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 2nyv_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLRVILFDLD GTLIDSAKDI ALALEKTLKE LGLEEYYPDN VTKYIGGGVR DATA SEQUENCE ALLEKVLKDK FREEYVEVFR KHYLENPVVY TKPYPEIPYT LEALKSKGFK DATA SEQUENCE LAVVSNKLEE LSKKILDILN LSGYFDLIVG GDTFGEKKPS PTPVLKTLEI DATA SEQUENCE LGEEPEKALI VGDTDADIEA GKRAGTKTAL ALWGYVKLNS QIPDFTLSRP DATA SEQUENCE SDLVKLXDNH IVEFEG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.648 174.600 0.080 0.000 1.055 2 S CA 0.000 58.227 58.200 0.044 0.000 1.107 2 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 3 L N 2.581 123.897 121.223 0.155 0.000 2.376 3 L HA 0.643 4.974 4.340 -0.015 0.000 0.258 3 L C 0.791 177.847 176.870 0.309 0.000 1.013 3 L CA -0.785 54.208 54.840 0.254 0.000 0.822 3 L CB 2.156 44.425 42.059 0.350 0.000 1.388 3 L HN 0.623 nan 8.230 nan 0.000 0.413 4 R N 0.046 120.732 120.500 0.310 0.000 2.435 4 R HA 0.353 4.684 4.340 -0.015 0.000 0.221 4 R C -0.748 175.857 176.300 0.508 0.000 0.885 4 R CA 0.130 56.441 56.100 0.351 0.000 1.018 4 R CB 1.948 32.331 30.300 0.138 0.000 1.259 4 R HN 0.326 nan 8.270 nan 0.000 0.597 5 V N 1.453 121.611 119.914 0.407 0.000 2.851 5 V HA 0.498 4.609 4.120 -0.015 0.000 0.307 5 V C -1.767 174.427 176.094 0.166 0.000 1.129 5 V CA -0.780 61.696 62.300 0.294 0.000 0.932 5 V CB 2.338 34.279 31.823 0.197 0.000 1.024 5 V HN 0.035 nan 8.190 nan 0.000 0.426 6 I N 7.024 127.656 120.570 0.103 0.000 2.418 6 I HA 0.481 4.642 4.170 -0.015 0.000 0.287 6 I C -0.732 175.331 176.117 -0.090 0.000 1.008 6 I CA -0.504 60.731 61.300 -0.109 0.000 1.104 6 I CB 1.777 39.621 38.000 -0.260 0.000 1.264 6 I HN 0.379 nan 8.210 nan 0.000 0.438 7 L N 6.190 127.307 121.223 -0.177 0.000 2.296 7 L HA 0.557 4.889 4.340 -0.015 0.000 0.286 7 L C -1.007 175.738 176.870 -0.209 0.000 1.023 7 L CA -0.482 54.323 54.840 -0.058 0.000 0.812 7 L CB 1.083 43.142 42.059 0.001 0.000 1.223 7 L HN 0.392 nan 8.230 nan 0.000 0.421 8 F N 0.729 120.728 119.950 0.083 0.000 2.443 8 F HA 0.300 4.820 4.527 -0.010 0.000 0.335 8 F C 0.721 176.536 175.800 0.025 0.000 1.104 8 F CA -0.554 57.490 58.000 0.074 0.000 1.013 8 F CB 1.340 40.420 39.000 0.132 0.000 1.136 8 F HN 0.447 nan 8.300 nan 0.000 0.470 9 D N 1.405 121.917 120.400 0.187 0.000 2.354 9 D HA 0.036 4.667 4.640 -0.015 0.000 0.238 9 D C 0.380 176.775 176.300 0.159 0.000 1.250 9 D CA 0.149 54.226 54.000 0.127 0.000 0.911 9 D CB 1.020 41.866 40.800 0.077 0.000 1.163 9 D HN 0.445 nan 8.370 nan 0.000 0.456 10 L N 0.962 122.258 121.223 0.121 0.000 2.546 10 L HA 0.214 4.546 4.340 -0.015 0.000 0.185 10 L C -0.023 176.959 176.870 0.186 0.000 1.247 10 L CA 0.592 55.508 54.840 0.126 0.000 0.848 10 L CB -0.445 41.660 42.059 0.076 0.000 1.133 10 L HN 0.313 nan 8.230 nan 0.000 0.504 11 D N 0.843 121.363 120.400 0.200 0.000 2.450 11 D HA 0.327 4.958 4.640 -0.015 0.000 0.247 11 D C 1.021 177.486 176.300 0.274 0.000 1.162 11 D CA 1.236 55.407 54.000 0.286 0.000 0.879 11 D CB 0.571 41.556 40.800 0.308 0.000 1.163 11 D HN 0.671 nan 8.370 nan 0.000 0.472 12 G N 2.132 111.100 108.800 0.280 0.000 2.179 12 G HA2 -0.314 3.637 3.960 -0.015 0.000 0.260 12 G HA3 -0.314 3.637 3.960 -0.015 0.000 0.260 12 G C 0.961 175.808 174.900 -0.088 0.000 0.977 12 G CA 0.833 45.875 45.100 -0.097 0.000 0.641 12 G HN 0.558 nan 8.290 nan 0.000 0.533 13 T N -0.706 113.951 114.554 0.172 0.000 3.361 13 T HA 0.309 4.650 4.350 -0.015 0.000 0.241 13 T C 2.270 177.292 174.700 0.537 0.000 0.998 13 T CA 0.721 62.930 62.100 0.182 0.000 1.215 13 T CB -0.044 68.902 68.868 0.131 0.000 1.196 13 T HN 0.097 nan 8.240 nan 0.000 0.376 14 L N 1.361 122.822 121.223 0.397 0.000 2.162 14 L HA 0.400 4.731 4.340 -0.015 0.000 0.205 14 L C 0.754 177.843 176.870 0.366 0.000 1.086 14 L CA 0.678 55.709 54.840 0.317 0.000 0.778 14 L CB -0.064 42.082 42.059 0.146 0.000 0.928 14 L HN 0.384 nan 8.230 nan 0.000 0.446 15 I N -4.521 116.245 120.570 0.326 0.000 2.689 15 I HA 0.408 4.569 4.170 -0.015 0.000 0.299 15 I C -1.037 175.086 176.117 0.010 0.000 1.059 15 I CA -0.847 60.536 61.300 0.138 0.000 1.055 15 I CB 2.114 40.189 38.000 0.126 0.000 1.243 15 I HN -0.251 nan 8.210 nan 0.000 0.425 16 D N 3.745 123.944 120.400 -0.335 0.000 2.524 16 D HA 0.195 4.826 4.640 -0.015 0.000 0.222 16 D C 0.766 177.119 176.300 0.089 0.000 1.142 16 D CA -0.153 53.655 54.000 -0.319 0.000 0.973 16 D CB 0.795 41.221 40.800 -0.624 0.000 1.025 16 D HN 0.676 nan 8.370 nan 0.000 0.519 17 S N 1.159 117.018 115.700 0.266 0.000 2.540 17 S HA 0.183 4.644 4.470 -0.015 0.000 0.218 17 S C 1.904 176.613 174.600 0.182 0.000 0.977 17 S CA 0.135 58.481 58.200 0.244 0.000 0.918 17 S CB 0.570 63.952 63.200 0.303 0.000 0.806 17 S HN 0.300 nan 8.310 nan 0.000 0.496 18 A N 2.832 125.739 122.820 0.146 0.000 1.940 18 A HA -0.119 4.192 4.320 -0.015 0.000 0.219 18 A C 2.193 179.767 177.584 -0.018 0.000 1.176 18 A CA 1.575 53.571 52.037 -0.069 0.000 0.631 18 A CB -0.533 18.279 19.000 -0.313 0.000 0.814 18 A HN 0.565 nan 8.150 nan 0.000 0.446 19 K N -0.678 119.740 120.400 0.030 0.000 2.103 19 K HA -0.096 4.216 4.320 -0.015 0.000 0.204 19 K C 1.213 177.868 176.600 0.092 0.000 1.052 19 K CA 1.268 57.553 56.287 -0.003 0.000 0.945 19 K CB -0.150 32.272 32.500 -0.130 0.000 0.722 19 K HN 0.384 nan 8.250 nan 0.000 0.443 20 D N 0.937 121.420 120.400 0.137 0.000 2.194 20 D HA -0.044 4.587 4.640 -0.015 0.000 0.204 20 D C 1.839 177.988 176.300 -0.251 0.000 0.964 20 D CA 0.765 54.799 54.000 0.057 0.000 0.846 20 D CB -0.032 40.855 40.800 0.145 0.000 0.962 20 D HN 0.141 nan 8.370 nan 0.000 0.490 21 I N 1.246 121.677 120.570 -0.232 0.000 2.226 21 I HA -0.249 3.913 4.170 -0.015 0.000 0.245 21 I C 2.439 178.520 176.117 -0.059 0.000 1.100 21 I CA 0.972 62.140 61.300 -0.221 0.000 1.374 21 I CB -0.133 37.867 38.000 -0.001 0.000 1.057 21 I HN -0.077 nan 8.210 nan 0.000 0.413 22 A N 0.584 123.400 122.820 -0.006 0.000 1.902 22 A HA -0.224 4.087 4.320 -0.015 0.000 0.217 22 A C 2.262 179.896 177.584 0.084 0.000 1.181 22 A CA 1.583 53.675 52.037 0.092 0.000 0.623 22 A CB -0.812 18.260 19.000 0.120 0.000 0.818 22 A HN 0.403 nan 8.150 nan 0.000 0.443 23 L N -0.339 120.883 121.223 -0.002 0.000 2.046 23 L HA -0.070 4.261 4.340 -0.015 0.000 0.208 23 L C 2.633 179.416 176.870 -0.145 0.000 1.077 23 L CA 2.217 57.040 54.840 -0.029 0.000 0.747 23 L CB -0.587 41.494 42.059 0.037 0.000 0.896 23 L HN 0.327 nan 8.230 nan 0.000 0.432 24 A N -0.773 121.861 122.820 -0.309 0.000 1.898 24 A HA -0.158 4.153 4.320 -0.015 0.000 0.216 24 A C 2.202 179.471 177.584 -0.526 0.000 1.181 24 A CA 1.683 53.391 52.037 -0.550 0.000 0.620 24 A CB -0.965 17.413 19.000 -1.037 0.000 0.819 24 A HN 0.460 nan 8.150 nan 0.000 0.442 25 L N 0.290 121.368 121.223 -0.242 0.000 2.012 25 L HA -0.181 4.150 4.340 -0.015 0.000 0.210 25 L C 2.334 179.283 176.870 0.131 0.000 1.073 25 L CA 2.622 57.541 54.840 0.130 0.000 0.748 25 L CB -0.703 41.504 42.059 0.246 0.000 0.891 25 L HN 0.575 nan 8.230 nan 