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 1q52_1_B DATA FIRST_RESID 18 DATA SEQUENCE NPFDAKAWRL VDGFDDLTDI TYHRHVDDAT VRVAFNRPEV RNAFRPHTVD DATA SEQUENCE ELYRVLDHAR MSPDVGVVLL TGNGPSPKDG GWAFCSGGDX XXXXXXXXXX DATA SEQUENCE XXXXXXXTVD VARAGRLHIL EVQRLIRFMP KVVICLVNGW AAGGGHSLHV DATA SEQUENCE VCDLTLASRE YARFKQTDAD VGSFDGGYGS AYLARQVGQK FAREIFFLGR DATA SEQUENCE TYTAEQMHQM GAVNAVAEHA ELETVGLQWA AEINAKSPQA QRMLKFAFNL DATA SEQUENCE LDDGLVGQQL FAGEATRLAY MTDEAVEGRD AFLQKRPPDW SPFPRYF 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 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.574 175.510 0.106 0.000 1.280 18 N CA 0.000 53.219 53.050 0.282 0.000 0.885 18 N CB 0.000 38.693 38.487 0.344 0.000 1.341 19 P HA 0.020 nan 4.420 nan 0.000 0.220 19 P C 0.224 177.598 177.300 0.124 0.000 1.148 19 P CA 0.729 63.780 63.100 -0.081 0.000 0.803 19 P CB -0.004 31.551 31.700 -0.241 0.000 0.782 20 F N 1.574 121.548 119.950 0.039 0.000 2.472 20 F HA 0.251 4.778 4.527 0.000 0.000 0.364 20 F C 0.142 176.009 175.800 0.111 0.000 1.090 20 F CA -1.218 56.826 58.000 0.074 0.000 1.188 20 F CB 0.105 39.125 39.000 0.033 0.000 1.105 20 F HN -0.262 nan 8.300 nan 0.000 0.536 21 D N 5.404 125.567 120.400 -0.395 0.000 2.460 21 D HA 0.359 4.999 4.640 0.000 0.000 0.232 21 D C 0.770 176.649 176.300 -0.702 0.000 1.079 21 D CA -0.061 53.705 54.000 -0.390 0.000 0.864 21 D CB 1.383 42.088 40.800 -0.159 0.000 1.048 21 D HN 0.646 nan 8.370 nan 0.000 0.523 22 A N 4.493 126.838 122.820 -0.792 0.000 1.986 22 A HA -0.217 4.103 4.320 0.000 0.000 0.220 22 A C 1.863 179.294 177.584 -0.255 0.000 1.171 22 A CA 1.349 53.041 52.037 -0.575 0.000 0.640 22 A CB -0.304 18.608 19.000 -0.147 0.000 0.811 22 A HN 0.609 nan 8.150 nan 0.000 0.451 23 K N -0.448 119.817 120.400 -0.225 0.000 2.442 23 K HA 0.064 4.384 4.320 0.000 0.000 0.198 23 K C 1.727 178.160 176.600 -0.280 0.000 1.042 23 K CA 0.753 56.929 56.287 -0.184 0.000 0.958 23 K CB -0.171 32.241 32.500 -0.146 0.000 0.766 23 K HN 0.468 nan 8.250 nan 0.000 0.474 24 A N -0.132 122.442 122.820 -0.411 0.000 2.218 24 A HA 0.048 4.368 4.320 0.000 0.000 0.209 24 A C -0.316 176.638 177.584 -1.051 0.000 1.168 24 A CA -0.012 51.567 52.037 -0.764 0.000 0.804 24 A CB -0.031 18.510 19.000 -0.764 0.000 0.834 24 A HN 0.247 nan 8.150 nan 0.000 0.482 25 W N -0.582 120.593 121.300 -0.209 0.000 2.844 25 W HA 0.689 5.349 4.660 0.000 0.000 0.340 25 W C -0.145 176.399 176.519 0.042 0.000 1.093 25 W CA -0.785 56.526 57.345 -0.057 0.000 1.212 25 W CB 1.234 30.671 29.460 -0.039 0.000 1.422 25 W HN -0.182 nan 8.180 nan 0.000 0.515 26 R N 2.304 123.044 120.500 0.400 0.000 2.621 26 R HA 0.479 4.819 4.340 0.000 0.000 0.292 26 R C -0.656 175.813 176.300 0.281 0.000 0.969 26 R CA -1.295 54.970 56.100 0.276 0.000 0.887 26 R CB 1.651 32.022 30.300 0.118 0.000 1.180 26 R HN 0.565 nan 8.270 nan 0.000 0.450 27 L N 1.813 123.142 121.223 0.176 0.000 2.543 27 L HA 0.036 4.376 4.340 0.000 0.000 0.285 27 L C 0.306 177.123 176.870 -0.088 0.000 1.236 27 L CA 0.051 54.848 54.840 -0.072 0.000 0.871 27 L CB 0.187 42.219 42.059 -0.045 0.000 1.121 27 L HN 0.161 nan 8.230 nan 0.000 0.501 28 V N 1.777 121.554 119.914 -0.229 0.000 2.498 28 V HA 0.059 4.179 4.120 0.000 0.000 0.279 28 V C -0.249 175.857 176.094 0.020 0.000 1.048 28 V CA -0.782 61.392 62.300 -0.210 0.000 0.967 28 V CB 1.259 32.652 31.823 -0.716 0.000 0.988 28 V HN 0.703 nan 8.190 nan 0.000 0.473 29 D N 3.504 123.934 120.400 0.050 0.000 2.488 29 D HA 0.422 5.062 4.640 0.000 0.000 0.238 29 D C 1.141 177.473 176.300 0.054 0.000 1.138 29 D CA 1.209 55.243 54.000 0.056 0.000 0.873 29 D CB 0.500 41.326 40.800 0.044 0.000 1.183 29 D HN 0.978 nan 8.370 nan 0.000 0.458 30 G N 0.850 109.615 108.800 -0.059 0.000 2.176 30 G HA2 -0.280 3.680 3.960 0.000 0.000 0.232 30 G HA3 -0.280 3.680 3.960 0.000 0.000 0.232 30 G C 0.364 174.905 174.900 -0.597 0.000 0.986 30 G CA -0.515 44.404 45.100 -0.301 0.000 0.643 30 G HN 0.435 nan 8.290 nan 0.000 0.522 31 F N 1.396 121.313 119.950 -0.056 0.000 2.764 31 F HA 0.292 4.819 4.527 0.000 0.000 0.310 31 F C 1.397 177.178 175.800 -0.032 0.000 1.124 31 F CA -0.037 57.941 58.000 -0.036 0.000 1.252 31 F CB 0.570 39.567 39.000 -0.005 0.000 1.010 31 F HN 0.068 nan 8.300 nan 0.000 0.518 32 D N 0.203 120.628 120.400 0.042 0.000 2.271 32 D HA -0.225 4.415 4.640 0.000 0.000 0.207 32 D C 1.686 178.007 176.300 0.035 0.000 0.983 32 D CA 1.548 55.566 54.000 0.030 0.000 0.878 32 D CB -0.128 40.673 40.800 0.003 0.000 0.920 32 D HN 0.391 nan 8.370 nan 0.000 0.479 33 D N 0.506 120.925 120.400 0.033 0.000 2.340 33 D HA -0.075 4.565 4.640 0.000 0.000 0.220 33 D C 0.531 176.883 176.300 0.085 0.000 1.039 33 D CA -0.084 53.942 54.000 0.044 0.000 0.866 33 D CB -0.170 40.645 40.800 0.025 0.000 0.913 33 D HN 0.241 nan 8.370 nan 0.000 0.523 34 L N 1.660 122.946 121.223 0.104 0.000 2.499 34 L HA 0.047 4.387 4.340 0.000 0.000 0.273 34 L C 1.797 178.721 176.870 0.091 0.000 1.195 34 L CA 0.355 55.259 54.840 0.106 0.000 0.882 34 L CB 0.940 43.055 42.059 0.093 0.000 1.133 34 L HN 0.077 nan 8.230 nan 0.000 0.483 35 T N -3.452 111.179 114.554 0.129 0.000 2.999 35 T HA 0.078 4.428 4.350 0.000 0.000 0.247 35 T C 0.862 175.614 174.700 0.086 0.000 1.012 35 T CA -0.030 62.135 62.100 0.107 0.000 1.048 35 T CB 0.236 69.183 68.868 0.132 0.000 1.020 35 T HN 0.459 nan 8.240 nan 0.000 0.478 36 D N 0.440 120.890 120.400 0.084 0.000 2.407 36 D HA 0.357 4.998 4.640 0.000 0.000 0.208 36 D C -0.087 176.219 176.300 0.009 0.000 1.083 36 D CA 0.051 54.094 54.000 0.072 0.000 0.844 36 D CB 0.621 41.480 40.800 0.098 0.000 0.967 36 D HN 0.349 nan 8.370 nan 0.000 0.506 37 I N 0.421 120.960 120.570 -0.052 0.000 2.769 37 I HA 0.245 4.415 4.170 0.000 0.000 0.298 37 I C 0.003 176.057 176.117 -0.105 0.000 1.128 37 I CA -0.708 60.507 61.300 -0.142 0.000 1.031 37 I CB 1.924 39.783 38.000 -0.236 0.000 1.235 37 I HN -0.214 nan 8.210 nan 0.000 0.423 38 T N 1.301 115.783 114.554 -0.120 0.000 2.912 38 T HA 0.682 5.032 4.350 0.000 0.000 0.288 38 T C -1.272 173.381 174.700 -0.079 0.000 1.030 38 T CA -0.687 61.357 62.100 -0.093 0.000 1.020 38 T CB 2.430 71.273 68.868 -0.041 0.000 1.056 38 T HN 0.410 nan 8.240 nan 0.000 0.480 39 Y N 1.542 121.632 120.300 -0.350 0.000 2.332 39 Y HA 0.545 5.095 4.550 0.000 0.000 0.325 39 Y C -1.550 174.102 175.900 -0.413 0.000 1.054 39 Y CA -1.462 56.422 58.100 -0.359 0.000 1.119 39 Y CB 1.014 39.176 38.460 -0.496 0.000 1.168 39 Y HN 0.999 nan 8.280 nan 0.000 0.439 40 H N 2.872 121.878 119.070 -0.107 0.000 2.821 40 H HA 0.702 5.258 4.556 0.000 0.000 0.373 40 H C -1.032 174.348 175.328 0.086 0.000 1.165 40 H CA -1.041 54.985 56.048 -0.037 0.000 1.154 40 H CB 1.822 31.625 29.762 0.068 0.000 1.765 40 H HN 0.544 nan 8.280 nan 0.000 0.549 41 R N 0.830 121.522 120.500 0.320 0.000 2.532 41 R HA 0.255 4.595 4.340 0.000 0.000 0.295 41 R C -0.755 175.836 176.300 0.485 0.000 0.968 41 R CA -0.585 55.730 56.100 0.359 0.000 0.916 41 R CB 0.638 31.004 30.300 0.110 0.000 1.124 41 R HN 0.737 nan 8.270 nan 0.000 0.463 42 H N 3.206 122.414 119.070 0.230 0.000 2.771 42 H HA 0.019 4.575 4.556 0.000 0.000 0.364 42 H C 1.038 176.282 175.328 -0.140 0.000 1.133 42 H CA 0.772 56.669 56.048 -0.251 0.000 1.423 42 H CB 1.311 30.844 29.762 -0.381 0.000 1.425 42 H HN 0.562 nan 8.280 nan 0.000 0.606 43 V N 1.004 120.441 119.914 -0.794 0.000 2.515 43 V HA -0.132 3.988 4.120 0.000 0.000 0.250 43 V C 0.871 176.851 176.094 -0.189 0.000 1.058 43 V CA 1.933 63.987 62.300 -0.410 0.000 1.064 43 V CB -0.058 31.495 31.823 -0.449 0.000 0.675 43 V HN 0.661 nan 8.190 nan 0.000 0.461 44 D N -0.939 119.428 120.400 -0.054 0.000 2.753 44 D HA 0.147 4.787 4.640 0.000 0.000 0.291 44 D C 0.167 176.565 176.300 0.164 0.000 1.075 44 D CA 0.364 54.424 54.000 0.099 0.000 0.946 44 D CB 0.117 40.974 40.800 0.095 0.000 1.376 44 D HN 0.468 nan 8.370 nan 0.000 0.482 45 D N 0.727 121.319 120.400 0.319 0.000 2.329 45 D HA 0.375 5.015 4.640 0.000 0.000 0.246 45 D C 0.210 176.538 176.300 0.048 0.000 1.111 45 D CA -0.314 53.699 54.000 0.022 0.000 0.941 45 D CB 1.018 41.634 40.800 -0.307 0.000 1.169 45 D HN -0.077 nan 8.370 nan 0.000 0.441 46 A N 1.135 123.967 122.820 0.021 0.000 3.029 46 A HA 0.350 4.670 4.320 0.000 0.000 0.251 46 A C -0.086 177.542 177.584 0.073 0.000 1.749 46 A CA -0.005 52.061 52.037 0.049 0.000 1.386 46 A CB -0.753 18.265 19.000 0.030 0.000 1.043 46 A HN 0.345 nan 8.150 nan 0.000 0.638 47 T N -0.002 114.625 114.554 0.122 0.000 2.912 47 T HA 0.560 4.910 4.350 0.000 0.000 0.299 47 T C -0.214 174.702 174.700 0.360 0.000 1.052 47 T CA -0.319 61.896 62.100 0.191 0.000 0.996 47 T CB 1.731 70.673 68.868 0.123 0.000 1.070 47 T HN 0.745 nan 8.240 nan 0.000 0.465 48 V N 0.554 120.675 119.914 0.345 0.000 3.046 48 V HA 0.827 4.947 4.120 0.000 0.000 0.316 48 V C -0.539 175.709 176.094 0.256 0.000 1.104 48 V CA -1.379 61.156 62.300 0.392 0.000 1.006 48 V CB 2.036 34.068 31.823 0.348 0.000 1.058 48 V HN 0.874 nan 8.190 nan 0.000 0.440 49 R N 1.215 121.722 120.500 0.012 0.000 2.451 49 R HA 0.762 5.102 4.340 0.000 0.000 0.307 49 R C -2.031 174.212 176.300 -0.094 0.000 0.965 49 R CA -0.418 55.511 56.100 -0.285 0.000 0.865 49 R CB 1.959 31.593 30.300 -1.111 0.000 1.174 49 R HN 0.759 nan 8.270 nan 0.000 0.455 50 V N 3.449 123.307 119.914 -0.094 0.000 2.448 50 V HA 0.784 4.904 4.120 0.000 0.000 0.295 50 V C -0.499 175.483 176.094 -0.186 0.000 1.025 50 V CA -0.612 61.592 62.300 -0.161 0.000 0.859 50 V CB 1.476 33.149 31.823 -0.249 0.000 0.988 50 V HN 0.919 nan 8.190 nan 0.000 0.431 51 A N 4.130 126.817 122.820 -0.221 0.000 2.486 51 A HA 0.859 5.179 4.320 0.000 0.000 0.300 51 A C -0.968 176.475 177.584 -0.236 0.000 1.048 51 A CA -0.566 51.372 52.037 -0.165 0.000 0.696 51 A CB 0.994 19.938 19.000 -0.094 0.000 1.278 51 A HN 0.576 nan 8.150 nan 0.000 0.405 52 F N 1.425 121.348 119.950 -0.045 0.000 2.572 52 F HA 0.210 4.737 4.527 0.000 0.000 0.370 52 F C 1.301 177.066 175.800 -0.059 0.000 1.103 52 F CA 0.906 58.864 58.000 -0.071 0.000 1.286 52 F CB 0.772 39.703 39.000 -0.116 0.000 1.105 52 F HN 0.689 nan 8.300 nan 0.000 0.583 53 N N 2.267 121.040 118.700 0.122 0.000 2.553 53 N HA 0.206 4.946 4.740 0.000 0.000 0.298 53 N C -0.805 174.732 175.510 0.045 0.000 1.596 53 N CA -0.288 52.787 53.050 0.042 0.000 0.910 53 N CB 0.179 38.664 38.487 -0.004 0.000 1.336 53 N HN 0.461 nan 8.380 nan 0.000 0.497 54 R N 0.322 120.859 120.500 0.062 0.000 2.989 54 R HA 0.291 4.631 4.340 0.000 0.000 0.340 54 R C -1.861 174.426 176.300 -0.021 0.000 1.205 54 R CA -1.238 54.874 56.100 0.020 0.000 1.235 54 R CB 0.886 31.204 30.300 0.031 0.000 1.394 54 R HN 0.187 nan 8.270 nan 0.000 0.598 55 P HA -0.211 nan 4.420 nan 0.000 0.222 55 P C 0.916 178.164 177.300 -0.087 0.000 1.147 55 P CA 1.210 64.270 63.100 -0.066 0.000 0.790 55 P CB 0.345 31.986 31.700 -0.099 0.000 0.780 56 E N 0.356 120.511 120.200 -0.075 0.000 2.338 56 E HA -0.069 4.281 4.350 0.000 0.000 0.197 56 E C 1.031 177.584 176.600 -0.078 0.000 1.007 56 E CA 0.884 57.238 56.400 -0.077 0.000 0.849 56 E CB -0.862 28.802 29.700 -0.061 0.000 0.774 56 E HN 0.135 nan 8.360 nan 0.000 0.506 57 V N 1.497 121.365 119.914 -0.078 0.000 2.940 57 V HA 0.226 4.346 4.120 0.000 0.000 0.366 57 V C 0.182 176.203 176.094 -0.121 0.000 1.353 57 V CA -0.269 61.974 62.300 -0.095 0.000 1.232 57 V CB -0.954 30.820 31.823 -0.083 0.000 1.278 57 V HN 0.203 nan 8.190 nan 0.000 0.546 58 R N 1.303 121.738 120.500 -0.108 0.000 3.641 58 R HA -0.202 4.138 4.340 0.000 0.000 0.286 58 R C 0.499 176.711 176.300 -0.147 0.000 1.153 58 R CA 0.644 56.680 56.100 -0.107 0.000 0.775 58 R CB -1.561 28.653 30.300 -0.144 0.000 1.215 58 R HN 0.596 nan 8.270 nan 0.000 0.474 59 N N -2.386 116.233 118.700 -0.135 0.000 2.725 59 N HA -0.203 4.537 4.740 0.000 0.000 0.249 59 N C -0.046 175.240 175.510 -0.372 0.000 1.103 59 N CA 1.393 54.328 53.050 -0.191 0.000 0.707 59 N CB -0.920 37.457 38.487 -0.183 0.000 1.043 59 N HN 0.613 nan 8.380 nan 0.000 0.553 60 A N 0.182 122.828 122.820 -0.289 0.000 2.445 60 A HA 0.451 4.771 4.320 0.000 0.000 0.242 60 A C 0.412 177.843 177.584 -0.255 0.000 1.075 60 A CA -0.200 51.606 52.037 -0.384 0.000 0.777 60 A CB 0.025 18.841 19.000 -0.307 0.000 1.013 60 A HN 0.302 nan 8.150 nan 0.000 0.493 61 F N 0.536 120.376 119.950 -0.183 0.000 2.421 61 F HA 0.711 5.238 4.527 0.000 0.000 0.337 61 F C 0.501 176.293 175.800 -0.015 0.000 1.105 61 F CA -1.188 56.781 58.000 -0.051 0.000 1.049 61 F CB 0.945 39.958 39.000 0.020 0.000 1.139 61 F HN 0.760 nan 8.300 nan 0.000 0.479 62 R N 2.450 123.100 120.500 0.250 0.000 2.691 62 R HA 0.599 4.940 4.340 0.000 0.000 0.259 62 R C -2.471 173.965 176.300 0.227 0.000 1.048 62 R CA -1.760 54.457 56.100 0.196 0.000 1.086 62 R CB 0.294 30.671 30.300 0.127 0.000 1.166 62 R HN 0.284 nan 8.270 nan 0.000 0.526 63 P HA -0.201 nan 4.420 nan 0.000 0.216 63 P C 0.834 178.234 177.300 0.167 0.000 1.150 63 P CA 1.466 64.669 63.100 0.172 0.000 0.843 63 P CB -0.104 31.682 31.700 0.144 0.000 0.787 64 H N -0.543 118.580 119.070 0.088 0.000 2.352 64 H HA -0.102 4.454 4.556 0.000 0.000 0.299 64 H C 1.543 176.909 175.328 0.063 0.000 1.097 64 H CA 2.317 58.407 56.048 0.071 0.000 1.311 64 H CB -0.880 28.915 29.762 0.054 0.000 1.377 64 H HN -0.026 nan 8.280 nan 0.000 0.504 65 T N -0.219 114.333 114.554 -0.003 0.000 2.684 65 T HA -0.158 4.192 4.350 0.000 0.000 0.267 65 T C 2.271 176.904 174.700 -0.112 0.000 1.036 65 T CA 1.673 63.758 62.100 -0.025 0.000 1.148 65 T CB -0.647 68.338 68.868 0.196 0.000 0.863 65 T HN 0.172 nan 8.240 nan 0.000 0.436 66 V N 2.223 122.078 119.914 -0.098 0.000 2.343 66 V HA -0.180 3.940 4.120 0.000 0.000 0.247 66 V C 2.422 178.303 176.094 -0.355 0.000 1.051 66 V CA 1.694 63.826 62.300 -0.280 0.000 1.036 66 V CB -0.658 30.972 31.823 -0.322 0.000 0.654 66 V HN 0.410 nan 8.190 nan 0.000 0.451 67 D N 0.007 120.300 120.400 -0.179 0.000 2.123 67 D HA -0.182 4.458 4.640 0.000 0.000 0.196 67 D C 2.248 178.498 176.300 -0.083 0.000 0.992 67 D CA 1.501 55.477 54.000 -0.040 0.000 0.833 67 D CB -0.113 40.719 40.800 0.052 0.000 0.954 67 D HN 0.574 nan 8.370 nan 0.000 0.455 68 E N -0.111 119.960 120.200 -0.215 0.000 2.072 68 E HA -0.128 4.222 4.350 0.000 0.000 0.190 68 E C 2.110 178.593 176.600 -0.195 0.000 0.982 68 E CA 0.136 56.424 56.400 -0.187 0.000 0.803 68 E CB -0.055 29.483 29.700 -0.269 0.000 0.755 68 E HN 0.073 nan 8.360 nan 0.000 0.453 69 L N 0.540 121.611 121.223 -0.254 0.000 2.012 69 L HA -0.229 4.111 4.340 0.000 0.000 0.210 69 L C 2.200 178.901 176.870 -0.281 0.000 1.073 69 L CA 1.798 56.441 54.840 -0.329 0.000 0.748 69 L CB -0.830 41.015 42.059 -0.357 0.000 0.891 69 L HN 0.148 nan 8.230 nan 0.000 0.431 70 Y N 0.209 120.322 120.300 -0.312 0.000 2.081 70 Y HA -0.316 4.234 4.550 0.000 0.000 0.280 70 Y C 2.827 178.649 175.900 -0.130 0.000 1.163 70 Y CA 2.179 60.144 58.100 -0.225 0.000 1.135 70 Y CB -0.156 38.163 38.460 -0.234 0.000 0.970 70 Y HN 0.137 nan 8.280 nan 0.000 0.498 71 R N -0.728 119.833 120.500 0.102 0.000 2.091 71 R HA -0.184 4.156 4.340 0.000 0.000 0.238 71 R C 2.167 178.452 176.300 -0.025 0.000 1.136 71 R CA 1.816 57.988 56.100 0.120 0.000 0.959 71 R CB -0.751 29.657 30.300 0.180 0.000 0.856 71 R HN 0.299 nan 8.270 nan 0.000 0.437 72 V N 1.280 121.035 119.914 -0.265 0.000 2.358 72 V HA -0.200 3.920 4.120 0.000 0.000 0.246 72 V C 2.284 177.996 176.094 -0.636 0.000 1.047 72 V CA 1.483 63.347 62.300 -0.726 0.000 1.035 72 V CB -0.289 30.957 31.823 -0.963 0.000 0.658 72 V HN 0.281 nan 8.190 nan 0.000 0.452 73 L N -0.163 120.774 121.223 -0.477 0.000 2.141 73 L HA -0.152 4.188 4.340 0.000 0.000 0.209 73 L C 2.294 178.991 176.870 -0.288 0.000 1.094 73 L CA 1.664 56.276 54.840 -0.379 0.000 0.763 73 L CB -0.556 41.281 42.059 -0.371 0.000 0.908 73 L HN 0.374 nan 8.230 nan 0.000 0.437 74 D N -0.722 119.483 120.400 -0.326 0.000 2.117 74 D HA -0.254 4.386 4.640 0.000 0.000 0.198 74 D C 2.201 178.488 176.300 -0.022 0.000 0.982 74 D CA 1.089 54.964 54.000 -0.209 0.000 0.828 74 D CB 0.001 40.671 40.800 -0.216 0.000 0.967 74 D HN 0.272 nan 8.370 nan 0.000 0.464 75 H N 0.041 119.083 119.070 -0.046 0.000 2.352 75 H HA -0.083 4.473 4.556 0.000 0.000 0.299 75 H C 1.772 177.147 175.328 0.079 0.000 1.097 75 H CA 1.776 57.877 56.048 0.089 0.000 1.311 75 H CB -0.115 29.806 29.762 0.265 0.000 1.377 75 H HN 0.195 nan 8.280 nan 0.000 0.504 76 A N 1.660 124.532 122.820 0.086 0.000 1.933 76 A HA -0.178 4.142 4.320 0.000 0.000 0.218 76 A C 2.624 180.197 177.584 -0.018 0.000 1.175 76 A CA 1.484 53.570 52.037 0.081 0.000 0.628 76 A CB -0.724 18.305 19.000 0.049 0.000 0.814 76 A HN 0.511 nan 8.150 nan 0.000 0.444 77 R N -0.614 119.857 120.500 -0.048 0.000 2.091 77 R HA -0.082 4.258 4.340 0.000 0.000 0.238 77 R C 1.675 177.958 176.300 -0.028 0.000 1.136 77 R CA 1.988 58.069 56.100 -0.031 0.000 0.959 77 R CB -0.284 29.995 30.300 -0.036 0.000 0.856 77 R HN 0.534 nan 8.270 nan 0.000 0.437 78 M N 0.607 120.172 119.600 -0.058 0.000 2.561 78 M HA 0.088 4.568 4.480 0.000 0.000 0.238 78 M C -0.112 176.127 176.300 -0.103 0.000 1.131 78 M CA 0.128 55.391 55.300 -0.062 0.000 1.046 78 M CB 0.784 33.356 32.600 -0.045 0.000 1.532 78 M HN -0.066 nan 8.290 nan 0.000 0.497 79 S N 1.998 117.620 115.700 -0.131 0.000 2.416 79 S HA 0.178 4.648 4.470 0.000 0.000 0.287 79 S C -1.767 172.811 174.600 -0.036 0.000 1.139 79 S CA -1.021 57.114 58.200 -0.108 0.000 1.058 79 S CB 0.603 63.747 63.200 -0.092 0.000 0.967 79 S HN 0.081 nan 8.310 nan 0.000 0.495 80 P HA -0.054 nan 4.420 nan 0.000 0.230 80 P C 0.591 177.893 177.300 0.004 0.000 1.158 80 P CA 0.679 63.775 63.100 -0.007 0.000 0.769 80 P CB 0.029 31.726 31.700 -0.005 0.000 0.807 81 D N -1.679 118.727 120.400 0.011 0.000 2.342 81 D HA 0.031 4.671 4.640 0.000 0.000 0.221 81 D C -0.079 176.242 176.300 0.035 0.000 1.101 81 D CA -0.134 53.879 54.000 0.022 0.000 0.837 81 D CB -0.306 40.510 40.800 0.027 0.000 0.938 81 D HN -0.040 nan 8.370 nan 0.000 0.508 82 V N 0.564 120.500 119.914 0.036 0.000 2.409 82 V HA 0.622 4.742 4.120 0.000 0.000 0.291 82 V C 1.161 177.278 176.094 0.038 0.000 1.020 82 V CA -0.433 61.900 62.300 0.055 0.000 0.848 82 V CB 1.662 33.531 31.823 0.076 0.000 0.990 82 V HN 0.234 nan 8.190 nan 0.000 0.430 83 G N 3.554 112.377 108.800 0.039 0.000 2.850 83 G HA2 0.325 4.285 3.960 0.000 0.000 0.211 83 G HA3 0.325 4.285 3.960 0.000 0.000 0.211 83 G C 0.088 175.007 174.900 0.032 0.000 1.124 83 G CA 0.220 45.334 45.100 0.024 0.000 0.769 83 G HN 0.502 nan 8.290 nan 0.000 0.535 84 V N 0.890 120.837 119.914 0.056 0.000 2.686 84 V HA 0.459 4.579 4.120 0.000 0.000 0.306 84 V C -0.869 175.279 176.094 0.090 0.000 1.065 84 V CA -0.774 61.565 62.300 0.066 0.000 0.894 84 V CB 2.321 34.188 31.823 0.074 0.000 1.004 84 V HN -0.099 nan 8.190 nan 0.000 0.424 85 V N 5.749 125.705 119.914 0.069 0.000 2.398 85 V HA 0.469 4.589 4.120 0.000 0.000 0.286 85 V C -0.169 175.961 176.094 0.059 0.000 1.026 85 V CA -0.494 61.845 62.300 0.066 0.000 0.868 85 V CB 1.619 33.452 31.823 0.017 0.000 0.982 85 V HN 0.632 nan 8.190 nan 0.000 0.443 86 L N 5.883 127.152 121.223 0.077 0.000 2.264 86 L HA 0.510 4.850 4.340 0.000 0.000 0.289 86 L C -0.503 176.368 176.870 0.003 0.000 1.044 86 L CA -0.477 54.390 54.840 0.046 0.000 0.807 86 L CB 1.314 43.427 42.059 0.090 0.000 1.192 86 L HN 0.466 nan 8.230 nan 0.000 0.425 87 L N 3.882 125.105 121.223 -0.001 0.000 2.287 87 L HA 0.709 5.049 4.340 0.000 0.000 0.287 87 L C -0.183 176.759 176.870 0.120 