320 0.000 0.000 0.207 112 K C 2.164 178.695 176.600 -0.115 0.000 1.049 112 K CA 0.690 56.896 56.287 -0.135 0.000 0.931 112 K CB -0.107 32.290 32.500 -0.172 0.000 0.714 112 K HN 0.243 nan 8.250 nan 0.000 0.440 113 L N 1.026 122.167 121.223 -0.137 0.000 2.027 113 L HA -0.160 4.180 4.340 0.000 0.000 0.206 113 L C 2.603 179.432 176.870 -0.069 0.000 1.074 113 L CA 1.212 55.989 54.840 -0.104 0.000 0.745 113 L CB -0.399 41.575 42.059 -0.143 0.000 0.898 113 L HN 0.140 nan 8.230 nan 0.000 0.433 114 K N 0.085 120.439 120.400 -0.076 0.000 2.211 114 K HA -0.158 4.162 4.320 0.000 0.000 0.204 114 K C 1.277 177.871 176.600 -0.011 0.000 1.047 114 K CA 1.154 57.422 56.287 -0.032 0.000 0.935 114 K CB 0.066 32.556 32.500 -0.017 0.000 0.728 114 K HN 0.347 nan 8.250 nan 0.000 0.452 115 N N -0.078 118.607 118.700 -0.023 0.000 2.236 115 N HA 0.066 4.806 4.740 0.000 0.000 0.196 115 N C -0.375 175.133 175.510 -0.004 0.000 1.114 115 N CA 0.070 53.113 53.050 -0.012 0.000 0.859 115 N CB 0.888 39.361 38.487 -0.023 0.000 0.982 115 N HN 0.108 nan 8.380 nan 0.000 0.493 116 A N 0.873 123.691 122.820 -0.002 0.000 2.304 116 A HA 0.392 4.712 4.320 0.000 0.000 0.271 116 A C 0.256 177.867 177.584 0.045 0.000 1.091 116 A CA -0.226 51.824 52.037 0.020 0.000 0.812 116 A CB 0.952 19.964 19.000 0.020 0.000 1.056 116 A HN 0.064 nan 8.150 nan 0.000 0.489 117 K N 1.204 121.646 120.400 0.070 0.000 2.376 117 K HA 0.593 4.914 4.320 0.000 0.000 0.257 117 K C -1.853 174.818 176.600 0.118 0.000 0.939 117 K CA -0.398 55.940 56.287 0.085 0.000 0.809 117 K CB 1.655 34.209 32.500 0.089 0.000 1.121 117 K HN 0.439 nan 8.250 nan 0.000 0.425 118 V N 4.232 124.209 119.914 0.104 0.000 2.487 118 V HA 0.298 4.418 4.120 0.000 0.000 0.298 118 V C -0.412 175.731 176.094 0.082 0.000 1.028 118 V CA -1.034 61.340 62.300 0.123 0.000 0.860 118 V CB 1.746 33.635 31.823 0.110 0.000 0.991 118 V HN 0.502 nan 8.190 nan 0.000 0.427 119 V N 6.042 126.008 119.914 0.087 0.000 2.432 119 V HA 0.345 4.465 4.120 0.000 0.000 0.271 119 V C 0.088 176.145 176.094 -0.062 0.000 1.046 119 V CA -0.294 61.960 62.300 -0.078 0.000 0.945 119 V CB 1.322 32.907 31.823 -0.396 0.000 0.992 119 V HN 0.579 nan 8.190 nan 0.000 0.471 120 I N 6.668 127.196 120.570 -0.070 0.000 2.310 120 I HA 0.240 4.411 4.170 0.000 0.000 0.287 120 I C -0.161 175.898 176.117 -0.096 0.000 1.073 120 I CA -0.327 60.947 61.300 -0.042 0.000 1.216 120 I CB 1.051 39.047 38.000 -0.007 0.000 1.415 120 I HN 0.429 nan 8.210 nan 0.000 0.480 121 L N 6.812 127.963 121.223 -0.119 0.000 2.315 121 L HA 0.654 4.994 4.340 0.000 0.000 0.278 121 L C 0.345 177.171 176.870 -0.073 0.000 1.088 121 L CA 0.349 55.094 54.840 -0.158 0.000 0.899 121 L CB 0.344 42.255 42.059 -0.248 0.000 1.277 121 L HN 0.782 nan 8.230 nan 0.000 0.431 122 G N 3.028 111.800 108.800 -0.047 0.000 3.152 122 G HA2 -0.138 3.822 3.960 0.000 0.000 0.666 122 G HA3 -0.138 3.822 3.960 0.000 0.000 0.666 122 G C -0.244 174.668 174.900 0.021 0.000 1.205 122 G CA -0.456 44.642 45.100 -0.004 0.000 1.178 122 G HN 0.563 nan 8.290 nan 0.000 0.510 123 C N 3.198 122.524 119.300 0.043 0.000 2.306 123 C HA 0.635 5.095 4.460 0.000 0.000 0.341 123 C C 1.901 176.957 174.990 0.110 0.000 1.381 123 C CA 0.100 59.163 59.018 0.074 0.000 1.784 123 C CB -1.073 26.725 27.740 0.097 0.000 2.555 123 C HN 1.081 nan 8.230 nan 0.000 0.565 124 G N 0.748 109.601 108.800 0.087 0.000 2.783 124 G HA2 0.425 4.385 3.960 0.000 0.000 0.182 124 G HA3 0.425 4.385 3.960 0.000 0.000 0.182 124 G C 1.291 176.230 174.900 0.065 0.000 1.516 124 G CA 0.541 45.701 45.100 0.101 0.000 1.079 124 G HN 0.388 nan 8.290 nan 0.000 0.573 125 G N -0.415 108.440 108.800 0.091 0.000 2.421 125 G HA2 -0.151 3.809 3.960 0.000 0.000 0.216 125 G HA3 -0.151 3.809 3.960 0.000 0.000 0.216 125 G C 1.609 176.566 174.900 0.096 0.000 1.171 125 G CA 1.026 46.173 45.100 0.080 0.000 0.775 125 G HN 0.320 nan 8.290 nan 0.000 0.543 126 I N 1.661 122.299 120.570 0.113 0.000 2.163 126 I HA -0.053 4.117 4.170 0.000 0.000 0.240 126 I C 3.122 179.291 176.117 0.086 0.000 1.081 126 I CA 1.427 62.788 61.300 0.101 0.000 1.353 126 I CB -1.640 36.421 38.000 0.102 0.000 1.054 126 I HN 0.241 nan 8.210 nan 0.000 0.407 127 G N 1.316 110.154 108.800 0.063 0.000 2.440 127 G HA2 -0.293 3.667 3.960 0.000 0.000 0.218 127 G HA3 -0.293 3.667 3.960 0.000 0.000 0.218 127 G C 1.557 176.468 174.900 0.019 0.000 1.154 127 G CA 0.697 45.823 45.100 0.042 0.000 0.767 127 G HN 0.373 nan 8.290 nan 0.000 0.552 128 N N -0.077 118.614 118.700 -0.015 0.000 2.018 128 N HA -0.142 4.598 4.740 0.000 0.000 0.196 128 N C 1.916 177.375 175.510 -0.085 0.000 1.043 128 N CA 1.347 54.329 53.050 -0.114 0.000 0.856 128 N CB -0.377 37.973 38.487 -0.229 0.000 1.042 128 N HN 0.432 nan 8.380 nan 0.000 0.423 129 H N 0.126 119.149 119.070 -0.078 0.000 2.363 129 H HA -0.009 4.547 4.556 0.000 0.000 0.301 129 H C 2.242 177.552 175.328 -0.030 0.000 1.074 129 H CA 0.821 56.834 56.048 -0.058 0.000 1.354 129 H CB 0.180 29.910 29.762 -0.053 0.000 1.397 129 H HN 0.024 nan 8.280 nan 0.000 0.516 130 V N 1.128 121.102 119.914 0.100 0.000 2.261 130 V HA -0.272 3.848 4.120 0.000 0.000 0.246 130 V C 2.813 178.932 176.094 0.041 0.000 1.047 130 V CA 2.064 64.403 62.300 0.065 0.000 1.015 130 V CB -0.714 31.149 31.823 0.066 0.000 0.642 130 V HN 0.534 nan 8.190 nan 0.000 0.446 131 S N 0.492 116.208 115.700 0.027 0.000 2.400 131 S HA -0.177 4.293 4.470 0.000 0.000 0.232 131 S C 1.922 176.526 174.600 0.006 0.000 1.025 131 S CA 1.801 60.012 58.200 0.019 0.000 0.993 131 S CB -0.758 62.449 63.200 0.012 0.000 0.808 131 S HN 0.388 nan 8.310 nan 0.000 0.478 132 V N 2.094 121.992 119.914 -0.027 0.000 2.295 132 V HA -0.120 4.001 4.120 0.000 0.000 0.246 132 V C 2.516 178.610 176.094 -0.001 0.000 1.049 132 V CA 1.824 64.101 62.300 -0.037 0.000 1.024 132 V CB -1.063 30.698 31.823 -0.103 0.000 0.648 132 V HN 0.485 nan 8.190 nan 0.000 0.447 133 I N -0.079 120.496 120.570 0.009 0.000 2.179 133 I HA -0.230 3.940 4.170 0.000 0.000 0.242 133 I C 2.481 178.632 176.117 0.056 0.000 1.088 133 I CA 1.673 62.993 61.300 0.033 0.000 1.357 133 I CB -0.413 37.608 38.000 0.036 0.000 1.051 133 I HN 0.238 nan 8.210 nan 0.000 0.409 134 L N 0.559 121.816 121.223 0.055 0.000 2.017 134 L HA -0.216 4.125 4.340 0.000 0.000 0.208 134 L C 2.935 179.848 176.870 0.071 0.000 1.073 134 L CA 1.421 56.300 54.840 0.066 0.000 0.745 134 L CB -0.909 41.189 42.059 0.064 0.000 0.894 134 L HN 0.259 nan 8.230 nan 0.000 0.432 135 A N 0.626 123.484 122.820 0.063 0.000 1.865 135 A HA -0.260 4.060 4.320 0.000 0.000 0.217 135 A C 2.409 180.062 177.584 0.115 0.000 1.191 135 A CA 2.711 54.792 52.037 0.074 0.000 0.623 135 A CB -1.198 17.832 19.000 0.051 0.000 0.826 135 A HN 0.538 nan 8.150 nan 0.000 0.444 136 T N -3.450 111.169 114.554 0.108 0.000 3.035 136 T HA 0.006 4.356 4.350 0.000 0.000 0.268 136 T C 1.669 176.528 174.700 0.265 0.000 1.109 136 T CA 1.532 63.722 62.100 0.150 0.000 1.119 136 T CB -0.230 68.687 68.868 0.083 0.000 0.900 136 T HN 0.223 nan 8.240 nan 0.000 0.503 137 S N 0.401 116.219 115.700 0.195 0.000 2.528 137 S HA 0.420 4.890 4.470 0.000 0.000 0.219 137 S C 1.684 176.273 174.600 -0.018 0.000 0.985 137 S CA 0.410 58.711 58.200 0.169 0.000 0.914 137 S CB -0.176 63.099 63.200 0.125 0.000 0.776 137 S HN 0.983 nan 8.310 nan 0.000 0.526 138 G N 1.410 110.249 108.800 0.065 0.000 2.144 138 G HA2 -0.173 3.787 3.960 0.000 0.000 0.218 138 G HA3 -0.173 3.787 3.960 0.000 0.000 0.218 138 G C 0.041 174.917 174.900 -0.040 0.000 0.988 138 G CA -0.599 44.475 45.100 -0.044 0.000 0.659 138 G HN 0.391 nan 8.290 nan 0.000 0.522 139 I N 2.091 122.663 120.570 0.004 0.000 2.845 139 I HA 0.051 4.221 4.170 0.000 0.000 0.290 139 I C 2.027 178.165 176.117 0.036 0.000 1.202 139 I CA 1.497 62.809 61.300 0.019 0.000 1.406 139 I CB 0.245 38.272 38.000 0.044 0.000 1.383 139 I HN 0.188 