0.000 0.431 26 E N 0.096 120.392 120.200 0.160 0.000 2.049 26 E HA -0.294 4.047 4.350 -0.015 0.000 0.198 26 E C 2.140 178.684 176.600 -0.093 0.000 1.007 26 E CA 1.893 58.326 56.400 0.056 0.000 0.809 26 E CB -0.096 29.566 29.700 -0.065 0.000 0.749 26 E HN 0.567 nan 8.360 nan 0.000 0.450 27 K N -0.396 119.872 120.400 -0.221 0.000 2.147 27 K HA -0.080 4.232 4.320 -0.015 0.000 0.205 27 K C 2.250 178.582 176.600 -0.446 0.000 1.049 27 K CA 1.560 57.587 56.287 -0.434 0.000 0.936 27 K CB -0.127 31.970 32.500 -0.670 0.000 0.722 27 K HN 0.135 nan 8.250 nan 0.000 0.446 28 T N 1.872 116.294 114.554 -0.221 0.000 2.737 28 T HA -0.068 4.273 4.350 -0.015 0.000 0.265 28 T C 1.815 176.496 174.700 -0.033 0.000 1.038 28 T CA 0.995 63.095 62.100 0.000 0.000 1.144 28 T CB -0.092 68.858 68.868 0.136 0.000 0.866 28 T HN 0.119 nan 8.240 nan 0.000 0.434 29 L N 0.645 121.861 121.223 -0.012 0.000 2.156 29 L HA 0.004 4.335 4.340 -0.015 0.000 0.208 29 L C 2.646 179.502 176.870 -0.025 0.000 1.095 29 L CA 1.102 55.940 54.840 -0.004 0.000 0.770 29 L CB -0.470 41.646 42.059 0.095 0.000 0.914 29 L HN 0.229 nan 8.230 nan 0.000 0.439 30 K N 0.960 121.333 120.400 -0.046 0.000 2.002 30 K HA -0.263 4.049 4.320 -0.015 0.000 0.209 30 K C 2.027 178.602 176.600 -0.042 0.000 1.048 30 K CA 1.802 58.058 56.287 -0.052 0.000 0.930 30 K CB -0.095 32.354 32.500 -0.084 0.000 0.714 30 K HN 0.206 nan 8.250 nan 0.000 0.438 31 E N 0.502 120.678 120.200 -0.040 0.000 2.108 31 E HA -0.221 4.121 4.350 -0.015 0.000 0.203 31 E C 1.749 178.339 176.600 -0.016 0.000 1.022 31 E CA 1.716 58.126 56.400 0.016 0.000 0.823 31 E CB -0.076 29.708 29.700 0.141 0.000 0.744 31 E HN 0.410 nan 8.360 nan 0.000 0.456 32 L N -0.584 120.595 121.223 -0.073 0.000 2.591 32 L HA 0.192 4.523 4.340 -0.015 0.000 0.228 32 L C 1.247 178.074 176.870 -0.071 0.000 1.133 32 L CA 0.237 54.999 54.840 -0.130 0.000 0.880 32 L CB 0.035 41.877 42.059 -0.362 0.000 1.033 32 L HN 0.394 nan 8.230 nan 0.000 0.450 33 G N 1.346 110.127 108.800 -0.032 0.000 2.295 33 G HA2 -0.288 3.663 3.960 -0.015 0.000 0.287 33 G HA3 -0.288 3.663 3.960 -0.015 0.000 0.287 33 G C 0.276 175.194 174.900 0.031 0.000 1.055 33 G CA 0.154 45.255 45.100 0.002 0.000 0.922 33 G HN 0.379 nan 8.290 nan 0.000 0.503 34 L N -0.803 120.441 121.223 0.034 0.000 3.209 34 L HA 0.294 4.625 4.340 -0.015 0.000 0.279 34 L C 1.640 178.640 176.870 0.217 0.000 1.301 34 L CA -0.358 54.559 54.840 0.129 0.000 1.004 34 L CB 0.479 42.525 42.059 -0.023 0.000 1.402 34 L HN 0.179 nan 8.230 nan 0.000 0.577 35 E N 0.690 120.968 120.200 0.132 0.000 2.160 35 E HA -0.237 4.104 4.350 -0.015 0.000 0.195 35 E C 1.872 178.546 176.600 0.123 0.000 0.991 35 E CA 1.420 57.884 56.400 0.106 0.000 0.810 35 E CB 0.125 29.847 29.700 0.037 0.000 0.742 35 E HN 0.455 nan 8.360 nan 0.000 0.466 36 E N 0.009 120.264 120.200 0.091 0.000 2.409 36 E HA -0.189 4.153 4.350 -0.015 0.000 0.198 36 E C 0.985 177.513 176.600 -0.120 0.000 1.024 36 E CA 0.870 57.248 56.400 -0.037 0.000 0.861 36 E CB -0.365 29.255 29.700 -0.135 0.000 0.788 36 E HN 0.496 nan 8.360 nan 0.000 0.521 37 Y N 0.012 120.344 120.300 0.053 0.000 2.546 37 Y HA 0.057 4.598 4.550 -0.014 0.000 0.287 37 Y C 0.693 176.612 175.900 0.032 0.000 1.158 37 Y CA -0.352 57.767 58.100 0.031 0.000 1.307 37 Y CB -0.301 38.164 38.460 0.009 0.000 1.036 37 Y HN -0.000 nan 8.280 nan 0.000 0.532 38 Y N 4.995 125.345 120.300 0.084 0.000 2.632 38 Y HA 0.075 4.617 4.550 -0.013 0.000 0.329 38 Y C -1.853 174.066 175.900 0.032 0.000 1.174 38 Y CA -2.607 55.520 58.100 0.045 0.000 1.469 38 Y CB 0.226 38.699 38.460 0.022 0.000 1.242 38 Y HN -0.019 nan 8.280 nan 0.000 0.540 39 P HA 0.093 nan 4.420 nan 0.000 0.278 39 P C -0.404 176.933 177.300 0.062 0.000 1.266 39 P CA -0.268 62.807 63.100 -0.043 0.000 0.807 39 P CB 1.343 33.030 31.700 -0.023 0.000 1.094 40 D N -0.700 119.757 120.400 0.095 0.000 2.194 40 D HA -0.068 4.563 4.640 -0.015 0.000 0.204 40 D C 0.300 176.644 176.300 0.075 0.000 0.964 40 D CA 1.417 55.473 54.000 0.094 0.000 0.846 40 D CB 0.167 41.006 40.800 0.065 0.000 0.962 40 D HN 0.293 nan 8.370 nan 0.000 0.490 41 N N 0.260 118.998 118.700 0.062 0.000 2.623 41 N HA 0.058 4.789 4.740 -0.015 0.000 0.256 41 N C 0.564 176.087 175.510 0.023 0.000 1.045 41 N CA -0.218 52.842 53.050 0.016 0.000 0.863 41 N CB 1.548 40.016 38.487 -0.032 0.000 1.182 41 N HN -0.318 nan 8.380 nan 0.000 0.523 42 V N 1.688 121.607 119.914 0.009 0.000 2.626 42 V HA -0.170 3.941 4.120 -0.015 0.000 0.252 42 V C 2.378 178.456 176.094 -0.027 0.000 1.067 42 V CA 2.315 64.633 62.300 0.030 0.000 1.081 42 V CB -0.893 30.890 31.823 -0.068 0.000 0.686 42 V HN 0.844 nan 8.190 nan 0.000 0.468 43 T N -1.987 112.484 114.554 -0.138 0.000 2.915 43 T HA -0.201 4.141 4.350 -0.015 0.000 0.269 43 T C 1.752 176.323 174.700 -0.215 0.000 1.071 43 T CA 1.125 63.059 62.100 -0.277 0.000 1.132 43 T CB -0.394 68.264 68.868 -0.350 0.000 0.878 43 T HN 0.445 nan 8.240 nan 0.000 0.479 44 K N -0.022 120.227 120.400 -0.252 0.000 2.281 44 K HA -0.095 4.217 4.320 -0.015 0.000 0.203 44 K C 1.019 177.327 176.600 -0.488 0.000 1.046 44 K CA 1.361 57.411 56.287 -0.395 0.000 0.938 44 K CB -0.235 31.894 32.500 -0.618 0.000 0.737 44 K HN 0.563 nan 8.250 nan 0.000 0.458 45 Y N -0.108 120.142 120.300 -0.084 0.000 2.458 45 Y HA 0.243 4.783 4.550 -0.016 0.000 0.256 45 Y C 0.647 176.501 175.900 -0.077 0.000 1.159 45 Y CA -0.405 57.645 58.100 -0.083 0.000 1.261 45 Y CB 0.294 38.691 38.460 -0.104 0.000 1.119 45 Y HN -0.127 nan 8.280 nan 0.000 0.524 46 I N -0.027 120.553 120.570 0.017 0.000 2.428 46 I HA 0.400 4.561 4.170 -0.015 0.000 0.289 46 I C 1.152 177.319 176.117 0.084 0.000 1.019 46 I CA 0.608 61.929 61.300 0.034 0.000 1.351 46 I CB 1.170 39.146 38.000 -0.040 0.000 1.412 46 I HN 0.404 nan 8.210 nan 0.000 0.513 47 G N 4.085 112.940 108.800 0.091 0.000 3.288 47 G HA2 -0.180 3.771 3.960 -0.015 0.000 0.195 47 G HA3 -0.180 3.771 3.960 -0.015 0.000 0.195 47 G C 1.017 175.945 174.900 0.047 0.000 1.093 47 G CA -0.061 45.087 45.100 0.081 0.000 0.852 47 G HN 0.765 nan 8.290 nan 0.000 0.453 48 G N 0.655 109.470 108.800 0.025 0.000 3.042 48 G HA2 0.586 4.538 3.960 -0.015 0.000 0.212 48 G HA3 0.586 4.538 3.960 -0.015 0.000 0.212 48 G C 1.061 175.960 174.900 -0.002 0.000 1.166 48 G CA 1.488 46.592 45.100 0.007 0.000 0.767 48 G HN 2.041 nan 8.290 nan 0.000 0.546 49 G N -1.421 107.382 108.800 0.004 0.000 2.619 49 G HA2 -0.073 3.878 3.960 -0.015 0.000 0.686 49 G HA3 -0.073 3.878 3.960 -0.015 0.000 0.686 49 G C 0.626 175.482 174.900 -0.074 0.000 1.256 49 G CA -0.411 44.682 45.100 -0.010 0.000 0.826 49 G HN 0.452 nan 8.290 nan 0.000 0.619 50 V N 1.010 120.862 119.914 -0.103 0.000 2.332 50 V HA -0.203 3.908 4.120 -0.015 0.000 0.248 50 V C 3.048 179.021 176.094 -0.202 0.000 1.055 50 V CA 3.021 65.156 62.300 -0.274 0.000 1.038 50 V CB -0.584 31.081 31.823 -0.263 0.000 0.651 50 V HN 0.781 nan 8.190 nan 0.000 0.450 51 R N -0.068 120.380 120.500 -0.087 