0.000 1.022 87 L CA 0.635 55.500 54.840 0.041 0.000 0.814 87 L CB 1.723 43.822 42.059 0.067 0.000 1.217 87 L HN 0.641 nan 8.230 nan 0.000 0.420 88 T N 2.390 117.090 114.554 0.244 0.000 2.647 88 T HA 0.817 5.167 4.350 0.000 0.000 0.295 88 T C -0.884 174.159 174.700 0.571 0.000 1.126 88 T CA -0.165 62.156 62.100 0.368 0.000 1.040 88 T CB 1.259 70.199 68.868 0.120 0.000 1.472 88 T HN 0.828 nan 8.240 nan 0.000 0.500 89 G N 1.458 110.577 108.800 0.532 0.000 2.495 89 G HA2 0.577 4.537 3.960 0.000 0.000 0.318 89 G HA3 0.577 4.537 3.960 0.000 0.000 0.318 89 G C -0.957 174.083 174.900 0.234 0.000 1.257 89 G CA -0.592 44.736 45.100 0.379 0.000 0.962 89 G HN 0.647 nan 8.290 nan 0.000 0.483 90 N N -0.364 118.415 118.700 0.132 0.000 2.483 90 N HA 0.708 5.448 4.740 0.000 0.000 0.269 90 N C 0.441 176.014 175.510 0.104 0.000 1.209 90 N CA 0.324 53.416 53.050 0.070 0.000 0.969 90 N CB 1.877 40.329 38.487 -0.058 0.000 1.173 90 N HN 0.890 nan 8.380 nan 0.000 0.475 91 G N -0.319 108.537 108.800 0.094 0.000 2.488 91 G HA2 0.464 4.424 3.960 0.000 0.000 0.301 91 G HA3 0.464 4.424 3.960 0.000 0.000 0.301 91 G C -3.090 171.542 174.900 -0.447 0.000 1.339 91 G CA -0.573 44.404 45.100 -0.205 0.000 0.803 91 G HN 0.344 nan 8.290 nan 0.000 0.482 92 P HA 0.440 nan 4.420 nan 0.000 0.297 92 P C -0.005 176.944 177.300 -0.586 0.000 1.307 92 P CA -0.395 61.924 63.100 -1.301 0.000 0.773 92 P CB 1.194 31.960 31.700 -1.557 0.000 1.265 93 S N 0.041 115.453 115.700 -0.479 0.000 2.533 93 S HA 0.157 4.627 4.470 0.000 0.000 0.282 93 S C -1.546 172.918 174.600 -0.226 0.000 1.304 93 S CA -0.932 57.108 58.200 -0.267 0.000 1.063 93 S CB -0.444 62.635 63.200 -0.202 0.000 0.881 93 S HN 0.166 nan 8.310 nan 0.000 0.493 94 P HA -0.062 nan 4.420 nan 0.000 0.220 94 P C 0.744 177.986 177.300 -0.096 0.000 1.148 94 P CA 1.179 64.210 63.100 -0.116 0.000 0.803 94 P CB 0.112 31.761 31.700 -0.085 0.000 0.782 95 K N -0.594 119.749 120.400 -0.095 0.000 2.186 95 K HA -0.036 4.284 4.320 0.000 0.000 0.202 95 K C 0.749 177.303 176.600 -0.076 0.000 1.052 95 K CA 1.566 57.807 56.287 -0.076 0.000 0.965 95 K CB -0.194 32.265 32.500 -0.070 0.000 0.746 95 K HN 0.288 nan 8.250 nan 0.000 0.457 96 D N -1.911 118.431 120.400 -0.097 0.000 2.516 96 D HA 0.090 4.730 4.640 0.000 0.000 0.241 96 D C 0.924 177.158 176.300 -0.111 0.000 1.246 96 D CA 0.358 54.309 54.000 -0.083 0.000 0.808 96 D CB 0.365 41.130 40.800 -0.059 0.000 1.147 96 D HN 0.167 nan 8.370 nan 0.000 0.527 97 G N -0.119 108.572 108.800 -0.182 0.000 2.168 97 G HA2 -0.162 3.798 3.960 0.000 0.000 0.263 97 G HA3 -0.162 3.798 3.960 0.000 0.000 0.263 97 G C 0.738 175.405 174.900 -0.389 0.000 0.977 97 G CA 0.290 45.231 45.100 -0.265 0.000 0.659 97 G HN 0.826 nan 8.290 nan 0.000 0.533 98 G N -1.564 107.061 108.800 -0.291 0.000 2.616 98 G HA2 0.469 4.429 3.960 0.000 0.000 0.268 98 G HA3 0.469 4.429 3.960 0.000 0.000 0.268 98 G C -0.479 174.186 174.900 -0.392 0.000 1.213 98 G CA -0.591 44.380 45.100 -0.216 0.000 0.926 98 G HN 0.381 nan 8.290 nan 0.000 0.523 99 W N -0.910 120.324 121.300 -0.110 0.000 2.739 99 W HA 0.613 5.273 4.660 0.000 0.000 0.331 99 W C -0.104 176.448 176.519 0.056 0.000 1.049 99 W CA -0.517 56.763 57.345 -0.108 0.000 1.234 99 W CB 2.505 31.767 29.460 -0.330 0.000 1.404 99 W HN 0.723 nan 8.180 nan 0.000 0.477 100 A N 3.398 126.414 122.820 0.326 0.000 2.398 100 A HA 0.530 4.850 4.320 0.000 0.000 0.301 100 A C -0.583 177.157 177.584 0.260 0.000 1.041 100 A CA -0.556 51.641 52.037 0.266 0.000 0.711 100 A CB 0.803 19.882 19.000 0.131 0.000 1.240 100 A HN 0.726 nan 8.150 nan 0.000 0.420 101 F N 2.322 122.335 119.950 0.105 0.000 2.074 101 F HA 0.317 4.844 4.527 0.000 0.000 0.290 101 F C 0.670 176.475 175.800 0.009 0.000 1.118 101 F CA 0.509 58.562 58.000 0.087 0.000 1.199 101 F CB -0.000 39.016 39.000 0.027 0.000 1.012 101 F HN 0.772 nan 8.300 nan 0.000 0.472 102 C N 1.276 120.213 119.300 -0.605 0.000 3.050 102 C HA 0.433 4.893 4.460 0.000 0.000 0.416 102 C C 0.468 175.215 174.990 -0.406 0.000 0.994 102 C CA -0.176 58.302 59.018 -0.900 0.000 1.222 102 C CB 0.046 26.815 27.740 -1.617 0.000 1.612 102 C HN 0.594 nan 8.230 nan 0.000 0.550 103 S N 3.651 119.119 115.700 -0.386 0.000 2.572 103 S HA 0.596 5.066 4.470 0.000 0.000 0.228 103 S C 0.870 175.258 174.600 -0.352 0.000 0.963 103 S CA 0.844 58.888 58.200 -0.260 0.000 0.939 103 S CB -0.014 63.036 63.200 -0.250 0.000 0.804 103 S HN 2.622 nan 8.310 nan 0.000 0.480 104 G N 0.429 108.915 108.800 -0.523 0.000 2.627 104 G HA2 0.201 4.161 3.960 0.000 0.000 0.214 104 G HA3 0.201 4.161 3.960 0.000 0.000 0.214 104 G C 0.089 174.177 174.900 -1.354 0.000 1.331 104 G CA -0.612 44.060 45.100 -0.714 0.000 0.891 104 G HN 1.149 nan 8.290 nan 0.000 0.539 105 G N -0.079 108.025 108.800 -1.160 0.000 2.380 105 G HA2 0.456 4.416 3.960 0.000 0.000 0.242 105 G HA3 0.456 4.416 3.960 0.000 0.000 0.242 105 G C 0.135 174.745 174.900 -0.484 0.000 1.298 105 G CA 1.153 45.731 45.100 -0.869 0.000 0.878 105 G HN 0.845 nan 8.290 nan 0.000 0.542 126 V N 2.831 122.742 119.914 -0.005 0.000 2.270 126 V HA -0.103 4.017 4.120 0.000 0.000 0.245 126 V C 2.024 178.113 176.094 -0.009 0.000 1.043 126 V CA 2.467 64.763 62.300 -0.007 0.000 1.014 126 V CB -0.265 31.553 31.823 -0.007 0.000 0.645 126 V HN 0.529 nan 8.190 nan 0.000 0.447 127 D N -0.222 120.174 120.400 -0.007 0.000 2.224 127 D HA -0.098 4.542 4.640 0.000 0.000 0.205 127 D C 2.149 178.446 176.300 -0.004 0.000 0.965 127 D CA 0.991 54.987 54.000 -0.006 0.000 0.852 127 D CB -0.260 40.538 40.800 -0.004 0.000 0.947 127 D HN 0.356 nan 8.370 nan 0.000 0.494 128 V N 2.139 122.052 119.914 -0.003 0.000 2.252 128 V HA -0.303 3.817 4.120 0.000 0.000 0.249 128 V C 2.746 178.838 176.094 -0.003 0.000 1.056 128 V CA 2.096 64.395 62.300 -0.001 0.000 1.022 128 V CB -0.955 30.868 31.823 -0.000 0.000 0.641 128 V HN 0.217 nan 8.190 nan 0.000 0.445 129 A N 0.338 123.154 122.820 -0.006 0.000 1.858 129 A HA -0.244 4.076 4.320 0.000 0.000 0.216 129 A C 2.325 179.898 177.584 -0.017 0.000 1.190 129 A CA 2.137 54.168 52.037 -0.010 0.000 0.617 129 A CB -0.533 18.460 19.000 -0.012 0.000 0.827 129 A HN 0.544 nan 8.150 nan 0.000 0.443 130 R N -0.232 120.255 120.500 -0.021 0.000 2.189 130 R HA 0.116 4.456 4.340 0.000 0.000 0.223 130 R C 2.250 178.537 176.300 -0.022 0.000 1.092 130 R CA 0.916 56.997 56.100 -0.031 0.000 0.989 130 R CB -0.419 29.861 30.300 -0.032 0.000 0.876 130 R HN 0.524 nan 8.270 nan 0.000 0.457 131 A N 0.874 123.690 122.820 -0.007 0.000 1.841 131 A HA -0.021 4.299 4.320 0.000 0.000 0.214 131 A C 2.153 179.744 177.584 0.012 0.000 1.195 131 A CA 1.354 53.395 52.037 0.007 0.000 0.611 131 A CB -1.160 17.846 19.000 0.009 0.000 0.835 131 A HN 0.395 nan 8.150 nan 0.000 0.443 132 G N -0.286 108.518 108.800 0.007 0.000 3.194 132 G HA2 0.065 4.025 3.960 0.000 0.000 0.208 132 G HA3 0.065 4.025 3.960 0.000 0.000 0.208 132 G C 0.641 175.545 174.900 0.007 0.000 1.240 132 G CA -0.106 45.000 45.100 0.010 0.000 1.044 132 G HN 0.510 nan 8.290 nan 0.000 0.495 133 R N -0.006 120.494 120.500 -0.001 0.000 2.585 133 R HA 0.115 4.455 4.340 0.000 0.000 0.275 133 R C 0.250 176.567 176.300 0.028 0.000 1.018 133 R CA -0.123 55.967 56.100 -0.017 0.000 1.072 133 R CB 0.200 30.458 30.300 -0.071 0.000 0.953 133 R HN 0.157 nan 8.270 nan 0.000 0.419 134 L N 5.295 126.533 121.223 0.025 0.000 2.648 134 L HA 0.114 4.454 4.340 0.000 0.000 0.238 134 L C 1.288 178.213 176.870 0.091 0.000 1.316 134 L CA -0.101 54.772 54.840 0.054 0.000 1.241 134 L CB -0.187 41.895 42.059 0.039 0.000 1.499 134 L HN 0.799 nan 8.230 nan 0.000 0.411 135 H N 0.460 119.513 119.070 -0.029 0.000 2.436 135 H HA -0.112 4.444 4.556 0.000 0.000 0.294 135 H C 2.179 177.469 175.328 -0.065 0.000 1.048 135 H CA 0.748 56.759 56.048 -0.062 0.000 1.353 135 H CB 0.710 30.428 29.762 -0.073 0.000 1.414 135 H HN 0.534 nan 8.280 nan 0.000 0.536 136 I N 0.959 121.525 120.570 -0.007 0.000 2.361 136 I HA -0.236 3.934 4.170 0.000 0.000 0.251 136 I C 1.822 177.915 176.117 -0.040 0.000 1.133 136 I CA 0.964 62.174 61.300 -0.150 0.000 1.413 136 I CB -0.186 37.664 38.000 -0.250 0.000 1.073 136 I HN 0.289 nan 8.210 nan 0.000 0.424 137 L N -0.156 121.085 121.223 0.030 0.000 2.083 137 L HA -0.209 4.131 4.340 0.000 0.000 0.209 137 L C 2.351 179.243 176.870 0.036 0.000 1.083 137 L CA 1.492 56.361 54.840 0.049 0.000 0.752 137 L CB -0.873 41.229 42.059 0.071 0.000 0.899 137 L HN 0.289 nan 8.230 nan 0.000 0.433 138 E N -0.280 119.969 120.200 0.080 0.000 2.106 138 E HA -0.168 4.182 4.350 0.000 0.000 0.192 138 E C 2.309 178.996 176.600 0.144 0.000 0.984 138 E CA 1.042 57.522 56.400 0.134 0.000 0.806 138 E CB -0.073 29.742 29.700 0.192 0.000 0.750 138 E HN 0.268 nan 8.360 nan 0.000 0.458 139 V N 1.591 121.551 119.914 0.076 0.000 2.358 139 V HA -0.273 3.847 4.120 0.000 0.000 0.246 139 V C 2.246 178.264 176.094 -0.126 0.000 1.047 139 V CA 1.771 64.054 62.300 -0.028 0.000 1.035 139 V CB -0.468 31.279 31.823 -0.127 0.000 0.658 139 V HN 0.258 nan 8.190 nan 0.000 0.452 140 Q N -0.364 119.361 119.800 -0.124 0.000 2.096 140 Q HA -0.235 4.105 4.340 0.000 0.000 0.204 140 Q C 2.450 178.207 176.000 -0.404 0.000 0.982 140 Q CA 1.680 57.354 55.803 -0.215 0.000 0.850 140 Q CB -0.260 28.391 28.738 -0.146 0.000 0.901 140 Q HN 0.584 nan 8.270 nan 0.000 0.422 141 R N 0.054 120.316 120.500 -0.397 0.000 2.115 141 R HA -0.087 4.253 4.340 0.000 0.000 0.226 141 R C 2.267 178.113 176.300 -0.758 0.000 1.100 141 R CA 0.685 56.300 56.100 -0.809 0.000 0.980 141 R CB -0.285 29.655 30.300 -0.598 0.000 0.875 141 R HN 0.171 nan 8.270 nan 0.000 0.445 142 L N 1.190 122.214 121.223 -0.331 0.000 2.083 142 L HA -0.108 4.232 4.340 0.000 0.000 0.209 142 L C 1.918 178.667 176.870 -0.201 0.000 