nan 8.210 nan 0.000 0.549 140 G N 6.855 115.671 108.800 0.027 0.000 2.422 140 G HA2 -0.133 3.827 3.960 0.000 0.000 0.218 140 G HA3 -0.133 3.827 3.960 0.000 0.000 0.218 140 G C 0.558 175.484 174.900 0.042 0.000 1.146 140 G CA 0.250 45.373 45.100 0.037 0.000 0.769 140 G HN 0.683 nan 8.290 nan 0.000 0.547 141 E N -0.545 119.680 120.200 0.042 0.000 2.241 141 E HA 0.538 4.888 4.350 0.000 0.000 0.263 141 E C -1.377 175.250 176.600 0.045 0.000 0.882 141 E CA -0.429 55.996 56.400 0.042 0.000 0.769 141 E CB 2.389 32.115 29.700 0.042 0.000 1.185 141 E HN 0.077 nan 8.360 nan 0.000 0.415 142 I N 4.083 124.675 120.570 0.038 0.000 2.436 142 I HA 0.368 4.538 4.170 0.000 0.000 0.289 142 I C -0.806 175.321 176.117 0.017 0.000 1.010 142 I CA -0.803 60.517 61.300 0.033 0.000 1.098 142 I CB 1.441 39.462 38.000 0.034 0.000 1.266 142 I HN 0.376 nan 8.210 nan 0.000 0.434 143 I N 7.158 127.730 120.570 0.003 0.000 2.330 143 I HA 0.339 4.509 4.170 0.000 0.000 0.289 143 I C -0.477 175.614 176.117 -0.045 0.000 1.001 143 I CA -0.239 61.047 61.300 -0.023 0.000 1.193 143 I CB 1.011 38.987 38.000 -0.040 0.000 1.345 143 I HN 0.269 nan 8.210 nan 0.000 0.461 144 L N 7.356 128.560 121.223 -0.032 0.000 2.275 144 L HA 0.569 4.909 4.340 0.000 0.000 0.288 144 L C -0.457 176.381 176.870 -0.053 0.000 1.046 144 L CA -0.300 54.522 54.840 -0.030 0.000 0.805 144 L CB 0.626 42.686 42.059 0.003 0.000 1.193 144 L HN 0.482 nan 8.230 nan 0.000 0.426 145 I N 3.269 123.794 120.570 -0.077 0.000 2.418 145 I HA 0.526 4.696 4.170 0.000 0.000 0.287 145 I C -0.804 175.276 176.117 -0.062 0.000 1.008 145 I CA -0.270 60.973 61.300 -0.095 0.000 1.104 145 I CB 1.824 39.720 38.000 -0.173 0.000 1.264 145 I HN 0.602 nan 8.210 nan 0.000 0.438 146 D N 4.036 124.411 120.400 -0.042 0.000 2.766 146 D HA 0.096 4.736 4.640 0.000 0.000 0.244 146 D C -1.173 175.117 176.300 -0.017 0.000 1.198 146 D CA -0.315 53.675 54.000 -0.017 0.000 0.739 146 D CB 1.919 42.727 40.800 0.014 0.000 1.379 146 D HN 0.427 nan 8.370 nan 0.000 0.437 147 N N 1.256 119.949 118.700 -0.012 0.000 2.241 147 N HA 0.149 4.889 4.740 0.000 0.000 0.238 147 N C -1.116 174.386 175.510 -0.014 0.000 1.244 147 N CA -0.131 52.910 53.050 -0.015 0.000 0.880 147 N CB 0.520 38.997 38.487 -0.016 0.000 1.179 147 N HN 0.289 nan 8.380 nan 0.000 0.513 148 D N 0.151 120.547 120.400 -0.006 0.000 2.312 148 D HA 0.296 4.936 4.640 0.000 0.000 0.248 148 D C -0.154 176.131 176.300 -0.025 0.000 1.086 148 D CA 0.127 54.122 54.000 -0.008 0.000 0.948 148 D CB 1.032 41.839 40.800 0.012 0.000 1.162 148 D HN -0.017 nan 8.370 nan 0.000 0.446 149 Q N 0.186 119.963 119.800 -0.038 0.000 2.204 149 Q HA 0.556 4.896 4.340 0.000 0.000 0.254 149 Q C -0.533 175.415 176.000 -0.086 0.000 0.981 149 Q CA -0.551 55.209 55.803 -0.072 0.000 0.897 149 Q CB 1.454 30.154 28.738 -0.064 0.000 1.273 149 Q HN 0.411 nan 8.270 nan 0.000 0.464 150 I N 1.610 122.081 120.570 -0.164 0.000 2.416 150 I HA 0.133 4.303 4.170 0.000 0.000 0.288 150 I C 0.117 176.182 176.117 -0.087 0.000 1.051 150 I CA 0.144 61.330 61.300 -0.189 0.000 1.375 150 I CB 0.593 38.333 38.000 -0.434 0.000 1.407 150 I HN 0.419 nan 8.210 nan 0.000 0.516 151 E N 4.394 124.580 120.200 -0.023 0.000 2.235 151 E HA 0.164 4.514 4.350 0.000 0.000 0.265 151 E C 0.500 177.113 176.600 0.023 0.000 0.940 151 E CA -0.706 55.692 56.400 -0.003 0.000 0.819 151 E CB 1.159 30.863 29.700 0.006 0.000 1.206 151 E HN 0.600 nan 8.360 nan 0.000 0.409 152 N N 0.713 119.423 118.700 0.016 0.000 2.205 152 N HA -0.201 4.539 4.740 0.000 0.000 0.186 152 N C 1.447 176.981 175.510 0.040 0.000 1.015 152 N CA 2.217 55.283 53.050 0.026 0.000 0.862 152 N CB -0.865 37.631 38.487 0.014 0.000 0.986 152 N HN 0.559 nan 8.380 nan 0.000 0.429 153 T N -2.233 112.342 114.554 0.035 0.000 2.962 153 T HA -0.007 4.343 4.350 0.000 0.000 0.270 153 T C 1.400 176.133 174.700 0.055 0.000 1.088 153 T CA 0.776 62.897 62.100 0.036 0.000 1.127 153 T CB -0.361 68.521 68.868 0.024 0.000 0.883 153 T HN 0.032 nan 8.240 nan 0.000 0.493 154 N N 1.779 120.530 118.700 0.085 0.000 2.272 154 N HA 0.022 4.762 4.740 0.000 0.000 0.185 154 N C 1.701 177.283 175.510 0.119 0.000 1.014 154 N CA 0.832 53.961 53.050 0.132 0.000 0.870 154 N CB -0.582 38.049 38.487 0.241 0.000 0.975 154 N HN 0.457 nan 8.380 nan 0.000 0.433 155 L N 0.060 121.347 121.223 0.106 0.000 2.191 155 L HA -0.104 4.236 4.340 0.000 0.000 0.212 155 L C 2.005 178.902 176.870 0.044 0.000 1.103 155 L CA 0.866 55.759 54.840 0.088 0.000 0.769 155 L CB -0.850 41.255 42.059 0.077 0.000 0.908 155 L HN 0.141 nan 8.230 nan 0.000 0.438 156 T N -0.007 114.566 114.554 0.033 0.000 2.685 156 T HA -0.235 4.115 4.350 0.000 0.000 0.268 156 T C 1.971 176.663 174.700 -0.014 0.000 1.034 156 T CA 1.823 63.929 62.100 0.009 0.000 1.149 156 T CB -0.037 68.839 68.868 0.013 0.000 0.860 156 T HN 0.398 nan 8.240 nan 0.000 0.449 157 R N -0.514 119.982 120.500 -0.006 0.000 2.412 157 R HA 0.256 4.596 4.340 0.000 0.000 0.212 157 R C 0.716 177.031 176.300 0.024 0.000 0.878 157 R CA 0.006 56.096 56.100 -0.017 0.000 1.022 157 R CB 0.469 30.742 30.300 -0.044 0.000 1.265 157 R HN 0.262 nan 8.270 nan 0.000 0.620 158 Q N 1.448 121.224 119.800 -0.039 0.000 2.678 158 Q HA 0.105 4.445 4.340 0.000 0.000 0.222 158 Q C 0.689 176.477 176.000 -0.354 0.000 1.281 158 Q CA -0.161 55.498 55.803 -0.240 0.000 0.994 158 Q CB 1.548 30.112 28.738 -0.290 0.000 1.452 158 Q HN 0.030 nan 8.270 nan 0.000 0.570 159 V N 3.159 122.919 119.914 -0.256 0.000 2.594 159 V HA -0.216 3.904 4.120 0.000 0.000 0.253 159 V C 1.353 177.312 176.094 -0.225 0.000 1.069 159 V CA 1.702 63.876 62.300 -0.211 0.000 1.082 159 V CB -0.019 31.624 31.823 -0.300 0.000 0.680 159 V HN 0.752 nan 8.190 nan 0.000 0.469 160 L N -0.657 120.356 121.223 -0.350 0.000 2.552 160 L HA 0.107 4.447 4.340 0.000 0.000 0.227 160 L C 0.374 177.298 176.870 0.091 0.000 1.146 160 L CA 0.032 54.770 54.840 -0.170 0.000 0.858 160 L CB -0.386 41.571 42.059 -0.170 0.000 0.969 160 L HN 0.214 nan 8.230 nan 0.000 0.451 161 F N -0.537 119.403 119.950 -0.018 0.000 2.397 161 F HA 0.423 4.950 4.527 0.000 0.000 0.331 161 F C 0.714 176.509 175.800 -0.008 0.000 1.090 161 F CA -1.345 56.650 58.000 -0.009 0.000 1.065 161 F CB 1.096 40.094 39.000 -0.002 0.000 1.184 161 F HN -0.254 nan 8.300 nan 0.000 0.499 162 S N 0.620 116.434 115.700 0.189 0.000 2.726 162 S HA 0.288 4.758 4.470 0.000 0.000 0.308 162 S C 0.940 175.578 174.600 0.064 0.000 1.115 162 S CA -0.793 57.464 58.200 0.095 0.000 0.965 162 S CB 1.727 64.962 63.200 0.058 0.000 1.145 162 S HN 0.618 nan 8.310 nan 0.000 0.532 163 E N 0.686 120.910 120.200 0.040 0.000 2.209 163 E HA -0.197 4.153 4.350 0.000 0.000 0.196 163 E C 0.468 177.070 176.600 0.004 0.000 0.993 163 E CA 0.971 57.384 56.400 0.022 0.000 0.819 163 E CB -0.041 29.669 29.700 0.017 0.000 0.745 163 E HN 0.477 nan 8.360 nan 0.000 0.477 164 D N 0.386 120.787 120.400 0.002 0.000 2.363 164 D HA -0.086 4.554 4.640 0.000 0.000 0.220 164 D C 0.731 177.012 176.300 -0.031 0.000 0.994 164 D CA 0.602 54.596 54.000 -0.011 0.000 0.890 164 D CB 0.113 40.910 40.800 -0.005 0.000 0.906 164 D HN 0.039 nan 8.370 nan 0.000 0.530 165 D N -0.478 119.894 120.400 -0.046 0.000 2.349 165 D HA 0.004 4.644 4.640 0.000 0.000 0.214 165 D C 0.324 176.541 176.300 -0.138 0.000 1.063 165 D CA -0.080 53.855 54.000 -0.107 0.000 0.847 165 D CB 0.453 41.157 40.800 -0.160 0.000 0.933 165 D HN 0.025 nan 8.370 nan 0.000 0.513 166 V N 0.625 120.488 119.914 -0.086 0.000 2.540 166 V HA 0.284 4.404 4.120 0.000 0.000 0.297 166 V C 1.471 177.518 176.094 -0.079 0.000 1.024 166 V CA 1.709 63.962 62.300 -0.078 0.000 1.105 166 V CB 0.410 32.209 31.823 -0.039 0.000 0.938 166 V HN 0.572 nan 8.190 nan 0.000 0.482 167 G N 4.874 113.620 108.800 -0.090 0.000 2.234 167 G HA2 -0.212 3.748 3.960 0.000 0.000 0.235 167 G HA3 -0.212 3.748 3.960 0.000 0.000 0.235 