0.000 2.070 51 R HA -0.168 4.163 4.340 -0.015 0.000 0.233 51 R C 2.343 178.513 176.300 -0.217 0.000 1.137 51 R CA 1.734 57.791 56.100 -0.071 0.000 0.945 51 R CB -0.477 29.814 30.300 -0.015 0.000 0.845 51 R HN 0.493 nan 8.270 nan 0.000 0.430 52 A N 1.153 123.875 122.820 -0.163 0.000 1.933 52 A HA -0.173 4.139 4.320 -0.015 0.000 0.218 52 A C 2.146 179.630 177.584 -0.166 0.000 1.175 52 A CA 1.330 53.270 52.037 -0.163 0.000 0.628 52 A CB -0.630 18.322 19.000 -0.080 0.000 0.814 52 A HN 0.461 nan 8.150 nan 0.000 0.444 53 L N -0.384 120.746 121.223 -0.156 0.000 1.989 53 L HA -0.174 4.157 4.340 -0.015 0.000 0.211 53 L C 2.398 179.124 176.870 -0.240 0.000 1.071 53 L CA 1.740 56.481 54.840 -0.164 0.000 0.749 53 L CB -0.243 41.688 42.059 -0.214 0.000 0.890 53 L HN 0.425 nan 8.230 nan 0.000 0.431 54 L N -0.694 120.397 121.223 -0.219 0.000 2.141 54 L HA -0.194 4.137 4.340 -0.015 0.000 0.209 54 L C 2.481 179.244 176.870 -0.179 0.000 1.094 54 L CA 1.255 56.046 54.840 -0.083 0.000 0.763 54 L CB -0.591 41.606 42.059 0.230 0.000 0.908 54 L HN 0.355 nan 8.230 nan 0.000 0.437 55 E N 0.330 120.213 120.200 -0.527 0.000 2.110 55 E HA -0.206 4.135 4.350 -0.015 0.000 0.193 55 E C 2.095 178.532 176.600 -0.271 0.000 0.988 55 E CA 1.106 57.139 56.400 -0.612 0.000 0.804 55 E CB 0.135 29.420 29.700 -0.693 0.000 0.745 55 E HN 0.444 nan 8.360 nan 0.000 0.458 56 K N -0.046 120.223 120.400 -0.219 0.000 2.243 56 K HA 0.001 4.313 4.320 -0.015 0.000 0.201 56 K C 2.024 178.478 176.600 -0.242 0.000 1.051 56 K CA 0.458 56.668 56.287 -0.128 0.000 0.970 56 K CB 0.324 32.861 32.500 0.063 0.000 0.755 56 K HN -0.032 nan 8.250 nan 0.000 0.465 57 V N 1.540 121.225 119.914 -0.382 0.000 2.407 57 V HA -0.140 3.972 4.120 -0.015 0.000 0.245 57 V C 1.952 177.995 176.094 -0.084 0.000 1.041 57 V CA 1.466 63.544 62.300 -0.371 0.000 1.040 57 V CB -0.165 31.411 31.823 -0.412 0.000 0.671 57 V HN 0.261 nan 8.190 nan 0.000 0.455 58 L N -1.685 119.498 121.223 -0.066 0.000 2.477 58 L HA 0.116 4.447 4.340 -0.015 0.000 0.220 58 L C 1.612 178.465 176.870 -0.028 0.000 1.106 58 L CA 0.318 55.100 54.840 -0.098 0.000 0.851 58 L CB -0.234 41.824 42.059 -0.001 0.000 0.994 58 L HN 0.276 nan 8.230 nan 0.000 0.462 59 K N 0.555 120.965 120.400 0.016 0.000 1.804 59 K HA -0.350 3.962 4.320 -0.015 0.000 0.138 59 K C 1.194 177.833 176.600 0.066 0.000 0.925 59 K CA 2.275 58.585 56.287 0.038 0.000 0.308 59 K CB -1.204 31.339 32.500 0.071 0.000 0.710 59 K HN 0.449 nan 8.250 nan 0.000 0.806 60 D N 1.022 121.464 120.400 0.070 0.000 2.350 60 D HA -0.139 4.492 4.640 -0.015 0.000 0.216 60 D C 0.813 177.144 176.300 0.051 0.000 0.968 60 D CA 1.184 55.223 54.000 0.066 0.000 0.894 60 D CB 0.029 40.868 40.800 0.064 0.000 0.909 60 D HN 0.240 nan 8.370 nan 0.000 0.520 61 K N 0.059 120.464 120.400 0.008 0.000 2.404 61 K HA 0.084 4.395 4.320 -0.015 0.000 0.194 61 K C 0.320 176.967 176.600 0.077 0.000 1.023 61 K CA -0.540 55.731 56.287 -0.027 0.000 1.094 61 K CB -0.441 31.914 32.500 -0.243 0.000 0.841 61 K HN 0.205 nan 8.250 nan 0.000 0.523 62 F N 2.509 122.438 119.950 -0.035 0.000 2.471 62 F HA 0.102 4.620 4.527 -0.014 0.000 0.353 62 F C 0.051 175.760 175.800 -0.151 0.000 1.113 62 F CA -0.088 57.906 58.000 -0.011 0.000 1.262 62 F CB 0.541 39.522 39.000 -0.032 0.000 1.146 62 F HN -0.153 nan 8.300 nan 0.000 0.578 63 R N 4.904 124.537 120.500 -1.445 0.000 2.621 63 R HA 0.173 4.504 4.340 -0.015 0.000 0.284 63 R C 0.676 176.056 176.300 -1.534 0.000 0.998 63 R CA -0.867 54.411 56.100 -1.369 0.000 0.895 63 R CB 1.865 31.322 30.300 -1.405 0.000 1.195 63 R HN 0.611 nan 8.270 nan 0.000 0.450 64 E N 2.162 121.846 120.200 -0.859 0.000 2.160 64 E HA -0.221 4.120 4.350 -0.015 0.000 0.195 64 E C 1.271 177.684 176.600 -0.313 0.000 0.991 64 E CA 1.378 57.512 56.400 -0.443 0.000 0.810 64 E CB 0.251 29.864 29.700 -0.145 0.000 0.742 64 E HN 0.644 nan 8.360 nan 0.000 0.466 65 E N 0.286 120.275 120.200 -0.352 0.000 2.472 65 E HA -0.180 4.161 4.350 -0.015 0.000 0.200 65 E C 1.214 177.819 176.600 0.008 0.000 1.046 65 E CA 0.653 56.959 56.400 -0.157 0.000 0.871 65 E CB -0.315 29.299 29.700 -0.143 0.000 0.806 65 E HN 0.325 nan 8.360 nan 0.000 0.533 66 Y N 1.149 121.352 120.300 -0.162 0.000 2.395 66 Y HA -0.023 4.518 4.550 -0.015 0.000 0.293 66 Y C 2.551 178.494 175.900 0.072 0.000 1.123 66 Y CA -0.323 57.743 58.100 -0.055 0.000 1.227 66 Y CB -0.623 37.766 38.460 -0.119 0.000 1.012 66 Y HN -0.099 nan 8.280 nan 0.000 0.552 67 V N 0.190 120.234 119.914 0.216 0.000 2.252 67 V HA -0.327 3.784 4.120 -0.015 0.000 0.249 67 V C 2.237 178.454 176.094 0.206 0.000 1.056 67 V CA 2.209 64.634 62.300 0.208 0.000 1.022 67 V CB -0.588 31.335 31.823 0.167 0.000 0.641 67 V HN 0.328 nan 8.190 nan 0.000 0.445 68 E N -0.311 119.972 120.200 0.139 0.000 2.118 68 E HA -0.203 4.138 4.350 -0.015 0.000 0.195 68 E C 2.206 178.874 176.600 0.113 0.000 0.992 68 E CA 1.667 58.132 56.400 0.108 0.000 0.804 68 E CB -0.184 29.552 29.700 0.059 0.000 0.741 68 E HN 0.492 nan 8.360 nan 0.000 0.458 69 V N 0.800 120.796 119.914 0.137 0.000 2.287 69 V HA -0.265 3.846 4.120 -0.015 0.000 0.248 69 V C 1.970 178.153 176.094 0.148 0.000 1.053 69 V CA 1.948 64.302 62.300 0.091 0.000 1.027 69 V CB -0.574 31.328 31.823 0.132 0.000 0.646 69 V HN 0.289 nan 8.190 nan 0.000 0.447 70 F N 1.030 121.053 119.950 0.122 0.000 2.075 70 F HA -0.196 4.324 4.527 -0.012 0.000 0.297 70 F C 2.698 178.609 175.800 0.185 0.000 1.113 70 F CA 1.850 59.952 58.000 0.169 0.000 1.218 70 F CB -0.173 38.918 39.000 0.152 0.000 0.984 70 F HN -0.070 nan 8.300 nan 0.000 0.472 71 R N 0.352 121.136 120.500 0.473 0.000 2.081 71 R HA -0.201 4.130 4.340 -0.015 0.000 0.235 71 R C 2.355 178.747 176.300 0.152 0.000 1.131 71 R CA 1.716 58.020 56.100 0.341 0.000 0.960 71 R CB -0.507 29.939 30.300 0.243 0.000 0.856 71 R HN 0.290 nan 8.270 nan 0.000 0.436 72 K N 0.099 120.529 120.400 0.050 0.000 2.044 72 K HA -0.218 4.093 4.320 -0.015 0.000 0.210 72 K C 1.914 178.472 176.600 -0.070 0.000 1.049 72 K CA 1.629 57.877 56.287 -0.063 0.000 0.927 72 K CB -0.061 32.324 32.500 -0.192 0.000 0.713 72 K HN 0.328 nan 8.250 nan 0.000 0.443 73 H N -1.288 117.778 119.070 -0.006 0.000 2.395 73 H HA -0.122 4.425 4.556 -0.015 0.000 0.299 73 H C 2.000 177.314 175.328 -0.023 0.000 1.070 73 H CA 1.207 57.220 56.048 -0.057 0.000 1.356 73 H CB -0.297 29.378 29.762 -0.145 0.000 1.401 73 H HN 0.289 nan 8.280 nan 0.000 0.524 74 Y N 1.554 121.799 120.300 -0.092 0.000 2.224 74 Y HA -0.142 4.399 4.550 -0.015 0.000 0.289 74 Y C 2.440 178.338 175.900 -0.002 0.000 1.146 74 Y CA 0.801 58.853 58.100 -0.080 0.000 1.182 74 Y CB -0.706 37.738 38.460 -0.027 0.000 0.983 74 Y HN 0.061 nan 8.280 nan 0.000 0.524 75 L N 0.228 121.532 121.223 0.135 0.000 2.201 75 L HA -0.179 4.153 4.340 -0.015 0.000 0.212 75 L C 2.189 179.086 176.870 0.046 0.000 1.105 75 L CA 1.571 56.430 54.840 0.031 0.000 0.775 75 L CB -0.466 41.597 42.059 0.005 0.000 0.913 75 L HN 0.300 nan 8.230 