1.083 142 L CA 1.578 56.286 54.840 -0.219 0.000 0.752 142 L CB -0.171 41.726 42.059 -0.269 0.000 0.899 142 L HN 0.088 nan 8.230 nan 0.000 0.433 143 I N -0.957 119.470 120.570 -0.237 0.000 2.202 143 I HA -0.264 3.906 4.170 0.000 0.000 0.242 143 I C 2.638 178.658 176.117 -0.162 0.000 1.091 143 I CA 1.136 62.331 61.300 -0.175 0.000 1.368 143 I CB -0.275 37.626 38.000 -0.165 0.000 1.058 143 I HN 0.236 nan 8.210 nan 0.000 0.410 144 R N 1.151 121.456 120.500 -0.325 0.000 2.096 144 R HA -0.119 4.221 4.340 0.000 0.000 0.235 144 R C 1.865 178.252 176.300 0.145 0.000 1.127 144 R CA 1.901 57.845 56.100 -0.260 0.000 0.968 144 R CB -0.530 29.382 30.300 -0.646 0.000 0.861 144 R HN 0.353 nan 8.270 nan 0.000 0.440 145 F N 0.176 120.155 119.950 0.049 0.000 2.714 145 F HA 0.186 4.713 4.527 0.000 0.000 0.294 145 F C 0.861 176.824 175.800 0.271 0.000 1.120 145 F CA -0.800 57.292 58.000 0.154 0.000 1.398 145 F CB -0.010 39.014 39.000 0.041 0.000 1.120 145 F HN 0.009 nan 8.300 nan 0.000 0.589 146 M N 2.711 122.490 119.600 0.297 0.000 2.239 146 M HA 0.213 4.693 4.480 0.000 0.000 0.348 146 M C -2.380 174.029 176.300 0.182 0.000 1.239 146 M CA -1.548 53.876 55.300 0.207 0.000 1.114 146 M CB 0.147 32.783 32.600 0.060 0.000 1.641 146 M HN -0.279 nan 8.290 nan 0.000 0.453 147 P HA 0.281 nan 4.420 nan 0.000 0.220 147 P C -1.387 175.850 177.300 -0.105 0.000 1.778 147 P CA 0.202 63.240 63.100 -0.104 0.000 0.912 147 P CB -0.259 31.454 31.700 0.021 0.000 1.861 148 K N -0.600 119.758 120.400 -0.070 0.000 2.551 148 K HA 0.406 4.727 4.320 0.000 0.000 0.269 148 K C -1.040 175.547 176.600 -0.022 0.000 0.949 148 K CA -0.916 55.350 56.287 -0.035 0.000 0.849 148 K CB 2.513 35.010 32.500 -0.005 0.000 1.411 148 K HN -0.259 nan 8.250 nan 0.000 0.432 149 V N 2.657 122.570 119.914 -0.002 0.000 2.461 149 V HA 0.218 4.338 4.120 0.000 0.000 0.275 149 V C -0.356 175.753 176.094 0.025 0.000 1.047 149 V CA -0.634 61.677 62.300 0.017 0.000 0.955 149 V CB 1.158 33.004 31.823 0.038 0.000 0.988 149 V HN 0.408 nan 8.190 nan 0.000 0.471 150 V N 6.929 126.854 119.914 0.018 0.000 2.370 150 V HA 0.463 4.583 4.120 0.000 0.000 0.283 150 V C -0.019 176.086 176.094 0.018 0.000 1.023 150 V CA -0.383 61.925 62.300 0.013 0.000 0.857 150 V CB 1.502 33.319 31.823 -0.010 0.000 0.985 150 V HN 0.648 nan 8.190 nan 0.000 0.443 151 I N 4.316 124.897 120.570 0.018 0.000 2.339 151 I HA 0.314 4.484 4.170 0.000 0.000 0.290 151 I C 0.171 176.258 176.117 -0.050 0.000 0.994 151 I CA -0.216 61.080 61.300 -0.007 0.000 1.191 151 I CB 1.403 39.403 38.000 0.001 0.000 1.343 151 I HN 0.607 nan 8.210 nan 0.000 0.458 152 C N 8.103 127.357 119.300 -0.078 0.000 2.514 152 C HA 0.435 4.895 4.460 0.000 0.000 0.392 152 C C 0.226 175.070 174.990 -0.243 0.000 1.294 152 C CA -0.490 58.421 59.018 -0.178 0.000 1.957 152 C CB -0.685 26.948 27.740 -0.179 0.000 2.541 152 C HN 0.628 nan 8.230 nan 0.000 0.569 153 L N 7.381 128.442 121.223 -0.271 0.000 2.277 153 L HA 0.378 4.718 4.340 0.000 0.000 0.284 153 L C -0.212 176.469 176.870 -0.314 0.000 1.028 153 L CA -0.483 54.212 54.840 -0.241 0.000 0.835 153 L CB 1.091 43.067 42.059 -0.137 0.000 1.215 153 L HN 0.383 nan 8.230 nan 0.000 0.425 154 V N 4.051 123.766 119.914 -0.332 0.000 2.338 154 V HA 0.040 4.160 4.120 0.000 0.000 0.255 154 V C 1.119 177.118 176.094 -0.159 0.000 1.082 154 V CA -0.376 61.713 62.300 -0.352 0.000 0.951 154 V CB 0.340 31.890 31.823 -0.455 0.000 1.102 154 V HN 0.841 nan 8.190 nan 0.000 0.489 155 N N 3.686 122.382 118.700 -0.007 0.000 2.336 155 N HA 0.201 4.941 4.740 0.000 0.000 0.189 155 N C 0.492 176.110 175.510 0.179 0.000 1.113 155 N CA 0.702 53.796 53.050 0.074 0.000 0.858 155 N CB 1.719 40.275 38.487 0.114 0.000 0.970 155 N HN 0.626 nan 8.380 nan 0.000 0.471 156 G N -0.291 108.573 108.800 0.106 0.000 2.474 156 G HA2 0.224 4.184 3.960 0.000 0.000 0.234 156 G HA3 0.224 4.184 3.960 0.000 0.000 0.234 156 G C -1.908 172.954 174.900 -0.064 0.000 1.204 156 G CA -1.101 44.042 45.100 0.072 0.000 0.939 156 G HN 0.143 nan 8.290 nan 0.000 0.491 157 W N 1.301 122.622 121.300 0.034 0.000 2.343 157 W HA 0.425 5.085 4.660 0.000 0.000 0.337 157 W C 0.595 177.102 176.519 -0.020 0.000 1.320 157 W CA 1.097 58.424 57.345 -0.030 0.000 1.290 157 W CB 0.622 30.066 29.460 -0.026 0.000 1.206 157 W HN 0.682 nan 8.180 nan 0.000 0.565 158 A N 3.660 126.588 122.820 0.180 0.000 2.586 158 A HA 0.788 5.108 4.320 0.000 0.000 0.320 158 A C -0.665 177.127 177.584 0.346 0.000 1.281 158 A CA -0.506 51.684 52.037 0.256 0.000 0.775 158 A CB 0.154 19.176 19.000 0.037 0.000 1.122 158 A HN 0.657 nan 8.150 nan 0.000 0.470 159 A N 1.260 124.237 122.820 0.263 0.000 2.374 159 A HA 0.891 5.211 4.320 0.000 0.000 0.317 159 A C 1.048 178.694 177.584 0.104 0.000 1.094 159 A CA 0.251 52.401 52.037 0.187 0.000 0.765 159 A CB 0.668 19.712 19.000 0.072 0.000 1.268 159 A HN 2.580 nan 8.150 nan 0.000 0.438 160 G N 1.509 110.355 108.800 0.077 0.000 2.660 160 G HA2 -0.153 3.807 3.960 0.000 0.000 0.321 160 G HA3 -0.153 3.807 3.960 0.000 0.000 0.321 160 G C 1.411 176.407 174.900 0.160 0.000 1.246 160 G CA 1.171 46.303 45.100 0.053 0.000 1.000 160 G HN 2.084 nan 8.290 nan 0.000 0.550 161 G N 0.509 109.389 108.800 0.133 0.000 2.471 161 G HA2 0.253 4.214 3.960 0.000 0.000 0.219 161 G HA3 0.253 4.214 3.960 0.000 0.000 0.219 161 G C 1.753 176.862 174.900 0.349 0.000 1.125 161 G CA 1.786 47.069 45.100 0.303 0.000 0.775 161 G HN 1.649 nan 8.290 nan 0.000 0.548 162 G N -0.473 108.453 108.800 0.209 0.000 2.402 162 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 162 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 162 G C 1.573 176.738 174.900 0.441 0.000 1.162 162 G CA 1.052 46.264 45.100 0.186 0.000 0.777 162 G HN 0.498 nan 8.290 nan 0.000 0.539 163 H N 1.064 120.330 119.070 0.327 0.000 2.353 163 H HA -0.035 4.521 4.556 0.000 0.000 0.300 163 H C 2.614 178.187 175.328 0.409 0.000 1.090 163 H CA 1.625 57.938 56.048 0.442 0.000 1.327 163 H CB -0.093 29.858 29.762 0.316 0.000 1.383 163 H HN 0.294 nan 8.280 nan 0.000 0.508 164 S N 0.641 116.597 115.700 0.427 0.000 2.383 164 S HA -0.103 4.367 4.470 0.000 0.000 0.229 164 S C 2.492 177.235 174.600 0.238 0.000 1.030 164 S CA 0.910 59.316 58.200 0.342 0.000 1.002 164 S CB -0.191 63.224 63.200 0.359 0.000 0.829 164 S HN 0.333 nan 8.310 nan 0.000 0.467 165 L N 0.755 122.154 121.223 0.295 0.000 2.093 165 L HA -0.150 4.190 4.340 0.000 0.000 0.208 165 L C 2.551 179.574 176.870 0.255 0.000 1.085 165 L CA 1.705 56.716 54.840 0.285 0.000 0.755 165 L CB -0.658 41.654 42.059 0.422 0.000 0.904 165 L HN 0.471 nan 8.230 nan 0.000 0.435 166 H N -0.544 118.666 119.070 0.234 0.000 2.357 166 H HA -0.117 4.439 4.556 0.000 0.000 0.301 166 H C 1.992 177.345 175.328 0.041 0.000 1.082 166 H CA 1.849 57.931 56.048 0.056 0.000 1.342 166 H CB -0.630 29.141 29.762 0.015 0.000 1.389 166 H HN -0.005 nan 8.280 nan 0.000 0.511 167 V N 0.388 119.919 119.914 -0.638 0.000 2.332 167 V HA -0.233 3.887 4.120 0.000 0.000 0.248 167 V C 2.656 178.757 176.094 0.012 0.000 1.055 167 V CA 1.688 63.720 62.300 -0.445 0.000 1.038 167 V CB -0.817 30.945 31.823 -0.103 0.000 0.651 167 V HN 0.466 nan 8.190 nan 0.000 0.450 168 V N -0.786 119.179 119.914 0.085 0.000 2.970 168 V HA -0.081 4.039 4.120 0.000 0.000 0.260 168 V C 1.322 177.431 176.094 0.025 0.000 1.100 168 V CA 0.395 62.735 62.300 0.067 0.000 1.122 168 V CB -0.333 31.403 31.823 -0.145 0.000 0.721 168 V HN 0.646 nan 8.190 nan 0.000 0.483 169 C N 1.154 120.469 119.300 0.026 0.000 2.700 169 C HA 0.091 4.551 4.460 0.000 0.000 0.397 169 C C 1.940 176.962 174.990 0.053 0.000 1.301 169 C CA -0.389 58.641 59.018 0.020 0.000 2.219 169 C CB 0.304 28.056 27.740 0.020 0.000 2.699 169 C HN 0.575 nan 8.230 nan 0.000 0.669 170 D N 0.354 120.777 120.400 0.039 0.000 2.144 170 D HA -0.002 4.638 4.640 0.000 0.000 0.200 170 D C 0.264 176.583 176.300 0.032 0.000 0.978 170 D CA 1.451 55.477 54.000 0.044 0.000 0.833 170 D CB 0.164 40.982 40.800 0.031 0.000 0.961 170 D HN 0.442 nan 8.370 nan 0.000 0.470 171 L N -0.782 120.462 121.223 0.035 0.000 2.376 171 L HA 0.386 4.726 4.340 0.000 0.000 0.258 171 L C -0.590 176.277 176.870 -0.005 0.000 1.013 171 L CA -0.530 54.332 54.840 0.036 0.000 0.822 171 L CB 2.755 44.874 42.059 0.099 0.000 1.388 171 L HN -0.351 nan 8.230 nan 0.000 0.413 172 T N 2.440 116.973 114.554 -0.035 0.000 2.879 172 T HA 0.635 4.985 4.350 0.000 0.000 0.290 172 T C -0.663 173.912 174.700 -0.209 0.000 0.993 172 T CA -0.439 61.622 62.100 -0.065 0.000 0.975 172 T CB 1.389 70.322 68.868 0.108 0.000 0.981 172 T HN 0.240 nan 8.240 nan 0.000 0.439 173 L N 2.246 123.291 121.223 -0.295 0.000 2.334 173 L HA 0.950 5.290 4.340 0.000 0.000 0.273 173 L C -0.028 176.703 176.870 -0.231 0.000 1.013 173 L CA -1.089 53.529 54.840 -0.370 0.000 0.816 173 L CB 1.682 43.415 42.059 -0.542 0.000 1.278 173 L HN 0.729 nan 8.230 nan 0.000 0.431 174 A N 1.008 123.718 122.820 -0.183 0.000 2.475 174 A HA 0.578 4.898 4.320 0.000 0.000 0.301 174 A C -0.588 176.937 177.584 -0.098 0.000 1.059 174 A CA -0.510 51.470 52.037 -0.094 0.000 0.710 174 A CB 1.914 20.967 19.000 0.090 0.000 1.288 174 A HN 0.559 nan 8.150 nan 0.000 0.408 175 S N 0.774 116.429 115.700 -0.074 0.000 2.498 175 S HA 0.095 4.565 4.470 0.000 0.000 0.281 175 S C 1.360 175.925 174.600 -0.059 0.000 1.265 175 S CA 0.011 58.194 58.200 -0.030 0.000 1.071 175 S CB 0.088 63.363 63.200 0.125 0.000 0.894 175 S HN 0.787 nan 8.310 nan 0.000 0.491 176 R N 3.452 123.901 120.500 -0.086 0.000 2.091 176 R HA -0.135 4.205 4.340 0.000 0.000 0.238 176 R C 1.475 177.664 176.300 -0.184 0.000 1.136 176 R CA 2.246 58.278 56.100 -0.113 0.000 0.959 176 R CB -0.150 30.083 30.300 -0.112 0.000 0.856 176 R HN 0.700 nan 8.270 nan 