167 G C 0.336 175.181 174.900 -0.091 0.000 0.997 167 G CA 0.279 45.333 45.100 -0.075 0.000 0.623 167 G HN 0.676 nan 8.290 nan 0.000 0.514 168 K N 0.714 121.038 120.400 -0.127 0.000 2.107 168 K HA 0.402 4.722 4.320 0.000 0.000 0.251 168 K C 0.080 176.586 176.600 -0.157 0.000 1.012 168 K CA -0.807 55.401 56.287 -0.131 0.000 0.920 168 K CB 0.274 32.689 32.500 -0.141 0.000 1.033 168 K HN 0.124 nan 8.250 nan 0.000 0.478 169 N N 2.106 120.735 118.700 -0.118 0.000 2.412 169 N HA -0.049 4.691 4.740 0.000 0.000 0.258 169 N C 0.701 176.123 175.510 -0.147 0.000 1.236 169 N CA 0.419 53.408 53.050 -0.101 0.000 0.882 169 N CB 0.588 39.040 38.487 -0.060 0.000 1.066 169 N HN 0.421 nan 8.380 nan 0.000 0.465 170 K N 0.704 121.032 120.400 -0.119 0.000 2.032 170 K HA -0.179 4.141 4.320 0.000 0.000 0.209 170 K C 1.717 178.354 176.600 0.062 0.000 1.048 170 K CA 1.482 57.725 56.287 -0.072 0.000 0.927 170 K CB -0.207 32.365 32.500 0.120 0.000 0.712 170 K HN 0.521 nan 8.250 nan 0.000 0.441 171 T N 0.926 115.505 114.554 0.042 0.000 2.759 171 T HA -0.214 4.136 4.350 0.000 0.000 0.269 171 T C 1.811 176.532 174.700 0.035 0.000 1.042 171 T CA 1.666 63.794 62.100 0.046 0.000 1.140 171 T CB -0.080 68.796 68.868 0.012 0.000 0.864 171 T HN 0.357 nan 8.240 nan 0.000 0.455 172 E N -0.341 119.859 120.200 -0.001 0.000 2.028 172 E HA -0.095 4.255 4.350 0.000 0.000 0.191 172 E C 2.206 178.811 176.600 0.010 0.000 0.988 172 E CA 1.396 57.791 56.400 -0.009 0.000 0.799 172 E CB -0.094 29.584 29.700 -0.037 0.000 0.755 172 E HN 0.417 nan 8.360 nan 0.000 0.447 173 V N 1.456 121.368 119.914 -0.003 0.000 2.548 173 V HA -0.212 3.908 4.120 0.000 0.000 0.249 173 V C 2.407 178.605 176.094 0.173 0.000 1.055 173 V CA 1.234 63.560 62.300 0.043 0.000 1.065 173 V CB -0.384 31.386 31.823 -0.089 0.000 0.681 173 V HN 0.327 nan 8.190 nan 0.000 0.462 174 I N 0.235 120.954 120.570 0.248 0.000 2.127 174 I HA -0.322 3.849 4.170 0.000 0.000 0.241 174 I C 2.613 178.785 176.117 0.091 0.000 1.075 174 I CA 2.126 63.538 61.300 0.187 0.000 1.334 174 I CB -0.471 37.624 38.000 0.159 0.000 1.040 174 I HN 0.301 nan 8.210 nan 0.000 0.405 175 K N 1.477 121.918 120.400 0.068 0.000 2.009 175 K HA -0.279 4.041 4.320 0.000 0.000 0.210 175 K C 2.377 178.999 176.600 0.037 0.000 1.049 175 K CA 1.999 58.311 56.287 0.042 0.000 0.929 175 K CB -0.236 32.282 32.500 0.029 0.000 0.714 175 K HN 0.154 nan 8.250 nan 0.000 0.440 176 R N 0.460 120.982 120.500 0.037 0.000 2.103 176 R HA -0.174 4.166 4.340 0.000 0.000 0.242 176 R C 1.779 178.098 176.300 0.032 0.000 1.142 176 R CA 2.039 58.157 56.100 0.030 0.000 0.960 176 R CB -0.131 30.184 30.300 0.026 0.000 0.858 176 R HN 0.253 nan 8.270 nan 0.000 0.439 177 E N 0.592 120.820 120.200 0.046 0.000 2.158 177 E HA -0.082 4.268 4.350 0.000 0.000 0.191 177 E C 2.136 178.748 176.600 0.019 0.000 0.982 177 E CA 0.754 57.176 56.400 0.036 0.000 0.823 177 E CB -0.041 29.691 29.700 0.053 0.000 0.766 177 E HN 0.457 nan 8.360 nan 0.000 0.468 178 L N 0.092 121.329 121.223 0.023 0.000 2.056 178 L HA -0.161 4.179 4.340 0.000 0.000 0.207 178 L C 2.217 179.100 176.870 0.021 0.000 1.078 178 L CA 0.572 55.424 54.840 0.019 0.000 0.749 178 L CB -0.336 41.738 42.059 0.025 0.000 0.901 178 L HN 0.137 nan 8.230 nan 0.000 0.433 179 L N -0.118 121.118 121.223 0.022 0.000 2.217 179 L HA -0.134 4.206 4.340 0.000 0.000 0.211 179 L C 2.400 179.278 176.870 0.014 0.000 1.107 179 L CA 1.553 56.405 54.840 0.020 0.000 0.783 179 L CB -0.730 41.341 42.059 0.019 0.000 0.919 179 L HN 0.139 nan 8.230 nan 0.000 0.442 180 K N -0.979 119.428 120.400 0.011 0.000 2.148 180 K HA -0.107 4.213 4.320 0.000 0.000 0.204 180 K C 2.151 178.752 176.600 0.000 0.000 1.050 180 K CA 1.098 57.388 56.287 0.005 0.000 0.942 180 K CB 0.013 32.516 32.500 0.005 0.000 0.724 180 K HN 0.261 nan 8.250 nan 0.000 0.446 181 R N -0.301 120.200 120.500 0.003 0.000 2.128 181 R HA 0.060 4.400 4.340 0.000 0.000 0.211 181 R C 0.464 176.766 176.300 0.003 0.000 1.067 181 R CA 0.494 56.593 56.100 -0.001 0.000 1.010 181 R CB 0.232 30.531 30.300 -0.002 0.000 0.922 181 R HN -0.023 nan 8.270 nan 0.000 0.457 182 N N -0.130 118.581 118.700 0.018 0.000 2.607 182 N HA 0.015 4.755 4.740 0.000 0.000 0.271 182 N C -0.264 175.267 175.510 0.035 0.000 1.142 182 N CA -0.124 52.944 53.050 0.031 0.000 0.810 182 N CB 1.506 40.036 38.487 0.071 0.000 1.306 182 N HN -0.003 nan 8.380 nan 0.000 0.536 183 S N 1.428 117.141 115.700 0.022 0.000 2.561 183 S HA 0.010 4.480 4.470 0.000 0.000 0.225 183 S C 0.871 175.490 174.600 0.033 0.000 0.977 183 S CA 0.418 58.631 58.200 0.022 0.000 0.926 183 S CB -0.070 63.136 63.200 0.011 0.000 0.769 183 S HN 0.582 nan 8.310 nan 0.000 0.533 184 E N 1.157 121.385 120.200 0.047 0.000 2.427 184 E HA 0.125 4.475 4.350 0.000 0.000 0.196 184 E C 0.816 177.457 176.600 0.069 0.000 1.028 184 E CA 0.319 56.757 56.400 0.063 0.000 0.864 184 E CB -0.290 29.465 29.700 0.092 0.000 0.813 184 E HN 0.836 nan 8.360 nan 0.000 0.514 185 I N -1.409 119.201 120.570 0.066 0.000 2.676 185 I HA 0.291 4.461 4.170 0.000 0.000 0.309 185 I C -0.012 176.132 176.117 0.044 0.000 0.990 185 I CA -1.047 60.289 61.300 0.060 0.000 1.168 185 I CB 1.755 39.796 38.000 0.068 0.000 1.343 185 I HN -0.277 nan 8.210 nan 0.000 0.482 186 S N 3.849 119.573 115.700 0.039 0.000 2.442 186 S HA 0.741 5.211 4.470 0.000 0.000 0.297 186 S C -0.525 174.093 174.600 0.030 0.000 1.131 186 S CA -0.650 57.569 58.200 0.032 0.000 1.092 186 S CB 1.384 64.601 63.200 0.029 0.000 0.998 186 S HN 0.560 nan 8.310 nan 0.000 0.478 187 V N 3.077 123.006 119.914 0.025 0.000 2.448 187 V HA 0.590 4.710 4.120 0.000 0.000 0.295 187 V C -0.132 175.971 176.094 0.016 0.000 1.025 187 V CA -0.556 61.757 62.300 0.022 0.000 0.859 187 V CB 1.701 33.538 31.823 0.024 0.000 0.988 187 V HN 1.032 nan 8.190 nan 0.000 0.431 188 S N 3.515 119.221 115.700 0.010 0.000 2.578 188 S HA 0.661 5.131 4.470 0.000 0.000 0.301 188 S C -0.704 173.893 174.600 -0.005 0.000 1.091 188 S CA -0.929 57.273 58.200 0.003 0.000 1.032 188 S CB 1.844 65.045 63.200 0.002 0.000 1.064 188 S HN 0.776 nan 8.310 nan 0.000 0.508 189 E N 1.068 121.263 120.200 -0.008 0.000 2.212 189 E HA 0.546 4.896 4.350 0.000 0.000 0.268 189 E C -1.125 175.460 176.600 -0.025 0.000 0.902 189 E CA -0.505 55.886 56.400 -0.015 0.000 0.779 189 E CB 1.792 31.486 29.700 -0.009 0.000 1.172 189 E HN 0.438 nan 8.360 nan 0.000 0.409 190 I N 2.066 122.613 120.570 -0.039 0.000 2.476 190 I HA 0.267 4.437 4.170 0.000 0.000 0.281 190 I C -0.359 175.729 176.117 -0.047 0.000 1.040 190 I CA -0.764 60.507 61.300 -0.047 0.000 1.094 190 I CB 1.681 39.639 38.000 -0.069 0.000 1.219 190 I HN 0.549 nan 8.210 nan 0.000 0.450 191 A N 8.337 131.135 122.820 -0.036 0.000 2.785 191 A HA 0.424 4.744 4.320 0.000 0.000 0.294 191 A C -0.361 177.201 177.584 -0.037 0.000 1.597 191 A CA 0.274 52.292 52.037 -0.032 0.000 1.283 191 A CB -0.176 18.809 19.000 -0.026 0.000 1.088 191 A HN 0.609 nan 8.150 nan 0.000 0.568 192 L N 3.199 124.395 121.223 -0.045 0.000 2.611 192 L HA 0.342 4.682 4.340 0.000 0.000 0.263 192 L C -1.278 175.563 176.870 -0.048 0.000 0.969 192 L CA -0.246 54.563 54.840 -0.051 0.000 0.894 192 L CB 1.201 43.216 42.059 -0.074 0.000 1.229 192 L HN 0.702 nan 8.230 nan 0.000 0.416 193 N N 4.620 123.304 118.700 -0.026 0.000 2.479 193 N HA 0.503 5.243 4.740 0.000 0.000 0.285 193 N C -0.480 175.031 175.510 0.003 0.000 1.075 193 N CA -0.522 52.525 53.050 -0.005 0.000 0.967 193 N CB 1.817 40.314 38.487 0.017 0.000 1.137 193 N HN 0.476 nan 8.380 nan 0.000 0.472 194 I N 1.978 122.556 120.570 0.014 0.000 2.308 194 I HA 0.143 4.313 4.170 0.000 0.000 0.293 194 I C 1.366 177.550 176.117 0.112 0.000 1.078 194 I CA 0.066 61.371 61.300 0.009 0.000 1.292 194 I CB 0.570 38.557 38.000 -0.022 0.000 1.423 194 I HN 0.729 nan 8.210 nan 0.000 0.493 195 N N 3.626 122.375 118.700 0.081 0.000 