nan 0.000 0.440 76 E N -0.812 119.430 120.200 0.070 0.000 2.478 76 E HA -0.073 4.268 4.350 -0.015 0.000 0.198 76 E C 0.024 176.660 176.600 0.060 0.000 1.046 76 E CA 0.439 56.873 56.400 0.057 0.000 0.870 76 E CB -0.008 29.733 29.700 0.067 0.000 0.818 76 E HN 0.426 nan 8.360 nan 0.000 0.527 77 N N 0.970 119.727 118.700 0.095 0.000 2.666 77 N HA 0.076 4.807 4.740 -0.015 0.000 0.253 77 N C -2.272 173.336 175.510 0.163 0.000 1.621 77 N CA -0.637 52.464 53.050 0.085 0.000 0.785 77 N CB 1.545 40.061 38.487 0.050 0.000 1.332 77 N HN 0.046 nan 8.380 nan 0.000 0.514 78 P HA -0.029 nan 4.420 nan 0.000 0.218 78 P C 0.262 177.668 177.300 0.177 0.000 1.149 78 P CA 0.863 64.040 63.100 0.130 0.000 0.817 78 P CB 0.939 32.627 31.700 -0.019 0.000 0.785 79 V N 0.290 120.259 119.914 0.092 0.000 2.462 79 V HA 0.142 4.254 4.120 -0.015 0.000 0.288 79 V C 0.854 176.934 176.094 -0.022 0.000 1.020 79 V CA -0.274 62.062 62.300 0.060 0.000 0.857 79 V CB 2.117 33.962 31.823 0.037 0.000 1.013 79 V HN -0.240 nan 8.190 nan 0.000 0.431 80 V N 3.368 123.231 119.914 -0.084 0.000 3.134 80 V HA 0.064 4.175 4.120 -0.015 0.000 0.222 80 V C 1.207 177.023 176.094 -0.463 0.000 1.247 80 V CA 0.797 62.898 62.300 -0.331 0.000 1.281 80 V CB -0.113 31.409 31.823 -0.502 0.000 1.169 80 V HN 0.793 nan 8.190 nan 0.000 0.512 81 Y N 0.434 120.753 120.300 0.032 0.000 2.510 81 Y HA 0.259 4.799 4.550 -0.015 0.000 0.273 81 Y C 1.406 177.324 175.900 0.029 0.000 1.119 81 Y CA -0.133 57.983 58.100 0.026 0.000 1.286 81 Y CB -0.499 37.974 38.460 0.022 0.000 1.061 81 Y HN 0.091 nan 8.280 nan 0.000 0.542 82 T N 2.928 117.570 114.554 0.147 0.000 2.888 82 T HA 0.242 4.583 4.350 -0.015 0.000 0.301 82 T C -0.104 174.635 174.700 0.064 0.000 1.001 82 T CA 0.159 62.330 62.100 0.119 0.000 1.147 82 T CB 0.223 69.174 68.868 0.138 0.000 0.931 82 T HN 0.136 nan 8.240 nan 0.000 0.541 83 K N 3.524 123.937 120.400 0.022 0.000 2.512 83 K HA 0.467 4.778 4.320 -0.015 0.000 0.263 83 K C -2.878 173.695 176.600 -0.045 0.000 0.966 83 K CA -2.194 54.092 56.287 -0.002 0.000 0.851 83 K CB 1.807 34.302 32.500 -0.007 0.000 1.395 83 K HN 0.218 nan 8.250 nan 0.000 0.440 84 P HA -0.040 nan 4.420 nan 0.000 0.267 84 P C -0.979 176.302 177.300 -0.033 0.000 1.200 84 P CA 0.017 63.126 63.100 0.016 0.000 0.772 84 P CB 0.220 31.947 31.700 0.044 0.000 0.855 85 Y N 2.401 122.717 120.300 0.025 0.000 2.578 85 Y HA 0.097 4.638 4.550 -0.015 0.000 0.339 85 Y C -1.357 174.482 175.900 -0.101 0.000 1.231 85 Y CA -1.327 56.756 58.100 -0.029 0.000 1.461 85 Y CB -0.951 37.464 38.460 -0.075 0.000 1.323 85 Y HN 0.380 nan 8.280 nan 0.000 0.590 86 P HA -0.138 nan 4.420 nan 0.000 0.261 86 P C -0.187 177.053 177.300 -0.101 0.000 1.165 86 P CA 1.029 64.117 63.100 -0.019 0.000 0.759 86 P CB 0.247 31.940 31.700 -0.012 0.000 0.772 87 E N 0.361 120.513 120.200 -0.081 0.000 4.071 87 E HA -0.223 4.118 4.350 -0.015 0.000 0.355 87 E C 1.026 177.587 176.600 -0.065 0.000 0.653 87 E CA 0.349 56.703 56.400 -0.076 0.000 1.298 87 E CB -1.523 28.084 29.700 -0.155 0.000 1.712 87 E HN 0.364 nan 8.360 nan 0.000 0.416 88 I N 0.253 120.764 120.570 -0.097 0.000 2.142 88 I HA -0.138 4.023 4.170 -0.015 0.000 0.240 88 I C -0.484 175.536 176.117 -0.162 0.000 1.078 88 I CA 1.901 63.128 61.300 -0.121 0.000 1.343 88 I CB -1.962 36.015 38.000 -0.039 0.000 1.046 88 I HN 0.106 nan 8.210 nan 0.000 0.405 89 P HA -0.225 nan 4.420 nan 0.000 0.215 89 P C 1.904 179.102 177.300 -0.171 0.000 1.157 89 P CA 1.489 64.512 63.100 -0.128 0.000 0.868 89 P CB -0.318 31.396 31.700 0.023 0.000 0.788 90 Y N 0.493 120.699 120.300 -0.157 0.000 2.114 90 Y HA -0.253 4.288 4.550 -0.014 0.000 0.282 90 Y C 2.068 177.859 175.900 -0.182 0.000 1.165 90 Y CA 2.367 60.385 58.100 -0.137 0.000 1.148 90 Y CB -1.283 37.112 38.460 -0.108 0.000 0.972 90 Y HN -0.096 nan 8.280 nan 0.000 0.504 91 T N 1.411 115.798 114.554 -0.278 0.000 2.812 91 T HA -0.126 4.215 4.350 -0.015 0.000 0.264 91 T C 2.021 176.474 174.700 -0.412 0.000 1.042 91 T CA 1.587 63.481 62.100 -0.344 0.000 1.140 91 T CB -0.499 68.293 68.868 -0.127 0.000 0.870 91 T HN 0.316 nan 8.240 nan 0.000 0.445 92 L N 0.888 121.789 121.223 -0.536 0.000 2.012 92 L HA -0.145 4.186 4.340 -0.015 0.000 0.210 92 L C 2.805 179.253 176.870 -0.703 0.000 1.073 92 L CA 1.557 55.940 54.840 -0.761 0.000 0.748 92 L CB -0.606 40.646 42.059 -1.345 0.000 0.891 92 L HN 0.244 nan 8.230 nan 0.000 0.431 93 E N 0.764 120.555 120.200 -0.682 0.000 2.058 93 E HA -0.242 4.099 4.350 -0.015 0.000 0.194 93 E C 2.096 178.546 176.600 -0.251 0.000 0.997 93 E CA 1.773 58.007 56.400 -0.276 0.000 0.801 93 E CB -0.197 29.412 29.700 -0.152 0.000 0.746 93 E HN 0.366 nan 8.360 nan 0.000 0.450 94 A N 0.459 123.034 122.820 -0.407 0.000 1.908 94 A HA -0.136 4.175 4.320 -0.015 0.000 0.218 94 A C 2.395 179.894 177.584 -0.141 0.000 1.181 94 A CA 1.647 53.494 52.037 -0.317 0.000 0.627 94 A CB -0.764 17.950 19.000 -0.477 0.000 0.818 94 A HN 0.357 nan 8.150 nan 0.000 0.445 95 L N -1.051 120.095 121.223 -0.129 0.000 2.072 95 L HA -0.131 4.200 4.340 -0.015 0.000 0.205 95 L C 2.643 179.579 176.870 0.111 0.000 1.079 95 L CA 1.729 56.596 54.840 0.045 0.000 0.752 95 L CB -0.414 41.638 42.059 -0.012 0.000 0.906 95 L HN 0.399 nan 8.230 nan 0.000 0.436 96 K N 0.220 120.615 120.400 -0.009 0.000 2.097 96 K HA -0.162 4.149 4.320 -0.015 0.000 0.205 96 K C 2.267 178.828 176.600 -0.066 0.000 1.050 96 K CA 1.590 57.870 56.287 -0.011 0.000 0.938 96 K CB 0.010 32.524 32.500 0.024 0.000 0.718 96 K HN 0.317 nan 8.250 nan 0.000 0.442 97 S N 0.220 115.882 115.700 -0.064 0.000 2.515 97 S HA -0.091 4.370 4.470 -0.015 0.000 0.231 97 S C 1.636 176.167 174.600 -0.115 0.000 0.987 97 S CA 0.969 59.121 58.200 -0.080 0.000 0.936 97 S CB 0.072 63.237 63.200 -0.058 0.000 0.766 97 S HN 0.229 nan 8.310 nan 0.000 0.528 98 K N 0.832 121.160 120.400 -0.121 0.000 2.393 98 K HA 0.346 4.657 4.320 -0.015 0.000 0.193 98 K C 1.274 177.520 176.600 -0.591 0.000 1.026 98 K CA 0.848 57.031 56.287 -0.174 0.000 1.064 98 K CB -0.316 32.207 32.500 0.038 0.000 0.833 98 K HN 0.499 nan 8.250 nan 0.000 0.521 99 G N -0.353 108.059 108.800 -0.647 0.000 2.179 99 G HA2 -0.217 3.734 3.960 -0.015 0.000 0.220 99 G HA3 -0.217 3.734 3.960 -0.015 0.000 0.220 99 G C -0.127 174.035 174.900 -1.229 0.000 0.990 99 G CA -0.139 44.315 45.100 -1.077 0.000 0.646 99 G HN 0.171 nan 8.290 nan 0.000 0.517 100 F N 1.977 121.549 119.950 -0.630 0.000 2.607 100 F HA 0.357 4.874 4.527 -0.016 0.000 0.374 100 F C 1.367 177.123 175.800 -0.073 0.000 1.104 100 F CA 0.486 58.375 58.000 -0.187 0.000 1.296 100 F CB 0.543 39.530 39.000 -0.021 0.000 1.085 100 F HN -0.048 nan 8.300 nan 0.000 0.584 101 K N 3.767 124.306 120.400 0.232 0.000 2.270 101 K HA 0.492 4.803 4.320 -0.015 0.000 0.276 101 K C -0.734 176.027 176.600 0.268 0.000 1.023 101 K CA -0.297 56.114 56.287 0.206 0.000 0.955 101 K CB 0.667 33.284 32.500 0.195 0.000 0.975 101 K HN 0.475 nan 8.250 nan 0.000 0.471 102 L N 1.756 