0.000 0.437 177 E N -1.391 118.636 120.200 -0.289 0.000 2.112 177 E HA -0.096 4.254 4.350 0.000 0.000 0.190 177 E C 0.948 177.127 176.600 -0.701 0.000 0.979 177 E CA 1.284 57.337 56.400 -0.577 0.000 0.814 177 E CB 0.144 29.311 29.700 -0.889 0.000 0.762 177 E HN 0.509 nan 8.360 nan 0.000 0.460 178 Y N -0.916 119.208 120.300 -0.293 0.000 2.432 178 Y HA 0.459 5.009 4.550 0.000 0.000 0.252 178 Y C 0.467 176.174 175.900 -0.322 0.000 1.097 178 Y CA -0.441 57.458 58.100 -0.335 0.000 1.250 178 Y CB 0.735 38.864 38.460 -0.551 0.000 1.245 178 Y HN -0.116 nan 8.280 nan 0.000 0.522 179 A N 1.937 124.677 122.820 -0.134 0.000 2.520 179 A HA 0.370 4.691 4.320 0.000 0.000 0.245 179 A C 0.055 177.409 177.584 -0.383 0.000 1.072 179 A CA 0.178 52.049 52.037 -0.275 0.000 0.761 179 A CB 0.099 18.986 19.000 -0.188 0.000 1.004 179 A HN 0.208 nan 8.150 nan 0.000 0.499 180 R N 1.874 122.006 120.500 -0.613 0.000 2.502 180 R HA 0.379 4.719 4.340 0.000 0.000 0.298 180 R C -1.895 174.192 176.300 -0.354 0.000 1.018 180 R CA -0.222 55.538 56.100 -0.568 0.000 0.899 180 R CB 1.224 30.704 30.300 -1.368 0.000 1.181 180 R HN 0.625 nan 8.270 nan 0.000 0.444 181 F N 1.797 121.794 119.950 0.079 0.000 2.420 181 F HA 0.515 5.042 4.527 0.000 0.000 0.342 181 F C 0.651 176.637 175.800 0.309 0.000 1.113 181 F CA -0.443 57.729 58.000 0.286 0.000 1.059 181 F CB 1.651 40.835 39.000 0.307 0.000 1.128 181 F HN 0.086 nan 8.300 nan 0.000 0.475 182 K N 2.465 123.113 120.400 0.413 0.000 2.589 182 K HA 0.248 4.568 4.320 0.000 0.000 0.253 182 K C -1.621 174.955 176.600 -0.039 0.000 0.974 182 K CA -0.793 55.618 56.287 0.207 0.000 0.835 182 K CB 1.497 34.185 32.500 0.313 0.000 1.272 182 K HN 0.499 nan 8.250 nan 0.000 0.444 183 Q N 2.544 122.186 119.800 -0.263 0.000 2.465 183 Q HA 0.207 4.547 4.340 0.000 0.000 0.237 183 Q C -0.112 175.738 176.000 -0.250 0.000 1.051 183 Q CA -0.056 55.470 55.803 -0.462 0.000 0.874 183 Q CB 1.050 29.147 28.738 -1.067 0.000 1.207 183 Q HN 0.693 nan 8.270 nan 0.000 0.508 184 T N -0.626 113.852 114.554 -0.126 0.000 3.040 184 T HA 0.074 4.425 4.350 0.000 0.000 0.250 184 T C 0.758 175.449 174.700 -0.015 0.000 1.058 184 T CA 0.034 62.099 62.100 -0.058 0.000 0.988 184 T CB 0.184 69.014 68.868 -0.063 0.000 0.993 184 T HN 0.374 nan 8.240 nan 0.000 0.519 185 D N 2.884 123.284 120.400 0.001 0.000 2.192 185 D HA -0.188 4.452 4.640 0.000 0.000 0.189 185 D C 2.227 178.597 176.300 0.116 0.000 1.007 185 D CA 1.977 56.023 54.000 0.077 0.000 0.859 185 D CB -0.483 40.425 40.800 0.180 0.000 0.936 185 D HN 0.592 nan 8.370 nan 0.000 0.447 186 A N 0.766 123.678 122.820 0.152 0.000 2.119 186 A HA -0.140 4.180 4.320 0.000 0.000 0.217 186 A C 1.636 179.287 177.584 0.112 0.000 1.153 186 A CA 1.178 53.321 52.037 0.177 0.000 0.692 186 A CB -0.143 18.989 19.000 0.220 0.000 0.799 186 A HN 0.049 nan 8.150 nan 0.000 0.458 187 D N 0.045 120.487 120.400 0.070 0.000 2.158 187 D HA -0.147 4.493 4.640 0.000 0.000 0.197 187 D C 1.832 178.153 176.300 0.034 0.000 0.995 187 D CA 2.010 56.033 54.000 0.039 0.000 0.846 187 D CB -0.292 40.513 40.800 0.008 0.000 0.941 187 D HN 0.534 nan 8.370 nan 0.000 0.456 188 V N -3.895 116.041 119.914 0.037 0.000 3.542 188 V HA 0.533 4.653 4.120 0.000 0.000 0.296 188 V C 1.391 177.519 176.094 0.056 0.000 1.364 188 V CA 0.428 62.746 62.300 0.030 0.000 1.118 188 V CB 0.090 31.915 31.823 0.004 0.000 0.972 188 V HN 0.203 nan 8.190 nan 0.000 0.430 189 G N 0.142 108.999 108.800 0.095 0.000 2.143 189 G HA2 -0.265 3.695 3.960 0.000 0.000 0.249 189 G HA3 -0.265 3.695 3.960 0.000 0.000 0.249 189 G C 0.232 175.243 174.900 0.185 0.000 0.981 189 G CA 0.527 45.709 45.100 0.135 0.000 0.665 189 G HN 0.991 nan 8.290 nan 0.000 0.528 190 S N -0.617 115.176 115.700 0.156 0.000 2.745 190 S HA 0.980 5.450 4.470 0.000 0.000 0.292 190 S C -0.403 174.366 174.600 0.282 0.000 1.133 190 S CA 0.103 58.361 58.200 0.096 0.000 0.998 190 S CB 0.970 64.169 63.200 -0.002 0.000 1.087 190 S HN 1.512 nan 8.310 nan 0.000 0.551 191 F N -0.022 120.011 119.950 0.139 0.000 2.688 191 F HA 0.482 5.009 4.527 0.000 0.000 0.308 191 F C -1.380 174.536 175.800 0.192 0.000 1.117 191 F CA -1.123 56.994 58.000 0.195 0.000 0.976 191 F CB 0.914 40.012 39.000 0.164 0.000 1.291 191 F HN 0.401 nan 8.300 nan 0.000 0.439 192 D N 1.646 122.291 120.400 0.408 0.000 2.443 192 D HA 0.330 4.970 4.640 0.000 0.000 0.221 192 D C 0.615 177.085 176.300 0.282 0.000 1.097 192 D CA -0.143 54.034 54.000 0.296 0.000 0.865 192 D CB 1.605 42.617 40.800 0.353 0.000 1.034 192 D HN 0.930 nan 8.370 nan 0.000 0.511 193 G N 2.278 111.264 108.800 0.309 0.000 3.314 193 G HA2 0.305 4.265 3.960 0.000 0.000 0.238 193 G HA3 0.305 4.265 3.960 0.000 0.000 0.238 193 G C 0.700 175.646 174.900 0.076 0.000 1.184 193 G CA 0.185 45.415 45.100 0.217 0.000 0.806 193 G HN 0.513 nan 8.290 nan 0.000 0.536 194 G N -0.249 108.597 108.800 0.077 0.000 3.434 194 G HA2 0.290 4.250 3.960 0.000 0.000 0.197 194 G HA3 0.290 4.250 3.960 0.000 0.000 0.197 194 G C 0.746 175.637 174.900 -0.015 0.000 1.559 194 G CA -0.317 44.785 45.100 0.004 0.000 0.852 194 G HN 0.097 nan 8.290 nan 0.000 0.682 195 Y N 1.280 121.636 120.300 0.093 0.000 2.256 195 Y HA -0.055 4.495 4.550 0.000 0.000 0.288 195 Y C 2.954 178.982 175.900 0.212 0.000 1.155 195 Y CA 1.394 59.575 58.100 0.136 0.000 1.203 195 Y CB -0.139 38.356 38.460 0.057 0.000 0.980 195 Y HN 0.367 nan 8.280 nan 0.000 0.530 196 G N -1.249 107.764 108.800 0.355 0.000 2.443 196 G HA2 -0.196 3.764 3.960 0.000 0.000 0.219 196 G HA3 -0.196 3.764 3.960 0.000 0.000 0.219 196 G C 1.655 176.800 174.900 0.409 0.000 1.131 196 G CA 1.232 46.598 45.100 0.445 0.000 0.775 196 G HN 0.489 nan 8.290 nan 0.000 0.547 197 S N 0.387 116.103 115.700 0.026 0.000 2.694 197 S HA 0.439 4.909 4.470 0.000 0.000 0.225 197 S C 2.575 177.057 174.600 -0.196 0.000 1.012 197 S CA 1.007 58.917 58.200 -0.484 0.000 0.896 197 S CB -0.492 62.116 63.200 -0.987 0.000 0.838 197 S HN 0.415 nan 8.310 nan 0.000 0.604 198 A N 0.647 123.390 122.820 -0.128 0.000 1.933 198 A HA 0.004 4.324 4.320 0.000 0.000 0.218 198 A C 2.040 179.651 177.584 0.044 0.000 1.175 198 A CA 1.522 53.517 52.037 -0.069 0.000 0.628 198 A CB -1.178 17.773 19.000 -0.081 0.000 0.814 198 A HN 0.694 nan 8.150 nan 0.000 0.444 199 Y N -0.671 119.609 120.300 -0.032 0.000 2.395 199 Y HA -0.013 4.537 4.550 0.000 0.000 0.293 199 Y C 1.958 177.891 175.900 0.055 0.000 1.123 199 Y CA 1.000 59.130 58.100 0.050 0.000 1.227 199 Y CB 0.016 38.601 38.460 0.208 0.000 1.012 199 Y HN 0.276 nan 8.280 nan 0.000 0.552 200 L N 0.996 122.225 121.223 0.011 0.000 2.079 200 L HA -0.152 4.188 4.340 0.000 0.000 0.210 200 L C 2.325 179.145 176.870 -0.082 0.000 1.081 200 L CA 2.137 56.947 54.840 -0.050 0.000 0.752 200 L CB -1.007 41.142 42.059 0.151 0.000 0.896 200 L HN 0.219 nan 8.230 nan 0.000 0.433 201 A N -0.633 122.154 122.820 -0.056 0.000 2.067 201 A HA -0.141 4.179 4.320 0.000 0.000 0.219 201 A C 2.239 179.786 177.584 -0.062 0.000 1.158 201 A CA 1.273 53.281 52.037 -0.048 0.000 0.661 201 A CB -0.558 18.412 19.000 -0.049 0.000 0.801 201 A HN 0.550 nan 8.150 nan 0.000 0.452 202 R N -0.861 119.575 120.500 -0.107 0.000 2.320 202 R HA 0.081 4.421 4.340 0.000 0.000 0.211 202 R C 1.383 177.575 176.300 -0.180 0.000 0.931 202 R CA 0.575 56.611 56.100 -0.107 0.000 1.071 202 R CB 0.056 30.337 30.300 -0.032 0.000 1.025 202 R HN 0.689 nan 8.270 nan 0.000 0.495 203 Q N -0.592 119.082 119.800 -0.211 0.000 2.581 203 Q HA 0.021 4.361 4.340 0.000 0.000 0.222 203 Q C 1.717 177.664 176.000 -0.088 0.000 0.904 203 Q CA 0.636 56.327 55.803 -0.187 0.000 0.923 203 Q CB 0.669 29.250 28.738 -0.260 0.000 1.117 203 Q HN 0.225 nan 8.270 nan 0.000 0.618 204 V N -2.914 116.973 119.914 -0.045 0.000 3.578 204 V HA 0.539 4.659 4.120 0.000 0.000 0.290 204 V C 0.591 176.762 176.094 0.129 0.000 1.376 204 V CA 0.309 62.641 62.300 0.053 0.000 1.083 204 V CB -0.062 31.793 31.823 0.052 0.000 0.911 204 V HN 0.350 nan 8.190 nan 0.000 0.433 205 G N 0.348 109.167 108.800 0.033 0.000 2.690 205 G HA2 -0.152 3.808 3.960 0.000 0.000 0.686 205 G HA3 -0.152 3.808 3.960 0.000 0.000 0.686 205 G C -0.045 174.845 174.900 -0.016 0.000 1.277 205 G CA 0.141 45.239 45.100 -0.004 0.000 0.799 205 G HN 0.153 nan 8.290 nan 0.000 0.613 206 Q N -0.062 119.711 119.800 -0.045 0.000 2.170 206 Q HA -0.072 4.268 4.340 0.000 0.000 0.203 206 Q C 2.671 178.645 176.000 -0.044 0.000 0.976 206 Q CA 1.664 57.441 55.803 -0.043 0.000 0.858 206 Q CB -0.130 28.585 28.738 -0.039 0.000 0.907 206 Q HN 0.656 nan 8.270 nan 0.000 0.433 207 K N -0.121 120.215 120.400 -0.105 0.000 2.001 207 K HA -0.052 4.268 4.320 0.000 0.000 0.208 207 K C 2.145 178.730 176.600 -0.026 0.000 1.048 207 K CA 0.891 57.107 56.287 -0.120 0.000 0.932 207 K CB -0.441 31.890 32.500 -0.281 0.000 0.715 207 K HN 0.248 nan 8.250 nan 0.000 0.437 208 F N 1.199 121.138 119.950 -0.019 0.000 2.171 208 F HA -0.196 4.331 4.527 0.000 0.000 0.300 208 F C 2.553 178.328 175.800 -0.041 0.000 1.090 208 F CA 0.521 58.498 58.000 -0.039 0.000 1.293 208 F CB -0.177 38.777 39.000 -0.076 0.000 1.013 208 F HN 0.069 nan 8.300 nan 0.000 0.486 209 A N 0.461 123.366 122.820 0.141 0.000 1.898 209 A HA -0.152 4.168 4.320 0.000 0.000 0.216 209 A C 2.127 179.732 177.584 0.035 0.000 1.181 209 A CA 1.153 53.244 52.037 0.090 0.000 0.620 209 A CB -0.587 18.426 19.000 0.022 0.000 0.819 209 A HN 0.265 nan 8.150 nan 0.000 0.442 210 R N -0.432 120.026 120.500 -0.070 0.000 2.091 210 R HA -0.177 4.163 4.340 0.000 0.000 0.238 210 R C 2.312 178.554 176.300 -0.098 0.000 1.136 210 R CA 1.561 57.483 56.100 -0.295 0.000 0.959 210 R CB -0.357 29.891 30.300 -0.087 0.000 0.856 210 R HN 0.809 nan 8.270 nan 0.000 0.437 211 E N 1.158 121.439 120.200 0.135 0.000 