2.294 195 N HA 0.248 4.988 4.740 0.000 0.000 0.186 195 N C 0.314 175.930 175.510 0.176 0.000 1.107 195 N CA 0.722 53.878 53.050 0.176 0.000 0.884 195 N CB 0.045 38.607 38.487 0.125 0.000 1.030 195 N HN 0.712 nan 8.380 nan 0.000 0.482 196 D N -3.454 116.859 120.400 -0.145 0.000 2.523 196 D HA 0.549 5.189 4.640 0.000 0.000 0.236 196 D C 0.972 176.573 176.300 -1.165 0.000 1.094 196 D CA -0.020 53.675 54.000 -0.509 0.000 0.942 196 D CB -0.249 40.424 40.800 -0.211 0.000 1.447 196 D HN 0.576 nan 8.370 nan 0.000 0.479 197 Y N -0.869 118.444 120.300 -1.645 0.000 2.224 197 Y HA 0.001 4.551 4.550 0.000 0.000 0.289 197 Y C 3.070 178.625 175.900 -0.575 0.000 1.146 197 Y CA 2.700 59.912 58.100 -1.480 0.000 1.182 197 Y CB -1.542 36.253 38.460 -1.109 0.000 0.983 197 Y HN 0.815 nan 8.280 nan 0.000 0.524 198 T N -3.012 111.344 114.554 -0.330 0.000 3.072 198 T HA -0.124 4.226 4.350 0.000 0.000 0.266 198 T C 1.074 175.749 174.700 -0.042 0.000 1.127 198 T CA 1.108 63.174 62.100 -0.056 0.000 1.107 198 T CB -0.537 68.297 68.868 -0.057 0.000 0.910 198 T HN 0.569 nan 8.240 nan 0.000 0.513 199 D N 1.547 121.835 120.400 -0.186 0.000 2.219 199 D HA 0.036 4.676 4.640 0.000 0.000 0.205 199 D C 1.917 178.107 176.300 -0.183 0.000 0.970 199 D CA 0.604 54.511 54.000 -0.155 0.000 0.851 199 D CB -0.203 40.492 40.800 -0.176 0.000 0.943 199 D HN 0.416 nan 8.370 nan 0.000 0.488 200 L N -0.057 120.981 121.223 -0.309 0.000 2.353 200 L HA -0.149 4.191 4.340 0.000 0.000 0.220 200 L C 1.866 178.425 176.870 -0.518 0.000 1.133 200 L CA 0.818 55.335 54.840 -0.538 0.000 0.798 200 L CB -0.431 41.101 42.059 -0.878 0.000 0.922 200 L HN 0.083 nan 8.230 nan 0.000 0.445 201 H N -0.279 118.686 119.070 -0.175 0.000 2.521 201 H HA -0.091 4.466 4.556 0.000 0.000 0.286 201 H C 1.984 177.323 175.328 0.019 0.000 1.034 201 H CA 0.975 57.060 56.048 0.061 0.000 1.278 201 H CB 0.124 29.943 29.762 0.095 0.000 1.386 201 H HN 0.249 nan 8.280 nan 0.000 0.567 202 K N 0.065 120.484 120.400 0.031 0.000 2.243 202 K HA 0.055 4.375 4.320 0.000 0.000 0.201 202 K C 0.054 176.620 176.600 -0.058 0.000 1.051 202 K CA 0.214 56.495 56.287 -0.009 0.000 0.970 202 K CB 0.685 33.157 32.500 -0.046 0.000 0.755 202 K HN -0.015 nan 8.250 nan 0.000 0.465 203 V N 5.396 125.221 119.914 -0.148 0.000 2.421 203 V HA 0.044 4.164 4.120 0.000 0.000 0.271 203 V C -1.953 174.150 176.094 0.015 0.000 1.031 203 V CA -1.448 60.697 62.300 -0.258 0.000 1.032 203 V CB -0.138 31.262 31.823 -0.704 0.000 1.009 203 V HN 0.141 nan 8.190 nan 0.000 0.477 204 P HA 0.115 nan 4.420 nan 0.000 0.272 204 P C -0.100 177.424 177.300 0.375 0.000 1.230 204 P CA -0.425 62.781 63.100 0.176 0.000 0.788 204 P CB 0.826 32.582 31.700 0.094 0.000 0.949 205 E N 0.485 120.877 120.200 0.320 0.000 2.414 205 E HA 0.365 4.715 4.350 0.000 0.000 0.263 205 E C -0.829 175.944 176.600 0.289 0.000 1.000 205 E CA -0.286 56.300 56.400 0.309 0.000 0.914 205 E CB 0.184 29.988 29.700 0.173 0.000 0.948 205 E HN 0.552 nan 8.360 nan 0.000 0.444 206 A N 3.893 126.903 122.820 0.317 0.000 2.609 206 A HA 0.205 4.525 4.320 0.000 0.000 0.291 206 A C 0.141 177.856 177.584 0.218 0.000 1.096 206 A CA -0.565 51.635 52.037 0.271 0.000 0.684 206 A CB 1.276 20.492 19.000 0.360 0.000 1.282 206 A HN 0.786 nan 8.150 nan 0.000 0.412 207 D N -0.324 120.190 120.400 0.189 0.000 2.133 207 D HA -0.082 4.558 4.640 0.000 0.000 0.195 207 D C 0.366 176.836 176.300 0.283 0.000 0.997 207 D CA 2.301 56.420 54.000 0.199 0.000 0.840 207 D CB 0.249 41.145 40.800 0.160 0.000 0.947 207 D HN 0.469 nan 8.370 nan 0.000 0.452 208 I N -1.156 119.585 120.570 0.285 0.000 2.918 208 I HA 0.175 4.345 4.170 0.000 0.000 0.301 208 I C -1.695 174.684 176.117 0.436 0.000 1.312 208 I CA -0.830 60.626 61.300 0.260 0.000 1.007 208 I CB 2.061 40.174 38.000 0.189 0.000 1.281 208 I HN -0.257 nan 8.210 nan 0.000 0.440 209 W N 5.808 127.176 121.300 0.114 0.000 2.433 209 W HA 0.568 5.228 4.660 0.000 0.000 0.315 209 W C -0.702 175.882 176.519 0.108 0.000 1.087 209 W CA -0.964 56.444 57.345 0.105 0.000 1.205 209 W CB 1.498 31.025 29.460 0.111 0.000 1.288 209 W HN 0.000 nan 8.180 nan 0.000 0.504 210 V N 4.836 124.903 119.914 0.254 0.000 2.350 210 V HA 0.342 4.462 4.120 0.000 0.000 0.276 210 V C -0.302 175.867 176.094 0.125 0.000 1.028 210 V CA -0.911 61.494 62.300 0.175 0.000 0.860 210 V CB 1.051 32.944 31.823 0.116 0.000 0.990 210 V HN 0.223 nan 8.190 nan 0.000 0.453 211 V N 4.909 124.906 119.914 0.139 0.000 2.326 211 V HA 0.369 4.489 4.120 0.000 0.000 0.281 211 V C 0.631 176.745 176.094 0.033 0.000 1.015 211 V CA 0.055 62.394 62.300 0.064 0.000 0.823 211 V CB 1.325 33.174 31.823 0.043 0.000 1.009 211 V HN 0.992 nan 8.190 nan 0.000 0.436 212 S N 2.271 117.977 115.700 0.009 0.000 2.733 212 S HA 0.386 4.856 4.470 0.000 0.000 0.247 212 S C 0.818 175.407 174.600 -0.019 0.000 1.043 212 S CA 0.304 58.503 58.200 -0.001 0.000 1.066 212 S CB 0.652 63.868 63.200 0.027 0.000 1.045 212 S HN 0.879 nan 8.310 nan 0.000 0.586 213 A N 3.157 125.965 122.820 -0.019 0.000 2.488 213 A HA 0.376 4.696 4.320 0.000 0.000 0.249 213 A C 1.060 178.634 177.584 -0.016 0.000 1.083 213 A CA 0.249 52.282 52.037 -0.007 0.000 0.768 213 A CB 0.121 19.117 19.000 -0.007 0.000 1.017 213 A HN 0.555 nan 8.150 nan 0.000 0.496 214 D N 1.160 121.570 120.400 0.017 0.000 2.417 214 D HA 0.014 4.654 4.640 0.000 0.000 0.207 214 D C 0.237 176.578 176.300 0.068 0.000 1.075 214 D CA 0.170 54.177 54.000 0.011 0.000 0.851 214 D CB 0.006 40.813 40.800 0.012 0.000 0.976 214 D HN 0.712 nan 8.370 nan 0.000 0.505 215 H N 1.500 120.574 119.070 0.006 0.000 2.457 215 H HA 0.342 4.898 4.556 0.000 0.000 0.335 215 H C -2.080 173.260 175.328 0.020 0.000 1.115 215 H CA -1.126 54.936 56.048 0.024 0.000 1.219 215 H CB 2.160 31.946 29.762 0.039 0.000 1.471 215 H HN -0.210 nan 8.280 nan 0.000 0.491 216 P HA 0.062 nan 4.420 nan 0.000 0.299 216 P C 0.634 177.802 177.300 -0.219 0.000 1.363 216 P CA -0.098 62.584 63.100 -0.696 0.000 0.837 216 P CB 0.456 31.716 31.700 -0.734 0.000 2.115 217 F N 1.359 121.114 119.950 -0.326 0.000 2.164 217 F HA 0.068 4.595 4.527 -0.000 0.000 0.287 217 F C 1.440 177.070 175.800 -0.283 0.000 1.086 217 F CA 1.305 59.158 58.000 -0.245 0.000 1.249 217 F CB -0.880 37.994 39.000 -0.210 0.000 1.059 217 F HN 0.001 nan 8.300 nan 0.000 0.490 218 N N 1.715 120.055 118.700 -0.600 0.000 2.362 218 N HA -0.062 4.678 4.740 0.000 0.000 0.211 218 N C 1.381 176.486 175.510 -0.675 0.000 1.170 218 N CA 0.323 52.894 53.050 -0.798 0.000 0.828 218 N CB -0.358 37.669 38.487 -0.767 0.000 1.034 218 N HN 0.434 nan 8.380 nan 0.000 0.475 219 L N 0.913 121.867 121.223 -0.448 0.000 2.056 219 L HA 0.000 4.340 4.340 0.000 0.000 0.207 219 L C 2.952 179.702 176.870 -0.200 0.000 1.078 219 L CA 1.396 56.133 54.840 -0.172 0.000 0.749 219 L CB -0.918 41.088 42.059 -0.089 0.000 0.901 219 L HN 0.197 nan 8.230 nan 0.000 0.433 220 I N -0.563 119.795 120.570 -0.354 0.000 2.151 220 I HA -0.384 3.786 4.170 0.000 0.000 0.243 220 I C 2.170 178.019 176.117 -0.448 0.000 1.080 220 I CA 2.763 63.772 61.300 -0.484 0.000 1.339 220 I CB -1.839 35.749 38.000 -0.686 0.000 1.039 220 I HN 0.630 nan 8.210 nan 0.000 0.409 221 N N -1.184 117.283 118.700 -0.388 0.000 2.270 221 N HA -0.154 4.586 4.740 0.000 0.000 0.181 221 N C 1.764 177.240 175.510 -0.056 0.000 1.016 221 N CA 1.392 54.301 53.050 -0.235 0.000 0.870 221 N CB -0.218 38.110 38.487 -0.265 0.000 0.979 221 N HN 0.765 nan 8.380 nan 0.000 0.431 222 W N 1.305 122.495 121.300 -0.185 0.000 2.381 222 W HA 0.030 4.690 4.660 0.000 0.000 0.301 222 W C 2.075 178.530 176.519 -0.106 0.000 1.205 222 W CA 0.302 57.578 57.345 -0.116 0.000 1.285 222 W CB -0.941 28.456 29.460 -0.104 0.000 1.133 222 W HN -0.133 nan 8.180 nan 0.000 0.521 223 V N 0.785 120.727 119.914 0.047 0.000 2.261 223 V HA -0.344 3.777 4.120 0.000 0.000 0.246 223 V C 2.394 178.353 