123.146 121.223 0.277 0.000 2.381 102 L HA 0.754 5.085 4.340 -0.015 0.000 0.268 102 L C -0.642 176.560 176.870 0.553 0.000 0.997 102 L CA -0.941 54.149 54.840 0.417 0.000 0.818 102 L CB 2.053 44.307 42.059 0.324 0.000 1.310 102 L HN 0.719 nan 8.230 nan 0.000 0.416 103 A N 2.030 125.202 122.820 0.587 0.000 2.587 103 A HA 0.824 5.135 4.320 -0.015 0.000 0.293 103 A C -1.446 176.254 177.584 0.192 0.000 1.087 103 A CA -0.499 51.767 52.037 0.382 0.000 0.692 103 A CB 2.073 21.210 19.000 0.229 0.000 1.291 103 A HN 0.320 nan 8.150 nan 0.000 0.407 104 V N 1.064 120.913 119.914 -0.109 0.000 2.459 104 V HA 0.607 4.718 4.120 -0.015 0.000 0.295 104 V C -0.639 175.438 176.094 -0.028 0.000 1.029 104 V CA -0.425 61.777 62.300 -0.163 0.000 0.874 104 V CB 1.460 33.018 31.823 -0.441 0.000 0.985 104 V HN 0.704 nan 8.190 nan 0.000 0.438 105 V N 4.297 124.229 119.914 0.030 0.000 2.482 105 V HA 0.798 4.909 4.120 -0.015 0.000 0.295 105 V C -0.175 175.947 176.094 0.046 0.000 1.026 105 V CA -0.169 62.161 62.300 0.050 0.000 0.856 105 V CB 1.649 33.519 31.823 0.079 0.000 1.001 105 V HN 1.044 nan 8.190 nan 0.000 0.424 106 S N 2.987 118.708 115.700 0.036 0.000 2.688 106 S HA 0.462 4.924 4.470 -0.015 0.000 0.275 106 S C 0.028 174.651 174.600 0.037 0.000 1.175 106 S CA -0.784 57.441 58.200 0.042 0.000 0.818 106 S CB 1.863 65.091 63.200 0.047 0.000 1.157 106 S HN 0.372 nan 8.310 nan 0.000 0.482 107 N N 0.583 119.309 118.700 0.044 0.000 2.494 107 N HA 0.085 4.816 4.740 -0.015 0.000 0.182 107 N C 0.185 175.720 175.510 0.040 0.000 1.076 107 N CA 0.322 53.395 53.050 0.039 0.000 0.908 107 N CB -0.268 38.243 38.487 0.040 0.000 0.967 107 N HN 0.589 nan 8.380 nan 0.000 0.449 108 K N 1.091 121.519 120.400 0.047 0.000 2.295 108 K HA 0.029 4.341 4.320 -0.015 0.000 0.270 108 K C -0.081 176.526 176.600 0.013 0.000 1.011 108 K CA -0.632 55.685 56.287 0.050 0.000 0.953 108 K CB 0.600 33.134 32.500 0.057 0.000 0.956 108 K HN -0.158 nan 8.250 nan 0.000 0.477 109 L N 3.798 125.027 121.223 0.009 0.000 2.615 109 L HA -0.101 4.231 4.340 -0.015 0.000 0.284 109 L C 1.554 178.399 176.870 -0.042 0.000 1.237 109 L CA 0.967 55.799 54.840 -0.014 0.000 0.905 109 L CB 0.343 42.398 42.059 -0.006 0.000 1.149 109 L HN 0.876 nan 8.230 nan 0.000 0.499 110 E N 2.585 122.753 120.200 -0.054 0.000 2.058 110 E HA -0.279 4.062 4.350 -0.015 0.000 0.194 110 E C 1.527 178.090 176.600 -0.061 0.000 0.997 110 E CA 1.805 58.164 56.400 -0.068 0.000 0.801 110 E CB 0.119 29.764 29.700 -0.092 0.000 0.746 110 E HN 0.853 nan 8.360 nan 0.000 0.450 111 E N -0.081 120.086 120.200 -0.056 0.000 2.058 111 E HA -0.225 4.117 4.350 -0.015 0.000 0.194 111 E C 2.211 178.771 176.600 -0.066 0.000 0.997 111 E CA 1.133 57.502 56.400 -0.052 0.000 0.801 111 E CB -0.086 29.588 29.700 -0.043 0.000 0.746 111 E HN 0.231 nan 8.360 nan 0.000 0.450 112 L N 0.541 121.709 121.223 -0.091 0.000 2.056 112 L HA -0.114 4.217 4.340 -0.015 0.000 0.207 112 L C 2.264 179.060 176.870 -0.122 0.000 1.078 112 L CA 1.743 56.494 54.840 -0.149 0.000 0.749 112 L CB -0.582 41.334 42.059 -0.239 0.000 0.901 112 L HN 0.015 nan 8.230 nan 0.000 0.433 113 S N -0.296 115.351 115.700 -0.088 0.000 2.374 113 S HA -0.232 4.229 4.470 -0.015 0.000 0.227 113 S C 1.889 176.460 174.600 -0.048 0.000 1.037 113 S CA 1.708 59.871 58.200 -0.061 0.000 1.024 113 S CB -0.295 62.870 63.200 -0.057 0.000 0.861 113 S HN 0.479 nan 8.310 nan 0.000 0.456 114 K N 0.931 121.304 120.400 -0.045 0.000 2.103 114 K HA -0.031 4.280 4.320 -0.015 0.000 0.204 114 K C 2.211 178.802 176.600 -0.016 0.000 1.052 114 K CA 1.032 57.305 56.287 -0.024 0.000 0.945 114 K CB -0.092 32.395 32.500 -0.022 0.000 0.722 114 K HN 0.213 nan 8.250 nan 0.000 0.443 115 K N 1.594 121.975 120.400 -0.032 0.000 2.057 115 K HA -0.058 4.253 4.320 -0.015 0.000 0.206 115 K C 1.893 178.483 176.600 -0.015 0.000 1.050 115 K CA 0.984 57.254 56.287 -0.027 0.000 0.935 115 K CB -0.030 32.443 32.500 -0.045 0.000 0.715 115 K HN 0.001 nan 8.250 nan 0.000 0.439 116 I N 0.810 121.366 120.570 -0.023 0.000 2.179 116 I HA -0.279 3.882 4.170 -0.015 0.000 0.242 116 I C 2.067 178.203 176.117 0.032 0.000 1.088 116 I CA 1.183 62.485 61.300 0.004 0.000 1.357 116 I CB -0.159 37.842 38.000 0.001 0.000 1.051 116 I HN 0.179 nan 8.210 nan 0.000 0.409 117 L N 0.003 121.248 121.223 0.036 0.000 2.141 117 L HA -0.207 4.124 4.340 -0.015 0.000 0.209 117 L C 2.108 179.020 176.870 0.070 0.000 1.094 117 L CA 1.006 55.892 54.840 0.076 0.000 0.763 117 L CB -0.680 41.434 42.059 0.092 0.000 0.908 117 L HN 0.232 nan 8.230 nan 0.000 0.437 118 D N 0.560 120.985 120.400 0.042 0.000 2.092 118 D HA -0.188 4.443 4.640 -0.015 0.000 0.193 118 D C 2.268 178.581 176.300 0.023 0.000 0.994 118 D CA 1.425 55.441 54.000 0.027 0.000 0.828 118 D CB -0.179 40.628 40.800 0.012 0.000 0.963 118 D HN 0.248 nan 8.370 nan 0.000 0.450 119 I N 0.459 121.041 120.570 0.020 0.000 2.208 119 I HA -0.239 3.922 4.170 -0.015 0.000 0.245 119 I C 2.016 178.148 176.117 0.026 0.000 1.097 119 I CA 0.818 62.128 61.300 0.017 0.000 1.363 119 I CB -0.093 37.916 38.000 0.014 0.000 1.051 119 I HN -0.013 nan 8.210 nan 0.000 0.413 120 L N 0.166 121.414 121.223 0.042 0.000 2.599 120 L HA 0.000 4.331 4.340 -0.015 0.000 0.230 120 L C 0.939 177.845 176.870 0.060 0.000 1.141 120 L CA 0.255 55.127 54.840 0.053 0.000 0.877 120 L CB -0.715 41.388 42.059 0.072 0.000 1.009 120 L HN 0.426 nan 8.230 nan 0.000 0.447 121 N N 0.494 119.222 118.700 0.045 0.000 2.721 121 N HA -0.219 4.513 4.740 -0.015 0.000 0.249 121 N C 0.627 176.165 175.510 0.046 0.000 1.072 121 N CA 0.180 53.245 53.050 0.027 0.000 0.710 121 N CB -0.599 37.892 38.487 0.006 0.000 0.993 121 N HN 0.412 nan 8.380 nan 0.000 0.547 122 L N -0.826 120.471 121.223 0.124 0.000 2.616 122 L HA 0.117 4.448 4.340 -0.015 0.000 0.229 122 L C 2.039 179.067 176.870 0.263 0.000 1.110 122 L CA -0.014 54.975 54.840 0.247 0.000 0.884 122 L CB 0.181 42.462 42.059 0.370 0.000 1.115 122 L HN 0.076 nan 8.230 nan 0.000 0.481 123 S N 0.933 116.740 115.700 0.178 0.000 2.387 123 S HA -0.173 4.288 4.470 -0.015 0.000 0.230 123 S C 2.142 176.822 174.600 0.135 0.000 1.035 123 S CA 1.558 59.884 58.200 0.210 0.000 1.014 123 S CB -0.491 62.766 63.200 0.095 0.000 0.836 123 S HN 0.626 nan 8.310 nan 0.000 0.466 124 G N -0.242 108.520 108.800 -0.062 0.000 2.485 124 G HA2 -0.232 3.720 3.960 -0.015 0.000 0.221 124 G HA3 -0.232 3.720 3.960 -0.015 0.000 0.221 124 G C 0.942 175.690 174.900 -0.253 0.000 1.115 124 G CA 0.748 45.731 45.100 -0.195 0.000 0.751 124 G HN 0.549 nan 8.290 nan 0.000 0.567 125 Y N -0.758 119.413 120.300 -0.215 0.000 2.561 125 Y HA 0.317 4.858 4.550 -0.015 0.000 0.291 125 Y C 0.319 175.925 175.900 -0.491 0.000 1.141 125 Y CA -0.464 57.359 58.100 -0.463 0.000 1.303 125 Y CB 0.020 37.997 38.460 -0.805 0.000 1.015 125 Y HN 0.032 nan 8.280 nan 0.000 0.547 126 F N -0.230 119.809 119.950 0.149 0.000 2.436 126 F HA 0.270 4.788 4.527 -0.014 0.000 0.340 126 F C 0.729 176.586 