2.058 211 E HA -0.226 4.124 4.350 0.000 0.000 0.194 211 E C 1.948 178.684 176.600 0.227 0.000 0.997 211 E CA 1.365 57.909 56.400 0.239 0.000 0.801 211 E CB -0.088 29.781 29.700 0.281 0.000 0.746 211 E HN 0.300 nan 8.360 nan 0.000 0.450 212 I N -0.004 120.666 120.570 0.167 0.000 2.163 212 I HA -0.273 3.897 4.170 0.000 0.000 0.243 212 I C 2.129 178.291 176.117 0.075 0.000 1.085 212 I CA 1.212 62.587 61.300 0.125 0.000 1.347 212 I CB -0.255 37.743 38.000 -0.004 0.000 1.044 212 I HN 0.137 nan 8.210 nan 0.000 0.408 213 F N -0.173 119.738 119.950 -0.065 0.000 2.149 213 F HA -0.066 4.461 4.527 0.000 0.000 0.294 213 F C 2.197 178.022 175.800 0.041 0.000 1.095 213 F CA 1.465 59.420 58.000 -0.076 0.000 1.276 213 F CB -0.699 38.177 39.000 -0.206 0.000 1.023 213 F HN -0.097 nan 8.300 nan 0.000 0.480 214 F N -0.885 119.221 119.950 0.260 0.000 2.186 214 F HA -0.178 4.349 4.527 0.000 0.000 0.299 214 F C 1.847 177.720 175.800 0.121 0.000 1.090 214 F CA 0.415 58.515 58.000 0.166 0.000 1.307 214 F CB -0.242 38.834 39.000 0.126 0.000 1.019 214 F HN -0.077 nan 8.300 nan 0.000 0.489 215 L N -0.731 120.676 121.223 0.306 0.000 2.416 215 L HA 0.263 4.603 4.340 0.000 0.000 0.216 215 L C 1.709 178.658 176.870 0.131 0.000 1.098 215 L CA 0.730 55.688 54.840 0.196 0.000 0.840 215 L CB -0.829 41.339 42.059 0.182 0.000 0.981 215 L HN 0.161 nan 8.230 nan 0.000 0.462 216 G N 0.964 109.834 108.800 0.117 0.000 2.356 216 G HA2 -0.345 3.615 3.960 0.000 0.000 0.296 216 G HA3 -0.345 3.615 3.960 0.000 0.000 0.296 216 G C 0.489 175.415 174.900 0.045 0.000 1.022 216 G CA 0.241 45.368 45.100 0.046 0.000 0.961 216 G HN 0.304 nan 8.290 nan 0.000 0.510 217 R N -0.484 120.045 120.500 0.048 0.000 2.679 217 R HA 0.428 4.769 4.340 0.000 0.000 0.269 217 R C 0.524 176.700 176.300 -0.207 0.000 1.076 217 R CA 0.168 56.184 56.100 -0.141 0.000 1.160 217 R CB 0.411 30.505 30.300 -0.344 0.000 1.054 217 R HN 0.172 nan 8.270 nan 0.000 0.507 218 T N 2.474 116.903 114.554 -0.209 0.000 2.780 218 T HA 0.260 4.610 4.350 0.000 0.000 0.294 218 T C -0.853 173.641 174.700 -0.344 0.000 0.949 218 T CA -0.025 62.030 62.100 -0.076 0.000 1.074 218 T CB 0.134 69.056 68.868 0.090 0.000 0.910 218 T HN 0.244 nan 8.240 nan 0.000 0.501 219 Y N 1.270 121.640 120.300 0.117 0.000 2.446 219 Y HA 0.482 5.032 4.550 0.000 0.000 0.338 219 Y C 1.309 177.290 175.900 0.135 0.000 1.055 219 Y CA -1.179 56.976 58.100 0.092 0.000 1.101 219 Y CB 1.186 39.679 38.460 0.055 0.000 1.221 219 Y HN 0.650 nan 8.280 nan 0.000 0.460 220 T N -1.773 112.902 114.554 0.201 0.000 2.816 220 T HA 0.478 4.828 4.350 0.000 0.000 0.282 220 T C 1.315 176.140 174.700 0.208 0.000 0.993 220 T CA -0.190 61.995 62.100 0.142 0.000 0.994 220 T CB 1.257 70.144 68.868 0.031 0.000 1.025 220 T HN 0.794 nan 8.240 nan 0.000 0.529 221 A N 0.665 123.596 122.820 0.186 0.000 1.892 221 A HA -0.118 4.202 4.320 0.000 0.000 0.218 221 A C 2.350 179.955 177.584 0.035 0.000 1.188 221 A CA 1.533 53.666 52.037 0.161 0.000 0.631 221 A CB -0.958 18.080 19.000 0.063 0.000 0.822 221 A HN 0.904 nan 8.150 nan 0.000 0.447 222 E N -0.218 119.996 120.200 0.023 0.000 2.106 222 E HA -0.200 4.150 4.350 0.000 0.000 0.192 222 E C 2.216 178.829 176.600 0.023 0.000 0.984 222 E CA 1.325 57.745 56.400 0.034 0.000 0.806 222 E CB -0.410 29.299 29.700 0.014 0.000 0.750 222 E HN 0.795 nan 8.360 nan 0.000 0.458 223 Q N -0.373 119.432 119.800 0.008 0.000 2.084 223 Q HA -0.082 4.258 4.340 0.000 0.000 0.202 223 Q C 2.120 178.019 176.000 -0.168 0.000 0.978 223 Q CA 1.125 56.912 55.803 -0.026 0.000 0.844 223 Q CB -0.028 28.782 28.738 0.120 0.000 0.898 223 Q HN 0.195 nan 8.270 nan 0.000 0.426 224 M N -0.798 118.671 119.600 -0.219 0.000 2.349 224 M HA -0.096 4.384 4.480 0.000 0.000 0.266 224 M C 1.889 178.024 176.300 -0.275 0.000 1.076 224 M CA 1.306 56.364 55.300 -0.403 0.000 1.126 224 M CB -0.653 31.482 32.600 -0.775 0.000 1.392 224 M HN 0.277 nan 8.290 nan 0.000 0.440 225 H N 0.623 119.548 119.070 -0.241 0.000 2.357 225 H HA -0.104 4.452 4.556 0.000 0.000 0.301 225 H C 1.897 177.140 175.328 -0.143 0.000 1.082 225 H CA 2.124 58.074 56.048 -0.164 0.000 1.342 225 H CB 0.013 29.710 29.762 -0.109 0.000 1.389 225 H HN 0.401 nan 8.280 nan 0.000 0.511 226 Q N -0.541 119.105 119.800 -0.256 0.000 2.124 226 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 226 Q C 2.309 178.128 176.000 -0.302 0.000 0.977 226 Q CA 1.782 57.421 55.803 -0.273 0.000 0.850 226 Q CB -0.024 28.616 28.738 -0.163 0.000 0.901 226 Q HN 0.541 nan 8.270 nan 0.000 0.429 227 M N -1.710 117.655 119.600 -0.391 0.000 2.319 227 M HA -0.008 4.472 4.480 0.000 0.000 0.265 227 M C 1.048 177.211 176.300 -0.228 0.000 1.068 227 M CA 1.243 56.266 55.300 -0.461 0.000 1.118 227 M CB 0.419 32.593 32.600 -0.710 0.000 1.395 227 M HN 0.499 nan 8.290 nan 0.000 0.435 228 G N -0.951 107.712 108.800 -0.228 0.000 2.192 228 G HA2 -0.142 3.818 3.960 0.000 0.000 0.193 228 G HA3 -0.142 3.818 3.960 0.000 0.000 0.193 228 G C 0.694 175.515 174.900 -0.132 0.000 0.999 228 G CA 0.153 45.160 45.100 -0.155 0.000 0.659 228 G HN 0.498 nan 8.290 nan 0.000 0.503 229 A N -0.601 122.122 122.820 -0.160 0.000 2.115 229 A HA 0.705 5.025 4.320 0.000 0.000 0.211 229 A C 0.969 178.524 177.584 -0.048 0.000 1.169 229 A CA 1.192 53.163 52.037 -0.110 0.000 0.787 229 A CB 0.494 19.433 19.000 -0.103 0.000 0.858 229 A HN 0.947 nan 8.150 nan 0.000 0.474 230 V N 1.349 121.196 119.914 -0.111 0.000 2.398 230 V HA 0.135 4.255 4.120 0.000 0.000 0.286 230 V C 0.595 176.745 176.094 0.093 0.000 1.026 230 V CA -0.389 61.878 62.300 -0.055 0.000 0.868 230 V CB 1.136 32.889 31.823 -0.115 0.000 0.982 230 V HN 0.527 nan 8.190 nan 0.000 0.443 231 N N 2.791 121.514 118.700 0.038 0.000 2.106 231 N HA 0.154 4.894 4.740 0.000 0.000 0.188 231 N C 0.360 175.943 175.510 0.121 0.000 1.029 231 N CA 1.390 54.514 53.050 0.123 0.000 0.848 231 N CB 0.039 38.572 38.487 0.077 0.000 1.007 231 N HN 0.824 nan 8.380 nan 0.000 0.423 232 A N -0.766 121.947 122.820 -0.179 0.000 2.606 232 A HA 0.635 4.955 4.320 0.000 0.000 0.293 232 A C -1.509 175.865 177.584 -0.350 0.000 1.082 232 A CA -0.621 51.219 52.037 -0.329 0.000 0.685 232 A CB 1.173 20.096 19.000 -0.128 0.000 1.284 232 A HN -0.124 nan 8.150 nan 0.000 0.408 233 V N 0.498 120.201 119.914 -0.351 0.000 2.513 233 V HA 0.793 4.913 4.120 0.000 0.000 0.299 233 V C 0.407 176.395 176.094 -0.177 0.000 1.035 233 V CA 0.067 62.227 62.300 -0.233 0.000 0.889 233 V CB 1.320 33.017 31.823 -0.210 0.000 0.988 233 V HN 1.557 nan 8.190 nan 0.000 0.440 234 A N 2.884 125.615 122.820 -0.148 0.000 2.413 234 A HA 0.696 5.016 4.320 0.000 0.000 0.307 234 A C -0.335 177.193 177.584 -0.092 0.000 1.087 234 A CA -0.682 51.285 52.037 -0.117 0.000 0.750 234 A CB 1.235 20.152 19.000 -0.138 0.000 1.296 234 A HN 0.855 nan 8.150 nan 0.000 0.423 235 E N 0.205 120.363 120.200 -0.070 0.000 2.442 235 E HA -0.059 4.291 4.350 0.000 0.000 0.262 235 E C 0.708 177.282 176.600 -0.044 0.000 1.004 235 E CA 0.199 56.568 56.400 -0.052 0.000 0.928 235 E CB 0.322 30.000 29.700 -0.038 0.000 0.937 235 E HN 0.803 nan 8.360 nan 0.000 0.446 236 H N 3.848 122.836 119.070 -0.137 0.000 2.289 236 H HA -0.194 4.362 4.556 0.000 0.000 0.296 236 H C 1.716 176.957 175.328 -0.145 0.000 1.091 236 H CA 2.726 58.675 56.048 -0.164 0.000 1.274 236 H CB -0.122 29.540 29.762 -0.166 0.000 1.364 236 H HN 0.583 nan 8.280 nan 0.000 0.490 237 A N 0.281 123.058 122.820 -0.073 0.000 2.125 237 A HA -0.117 4.203 4.320 0.000 0.000 0.219 237 A C 1.875 179.405 177.584 -0.090 0.000 1.156 237 A CA 1.717 53.702 52.037 -0.087 0.000 0.671 237 A CB -0.121 18.888 19.000 0.014 0.000 0.794 237 A HN 0.563 nan 8.150 nan 0.000 0.459 238 E N -1.015 119.133 120.200 -0.087 0.000 2.501 238 E HA 0.081 4.431 4.350 0.000 0.000 0.201 238 E C 1.376 177.926 176.600 -0.084 0.000 1.016 238 E CA -0.204 56.159 56.400 -0.062 0.000 0.920 238 E CB 0.248 29.924 29.700 -0.040 0.000 1.023 238 E HN 0.517 nan 8.360 nan 0.000 0.474 239 L N 1.595 122.732 121.223 -0.143 0.000 2.042 239 L HA -0.193 4.147 4.340 0.000 0.000 0.210 239 L C 1.788 178.601 176.870 -0.095 0.000 1.076 239 L CA 1.985 56.733 54.840 -0.153 0.000 0.749 239 L CB -0.046 41.880 42.059 -0.223 0.000 0.893 239 L HN 0.025 nan 8.230 nan 0.000 0.432 240 E N -1.640 118.539 120.200 -0.035 0.000 2.170 240 E HA -0.112 4.238 4.350 0.000 0.000 0.191 240 E C 1.919 178.568 176.600 0.081 0.000 0.981 240 E CA 1.151 57.591 56.400 0.067 0.000 0.830 240 E CB -0.086 29.719 29.700 0.175 0.000 0.775 240 E HN 0.525 nan 8.360 nan 0.000 0.470 241 T N 1.167 115.744 114.554 0.038 0.000 2.684 241 T HA -0.151 4.199 4.350 0.000 0.000 0.267 241 T C 2.130 176.851 174.700 0.036 0.000 1.036 241 T CA 1.232 63.349 62.100 0.029 0.000 1.148 241 T CB -0.222 68.651 68.868 0.008 0.000 0.863 241 T HN -0.015 nan 8.240 nan 0.000 0.436 242 V N 1.351 121.274 119.914 0.015 0.000 2.358 242 V HA -0.084 4.036 4.120 0.000 0.000 0.246 242 V C 2.904 179.020 176.094 0.037 0.000 1.047 242 V CA 1.906 64.230 62.300 0.040 0.000 1.035 242 V CB -1.442 30.349 31.823 -0.052 0.000 0.658 242 V HN 0.601 nan 8.190 nan 0.000 0.452 243 G N -0.060 108.708 108.800 -0.054 0.000 2.469 243 G HA2 -0.246 3.714 3.960 0.000 0.000 0.219 243 G HA3 -0.246 3.714 3.960 0.000 0.000 0.219 243 G C 1.592 176.554 174.900 0.104 0.000 1.150 243 G CA 1.115 46.203 45.100 -0.019 0.000 0.763 243 G HN 0.479 nan 8.290 nan 0.000 0.561 244 L N -0.249 121.029 121.223 0.091 0.000 2.156 244 L HA -0.052 4.288 4.340 0.000 0.000 0.208 244 L C 2.896 179.782 176.870 0.028 0.000 1.095 244 L CA 1.227 56.081 54.840 0.024 0.000 0.770 244 L CB -0.312 41.706 42.059 -0.068 0.000 0.914 244 L HN 0.256 nan 8.230 nan 0.000 0.439 245 Q N -0.177 119.681 119.800 0.095 0.000 2.050 245 