176.094 -0.225 0.000 1.047 223 V CA 2.224 64.469 62.300 -0.092 0.000 1.015 223 V CB -1.092 30.578 31.823 -0.255 0.000 0.642 223 V HN 0.258 nan 8.190 nan 0.000 0.446 224 N N 0.214 118.720 118.700 -0.323 0.000 2.036 224 N HA -0.292 4.448 4.740 0.000 0.000 0.195 224 N C 2.071 177.504 175.510 -0.128 0.000 1.037 224 N CA 2.256 55.166 53.050 -0.233 0.000 0.855 224 N CB -0.124 38.294 38.487 -0.115 0.000 1.033 224 N HN 0.469 nan 8.380 nan 0.000 0.423 225 K N -0.369 120.008 120.400 -0.039 0.000 2.002 225 K HA -0.221 4.099 4.320 0.000 0.000 0.209 225 K C 2.269 178.861 176.600 -0.014 0.000 1.048 225 K CA 1.364 57.648 56.287 -0.005 0.000 0.930 225 K CB -0.434 32.109 32.500 0.072 0.000 0.714 225 K HN 0.245 nan 8.250 nan 0.000 0.438 226 Y N 1.084 121.327 120.300 -0.094 0.000 2.081 226 Y HA -0.388 4.162 4.550 -0.000 0.000 0.280 226 Y C 2.358 178.146 175.900 -0.186 0.000 1.163 226 Y CA 1.992 60.010 58.100 -0.137 0.000 1.135 226 Y CB -0.567 37.815 38.460 -0.129 0.000 0.970 226 Y HN 0.181 nan 8.280 nan 0.000 0.498 227 C N -1.143 118.103 119.300 -0.089 0.000 2.446 227 C HA -0.140 4.320 4.460 0.000 0.000 0.277 227 C C 2.807 177.753 174.990 -0.073 0.000 1.275 227 C CA 1.006 59.927 59.018 -0.161 0.000 1.727 227 C CB -1.192 26.513 27.740 -0.058 0.000 2.010 227 C HN 0.535 nan 8.230 nan 0.000 0.486 228 V N 1.072 120.909 119.914 -0.130 0.000 2.324 228 V HA -0.260 3.860 4.120 0.000 0.000 0.250 228 V C 3.007 179.084 176.094 -0.029 0.000 1.060 228 V CA 2.736 65.005 62.300 -0.053 0.000 1.042 228 V CB -1.077 30.659 31.823 -0.144 0.000 0.650 228 V HN 0.658 nan 8.190 nan 0.000 0.450 229 R N -0.241 120.186 120.500 -0.122 0.000 2.090 229 R HA 0.198 4.538 4.340 0.000 0.000 0.228 229 R C 1.955 178.145 176.300 -0.184 0.000 1.110 229 R CA 1.579 57.594 56.100 -0.141 0.000 0.973 229 R CB -1.167 29.031 30.300 -0.170 0.000 0.869 229 R HN 0.640 nan 8.270 nan 0.000 0.440 230 A N 0.404 123.044 122.820 -0.299 0.000 2.415 230 A HA 0.338 4.658 4.320 0.000 0.000 0.248 230 A C 0.382 177.860 177.584 -0.176 0.000 1.299 230 A CA 0.186 52.036 52.037 -0.310 0.000 0.899 230 A CB -0.625 18.020 19.000 -0.592 0.000 0.997 230 A HN 0.688 nan 8.150 nan 0.000 0.506 231 N N -0.531 118.115 118.700 -0.090 0.000 2.708 231 N HA -0.215 4.525 4.740 0.000 0.000 0.251 231 N C -0.163 175.312 175.510 -0.059 0.000 1.017 231 N CA 1.174 54.201 53.050 -0.039 0.000 0.742 231 N CB -0.915 37.546 38.487 -0.043 0.000 0.943 231 N HN 0.729 nan 8.380 nan 0.000 0.539 232 Q N 0.048 119.802 119.800 -0.078 0.000 2.368 232 Q HA 0.468 4.808 4.340 0.000 0.000 0.263 232 Q C -2.814 173.134 176.000 -0.088 0.000 1.009 232 Q CA -2.245 53.451 55.803 -0.178 0.000 0.818 232 Q CB 1.461 29.927 28.738 -0.455 0.000 1.239 232 Q HN -0.001 nan 8.270 nan 0.000 0.464 233 P HA 0.114 nan 4.420 nan 0.000 0.268 233 P C -1.542 175.732 177.300 -0.043 0.000 1.205 233 P CA 0.192 63.206 63.100 -0.143 0.000 0.771 233 P CB 0.110 31.675 31.700 -0.225 0.000 0.858 234 Y N 1.248 121.505 120.300 -0.071 0.000 2.615 234 Y HA 0.807 5.357 4.550 0.000 0.000 0.341 234 Y C -1.667 174.229 175.900 -0.007 0.000 1.089 234 Y CA -1.629 56.478 58.100 0.012 0.000 1.049 234 Y CB 1.312 39.824 38.460 0.086 0.000 1.296 234 Y HN 0.273 nan 8.280 nan 0.000 0.470 235 I N 2.640 123.354 120.570 0.239 0.000 2.582 235 I HA 0.376 4.546 4.170 0.000 0.000 0.292 235 I C -1.541 174.759 176.117 0.305 0.000 1.066 235 I CA -0.744 60.650 61.300 0.157 0.000 1.053 235 I CB 1.686 39.729 38.000 0.072 0.000 1.241 235 I HN 0.931 nan 8.210 nan 0.000 0.421 236 N N 5.458 124.322 118.700 0.274 0.000 2.473 236 N HA 0.775 5.515 4.740 0.000 0.000 0.291 236 N C -1.310 174.301 175.510 0.169 0.000 1.083 236 N CA -0.227 52.944 53.050 0.201 0.000 0.951 236 N CB 1.779 40.372 38.487 0.176 0.000 1.164 236 N HN 0.706 nan 8.380 nan 0.000 0.480 237 A N 1.376 124.272 122.820 0.127 0.000 2.572 237 A HA 0.818 5.139 4.320 0.000 0.000 0.295 237 A C -0.264 177.353 177.584 0.055 0.000 1.072 237 A CA -0.065 52.055 52.037 0.138 0.000 0.691 237 A CB 1.664 20.758 19.000 0.157 0.000 1.291 237 A HN 0.873 nan 8.150 nan 0.000 0.404 238 G N -0.637 108.197 108.800 0.056 0.000 2.498 238 G HA2 0.628 4.588 3.960 0.000 0.000 0.181 238 G HA3 0.628 4.588 3.960 0.000 0.000 0.181 238 G C -1.447 173.467 174.900 0.022 0.000 1.169 238 G CA 0.465 45.498 45.100 -0.111 0.000 0.992 238 G HN 2.170 nan 8.290 nan 0.000 0.490 239 Y N -2.224 118.114 120.300 0.062 0.000 2.604 239 Y HA 0.672 5.222 4.550 -0.000 0.000 0.331 239 Y C -0.980 174.948 175.900 0.047 0.000 1.158 239 Y CA -1.524 56.601 58.100 0.043 0.000 1.056 239 Y CB 1.499 39.983 38.460 0.040 0.000 1.330 239 Y HN 0.541 nan 8.280 nan 0.000 0.457 240 V N 3.864 123.884 119.914 0.177 0.000 2.304 240 V HA 0.303 4.423 4.120 0.000 0.000 0.278 240 V C 0.035 176.227 176.094 0.163 0.000 1.018 240 V CA -0.682 61.699 62.300 0.134 0.000 0.814 240 V CB 0.023 31.847 31.823 0.002 0.000 1.021 240 V HN 0.952 nan 8.190 nan 0.000 0.440 241 N N 4.002 122.879 118.700 0.296 0.000 1.320 241 N HA -0.302 4.438 4.740 0.000 0.000 0.139 241 N C 1.231 176.796 175.510 0.091 0.000 0.550 241 N CA 2.309 55.474 53.050 0.192 0.000 1.036 241 N CB -0.642 37.927 38.487 0.137 0.000 1.344 241 N HN 0.897 nan 8.380 nan 0.000 0.468 242 D N 1.297 121.704 120.400 0.013 0.000 2.363 242 D HA 0.006 4.646 4.640 0.000 0.000 0.220 242 D C 0.641 176.914 176.300 -0.045 0.000 0.994 242 D CA 0.441 54.435 54.000 -0.010 0.000 0.890 242 D CB -0.141 40.640 40.800 -0.033 0.000 0.906 242 D HN 0.513 nan 8.370 nan 0.000 0.530 243 I N 1.408 121.906 120.570 -0.120 0.000 2.315 243 I HA 0.297 4.467 4.170 0.000 0.000 0.291 243 I C 0.478 176.589 176.117 -0.009 0.000 1.006 243 I CA -0.897 60.265 61.300 -0.229 0.000 1.265 243 I CB 1.569 39.205 38.000 -0.607 0.000 1.387 243 I HN -0.111 nan 8.210 nan 0.000 0.475 244 A N 6.877 129.731 122.820 0.057 0.000 2.401 244 A HA 0.596 4.917 4.320 0.000 0.000 0.259 244 A C -0.293 177.396 177.584 0.176 0.000 1.103 244 A CA -0.211 51.918 52.037 0.154 0.000 0.789 244 A CB 0.480 19.564 19.000 0.141 0.000 1.035 244 A HN 0.507 nan 8.150 nan 0.000 0.491 245 V N 3.295 123.335 119.914 0.210 0.000 2.638 245 V HA 0.657 4.777 4.120 0.000 0.000 0.306 245 V C -0.832 175.449 176.094 0.313 0.000 1.052 245 V CA -0.340 62.083 62.300 0.204 0.000 0.885 245 V CB 1.126 33.008 31.823 0.098 0.000 0.999 245 V HN 0.916 nan 8.190 nan 0.000 0.424 246 F N 1.606 121.599 119.950 0.072 0.000 2.599 246 F HA 1.027 5.554 4.527 0.000 0.000 0.311 246 F C 0.067 175.907 175.800 0.066 0.000 1.076 246 F CA -0.665 57.376 58.000 0.067 0.000 0.937 246 F CB 1.726 40.762 39.000 0.060 0.000 1.282 246 F HN 1.114 nan 8.300 nan 0.000 0.460 247 G N 1.672 110.474 108.800 0.003 0.000 2.662 247 G HA2 0.189 4.149 3.960 0.000 0.000 0.686 247 G HA3 0.189 4.149 3.960 0.000 0.000 0.686 247 G C -3.480 171.446 174.900 0.043 0.000 1.271 247 G CA -0.757 44.286 45.100 -0.095 0.000 0.816 247 G HN 0.692 nan 8.290 nan 0.000 0.608 248 P HA 0.532 nan 4.420 nan 0.000 0.278 248 P C -0.566 176.680 177.300 -0.089 0.000 1.266 248 P CA -0.657 62.423 63.100 -0.034 0.000 0.807 248 P CB 1.380 33.078 31.700 -0.003 0.000 1.094 249 L N 2.542 123.676 121.223 -0.148 0.000 2.264 249 L HA 0.351 4.691 4.340 0.000 0.000 0.287 249 L C -1.113 175.566 176.870 -0.318 0.000 1.039 249 L CA -1.148 53.542 54.840 -0.250 0.000 0.829 249 L CB -0.768 41.164 42.059 -0.210 0.000 1.211 249 L HN 0.231 nan 8.230 nan 0.000 0.427 250 Y N 5.321 125.229 120.300 -0.653 0.000 2.436 250 Y HA 0.523 5.073 4.550 -0.000 0.000 0.343 250 Y C -0.758 174.882 175.900 -0.433 0.000 1.008 250 Y CA -0.396 57.358 58.100 -0.576 0.000 1.241 250 Y CB 0.860 38.803 38.460 -0.861 0.000 1.153 250 Y HN 0.385 nan 8.280 nan 0.000 0.521 251 V N 9.850 129.264 119.914 -0.834 0.000 2.334 251 V HA 0.318 4.438 4.120 0.000 0.000 0.281 251 V C -2.228 173.323 176.094 -0.906 0.000 1.016 251 V CA -2.324 59.571 62.300 -0.676 0.000 0.832 251 V CB 1.193 32.861 31.823 -0.259 0.000 0.999 251 V HN 0.741 nan 8.190 nan 0.000 0.439 252 P HA 0.121 nan 4.420 nan 0.000 0.261 252 P C 1.067 178.205 177.300 -0.270 0.000 1.183 252 P CA 1.392 64.158 63.100 -0.556 0.000 0.761 252 P CB 0.472 32.041 31.700 -0.219 0.000 0.785 253 G N 1.721 110.425 108.800 -0.160 0.000 2.166 253 G HA2 -0.348 3.612 3.960 0.000 0.000 0.260 253 G HA3 -0.348 3.612 3.960 0.000 0.000 0.260 253 G C 0.859 175.705 174.900 -0.091 0.000 0.986 253 G CA 0.880 45.931 45.100 -0.082 0.000 0.683 253 G HN 0.820 nan 8.290 nan 0.000 0.527 254 K N -1.495 118.820 120.400 -0.141 0.000 2.493 254 K HA 0.629 4.949 4.320 0.000 0.000 0.201 254 K C 1.505 178.048 176.600 -0.095 0.000 1.355 254 K CA 2.103 58.326 56.287 -0.107 0.000 0.953 254 K CB 0.072 32.509 32.500 -0.105 0.000 1.316 254 K HN 1.489 nan 8.250 nan 0.000 0.522 255 T N -3.182 111.293 114.554 -0.131 0.000 2.804 255 T HA 0.642 4.992 4.350 0.000 0.000 0.272 255 T C 0.860 175.561 174.700 0.002 0.000 0.986 255 T CA -0.144 61.908 62.100 -0.079 0.000 0.999 255 T CB 1.297 70.095 68.868 -0.117 0.000 1.307 255 T HN 0.462 nan 8.240 nan 0.000 0.586 256 G N -1.034 107.784 108.800 0.029 0.000 2.477 256 G HA2 0.506 4.466 3.960 0.000 0.000 0.304 256 G HA3 0.506 4.466 3.960 0.000 0.000 0.304 256 G C 0.386 175.383 174.900 0.162 0.000 1.175 256 G CA -0.383 44.760 45.100 0.071 0.000 0.907 256 G HN 1.218 nan 8.290 nan 0.000 0.509 257 C N 0.153 119.526 119.300 0.121 0.000 2.534 257 C HA 0.545 5.005 4.460 0.000 0.000 0.398 257 C C 1.581 176.610 174.990 0.065 0.000 1.609 257 C CA -0.822 58.226 59.018 0.050 0.000 1.916 257 C CB 0.252 27.929 27.740 -0.104 0.000 1.954 257 C HN 0.721 nan 8.230 nan 0.000 0.508 258 Y N 0.649 120.932 120.300 -0.028 0.000 2.242 258 Y HA 0.077 4.628 4.550 0.001 0.000 0.291 258 Y C 2.694 178.579 175.900 -0.025 0.000 1.137 258 Y CA 2.955 61.051 58.100 -0.007 0.000 1.181 258 Y CB -0.571 37.897 38.460 0.012 0.000 0.989 258 Y HN 0.879 nan 8.280 nan 0.000 0.527 259 E N -1.492 118.745 120.200 0.060 0.000 2.481 259 E HA -0.085 4.265 4.350 0.000 0.000 0.195 259 E C 2.021 178.601 176.600 -0.033 0.000 1.047 259 E CA 0.826 57.231 56.400 0.007 0.000 0.867 259 E CB -1.614 28.105 29.700 0.031 0.000 0.858 259 E HN 0.612 nan 8.360 nan 0.000 0.513 260 C N 0.644 119.919 119.300 -0.041 0.000 2.398 260 C HA -0.084 4.376 4.460 0.000 0.000 0.276 260 C C 1.329 176.291 174.990 -0.046 0.000 1.222 260 C CA 0.929 59.926 59.018 -0.035 0.000 1.746 260 C CB -0.125 27.598 27.740 -0.030 0.000 2.039 260 C HN 0.629 nan 8.230 nan 0.000 0.470 273 E N 1.287 121.491 120.200 0.006 0.000 2.437 273 E HA -0.058 4.292 4.350 0.000 0.000 0.189 273 E C 0.540 177.165 176.600 0.042 0.000 1.054 273 E CA 0.595 57.005 56.400 0.016 0.000 0.874 273 E CB 0.315 30.018 29.700 0.006 0.000 1.011 273 E HN 0.621 nan 8.360 nan 0.000 0.474 274 N N 0.268 118.992 118.700 0.040 0.000 2.402 274 N HA -0.085 4.655 4.740 0.000 0.000 0.174 274 N C 1.762 177.327 175.510 0.091 0.000 1.027 274 N CA 0.238 53.332 53.050 0.074 0.000 0.891 274 N CB -0.207 38.305 38.487 0.042 0.000 1.016 274 N HN 0.086 nan 8.380 nan 0.000 0.439 275 I N 2.015 122.610 120.570 0.042 0.000 2.353 275 I HA -0.132 4.038 4.170 0.000 0.000 0.248 275 I C 1.363 177.482 176.117 0.002 0.000 1.119 275 I CA 1.107 62.417 61.300 0.016 0.000 1.417 275 I CB -0.225 37.776 38.000 0.001 0.000 1.078 275 I HN -0.038 nan 8.210 nan 0.000 0.421 276 D N -0.981 119.426 120.400 0.013 0.000 2.178 276 D HA -0.238 4.402 4.640 0.000 0.000 0.202 276 D C 1.931 178.238 176.300 0.011 0.000 0.974 276 D CA 1.242 55.239 54.000 -0.005 0.000 0.841 276 D CB -0.148 40.648 40.800 -0.006 0.000 0.953 276 D HN 0.504 nan 8.370 nan 0.000 0.478 277 H N 1.573 120.623 119.070 -0.033 0.000 2.326 277 H HA 0.016 4.572 4.556 0.000 0.000 0.301 277 H C 1.799 177.111 175.328 -0.026 0.000 1.081 277 H CA 1.653 57.684 56.048 -0.029 0.000 1.334 277 H CB 0.168 29.918 29.762 -0.020 0.000 1.385 277 H HN -0.082 nan 8.280 nan 0.000 0.504 278 K N 0.030 120.237 120.400 -0.322 0.000 2.057 278 K HA -0.078 4.242 4.320 0.000 0.000 0.207 278 K C 2.363 178.840 176.600 -0.206 0.000 1.049 278 K CA 1.526 57.621 56.287 -0.321 0.000 0.931 278 K CB -0.070 32.354 32.500 -0.126 0.000 0.714 278 K HN 0.326 nan 8.250 nan 0.000 0.440 279 I N 1.902 122.392 120.570 -0.135 0.000 2.163 279 I HA -0.344 3.826 4.170 0.000 0.000 0.243 279 I C 2.931 178.974 176.117 -0.123 0.000 1.085 279 I CA 1.960 63.194 61.300 -0.109 0.000 1.347 279 I CB -0.556 37.389 38.000 -0.091 0.000 1.044 279 I HN 0.229 nan 8.210 nan 0.000 0.408 280 K N 0.745 121.064 120.400 -0.135 0.000 2.032 280 K HA -0.197 4.123 4.320 0.000 0.000 0.209 280 K C 2.018 178.551 176.600 -0.112 0.000 1.048 280 K CA 1.911 58.128 56.287 -0.118 0.000 0.927 280 K CB -1.398 31.053 32.500 -0.081 0.000 0.712 280 K HN 0.357 nan 8.250 nan 0.000 0.441 281 L N -0.092 121.022 121.223 -0.181 0.000 2.046 281 L HA -0.057 4.283 4.340 0.000 0.000 0.208 281 L C 2.612 179.436 176.870 -0.077 0.000 1.077 281 L CA 1.480 56.232 54.840 -0.146 0.000 0.747 281 L CB -0.097 41.810 42.059 -0.253 0.000 0.896 281 L HN 0.466 nan 8.230 nan 0.000 0.432 282 I N -0.252 120.270 120.570 -0.080 0.000 2.179 282 I HA -0.296 3.874 4.170 0.000 0.000 0.242 282 I C 1.941 178.066 176.117 0.012 0.000 1.088 282 I CA 1.130 62.413 61.300 -0.028 0.000 1.357 282 I CB -0.498 37.482 38.000 -0.033 0.000 1.051 282 I HN 0.345 nan 8.210 nan 0.000 0.409 283 N N 0.591 119.280 118.700 -0.018 0.000 2.381 283 N HA -0.132 4.608 4.740 0.000 0.000 0.182 283 N C 1.984 177.530 175.510 0.060 0.000 1.025 283 N CA 1.559 54.610 53.050 0.001 0.000 0.888 283 N CB -0.343 38.093 38.487 -0.086 0.000 0.965 283 N HN 0.408 nan 8.380 nan 0.000 0.438 284 S N 0.439 116.159 115.700 0.033 0.000 2.447 284 S HA 0.010 4.480 4.470 0.000 0.000 0.233 284 S C 1.620 176.272 174.600 0.086 0.000 1.006 284 S CA 0.465 58.699 58.200 0.057 0.000 0.957 284 S CB -0.019 63.197 63.200 0.028 0.000 0.773 284 S HN 0.249 nan 8.310 nan 0.000 0.507 285 R N -0.376 120.174 120.500 0.085 0.000 2.334 285 R HA 0.316 4.656 4.340 0.000 0.000 0.216 285 R C -0.172 176.190 176.300 0.104 0.000 0.905 285 R CA -0.381 55.763 56.100 0.074 0.000 1.064 285 R CB -0.132 30.194 30.300 0.043 0.000 1.046 285 R HN 0.473 nan 8.270 nan 0.000 0.508 286 F N 2.922 122.880 119.950 0.013 0.000 2.602 286 F HA -0.022 4.505 4.527 0.000 0.000 0.385 286 F C -0.051 175.770 175.800 0.035 0.000 1.063 286 F CA 0.495 58.508 58.000 0.021 0.000 1.233 286 F CB 0.379 39.392 39.000 0.023 0.000 1.067 286 F HN -0.281 nan 8.300 nan 0.000 0.564 287 K N 7.515 127.437 120.400 -0.795 0.000 2.397 287 K HA 0.391 4.711 4.320 0.000 0.000 0.253 287 K C -2.556 173.405 176.600 -1.066 0.000 0.932 287 K CA -1.896 53.948 56.287 -0.738 0.000 0.795 287 K CB 1.831 34.147 32.500 -0.307 0.000 1.159 287 K HN 0.342 nan 8.250 nan 0.000 0.424 288 P HA 0.038 nan 4.420 nan 0.000 0.271 288 P C -0.869 176.344 177.300 -0.144 0.000 1.216 288 P CA -0.366 62.546 63.100 -0.313 0.000 0.776 288 P CB 0.624 32.445 31.700 0.201 0.000 0.881 289 A N 2.220 125.011 122.820 -0.049 0.000 2.990 289 A HA 0.328 4.648 4.320 0.000 0.000 0.282 289 A C 0.878 178.432 177.584 -0.049 0.000 1.688 289 A CA -0.157 51.850 52.037 -0.050 0.000 1.391 289 A CB -1.426 17.552 19.000 -0.036 0.000 1.112 289 A HN 0.599 nan 8.150 nan 0.000 0.588 290 T N -1.655 112.857 114.554 -0.069 0.000 2.828 290 T HA 0.585 4.935 4.350 0.000 0.000 0.290 290 T C -0.604 174.102 174.700 0.011 0.000 1.019 290 T CA -0.270 61.739 62.100 -0.151 0.000 1.031 290 T CB 0.774 69.536 68.868 -0.177 0.000 1.001 290 T HN 0.801 nan 8.240 nan 0.000 0.531 291 F N 0.696 120.486 119.950 -0.266 0.000 2.911 291 F HA 0.569 5.095 4.527 -0.000 0.000 0.349 291 F C 0.635 176.316 175.800 -0.199 0.000 1.222 291 F CA -1.014 56.879 58.000 -0.179 0.000 1.164 291 F CB 0.345 39.259 39.000 -0.143 0.000 