175.800 0.095 0.000 1.113 126 F CA -1.505 56.574 58.000 0.133 0.000 1.022 126 F CB 1.268 40.343 39.000 0.125 0.000 1.128 126 F HN -0.147 nan 8.300 nan 0.000 0.466 127 D N 1.437 122.016 120.400 0.299 0.000 2.277 127 D HA 0.081 4.712 4.640 -0.015 0.000 0.208 127 D C -0.363 176.047 176.300 0.183 0.000 0.962 127 D CA 1.154 55.272 54.000 0.196 0.000 0.865 127 D CB 0.313 41.216 40.800 0.172 0.000 0.939 127 D HN 0.156 nan 8.370 nan 0.000 0.510 128 L N 0.049 121.400 121.223 0.213 0.000 2.611 128 L HA 0.384 4.715 4.340 -0.015 0.000 0.260 128 L C -2.055 174.872 176.870 0.094 0.000 0.924 128 L CA -0.527 54.398 54.840 0.141 0.000 0.901 128 L CB 1.699 43.843 42.059 0.141 0.000 1.369 128 L HN -0.185 nan 8.230 nan 0.000 0.415 129 I N 5.141 125.732 120.570 0.034 0.000 2.389 129 I HA 0.612 4.774 4.170 -0.015 0.000 0.288 129 I C -0.845 175.244 176.117 -0.046 0.000 0.999 129 I CA -0.821 60.453 61.300 -0.042 0.000 1.129 129 I CB 1.872 39.834 38.000 -0.063 0.000 1.288 129 I HN 0.242 nan 8.210 nan 0.000 0.444 130 V N 5.315 125.201 119.914 -0.046 0.000 2.487 130 V HA 0.760 4.871 4.120 -0.015 0.000 0.298 130 V C 0.420 176.480 176.094 -0.058 0.000 1.028 130 V CA -0.366 61.896 62.300 -0.064 0.000 0.860 130 V CB 1.663 33.511 31.823 0.040 0.000 0.991 130 V HN 0.882 nan 8.190 nan 0.000 0.427 131 G N 2.194 110.937 108.800 -0.095 0.000 2.735 131 G HA2 0.548 4.499 3.960 -0.015 0.000 0.301 131 G HA3 0.548 4.499 3.960 -0.015 0.000 0.301 131 G C 0.964 175.838 174.900 -0.043 0.000 1.279 131 G CA 0.035 45.102 45.100 -0.054 0.000 1.019 131 G HN 0.891 nan 8.290 nan 0.000 0.497 132 G N 0.171 108.964 108.800 -0.011 0.000 2.469 132 G HA2 -0.232 3.719 3.960 -0.015 0.000 0.219 132 G HA3 -0.232 3.719 3.960 -0.015 0.000 0.219 132 G C 1.217 176.114 174.900 -0.005 0.000 1.150 132 G CA 1.764 46.868 45.100 0.008 0.000 0.763 132 G HN 0.690 nan 8.290 nan 0.000 0.561 133 D N -0.173 120.208 120.400 -0.031 0.000 2.355 133 D HA -0.015 4.616 4.640 -0.015 0.000 0.218 133 D C 1.969 178.207 176.300 -0.102 0.000 1.004 133 D CA 1.052 55.027 54.000 -0.041 0.000 0.880 133 D CB -0.843 39.938 40.800 -0.033 0.000 0.911 133 D HN 0.225 nan 8.370 nan 0.000 0.528 134 T N 0.009 114.438 114.554 -0.209 0.000 2.720 134 T HA -0.109 4.232 4.350 -0.015 0.000 0.268 134 T C 0.787 175.170 174.700 -0.529 0.000 1.037 134 T CA 1.070 62.896 62.100 -0.456 0.000 1.144 134 T CB -0.227 68.208 68.868 -0.723 0.000 0.864 134 T HN 0.184 nan 8.240 nan 0.000 0.444 135 F N 0.445 120.402 119.950 0.012 0.000 2.706 135 F HA 0.517 5.042 4.527 -0.003 0.000 0.313 135 F C 1.206 177.012 175.800 0.011 0.000 1.096 135 F CA -0.494 57.513 58.000 0.012 0.000 1.219 135 F CB 0.505 39.513 39.000 0.012 0.000 1.051 135 F HN 0.241 nan 8.300 nan 0.000 0.568 136 G N 0.873 109.741 108.800 0.114 0.000 3.187 136 G HA2 -0.120 3.831 3.960 -0.015 0.000 0.682 136 G HA3 -0.120 3.831 3.960 -0.015 0.000 0.682 136 G C 0.233 175.173 174.900 0.067 0.000 1.266 136 G CA -0.831 44.314 45.100 0.075 0.000 0.902 136 G HN 0.183 nan 8.290 nan 0.000 0.589 137 E N 0.482 120.707 120.200 0.042 0.000 2.418 137 E HA -0.097 4.244 4.350 -0.015 0.000 0.197 137 E C 2.038 178.661 176.600 0.037 0.000 1.026 137 E CA 1.286 57.708 56.400 0.037 0.000 0.862 137 E CB 0.064 29.781 29.700 0.029 0.000 0.799 137 E HN 0.729 nan 8.360 nan 0.000 0.518 138 K N 0.408 120.831 120.400 0.038 0.000 2.374 138 K HA 0.151 4.462 4.320 -0.015 0.000 0.196 138 K C 0.539 177.158 176.600 0.032 0.000 1.023 138 K CA -0.124 56.182 56.287 0.031 0.000 1.103 138 K CB 0.414 32.931 32.500 0.027 0.000 0.848 138 K HN -0.217 nan 8.250 nan 0.000 0.528 139 K N 2.954 123.380 120.400 0.044 0.000 2.326 139 K HA 0.185 4.497 4.320 -0.015 0.000 0.275 139 K C -2.201 174.418 176.600 0.031 0.000 1.018 139 K CA -1.547 54.765 56.287 0.041 0.000 0.962 139 K CB 0.311 32.849 32.500 0.063 0.000 0.953 139 K HN 0.056 nan 8.250 nan 0.000 0.475 140 P HA 0.070 nan 4.420 nan 0.000 0.277 140 P C -0.247 177.060 177.300 0.012 0.000 1.240 140 P CA -0.478 62.630 63.100 0.012 0.000 0.798 140 P CB 0.799 32.502 31.700 0.006 0.000 0.979 141 S N 1.787 117.493 115.700 0.009 0.000 2.562 141 S HA 0.219 4.680 4.470 -0.015 0.000 0.281 141 S C -1.723 172.877 174.600 -0.001 0.000 1.333 141 S CA -0.903 57.301 58.200 0.007 0.000 1.052 141 S CB -0.542 62.660 63.200 0.004 0.000 0.884 141 S HN 0.355 nan 8.310 nan 0.000 0.506 142 P HA 0.231 nan 4.420 nan 0.000 0.239 142 P C 0.859 178.154 177.300 -0.008 0.000 1.880 142 P CA -0.370 62.730 63.100 -0.001 0.000 1.088 142 P CB -0.186 31.511 31.700 -0.006 0.000 1.721 143 T N -1.306 113.243 114.554 -0.008 0.000 2.720 143 T HA -0.098 4.243 4.350 -0.015 0.000 0.268 143 T C -0.873 173.789 174.700 -0.064 0.000 1.037 143 T CA 1.425 63.501 62.100 -0.040 0.000 1.144 143 T CB -2.203 66.645 68.868 -0.033 0.000 0.864 143 T HN 0.139 nan 8.240 nan 0.000 0.444 144 P HA 0.038 nan 4.420 nan 0.000 0.216 144 P C 1.840 179.184 177.300 0.073 0.000 1.153 144 P CA 0.420 63.605 63.100 0.142 0.000 0.848 144 P CB -0.299 31.518 31.700 0.195 0.000 0.787 145 V N -0.200 119.737 119.914 0.039 0.000 2.287 145 V HA -0.244 3.867 4.120 -0.015 0.000 0.248 145 V C 2.501 178.588 176.094 -0.013 0.000 1.053 145 V CA 1.748 64.062 62.300 0.024 0.000 1.027 145 V CB -1.402 30.428 31.823 0.013 0.000 0.646 145 V HN 0.046 nan 8.190 nan 0.000 0.447 146 L N -0.590 120.604 121.223 -0.048 0.000 2.017 146 L HA -0.216 4.116 4.340 -0.015 0.000 0.208 146 L C 2.582 179.378 176.870 -0.124 0.000 1.073 146 L CA 1.831 56.629 54.840 -0.071 0.000 0.745 146 L CB -0.618 41.396 42.059 -0.075 0.000 0.894 146 L HN 0.269 nan 8.230 nan 0.000 0.432 147 K N -0.730 119.520 120.400 -0.250 0.000 2.155 147 K HA -0.082 4.229 4.320 -0.015 0.000 0.203 147 K C 2.087 178.529 176.600 -0.262 0.000 1.052 147 K CA 1.513 57.537 56.287 -0.439 0.000 0.948 147 K CB -0.165 31.661 32.500 -1.124 0.000 0.728 147 K HN 0.233 nan 8.250 nan 0.000 0.448 148 T N 1.729 116.229 114.554 -0.090 0.000 2.708 148 T HA -0.102 4.239 4.350 -0.015 0.000 0.266 148 T C 1.784 176.518 174.700 0.057 0.000 1.037 148 T CA 1.061 63.218 62.100 0.094 0.000 1.146 148 T CB -0.173 68.785 68.868 0.150 0.000 0.865 148 T HN 0.087 nan 8.240 nan 0.000 0.435 149 L N 0.638 121.874 121.223 0.023 0.000 2.046 149 L HA -0.103 4.228 4.340 -0.015 0.000 0.208 149 L C 2.731 179.612 176.870 0.018 0.000 1.077 149 L CA 1.431 56.289 54.840 0.030 0.000 0.747 149 L CB -0.593 41.478 42.059 0.019 0.000 0.896 149 L HN 0.322 nan 8.230 nan 0.000 0.432 150 E N 0.343 120.533 120.200 -0.016 0.000 2.085 150 E HA -0.253 4.088 4.350 -0.015 0.000 0.194 150 E C 2.226 178.831 176.600 0.008 0.000 0.994 150 E CA 1.414 57.804 56.400 -0.017 0.000 0.801 150 E CB -0.213 29.454 29.700 -0.055 0.000 0.743 150 E HN 0.475 nan 8.360 nan 0.000 0.453 151 I N 0.913 121.495 120.570 0.021 0.000 2.226 151 I HA -0.276 3.886 4.170 -0.015 0.000 0.245 151 I C 2.174 178.332 176.117 0.067 0.000 1.100 151 I CA 1.079 62.415 61.300 0.059 0.000 1.374 151 I CB -0.160 37.904 38.000 