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 245 Q C 1.936 178.021 176.000 0.142 0.000 0.980 245 Q CA 2.017 57.881 55.803 0.100 0.000 0.840 245 Q CB -0.385 28.435 28.738 0.136 0.000 0.898 245 Q HN 0.365 nan 8.270 nan 0.000 0.424 246 W N 0.299 121.577 121.300 -0.035 0.000 2.335 246 W HA -0.091 4.569 4.660 0.000 0.000 0.311 246 W C 2.490 178.992 176.519 -0.028 0.000 1.213 246 W CA 1.808 59.137 57.345 -0.027 0.000 1.274 246 W CB -1.082 28.366 29.460 -0.020 0.000 1.148 246 W HN 0.317 nan 8.180 nan 0.000 0.498 247 A N 0.053 122.989 122.820 0.193 0.000 1.902 247 A HA -0.037 4.283 4.320 0.000 0.000 0.217 247 A C 2.115 179.712 177.584 0.023 0.000 1.181 247 A CA 2.555 54.648 52.037 0.095 0.000 0.623 247 A CB -1.305 17.737 19.000 0.069 0.000 0.818 247 A HN 0.184 nan 8.150 nan 0.000 0.443 248 A N -0.185 122.628 122.820 -0.011 0.000 1.933 248 A HA -0.167 4.153 4.320 0.000 0.000 0.218 248 A C 1.897 179.458 177.584 -0.038 0.000 1.175 248 A CA 1.653 53.663 52.037 -0.045 0.000 0.628 248 A CB -0.485 18.476 19.000 -0.066 0.000 0.814 248 A HN 0.650 nan 8.150 nan 0.000 0.444 249 E N -0.446 119.727 120.200 -0.043 0.000 2.152 249 E HA -0.078 4.272 4.350 0.000 0.000 0.192 249 E C 1.788 178.355 176.600 -0.055 0.000 0.983 249 E CA 0.943 57.299 56.400 -0.074 0.000 0.818 249 E CB -0.222 29.392 29.700 -0.144 0.000 0.758 249 E HN 0.708 nan 8.360 nan 0.000 0.467 250 I N 1.564 122.118 120.570 -0.028 0.000 2.252 250 I HA -0.225 3.945 4.170 0.000 0.000 0.245 250 I C 1.866 177.978 176.117 -0.009 0.000 1.102 250 I CA 0.721 62.016 61.300 -0.009 0.000 1.385 250 I CB -0.163 37.853 38.000 0.027 0.000 1.064 250 I HN 0.056 nan 8.210 nan 0.000 0.414 251 N N 0.988 119.683 118.700 -0.008 0.000 2.459 251 N HA -0.027 4.713 4.740 0.000 0.000 0.181 251 N C 1.708 177.209 175.510 -0.016 0.000 1.046 251 N CA 1.064 54.108 53.050 -0.009 0.000 0.904 251 N CB -0.036 38.444 38.487 -0.011 0.000 0.964 251 N HN 0.318 nan 8.380 nan 0.000 0.444 252 A N 0.721 123.527 122.820 -0.024 0.000 2.119 252 A HA -0.035 4.285 4.320 0.000 0.000 0.217 252 A C 1.094 178.665 177.584 -0.022 0.000 1.153 252 A CA 0.765 52.787 52.037 -0.026 0.000 0.692 252 A CB 0.089 19.069 19.000 -0.034 0.000 0.799 252 A HN 0.132 nan 8.150 nan 0.000 0.458 253 K N -0.081 120.307 120.400 -0.020 0.000 2.148 253 K HA 0.359 4.679 4.320 0.000 0.000 0.239 253 K C 0.115 176.707 176.600 -0.013 0.000 1.018 253 K CA -0.345 55.932 56.287 -0.017 0.000 0.923 253 K CB 0.730 33.221 32.500 -0.015 0.000 1.117 253 K HN 0.108 nan 8.250 nan 0.000 0.477 254 S N 1.595 117.287 115.700 -0.012 0.000 2.555 254 S HA 0.039 4.509 4.470 0.000 0.000 0.293 254 S C -1.766 172.826 174.600 -0.014 0.000 1.248 254 S CA -1.175 57.018 58.200 -0.012 0.000 1.096 254 S CB 0.157 63.350 63.200 -0.012 0.000 0.881 254 S HN 0.253 nan 8.310 nan 0.000 0.498 255 P HA -0.165 nan 4.420 nan 0.000 0.216 255 P C 1.431 178.714 177.300 -0.028 0.000 1.150 255 P CA 1.078 64.167 63.100 -0.019 0.000 0.843 255 P CB 0.081 31.772 31.700 -0.015 0.000 0.787 256 Q N -0.529 119.257 119.800 -0.024 0.000 2.119 256 Q HA -0.126 4.214 4.340 0.000 0.000 0.201 256 Q C 2.005 177.986 176.000 -0.032 0.000 0.972 256 Q CA 1.651 57.437 55.803 -0.030 0.000 0.847 256 Q CB -0.582 28.142 28.738 -0.023 0.000 0.903 256 Q HN 0.107 nan 8.270 nan 0.000 0.433 257 A N 0.417 123.224 122.820 -0.021 0.000 1.930 257 A HA -0.172 4.148 4.320 0.000 0.000 0.217 257 A C 2.025 179.603 177.584 -0.010 0.000 1.175 257 A CA 1.176 53.206 52.037 -0.012 0.000 0.627 257 A CB -0.381 18.616 19.000 -0.006 0.000 0.815 257 A HN 0.399 nan 8.150 nan 0.000 0.443 258 Q N -0.570 119.219 119.800 -0.018 0.000 2.119 258 Q HA -0.158 4.182 4.340 0.000 0.000 0.201 258 Q C 2.209 178.169 176.000 -0.067 0.000 0.972 258 Q CA 1.577 57.371 55.803 -0.016 0.000 0.847 258 Q CB -0.355 28.373 28.738 -0.017 0.000 0.903 258 Q HN 0.742 nan 8.270 nan 0.000 0.433 259 R N 0.031 120.460 120.500 -0.118 0.000 2.083 259 R HA -0.107 4.233 4.340 0.000 0.000 0.237 259 R C 2.242 178.387 176.300 -0.257 0.000 1.137 259 R CA 1.506 57.450 56.100 -0.260 0.000 0.951 259 R CB -0.003 30.200 30.300 -0.163 0.000 0.851 259 R HN 0.139 nan 8.270 nan 0.000 0.434 260 M N 0.226 119.785 119.600 -0.069 0.000 2.159 260 M HA -0.138 4.342 4.480 0.000 0.000 0.263 260 M C 2.275 178.691 176.300 0.193 0.000 1.063 260 M CA 1.427 56.767 55.300 0.066 0.000 1.110 260 M CB -0.788 31.835 32.600 0.039 0.000 1.374 260 M HN 0.239 nan 8.290 nan 0.000 0.411 261 L N -0.127 121.139 121.223 0.071 0.000 2.056 261 L HA -0.204 4.136 4.340 0.000 0.000 0.207 261 L C 2.649 179.613 176.870 0.156 0.000 1.078 261 L CA 1.222 56.088 54.840 0.043 0.000 0.749 261 L CB -0.584 41.526 42.059 0.084 0.000 0.901 261 L HN 0.309 nan 8.230 nan 0.000 0.433 262 K N 0.366 120.838 120.400 0.120 0.000 2.057 262 K HA -0.176 4.144 4.320 0.000 0.000 0.207 262 K C 2.097 178.867 176.600 0.283 0.000 1.049 262 K CA 1.600 57.997 56.287 0.184 0.000 0.931 262 K CB -0.232 32.207 32.500 -0.102 0.000 0.714 262 K HN 0.160 nan 8.250 nan 0.000 0.440 263 F N 0.536 120.642 119.950 0.260 0.000 2.234 263 F HA -0.092 4.435 4.527 0.000 0.000 0.299 263 F C 2.449 178.399 175.800 0.250 0.000 1.087 263 F CA 0.148 58.322 58.000 0.291 0.000 1.340 263 F CB -0.095 39.101 39.000 0.325 0.000 1.031 263 F HN 0.191 nan 8.300 nan 0.000 0.500 264 A N 0.237 123.253 122.820 0.327 0.000 1.933 264 A HA -0.169 4.151 4.320 0.000 0.000 0.218 264 A C 1.891 179.406 177.584 -0.115 0.000 1.175 264 A CA 1.259 53.194 52.037 -0.170 0.000 0.628 264 A CB -1.205 17.617 19.000 -0.297 0.000 0.814 264 A HN 0.379 nan 8.150 nan 0.000 0.444 265 F N 0.282 120.287 119.950 0.093 0.000 2.259 265 F HA -0.125 4.402 4.527 0.000 0.000 0.298 265 F C 2.170 178.051 175.800 0.134 0.000 1.088 265 F CA 1.063 59.123 58.000 0.099 0.000 1.358 265 F CB -0.127 38.943 39.000 0.118 0.000 1.040 265 F HN 0.196 nan 8.300 nan 0.000 0.505 266 N N 0.396 119.313 118.700 0.363 0.000 2.331 266 N HA -0.089 4.651 4.740 0.000 0.000 0.180 266 N C 1.938 177.561 175.510 0.188 0.000 1.019 266 N CA 0.421 53.641 53.050 0.284 0.000 0.881 266 N CB -0.455 38.231 38.487 0.332 0.000 0.972 266 N HN 0.284 nan 8.380 nan 0.000 0.435 267 L N 0.667 121.963 121.223 0.121 0.000 1.951 267 L HA -0.208 4.132 4.340 0.000 0.000 0.222 267 L C 1.925 178.810 176.870 0.025 0.000 1.078 267 L CA 1.482 56.340 54.840 0.031 0.000 0.778 267 L CB -0.359 41.626 42.059 -0.123 0.000 0.893 267 L HN 0.130 nan 8.230 nan 0.000 0.436 268 L N -0.697 120.534 121.223 0.013 0.000 2.093 268 L HA -0.232 4.108 4.340 0.000 0.000 0.208 268 L C 2.199 179.097 176.870 0.046 0.000 1.085 268 L CA 1.087 55.936 54.840 0.015 0.000 0.755 268 L CB -0.671 41.392 42.059 0.007 0.000 0.904 268 L HN 0.357 nan 8.230 nan 0.000 0.435 269 D N -0.108 120.343 120.400 0.086 0.000 2.218 269 D HA -0.150 4.490 4.640 0.000 0.000 0.204 269 D C 1.221 177.569 176.300 0.079 0.000 0.976 269 D CA 1.090 55.149 54.000 0.100 0.000 0.853 269 D CB -0.057 40.846 40.800 0.171 0.000 0.939 269 D HN 0.264 nan 8.370 nan 0.000 0.481 270 D N -0.597 119.859 120.400 0.094 0.000 2.340 270 D HA 0.208 4.848 4.640 0.000 0.000 0.217 270 D C 1.441 177.770 176.300 0.049 0.000 1.081 270 D CA 0.436 54.498 54.000 0.102 0.000 0.842 270 D CB 0.443 41.338 40.800 0.159 0.000 0.934 270 D HN 0.147 nan 8.370 nan 0.000 0.511 271 G N 1.284 110.101 108.800 0.029 0.000 2.634 271 G HA2 -0.385 3.575 3.960 0.000 0.000 0.309 271 G HA3 -0.385 3.575 3.960 0.000 0.000 0.309 271 G C 1.143 176.039 174.900 -0.006 0.000 1.265 271 G CA 0.364 45.469 45.100 0.009 0.000 0.998 271 G HN 0.340 nan 8.290 nan 0.000 0.551 272 L N 0.385 121.601 121.223 -0.012 0.000 2.131 272 L HA -0.082 4.258 4.340 0.000 0.000 0.210 272 L C 3.152 179.986 176.870 -0.060 0.000 1.092 272 L CA 1.352 56.175 54.840 -0.029 0.000 0.759 272 L CB -0.605 41.440 42.059 -0.024 0.000 0.903 272 L HN 0.412 nan 8.230 nan 0.000 0.435 273 V N -0.139 119.733 119.914 -0.070 0.000 2.358 273 V HA -0.175 3.945 4.120 0.000 0.000 0.246 273 V C 2.623 178.593 176.094 -0.207 0.000 1.047 273 V CA 1.876 64.077 62.300 -0.166 0.000 1.035 273 V CB -1.322 30.407 31.823 -0.157 0.000 0.658 273 V HN 0.550 nan 8.190 nan 0.000 0.452 274 G N -0.830 107.915 108.800 -0.091 0.000 2.421 274 G HA2 -0.344 3.616 3.960 0.000 0.000 0.216 274 G HA3 -0.344 3.616 3.960 0.000 0.000 0.216 274 G C 1.562 176.440 174.900 -0.036 0.000 1.171 274 G CA 1.060 46.134 45.100 -0.043 0.000 0.775 274 G HN 0.541 nan 8.290 nan 0.000 0.543 275 Q N -0.444 119.340 119.800 -0.028 0.000 2.119 275 Q HA -0.105 4.235 4.340 0.000 0.000 0.201 275 Q C 2.517 178.508 176.000 -0.015 0.000 0.972 275 Q CA 1.414 57.224 55.803 0.013 0.000 0.847 275 Q CB -0.249 28.489 28.738 0.001 0.000 0.903 275 Q HN 0.633 nan 8.270 nan 0.000 0.433 276 Q N 0.132 119.877 119.800 -0.092 0.000 2.061 276 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 276 Q C 2.106 177.979 176.000 -0.212 0.000 0.984 276 Q CA 1.559 57.279 55.803 -0.138 0.000 0.846 276 Q CB -0.078 28.553 28.738 -0.178 0.000 0.902 276 Q HN 0.490 nan 8.270 nan 0.000 0.421 277 L N -0.452 120.565 121.223 -0.343 0.000 2.056 277 L HA -0.159 4.181 4.340 0.000 0.000 0.207 277 L C 2.359 178.964 176.870 -0.441 0.000 1.078 277 L CA 1.072 55.541 54.840 -0.618 0.000 0.749 277 L CB -0.465 40.922 42.059 -1.119 0.000 0.901 277 L HN 0.236 nan 8.230 nan 0.000 0.433 278 F N 0.623 120.403 119.950 -0.282 0.000 2.084 278 F HA -0.215 4.312 4.527 0.000 0.000 0.296 278 F C 2.471 178.254 175.800 -0.029 0.000 1.111 278 F CA 1.362 59.343 58.000 -0.033 0.000 1.224 278 F CB -0.322 38.693 39.000 0.024 0.000 0.991 278 F HN -0.006 nan 8.300 nan 0.000 0.471 279 A N 0.157 123.009 122.820 0.053 0.000 1.978 279 A HA -0.086 4.234 4.320 0.000 0.000 0.220 279 A C 2.445 179.963 177.584 -0.110 0.000 1.170 279 A CA 1.667 