1.454 291 F HN 0.865 nan 8.300 nan 0.000 0.616 292 A N 6.224 128.834 122.820 -0.351 0.000 1.896 292 A HA -0.140 4.180 4.320 0.000 0.000 0.220 292 A C -0.960 176.347 177.584 -0.461 0.000 1.206 292 A CA 2.553 54.367 52.037 -0.373 0.000 0.647 292 A CB -1.796 17.029 19.000 -0.291 0.000 0.828 292 A HN 0.620 nan 8.150 nan 0.000 0.455 293 P HA -0.132 nan 4.420 nan 0.000 0.216 293 P C 1.654 178.795 177.300 -0.266 0.000 1.153 293 P CA 1.636 64.451 63.100 -0.475 0.000 0.858 293 P CB -0.174 31.159 31.700 -0.611 0.000 0.789 294 V N -0.191 119.604 119.914 -0.199 0.000 2.261 294 V HA -0.278 3.842 4.120 0.000 0.000 0.246 294 V C 2.344 178.375 176.094 -0.105 0.000 1.047 294 V CA 2.340 64.597 62.300 -0.072 0.000 1.015 294 V CB -1.610 30.206 31.823 -0.012 0.000 0.642 294 V HN 0.146 nan 8.190 nan 0.000 0.446 295 N N 0.920 119.490 118.700 -0.217 0.000 2.037 295 N HA -0.246 4.494 4.740 0.000 0.000 0.196 295 N C 1.566 176.967 175.510 -0.182 0.000 1.034 295 N CA 2.286 55.241 53.050 -0.159 0.000 0.861 295 N CB -0.241 38.105 38.487 -0.234 0.000 1.039 295 N HN 0.492 nan 8.380 nan 0.000 0.427 296 N N -0.424 118.083 118.700 -0.322 0.000 2.188 296 N HA -0.073 4.667 4.740 0.000 0.000 0.184 296 N C 1.710 177.101 175.510 -0.199 0.000 1.018 296 N CA 0.829 53.631 53.050 -0.413 0.000 0.858 296 N CB -0.563 37.648 38.487 -0.461 0.000 0.989 296 N HN 0.096 nan 8.380 nan 0.000 0.426 297 V N 1.536 121.370 119.914 -0.134 0.000 2.255 297 V HA -0.254 3.867 4.120 0.000 0.000 0.247 297 V C 2.397 178.439 176.094 -0.087 0.000 1.051 297 V CA 1.954 64.204 62.300 -0.082 0.000 1.018 297 V CB -1.117 30.690 31.823 -0.026 0.000 0.641 297 V HN 0.327 nan 8.190 nan 0.000 0.445 298 A N 0.022 122.831 122.820 -0.018 0.000 1.873 298 A HA -0.237 4.083 4.320 0.000 0.000 0.218 298 A C 2.432 180.002 177.584 -0.022 0.000 1.193 298 A CA 2.669 54.727 52.037 0.035 0.000 0.629 298 A CB -1.009 18.083 19.000 0.153 0.000 0.826 298 A HN 0.630 nan 8.150 nan 0.000 0.447 299 A N -0.464 122.342 122.820 -0.022 0.000 1.902 299 A HA 0.161 4.481 4.320 0.000 0.000 0.217 299 A C 2.521 180.086 177.584 -0.032 0.000 1.181 299 A CA 2.233 54.270 52.037 -0.001 0.000 0.623 299 A CB -1.031 17.981 19.000 0.020 0.000 0.818 299 A HN 1.122 nan 8.150 nan 0.000 0.443 300 A N -0.323 122.453 122.820 -0.074 0.000 1.877 300 A HA -0.013 4.307 4.320 0.000 0.000 0.216 300 A C 2.148 179.632 177.584 -0.167 0.000 1.186 300 A CA 1.514 53.501 52.037 -0.084 0.000 0.620 300 A CB -0.591 18.363 19.000 -0.077 0.000 0.822 300 A HN 0.462 nan 8.150 nan 0.000 0.443 301 L N -0.952 120.065 121.223 -0.344 0.000 2.156 301 L HA -0.162 4.178 4.340 0.000 0.000 0.208 301 L C 2.768 179.331 176.870 -0.511 0.000 1.095 301 L CA 0.978 55.439 54.840 -0.632 0.000 0.770 301 L CB -0.630 40.632 42.059 -1.328 0.000 0.914 301 L HN 0.681 nan 8.230 nan 0.000 0.439 302 C N 0.312 119.439 119.300 -0.288 0.000 2.436 302 C HA -0.161 4.299 4.460 0.000 0.000 0.277 302 C C 3.153 178.163 174.990 0.033 0.000 1.241 302 C CA 0.927 59.955 59.018 0.016 0.000 1.721 302 C CB -0.725 27.070 27.740 0.091 0.000 2.043 302 C HN 0.563 nan 8.230 nan 0.000 0.472 303 A N 0.710 123.535 122.820 0.009 0.000 1.917 303 A HA 0.022 4.342 4.320 0.000 0.000 0.219 303 A C 2.545 180.154 177.584 0.041 0.000 1.182 303 A CA 2.647 54.705 52.037 0.035 0.000 0.633 303 A CB -1.335 17.684 19.000 0.031 0.000 0.819 303 A HN 1.004 nan 8.150 nan 0.000 0.448 304 A N -0.157 122.665 122.820 0.002 0.000 1.908 304 A HA -0.232 4.088 4.320 0.000 0.000 0.218 304 A C 1.781 179.394 177.584 0.049 0.000 1.181 304 A CA 2.129 54.179 52.037 0.022 0.000 0.627 304 A CB -0.666 18.320 19.000 -0.023 0.000 0.818 304 A HN 0.461 nan 8.150 nan 0.000 0.445 305 D N -0.760 119.675 120.400 0.060 0.000 2.224 305 D HA -0.035 4.605 4.640 0.000 0.000 0.205 305 D C 1.976 178.344 176.300 0.113 0.000 0.965 305 D CA 0.968 55.023 54.000 0.092 0.000 0.852 305 D CB -0.171 40.723 40.800 0.157 0.000 0.947 305 D HN 0.215 nan 8.370 nan 0.000 0.494 306 V N 0.744 120.727 119.914 0.115 0.000 2.358 306 V HA -0.179 3.941 4.120 0.000 0.000 0.246 306 V C 2.408 178.597 176.094 0.159 0.000 1.047 306 V CA 1.024 63.416 62.300 0.154 0.000 1.035 306 V CB -0.252 31.648 31.823 0.129 0.000 0.658 306 V HN 0.192 nan 8.190 nan 0.000 0.452 307 I N -0.420 120.225 120.570 0.126 0.000 2.226 307 I HA -0.246 3.924 4.170 0.000 0.000 0.245 307 I C 2.496 178.678 176.117 0.108 0.000 1.100 307 I CA 1.635 63.022 61.300 0.145 0.000 1.374 307 I CB -0.314 37.811 38.000 0.210 0.000 1.057 307 I HN 0.253 nan 8.210 nan 0.000 0.413 308 K N -0.031 120.368 120.400 -0.001 0.000 2.103 308 K HA -0.141 4.179 4.320 0.000 0.000 0.204 308 K C 2.068 178.567 176.600 -0.168 0.000 1.052 308 K CA 1.197 57.310 56.287 -0.289 0.000 0.945 308 K CB -0.221 32.058 32.500 -0.368 0.000 0.722 308 K HN 0.124 nan 8.250 nan 0.000 0.443 309 F N 2.140 122.008 119.950 -0.136 0.000 2.102 309 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 309 F C 1.938 177.681 175.800 -0.095 0.000 1.105 309 F CA 1.399 59.334 58.000 -0.108 0.000 1.239 309 F CB -0.246 38.716 39.000 -0.063 0.000 0.991 309 F HN -0.017 nan 8.300 nan 0.000 0.474 310 I N -0.086 120.407 120.570 -0.128 0.000 2.480 310 I HA 0.188 4.358 4.170 0.000 0.000 0.251 310 I C 2.224 178.215 176.117 -0.211 0.000 1.124 310 I CA 1.866 63.026 61.300 -0.233 0.000 1.444 310 I CB -1.352 36.615 38.000 -0.055 0.000 1.098 310 I HN 0.060 nan 8.210 nan 0.000 0.428 311 G N 0.114 108.838 108.800 -0.128 0.000 2.443 311 G HA2 -0.046 3.915 3.960 0.000 0.000 0.219 311 G HA3 -0.046 3.915 3.960 0.000 0.000 0.219 311 G C 1.363 176.201 174.900 -0.103 0.000 1.131 311 G CA 1.215 46.264 45.100 -0.085 0.000 0.775 311 G HN 0.841 nan 8.290 nan 0.000 0.547 312 K N -1.387 118.883 120.400 -0.216 0.000 3.407 312 K HA -0.322 3.998 4.320 0.000 0.000 0.312 312 K C 1.280 177.763 176.600 -0.194 0.000 1.302 312 K CA 2.240 58.387 56.287 -0.235 0.000 0.931 312 K CB -3.070 29.301 32.500 -0.215 0.000 1.257 312 K HN 1.317 nan 8.250 nan 0.000 0.454 313 Y N -2.142 118.013 120.300 -0.243 0.000 2.510 313 Y HA 0.642 5.192 4.550 0.000 0.000 0.273 313 Y C 0.901 176.659 175.900 -0.237 0.000 1.119 313 Y CA 0.269 58.221 58.100 -0.246 0.000 1.286 313 Y CB 0.488 38.777 38.460 -0.286 0.000 1.061 313 Y HN 0.565 nan 8.280 nan 0.000 0.542 314 S N 0.097 115.376 115.700 -0.702 0.000 2.537 314 S HA 0.199 4.669 4.470 0.000 0.000 0.271 314 S C -1.621 172.727 174.600 -0.420 0.000 1.148 314 S CA -0.872 56.990 58.200 -0.564 0.000 0.868 314 S CB 1.384 64.042 63.200 -0.904 0.000 1.115 314 S HN 0.372 nan 8.310 nan 0.000 0.461 315 E N 2.862 122.928 120.200 -0.223 0.000 2.324 315 E HA 0.279 4.629 4.350 0.000 0.000 0.271 315 E C -2.235 174.301 176.600 -0.106 0.000 1.028 315 E CA -1.818 54.503 56.400 -0.132 0.000 0.890 315 E CB 0.500 30.159 29.700 -0.068 0.000 1.004 315 E HN 0.296 nan 8.360 nan 0.000 0.431 316 P HA -0.066 nan 4.420 nan 0.000 0.266 316 P C 0.437 177.753 177.300 0.026 0.000 1.195 316 P CA 0.303 63.404 63.100 0.001 0.000 0.768 316 P CB 0.562 32.287 31.700 0.041 0.000 0.838 317 L N 1.494 122.773 121.223 0.094 0.000 2.217 317 L HA -0.112 4.228 4.340 0.000 0.000 0.211 317 L C 1.764 178.640 176.870 0.010 0.000 1.107 317 L CA 1.725 56.625 54.840 0.101 0.000 0.783 317 L CB -0.570 41.633 42.059 0.241 0.000 0.919 317 L HN 0.432 nan 8.230 nan 0.000 0.442 318 S N -0.912 114.786 115.700 -0.004 0.000 2.597 318 S HA 0.226 4.696 4.470 0.000 0.000 0.224 318 S C 0.570 175.105 174.600 -0.108 0.000 0.955 318 S CA -0.523 57.592 58.200 -0.141 0.000 0.933 318 S CB -0.523 62.543 63.200 -0.224 0.000 0.788 318 S HN 0.164 nan 8.310 nan 0.000 0.488 319 L N 2.891 124.069 121.223 -0.075 0.000 2.559 319 L HA 0.118 4.458 4.340 0.000 0.000 0.274 319 L C 0.471 177.292 176.870 -0.083 0.000 1.205 319 L CA -0.061 54.729 54.840 -0.082 0.000 0.907 319 L CB -0.354 41.670 42.059 -0.058 0.000 1.153 319 L HN 0.349 nan 8.230 