0.107 0.000 1.057 151 I HN 0.111 nan 8.210 nan 0.000 0.413 152 L N 0.456 121.723 121.223 0.074 0.000 2.465 152 L HA 0.042 4.373 4.340 -0.015 0.000 0.224 152 L C 1.473 178.384 176.870 0.068 0.000 1.145 152 L CA 0.656 55.546 54.840 0.083 0.000 0.834 152 L CB -0.733 41.387 42.059 0.102 0.000 0.944 152 L HN 0.551 nan 8.230 nan 0.000 0.451 153 G N 0.356 109.186 108.800 0.050 0.000 2.182 153 G HA2 -0.200 3.751 3.960 -0.015 0.000 0.248 153 G HA3 -0.200 3.751 3.960 -0.015 0.000 0.248 153 G C -0.078 174.846 174.900 0.040 0.000 1.042 153 G CA -0.108 45.016 45.100 0.040 0.000 0.775 153 G HN 0.344 nan 8.290 nan 0.000 0.501 154 E N 0.109 120.335 120.200 0.043 0.000 2.312 154 E HA 0.402 4.743 4.350 -0.015 0.000 0.267 154 E C 0.038 176.657 176.600 0.032 0.000 0.894 154 E CA -0.734 55.694 56.400 0.046 0.000 0.773 154 E CB 1.388 31.132 29.700 0.073 0.000 1.241 154 E HN 0.566 nan 8.360 nan 0.000 0.432 155 E N 1.779 121.995 120.200 0.026 0.000 2.313 155 E HA 0.158 4.499 4.350 -0.015 0.000 0.272 155 E C -1.721 174.893 176.600 0.022 0.000 1.038 155 E CA -1.753 54.657 56.400 0.017 0.000 0.863 155 E CB 0.726 30.432 29.700 0.010 0.000 1.060 155 E HN 0.078 nan 8.360 nan 0.000 0.402 156 P HA -0.268 nan 4.420 nan 0.000 0.216 156 P C 1.194 178.504 177.300 0.017 0.000 1.153 156 P CA 1.546 64.654 63.100 0.013 0.000 0.858 156 P CB 0.071 31.773 31.700 0.002 0.000 0.789 157 E N -0.352 119.857 120.200 0.014 0.000 2.409 157 E HA -0.136 4.205 4.350 -0.015 0.000 0.198 157 E C 0.896 177.514 176.600 0.031 0.000 1.024 157 E CA 0.807 57.216 56.400 0.016 0.000 0.861 157 E CB -0.435 29.269 29.700 0.007 0.000 0.788 157 E HN 0.122 nan 8.360 nan 0.000 0.521 158 K N 0.723 121.146 120.400 0.038 0.000 2.397 158 K HA 0.347 4.658 4.320 -0.015 0.000 0.202 158 K C -0.092 176.563 176.600 0.092 0.000 1.022 158 K CA 0.117 56.440 56.287 0.061 0.000 1.141 158 K CB 1.272 33.801 32.500 0.047 0.000 0.857 158 K HN 0.171 nan 8.250 nan 0.000 0.514 159 A N 1.093 123.954 122.820 0.069 0.000 2.340 159 A HA 0.634 4.945 4.320 -0.015 0.000 0.331 159 A C -1.124 176.484 177.584 0.040 0.000 1.140 159 A CA -0.691 51.384 52.037 0.065 0.000 0.801 159 A CB 1.040 20.067 19.000 0.046 0.000 1.234 159 A HN 0.185 nan 8.150 nan 0.000 0.469 160 L N 2.743 123.970 121.223 0.007 0.000 2.313 160 L HA 0.586 4.917 4.340 -0.015 0.000 0.283 160 L C -0.817 175.990 176.870 -0.106 0.000 1.013 160 L CA -0.286 54.534 54.840 -0.033 0.000 0.816 160 L CB 0.970 42.992 42.059 -0.061 0.000 1.236 160 L HN 0.614 nan 8.230 nan 0.000 0.419 161 I N 5.890 126.413 120.570 -0.079 0.000 2.315 161 I HA 0.340 4.502 4.170 -0.015 0.000 0.291 161 I C -0.743 175.298 176.117 -0.127 0.000 1.006 161 I CA -0.707 60.530 61.300 -0.105 0.000 1.265 161 I CB 1.628 39.598 38.000 -0.051 0.000 1.387 161 I HN 0.284 nan 8.210 nan 0.000 0.475 162 V N 5.829 125.620 119.914 -0.205 0.000 2.417 162 V HA 0.839 4.950 4.120 -0.015 0.000 0.291 162 V C 0.351 176.408 176.094 -0.062 0.000 1.024 162 V CA -0.351 61.860 62.300 -0.147 0.000 0.861 162 V CB 1.347 33.037 31.823 -0.221 0.000 0.985 162 V HN 0.961 nan 8.190 nan 0.000 0.436 163 G N 2.654 111.400 108.800 -0.090 0.000 2.646 163 G HA2 0.479 4.430 3.960 -0.015 0.000 0.291 163 G HA3 0.479 4.430 3.960 -0.015 0.000 0.291 163 G C -0.227 174.554 174.900 -0.198 0.000 1.445 163 G CA -0.018 45.022 45.100 -0.100 0.000 0.814 163 G HN 0.578 nan 8.290 nan 0.000 0.495 164 D N -1.102 119.162 120.400 -0.227 0.000 2.354 164 D HA 0.021 4.652 4.640 -0.015 0.000 0.209 164 D C 1.224 177.434 176.300 -0.149 0.000 1.015 164 D CA 0.842 54.678 54.000 -0.274 0.000 0.867 164 D CB 0.114 40.698 40.800 -0.360 0.000 0.933 164 D HN 0.554 nan 8.370 nan 0.000 0.520 165 T N -2.032 112.468 114.554 -0.090 0.000 2.929 165 T HA 0.225 4.566 4.350 -0.015 0.000 0.284 165 T C 0.629 175.299 174.700 -0.051 0.000 1.014 165 T CA -0.644 61.424 62.100 -0.054 0.000 1.051 165 T CB 2.057 70.912 68.868 -0.022 0.000 1.028 165 T HN -0.349 nan 8.240 nan 0.000 0.485 166 D N 1.605 121.979 120.400 -0.042 0.000 2.182 166 D HA -0.052 4.579 4.640 -0.015 0.000 0.201 166 D C 2.232 178.515 176.300 -0.030 0.000 0.986 166 D CA 1.569 55.547 54.000 -0.038 0.000 0.847 166 D CB -0.505 40.275 40.800 -0.033 0.000 0.942 166 D HN 0.781 nan 8.370 nan 0.000 0.467 167 A N 1.092 123.898 122.820 -0.023 0.000 1.930 167 A HA -0.178 4.133 4.320 -0.015 0.000 0.217 167 A C 1.791 179.367 177.584 -0.015 0.000 1.175 167 A CA 1.513 53.540 52.037 -0.016 0.000 0.627 167 A CB -0.264 18.730 19.000 -0.009 0.000 0.815 167 A HN 0.036 nan 8.150 nan 0.000 0.443 168 D N 0.424 120.813 120.400 -0.018 0.000 2.104 168 D HA -0.155 4.476 4.640 -0.015 0.000 0.194 168 D C 1.897 178.182 176.300 -0.026 0.000 0.994 168 D CA 1.243 55.232 54.000 -0.019 0.000 0.830 168 D CB -0.347 40.436 40.800 -0.028 0.000 0.959 168 D HN 0.362 nan 8.370 nan 0.000 0.452 169 I N 1.111 121.660 120.570 -0.035 0.000 2.179 169 I HA -0.181 3.980 4.170 -0.015 0.000 0.242 169 I C 2.386 178.486 176.117 -0.029 0.000 1.088 169 I CA 0.935 62.213 61.300 -0.036 0.000 1.357 169 I CB -1.146 36.829 38.000 -0.042 0.000 1.051 169 I HN 0.130 nan 8.210 nan 0.000 0.409 170 E N 1.074 121.259 120.200 -0.026 0.000 2.153 170 E HA -0.199 4.143 4.350 -0.015 0.000 0.194 170 E C 2.236 178.826 176.600 -0.017 0.000 0.988 170 E CA 1.339 57.725 56.400 -0.022 0.000 0.811 170 E CB 0.149 29.838 29.700 -0.019 0.000 0.746 170 E HN 0.454 nan 8.360 nan 0.000 0.466 171 A N 0.635 123.447 122.820 -0.014 0.000 1.897 171 A HA 0.006 4.317 4.320 -0.015 0.000 0.215 171 A C 2.397 179.974 177.584 -0.011 0.000 1.181 171 A CA 1.308 53.340 52.037 -0.009 0.000 0.620 171 A CB -1.024 17.976 19.000 -0.001 0.000 0.821 171 A HN 0.430 nan 8.150 nan 0.000 0.443 172 G N 0.276 109.067 108.800 -0.015 0.000 2.476 172 G HA2 -0.304 3.647 3.960 -0.015 0.000 0.218 172 G HA3 -0.304 3.647 3.960 -0.015 0.000 0.218 172 G C 1.661 176.550 174.900 -0.019 0.000 1.164 172 G CA 1.267 46.356 45.100 -0.017 0.000 0.768 172 G HN 0.584 nan 8.290 nan 0.000 0.560 173 K N -0.003 120.384 120.400 -0.023 0.000 2.097 173 K HA -0.025 4.286 4.320 -0.015 0.000 0.206 173 K C 2.733 179.321 176.600 -0.020 0.000 1.049 173 K CA 0.875 57.148 56.287 -0.024 0.000 0.933 173 K CB -0.160 32.323 32.500 -0.028 0.000 0.717 173 K HN 0.193 nan 8.250 nan 0.000 0.442 174 R N 0.392 120.882 120.500 -0.017 0.000 2.075 174 R HA -0.053 4.278 4.340 -0.015 0.000 0.232 174 R C 2.235 178.526 176.300 -0.014 0.000 1.126 174 R CA 1.253 57.344 56.100 -0.015 0.000 0.963 174 R CB -0.245 30.047 30.300 -0.013 0.000 0.858 174 R HN 0.162 nan 8.270 nan 0.000 0.435 175 A N 0.033 122.845 122.820 -0.013 0.000 2.167 175 A HA 0.143 4.454 4.320 -0.015 0.000 0.214 175 A C 1.388 178.965 177.584 -0.012 0.000 1.151 175 A CA 0.887 52.916 52.037 -0.013 0.000 0.735 175 A CB -0.149 18.845 19.000 -0.010 0.000 0.802 175 A HN 0.474 nan 8.150 nan 0.000 0.467 176 G N -0.245 108.547 108.800 -0.013 0.000 2.160 176 G HA2 -0.220 3.731 3.960 -0.015 0.000 0.244 176 G HA3 -0.220 