53.686 52.037 -0.030 0.000 0.636 279 A CB -1.825 17.186 19.000 0.018 0.000 0.810 279 A HN 0.530 nan 8.150 nan 0.000 0.448 280 G N -0.598 108.123 108.800 -0.132 0.000 2.418 280 G HA2 -0.182 3.778 3.960 0.000 0.000 0.217 280 G HA3 -0.182 3.778 3.960 0.000 0.000 0.217 280 G C 1.389 176.217 174.900 -0.119 0.000 1.158 280 G CA 0.980 46.005 45.100 -0.125 0.000 0.771 280 G HN 0.451 nan 8.290 nan 0.000 0.545 281 E N 0.928 121.042 120.200 -0.144 0.000 2.106 281 E HA -0.024 4.326 4.350 0.000 0.000 0.192 281 E C 2.897 179.383 176.600 -0.189 0.000 0.984 281 E CA 0.986 57.307 56.400 -0.130 0.000 0.806 281 E CB -0.618 29.025 29.700 -0.095 0.000 0.750 281 E HN 0.350 nan 8.360 nan 0.000 0.458 282 A N 0.615 123.270 122.820 -0.274 0.000 1.933 282 A HA -0.158 4.162 4.320 0.000 0.000 0.218 282 A C 2.441 179.969 177.584 -0.094 0.000 1.175 282 A CA 2.032 53.952 52.037 -0.195 0.000 0.628 282 A CB -0.891 18.002 19.000 -0.179 0.000 0.814 282 A HN 0.246 nan 8.150 nan 0.000 0.444 283 T N -0.757 113.752 114.554 -0.077 0.000 2.720 283 T HA -0.169 4.181 4.350 0.000 0.000 0.268 283 T C 2.079 176.779 174.700 -0.000 0.000 1.037 283 T CA 1.502 63.583 62.100 -0.031 0.000 1.144 283 T CB -0.247 68.600 68.868 -0.034 0.000 0.864 283 T HN 0.539 nan 8.240 nan 0.000 0.444 284 R N 0.585 121.063 120.500 -0.036 0.000 2.073 284 R HA -0.021 4.319 4.340 0.000 0.000 0.234 284 R C 2.415 178.725 176.300 0.017 0.000 1.134 284 R CA 1.182 57.262 56.100 -0.034 0.000 0.952 284 R CB -0.479 29.782 30.300 -0.065 0.000 0.850 284 R HN 0.382 nan 8.270 nan 0.000 0.433 285 L N 0.217 121.433 121.223 -0.012 0.000 2.042 285 L HA -0.170 4.170 4.340 0.000 0.000 0.210 285 L C 2.710 179.595 176.870 0.025 0.000 1.076 285 L CA 1.443 56.282 54.840 -0.003 0.000 0.749 285 L CB -0.543 41.493 42.059 -0.038 0.000 0.893 285 L HN 0.312 nan 8.230 nan 0.000 0.432 286 A N -0.993 121.841 122.820 0.024 0.000 1.930 286 A HA -0.261 4.059 4.320 0.000 0.000 0.217 286 A C 2.177 179.789 177.584 0.046 0.000 1.175 286 A CA 1.139 53.184 52.037 0.013 0.000 0.627 286 A CB -0.841 18.155 19.000 -0.007 0.000 0.815 286 A HN 0.472 nan 8.150 nan 0.000 0.443 287 Y N 0.463 120.737 120.300 -0.044 0.000 2.207 287 Y HA -0.241 4.309 4.550 0.000 0.000 0.287 287 Y C 2.171 178.056 175.900 -0.025 0.000 1.156 287 Y CA 2.168 60.249 58.100 -0.032 0.000 1.182 287 Y CB -0.288 38.155 38.460 -0.028 0.000 0.979 287 Y HN 0.305 nan 8.280 nan 0.000 0.521 288 M N 0.431 120.146 119.600 0.191 0.000 2.632 288 M HA -0.053 4.427 4.480 0.000 0.000 0.256 288 M C 0.763 177.072 176.300 0.015 0.000 1.080 288 M CA 0.949 56.313 55.300 0.107 0.000 1.084 288 M CB -0.659 31.995 32.600 0.089 0.000 1.439 288 M HN 0.223 nan 8.290 nan 0.000 0.509 289 T N -2.812 111.725 114.554 -0.029 0.000 2.849 289 T HA 0.132 4.482 4.350 0.000 0.000 0.284 289 T C 0.691 175.329 174.700 -0.105 0.000 1.004 289 T CA -0.850 61.214 62.100 -0.061 0.000 1.021 289 T CB 1.274 70.088 68.868 -0.089 0.000 1.013 289 T HN 0.014 nan 8.240 nan 0.000 0.527 290 D N 0.110 120.451 120.400 -0.098 0.000 2.144 290 D HA -0.111 4.529 4.640 0.000 0.000 0.199 290 D C 1.855 177.968 176.300 -0.310 0.000 0.984 290 D CA 1.461 55.418 54.000 -0.073 0.000 0.834 290 D CB -0.210 40.665 40.800 0.125 0.000 0.955 290 D HN 0.909 nan 8.370 nan 0.000 0.465 291 E N 0.613 120.343 120.200 -0.783 0.000 2.038 291 E HA -0.193 4.157 4.350 0.000 0.000 0.195 291 E C 1.983 178.467 176.600 -0.194 0.000 1.000 291 E CA 1.427 57.230 56.400 -0.996 0.000 0.803 291 E CB -0.061 29.093 29.700 -0.909 0.000 0.750 291 E HN 0.163 nan 8.360 nan 0.000 0.448 292 A N 0.370 123.084 122.820 -0.176 0.000 1.933 292 A HA -0.124 4.196 4.320 0.000 0.000 0.218 292 A C 2.403 179.909 177.584 -0.129 0.000 1.175 292 A CA 1.491 53.458 52.037 -0.116 0.000 0.628 292 A CB -0.573 18.315 19.000 -0.186 0.000 0.814 292 A HN 0.244 nan 8.150 nan 0.000 0.444 293 V N 0.103 119.937 119.914 -0.133 0.000 2.307 293 V HA -0.245 3.875 4.120 0.000 0.000 0.245 293 V C 2.569 178.649 176.094 -0.024 0.000 1.045 293 V CA 2.337 64.580 62.300 -0.096 0.000 1.024 293 V CB -0.809 30.982 31.823 -0.054 0.000 0.651 293 V HN 0.732 nan 8.190 nan 0.000 0.449 294 E N 1.432 121.650 120.200 0.030 0.000 2.086 294 E HA -0.212 4.138 4.350 0.000 0.000 0.200 294 E C 2.180 178.765 176.600 -0.024 0.000 1.012 294 E CA 2.129 58.557 56.400 0.047 0.000 0.812 294 E CB -1.010 28.808 29.700 0.196 0.000 0.743 294 E HN 0.465 nan 8.360 nan 0.000 0.453 295 G N -0.171 108.671 108.800 0.069 0.000 2.422 295 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 295 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 295 G C 1.783 176.739 174.900 0.092 0.000 1.146 295 G CA 0.811 46.000 45.100 0.148 0.000 0.769 295 G HN 0.223 nan 8.290 nan 0.000 0.547 296 R N -0.034 120.485 120.500 0.031 0.000 2.090 296 R HA -0.003 4.337 4.340 0.000 0.000 0.228 296 R C 2.206 178.555 176.300 0.082 0.000 1.110 296 R CA 1.063 57.185 56.100 0.038 0.000 0.973 296 R CB -0.190 30.070 30.300 -0.066 0.000 0.869 296 R HN 0.219 nan 8.270 nan 0.000 0.440 297 D N 0.674 121.092 120.400 0.030 0.000 2.182 297 D HA -0.231 4.409 4.640 0.000 0.000 0.193 297 D C 1.815 178.128 176.300 0.022 0.000 0.999 297 D CA 1.952 55.962 54.000 0.018 0.000 0.850 297 D CB -0.613 40.182 40.800 -0.008 0.000 0.994 297 D HN 0.209 nan 8.370 nan 0.000 0.450 298 A N 0.425 123.242 122.820 -0.004 0.000 1.909 298 A HA -0.286 4.034 4.320 0.000 0.000 0.221 298 A C 2.284 179.891 177.584 0.038 0.000 1.223 298 A CA 2.269 54.297 52.037 -0.016 0.000 0.658 298 A CB -1.399 17.560 19.000 -0.067 0.000 0.831 298 A HN 0.353 nan 8.150 nan 0.000 0.462 299 F N 0.269 120.205 119.950 -0.022 0.000 2.126 299 F HA -0.152 4.375 4.527 0.000 0.000 0.299 299 F C 1.900 177.698 175.800 -0.004 0.000 1.096 299 F CA 2.088 60.086 58.000 -0.003 0.000 1.255 299 F CB -0.212 38.796 39.000 0.013 0.000 0.997 299 F HN 0.165 nan 8.300 nan 0.000 0.479 300 L N -0.534 120.676 121.223 -0.021 0.000 2.162 300 L HA -0.106 4.234 4.340 0.000 0.000 0.205 300 L C 2.505 179.299 176.870 -0.126 0.000 1.086 300 L CA 0.873 55.647 54.840 -0.110 0.000 0.778 300 L CB -0.841 41.248 42.059 0.049 0.000 0.928 300 L HN 0.125 nan 8.230 nan 0.000 0.446 301 Q N 0.522 120.278 119.800 -0.073 0.000 2.167 301 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 301 Q C 0.571 176.514 176.000 -0.096 0.000 0.970 301 Q CA 1.045 56.806 55.803 -0.069 0.000 0.855 301 Q CB 0.256 28.966 28.738 -0.046 0.000 0.911 301 Q HN 0.346 nan 8.270 nan 0.000 0.438 302 K N -1.149 119.177 120.400 -0.125 0.000 3.423 302 K HA -0.131 4.189 4.320 0.000 0.000 0.275 302 K C -0.465 176.083 176.600 -0.087 0.000 1.344 302 K CA 0.433 56.636 56.287 -0.139 0.000 0.911 302 K CB -0.869 31.548 32.500 -0.138 0.000 1.503 302 K HN 0.210 nan 8.250 nan 0.000 0.499 303 R N 1.466 121.923 120.500 -0.072 0.000 2.549 303 R HA 0.465 4.806 4.340 0.000 0.000 0.259 303 R C -2.551 173.711 176.300 -0.063 0.000 1.095 303 R CA -1.671 54.391 56.100 -0.064 0.000 1.148 303 R CB -0.302 29.957 30.300 -0.068 0.000 1.181 303 R HN -0.170 nan 8.270 nan 0.000 0.571 304 P HA 0.132 nan 4.420 nan 0.000 0.276 304 P C -2.301 174.896 177.300 -0.172 0.000 1.253 304 P CA -1.255 61.797 63.100 -0.080 0.000 0.766 304 P CB 0.237 31.901 31.700 -0.061 0.000 0.845 305 P HA -0.005 nan 4.420 nan 0.000 0.266 305 P C -0.318 176.542 177.300 -0.733 0.000 1.193 305 P CA 0.553 63.318 63.100 -0.558 0.000 0.770 305 P CB 0.741 31.996 31.700 -0.741 0.000 0.836 306 D N 1.833 121.812 120.400 -0.701 0.000 2.472 306 D HA 0.132 4.772 4.640 0.000 0.000 0.234 306 D C 0.206 176.285 176.300 -0.368 0.000 1.088 306 D CA -0.274 53.453 54.000 -0.456 0.000 0.882 306 D CB 0.253 40.902 40.800 -0.253 0.000 1.037 306 D HN 0.377 nan 8.370 nan 0.000 0.520 307 W N 1.741 123.085 121.300 0.073 0.000 3.003 307 W HA -0.078 4.582 4.660 0.000 0.000 0.257 307 W C 2.384 178.887 176.519 -0.025 0.000 1.308 307 W CA -0.321 57.116 57.345 0.152 0.000 1.529 307 W CB 0.141 29.684 29.460 0.138 0.000 1.115 307 W HN 0.331 nan 8.180 nan 0.000 0.659 308 S N 1.565 117.288 115.700 0.039 0.000 2.406 308 S HA -0.289 4.181 4.470 0.000 0.000 0.242 308 S C -0.500 173.968 174.600 -0.219 0.000 1.079 308 S CA 1.666 59.820 58.200 -0.076 0.000 1.133 308 S CB -2.344 60.793 63.200 -0.106 0.000 1.005 308 S HN 0.182 nan 8.310 nan 0.000 0.443 309 P HA 0.126 nan 4.420 nan 0.000 0.226 309 P C -0.171 176.794 177.300 -0.558 0.000 1.153 309 P CA 0.663 63.345 63.100 -0.696 0.000 0.777 309 P CB -0.226 30.785 31.700 -1.149 0.000 0.794 310 F N 1.642 121.613 119.950 0.034 0.000 2.382 310 F HA 0.371 4.898 4.527 0.000 0.000 0.361 310 F C -1.835 173.893 175.800 -0.119 0.000 1.109 310 F CA -2.798 55.185 58.000 -0.028 0.000 1.031 310 F CB 0.841 39.878 39.000 0.062 0.000 1.234 310 F HN -0.201 nan 8.300 nan 0.000 0.445 311 P HA 0.177 nan 4.420 nan 0.000 0.274 311 P C -0.586 176.565 177.300 -0.248 0.000 1.237 311 P CA -0.659 62.314 63.100 -0.211 0.000 0.793 311 P CB 0.888 32.393 31.700 -0.325 0.000 0.977 312 R N 1.492 121.940 120.500 -0.087 0.000 2.605 312 R HA 0.159 4.499 4.340 0.000 0.000 0.271 312 R C 0.015 176.380 176.300 0.108 0.000 1.418 312 R CA 0.044 56.142 56.100 -0.004 0.000 1.102 312 R CB -1.363 28.961 30.300 0.039 0.000 1.131 312 R HN 0.465 nan 8.270 nan 0.000 0.554 313 Y N 2.796 123.170 120.300 0.123 0.000 2.652 313 Y HA -0.024 4.526 4.550 0.000 0.000 0.344 313 Y C 0.723 176.737 175.900 0.190 0.000 1.254 313 Y CA -0.022 58.136 58.100 0.096 0.000 1.480 313 Y CB 0.415 38.881 38.460 0.010 0.000 1.345 313 Y HN 0.428 nan 8.280 nan 0.000 0.617 314 F N 0.000 120.078 119.950 0.214 0.000 2.286 314 F HA 0.000 4.527 4.527 0.000 0.000 0.279 314 F CA 0.000 58.062 58.000 0.103 0.000 1.383 314 F CB 0.000 39.044 39.000 0.074 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574