nan 0.000 0.490 320 N N 1.311 119.962 118.700 -0.082 0.000 2.778 320 N HA -0.199 4.541 4.740 0.000 0.000 0.249 320 N C -0.401 175.053 175.510 -0.092 0.000 1.069 320 N CA 1.200 54.207 53.050 -0.073 0.000 0.831 320 N CB -0.763 37.688 38.487 -0.060 0.000 1.142 320 N HN 0.547 nan 8.380 nan 0.000 0.573 321 K N 0.274 120.604 120.400 -0.117 0.000 2.482 321 K HA 0.403 4.723 4.320 0.000 0.000 0.251 321 K C -0.325 176.163 176.600 -0.186 0.000 0.936 321 K CA -0.472 55.723 56.287 -0.153 0.000 0.791 321 K CB 2.317 34.713 32.500 -0.173 0.000 1.213 321 K HN 0.097 nan 8.250 nan 0.000 0.428 322 R N 4.073 124.472 120.500 -0.168 0.000 2.229 322 R HA 0.457 4.797 4.340 0.000 0.000 0.332 322 R C -0.961 175.229 176.300 -0.182 0.000 0.989 322 R CA -0.404 55.602 56.100 -0.157 0.000 0.842 322 R CB 0.401 30.652 30.300 -0.081 0.000 1.119 322 R HN 0.582 nan 8.270 nan 0.000 0.456 323 I N 3.292 123.670 120.570 -0.321 0.000 2.354 323 I HA 0.384 4.554 4.170 0.000 0.000 0.292 323 I C 0.518 176.638 176.117 0.005 0.000 0.989 323 I CA -0.704 60.446 61.300 -0.251 0.000 1.188 323 I CB 2.178 39.852 38.000 -0.544 0.000 1.342 323 I HN 0.673 nan 8.210 nan 0.000 0.457 324 G N 6.608 115.529 108.800 0.202 0.000 2.416 324 G HA2 0.731 4.691 3.960 0.000 0.000 0.324 324 G HA3 0.731 4.691 3.960 0.000 0.000 0.324 324 G C -0.963 174.221 174.900 0.473 0.000 1.194 324 G CA -0.362 44.901 45.100 0.272 0.000 0.922 324 G HN 0.398 nan 8.290 nan 0.000 0.467 325 I N 2.152 122.937 120.570 0.358 0.000 2.355 325 I HA 0.275 4.445 4.170 0.000 0.000 0.288 325 I C 0.048 176.393 176.117 0.379 0.000 0.999 325 I CA -0.642 60.912 61.300 0.425 0.000 1.163 325 I CB 1.196 39.371 38.000 0.292 0.000 1.316 325 I HN 0.439 nan 8.210 nan 0.000 0.454 326 W N 4.413 125.780 121.300 0.110 0.000 2.202 326 W HA 0.146 4.808 4.660 0.002 0.000 0.332 326 W C 1.191 177.764 176.519 0.091 0.000 1.263 326 W CA -0.208 57.194 57.345 0.094 0.000 1.223 326 W CB 1.435 30.939 29.460 0.074 0.000 1.128 326 W HN 0.645 nan 8.180 nan 0.000 0.573 327 S N -0.813 115.038 115.700 0.252 0.000 2.506 327 S HA -0.128 4.343 4.470 0.000 0.000 0.219 327 S C 0.737 175.448 174.600 0.184 0.000 1.031 327 S CA 0.578 58.899 58.200 0.202 0.000 0.911 327 S CB -0.059 63.259 63.200 0.197 0.000 0.812 327 S HN 0.553 nan 8.310 nan 0.000 0.497 328 D N 1.528 122.044 120.400 0.193 0.000 2.349 328 D HA 0.133 4.773 4.640 0.000 0.000 0.214 328 D C 0.509 176.903 176.300 0.156 0.000 1.063 328 D CA -0.098 53.991 54.000 0.147 0.000 0.847 328 D CB -0.183 40.680 40.800 0.105 0.000 0.933 328 D HN 0.811 nan 8.370 nan 0.000 0.513 329 E N -0.561 119.761 120.200 0.203 0.000 2.449 329 E HA 0.424 4.774 4.350 0.000 0.000 0.278 329 E C -1.195 175.471 176.600 0.111 0.000 0.992 329 E CA -1.149 55.323 56.400 0.119 0.000 0.807 329 E CB 0.951 30.685 29.700 0.056 0.000 1.350 329 E HN -0.138 nan 8.360 nan 0.000 0.462 330 I N 1.603 122.201 120.570 0.047 0.000 2.329 330 I HA 0.246 4.416 4.170 0.000 0.000 0.295 330 I C -0.237 175.872 176.117 -0.013 0.000 1.109 330 I CA 0.571 61.895 61.300 0.041 0.000 1.297 330 I CB 0.094 38.111 38.000 0.028 0.000 1.433 330 I HN 0.460 nan 8.210 nan 0.000 0.509 331 K N 6.792 127.205 120.400 0.021 0.000 2.582 331 K HA 0.536 4.856 4.320 0.000 0.000 0.259 331 K C -1.780 174.872 176.600 0.087 0.000 0.973 331 K CA -0.419 55.809 56.287 -0.099 0.000 0.880 331 K CB 1.248 33.442 32.500 -0.509 0.000 1.310 331 K HN 0.417 nan 8.250 nan 0.000 0.443 332 I N 3.984 124.597 120.570 0.071 0.000 2.465 332 I HA 0.355 4.525 4.170 0.000 0.000 0.291 332 I C -0.808 175.401 176.117 0.153 0.000 1.014 332 I CA -0.866 60.552 61.300 0.196 0.000 1.093 332 I CB 1.803 39.908 38.000 0.176 0.000 1.267 332 I HN 0.606 nan 8.210 nan 0.000 0.431 333 H N 5.294 124.458 119.070 0.157 0.000 2.759 333 H HA 0.480 5.036 4.556 -0.000 0.000 0.354 333 H C -1.380 174.028 175.328 0.133 0.000 1.074 333 H CA -0.489 55.617 56.048 0.096 0.000 1.226 333 H CB 2.245 32.041 29.762 0.056 0.000 1.648 333 H HN 0.634 nan 8.280 nan 0.000 0.529 334 S N 4.247 119.614 115.700 -0.554 0.000 2.475 334 S HA 0.375 4.845 4.470 0.000 0.000 0.298 334 S C -0.376 173.880 174.600 -0.574 0.000 1.119 334 S CA -0.985 56.963 58.200 -0.420 0.000 1.085 334 S CB 2.335 65.389 63.200 -0.244 0.000 1.028 334 S HN 0.665 nan 8.310 nan 0.000 0.489 335 Q N 2.109 121.756 119.800 -0.254 0.000 2.243 335 Q HA 0.287 4.627 4.340 0.000 0.000 0.252 335 Q C -0.177 175.749 176.000 -0.122 0.000 0.909 335 Q CA -0.584 55.149 55.803 -0.117 0.000 0.922 335 Q CB 0.904 29.634 28.738 -0.013 0.000 1.215 335 Q HN 0.724 nan 8.270 nan 0.000 0.427 336 N N 3.045 121.690 118.700 -0.091 0.000 2.452 336 N HA 0.011 4.751 4.740 0.000 0.000 0.266 336 N C -0.489 174.968 175.510 -0.089 0.000 1.209 336 N CA 0.613 53.613 53.050 -0.083 0.000 0.929 336 N CB 0.552 39.005 38.487 -0.057 0.000 1.063 336 N HN 0.629 nan 8.380 nan 0.000 0.472 337 M N 2.655 122.199 119.600 -0.092 0.000 3.002 337 M HA 0.187 4.667 4.480 0.000 0.000 0.398 337 M C 0.740 177.004 176.300 -0.060 0.000 1.366 337 M CA -0.567 54.678 55.300 -0.093 0.000 0.824 337 M CB 0.727 33.258 32.600 -0.116 0.000 1.414 337 M HN 0.372 nan 8.290 nan 0.000 0.501 338 G N 1.306 110.076 108.800 -0.051 0.000 2.614 338 G HA2 0.201 4.161 3.960 0.000 0.000 0.239 338 G HA3 0.201 4.161 3.960 0.000 0.000 0.239 338 G C -0.109 174.777 174.900 -0.023 0.000 1.240 338 G CA -0.345 44.734 45.100 -0.036 0.000 0.842 338 G HN 0.518 nan 8.290 nan 0.000 0.584 339 R N 0.319 120.811 120.500 -0.013 0.000 2.449 339 R HA 0.213 4.553 4.340 0.000 0.000 0.296 339 R C 0.249 176.547 176.300 -0.004 0.000 1.047 339 R CA -0.010 56.090 56.100 0.000 0.000 1.018 339 R CB 0.246 30.549 30.300 0.006 0.000 0.962 339 R HN 0.368 nan 8.270 nan 0.000 0.428 340 S N 5.481 121.181 115.700 -0.002 0.000 2.465 340 S HA 0.246 4.716 4.470 0.000 0.000 0.279 340 S C -1.360 173.240 174.600 0.001 0.000 1.201 340 S CA -1.758 56.440 58.200 -0.004 0.000 1.053 340 S CB 1.234 64.430 63.200 -0.007 0.000 0.953 340 S HN 0.618 nan 8.310 nan 0.000 0.488 341 P HA -0.047 nan 4.420 nan 0.000 0.223 341 P C 0.770 178.071 177.300 0.002 0.000 1.144 341 P CA 0.681 63.781 63.100 0.000 0.000 0.783 341 P CB 0.224 31.923 31.700 -0.002 0.000 0.771 342 V N -0.776 119.139 119.914 0.001 0.000 3.176 342 V HA 0.174 4.294 4.120 0.000 0.000 0.332 342 V C 0.742 176.837 176.094 0.002 0.000 1.414 342 V CA -0.585 61.716 62.300 0.001 0.000 1.133 342 V CB -0.635 31.188 31.823 -0.000 0.000 1.088 342 V HN 0.103 nan 8.190 nan 0.000 0.473 343 C N -0.087 119.215 119.300 0.003 0.000 2.703 343 C HA 0.188 4.648 4.460 0.000 0.000 0.411 343 C C 2.380 177.373 174.990 0.006 0.000 1.290 343 C CA 1.022 60.042 59.018 0.004 0.000 2.054 343 C CB 1.038 28.782 27.740 0.007 0.000 2.732 343 C HN 0.666 nan 8.230 nan 0.000 0.650 344 S N 2.087 117.791 115.700 0.006 0.000 2.348 344 S HA -0.095 4.375 4.470 0.000 0.000 0.219 344 S C 1.732 176.337 174.600 0.008 0.000 1.033 344 S CA 1.383 59.588 58.200 0.008 0.000 0.974 344 S CB -0.267 62.939 63.200 0.011 0.000 0.868 344 S HN 0.765 nan 8.310 nan 0.000 0.459 345 V N 2.413 122.330 119.914 0.005 0.000 2.283 345 V HA -0.096 4.025 4.120 0.000 0.000 0.243 345 V C 1.529 177.622 176.094 -0.001 0.000 1.039 345 V CA 0.952 63.251 62.300 -0.002 0.000 1.016 345 V CB -1.067 30.747 31.823 -0.015 0.000 0.650 345 V HN 0.701 nan 8.190 nan 0.000 0.449 346 C N -0.128 119.177 119.300 0.009 0.000 2.335 346 C HA 0.856 5.316 4.460 0.000 0.000 0.363 346 C C 1.121 176.128 174.990 0.028 0.000 1.198 346 C CA -0.765 58.272 59.018 0.033 0.000 2.279 346 C CB -0.051 27.735 27.740 0.075 0.000 2.334 346 C HN 0.961 nan 8.230 nan 0.000 0.559 347 G N 0.000 108.819 108.800 0.032 0.000 5.446 347 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 347 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 347 G CA 0.000 45.112 45.100 0.020 0.000 0.502 347 G HN 0.000 nan 8.290 nan 0.000 0.925