3.731 3.960 -0.015 0.000 0.244 176 G C 0.432 175.326 174.900 -0.009 0.000 1.022 176 G CA 0.994 46.087 45.100 -0.013 0.000 0.741 176 G HN 1.456 nan 8.290 nan 0.000 0.508 177 T N -2.412 112.137 114.554 -0.008 0.000 2.862 177 T HA 0.712 5.054 4.350 -0.015 0.000 0.276 177 T C 0.492 175.189 174.700 -0.006 0.000 0.974 177 T CA -0.623 61.477 62.100 -0.001 0.000 0.966 177 T CB 1.764 70.633 68.868 0.001 0.000 1.072 177 T HN 0.136 nan 8.240 nan 0.000 0.538 178 K N 1.615 122.020 120.400 0.009 0.000 2.168 178 K HA 0.453 4.764 4.320 -0.015 0.000 0.258 178 K C 0.479 177.084 176.600 0.008 0.000 1.010 178 K CA -0.288 56.004 56.287 0.008 0.000 0.929 178 K CB 0.779 33.322 32.500 0.070 0.000 0.998 178 K HN 0.990 nan 8.250 nan 0.000 0.479 179 T N -2.608 111.944 114.554 -0.003 0.000 2.900 179 T HA 0.788 5.130 4.350 -0.015 0.000 0.295 179 T C -0.945 173.786 174.700 0.052 0.000 1.044 179 T CA -1.079 61.021 62.100 -0.000 0.000 0.995 179 T CB 1.981 70.830 68.868 -0.031 0.000 1.072 179 T HN 0.468 nan 8.240 nan 0.000 0.473 180 A N 2.745 125.593 122.820 0.047 0.000 2.398 180 A HA 0.720 5.031 4.320 -0.015 0.000 0.301 180 A C -0.654 176.921 177.584 -0.014 0.000 1.041 180 A CA -0.879 51.208 52.037 0.083 0.000 0.711 180 A CB 1.130 20.209 19.000 0.132 0.000 1.240 180 A HN 0.955 nan 8.150 nan 0.000 0.420 181 L N 2.143 123.349 121.223 -0.028 0.000 2.319 181 L HA 0.481 4.813 4.340 -0.015 0.000 0.280 181 L C 0.751 177.497 176.870 -0.207 0.000 1.099 181 L CA -0.293 54.477 54.840 -0.116 0.000 0.828 181 L CB 1.521 43.524 42.059 -0.093 0.000 1.150 181 L HN 0.837 nan 8.230 nan 0.000 0.442 182 A N 5.670 128.222 122.820 -0.446 0.000 2.478 182 A HA 0.383 4.694 4.320 -0.015 0.000 0.327 182 A C 0.755 177.793 177.584 -0.910 0.000 1.431 182 A CA -0.463 50.957 52.037 -1.029 0.000 1.014 182 A CB 0.061 18.157 19.000 -1.507 0.000 1.143 182 A HN 0.877 nan 8.150 nan 0.000 0.532 183 L N 1.195 122.136 121.223 -0.470 0.000 2.552 183 L HA -0.061 4.270 4.340 -0.015 0.000 0.227 183 L C 1.742 178.500 176.870 -0.185 0.000 1.146 183 L CA 0.547 55.243 54.840 -0.240 0.000 0.858 183 L CB -0.272 41.755 42.059 -0.053 0.000 0.969 183 L HN 1.067 nan 8.230 nan 0.000 0.451 184 W N -0.167 121.011 121.300 -0.204 0.000 3.180 184 W HA 0.390 5.043 4.660 -0.012 0.000 0.254 184 W C 1.021 177.275 176.519 -0.442 0.000 1.318 184 W CA -0.170 57.003 57.345 -0.287 0.000 1.608 184 W CB -1.000 28.247 29.460 -0.355 0.000 1.124 184 W HN -0.124 nan 8.180 nan 0.000 0.694 185 G N 0.302 108.684 108.800 -0.698 0.000 2.582 185 G HA2 0.137 4.088 3.960 -0.015 0.000 0.232 185 G HA3 0.137 4.088 3.960 -0.015 0.000 0.232 185 G C -0.178 174.524 174.900 -0.331 0.000 1.458 185 G CA -0.542 44.160 45.100 -0.662 0.000 1.062 185 G HN 0.343 nan 8.290 nan 0.000 0.566 186 Y N -1.278 119.007 120.300 -0.024 0.000 2.503 186 Y HA 0.214 4.754 4.550 -0.016 0.000 0.278 186 Y C 1.241 177.124 175.900 -0.029 0.000 1.111 186 Y CA -0.478 57.631 58.100 0.016 0.000 1.270 186 Y CB 0.556 39.039 38.460 0.039 0.000 1.063 186 Y HN -0.095 nan 8.280 nan 0.000 0.548 187 V N 1.969 121.913 119.914 0.050 0.000 2.508 187 V HA -0.023 4.089 4.120 -0.015 0.000 0.281 187 V C 0.706 176.790 176.094 -0.016 0.000 1.041 187 V CA 0.191 62.493 62.300 0.004 0.000 1.016 187 V CB 1.388 33.188 31.823 -0.037 0.000 0.984 187 V HN 0.298 nan 8.190 nan 0.000 0.478 188 K N 3.770 124.166 120.400 -0.007 0.000 2.242 188 K HA 0.328 4.639 4.320 -0.015 0.000 0.200 188 K C -0.116 176.473 176.600 -0.020 0.000 1.050 188 K CA 0.586 56.867 56.287 -0.009 0.000 0.981 188 K CB 0.297 32.794 32.500 -0.005 0.000 0.795 188 K HN 0.475 nan 8.250 nan 0.000 0.477 189 L N 0.828 122.036 121.223 -0.026 0.000 2.388 189 L HA 0.376 4.707 4.340 -0.015 0.000 0.264 189 L C -0.919 175.931 176.870 -0.034 0.000 0.998 189 L CA -1.006 53.818 54.840 -0.028 0.000 0.817 189 L CB 1.981 44.025 42.059 -0.024 0.000 1.338 189 L HN -0.047 nan 8.230 nan 0.000 0.414 190 N N 0.092 118.772 118.700 -0.034 0.000 2.295 190 N HA 0.264 4.996 4.740 -0.015 0.000 0.293 190 N C -0.166 175.325 175.510 -0.032 0.000 1.040 190 N CA -0.215 52.812 53.050 -0.038 0.000 0.840 190 N CB 2.365 40.824 38.487 -0.047 0.000 1.468 190 N HN 0.688 nan 8.380 nan 0.000 0.478 191 S N 0.156 115.838 115.700 -0.031 0.000 2.539 191 S HA 0.141 4.603 4.470 -0.015 0.000 0.221 191 S C 0.394 174.977 174.600 -0.029 0.000 0.987 191 S CA -0.316 57.867 58.200 -0.027 0.000 0.929 191 S CB 0.502 63.688 63.200 -0.024 0.000 0.832 191 S HN 0.413 nan 8.310 nan 0.000 0.492 192 Q N 1.216 120.996 119.800 -0.034 0.000 2.259 192 Q HA 0.455 4.786 4.340 -0.015 0.000 0.249 192 Q C -0.706 175.271 176.000 -0.039 0.000 0.914 192 Q CA -0.051 55.731 55.803 -0.036 0.000 0.904 192 Q CB 1.475 30.190 28.738 -0.038 0.000 1.213 192 Q HN 0.468 nan 8.270 nan 0.000 0.428 193 I N 4.878 125.424 120.570 -0.041 0.000 2.306 193 I HA 0.232 4.394 4.170 -0.015 0.000 0.288 193 I C -1.875 174.206 176.117 -0.060 0.000 1.036 193 I CA -1.659 59.614 61.300 -0.047 0.000 1.221 193 I CB 0.944 38.916 38.000 -0.047 0.000 1.385 193 I HN 0.297 nan 8.210 nan 0.000 0.472 194 P HA 0.197 nan 4.420 nan 0.000 0.279 194 P C -0.160 177.055 177.300 -0.143 0.000 1.276 194 P CA -0.347 62.707 63.100 -0.077 0.000 0.801 194 P CB 1.327 33.002 31.700 -0.042 0.000 1.127 195 D N -0.635 119.624 120.400 -0.235 0.000 2.178 195 D HA -0.047 4.584 4.640 -0.015 0.000 0.201 195 D C 0.233 176.114 176.300 -0.699 0.000 0.980 195 D CA 1.685 55.355 54.000 -0.550 0.000 0.842 195 D CB -0.050 40.308 40.800 -0.737 0.000 0.948 195 D HN 0.358 nan 8.370 nan 0.000 0.472 196 F N -0.773 119.166 119.950 -0.019 0.000 2.591 196 F HA 0.278 4.796 4.527 -0.015 0.000 0.309 196 F C -0.043 175.748 175.800 -0.014 0.000 1.098 196 F CA -0.893 57.102 58.000 -0.009 0.000 0.937 196 F CB 2.384 41.381 39.000 -0.005 0.000 1.250 196 F HN -0.503 nan 8.300 nan 0.000 0.447 197 T N 4.097 118.771 114.554 0.199 0.000 2.812 197 T HA 0.626 4.967 4.350 -0.015 0.000 0.282 197 T C -0.760 174.013 174.700 0.120 0.000 0.990 197 T CA -0.564 61.599 62.100 0.106 0.000 0.960 197 T CB 0.840 69.743 68.868 0.058 0.000 0.948 197 T HN 0.309 nan 8.240 nan 0.000 0.438 198 L N 2.816 124.110 121.223 0.118 0.000 2.313 198 L HA 0.442 4.773 4.340 -0.015 0.000 0.283 198 L C 1.371 178.399 176.870 0.263 0.000 1.013 198 L CA -0.756 54.209 54.840 0.208 0.000 0.816 198 L CB 1.788 44.051 42.059 0.339 0.000 1.236 198 L HN 0.754 nan 8.230 nan 0.000 0.419 199 S N 2.229 118.063 115.700 0.223 0.000 2.486 199 S HA 0.147 4.608 4.470 -0.015 0.000 0.220 199 S C 0.630 175.411 174.600 0.302 0.000 1.011 199 S CA -0.310 58.020 58.200 0.216 0.000 0.921 199 S CB 0.164 63.431 63.200 0.111 0.000 0.785 199 S HN 0.750 nan 8.310 nan 0.000 0.517 200 R N -0.436 120.183 120.500 0.197 0.000 2.799 200 R HA 0.533 4.864 4.340 -0.015 0.000 0.270 200 R C -3.047 173.034 176.300 -0.364 0.000 1.010 200 R CA -2.102 53.931 56.100 -0.111 0.000 0.916 200 R CB 0.250 30.471 30.300 -0.132 0.000 1.228 200 R HN -0.178 nan 8.270 nan 0.000 0.469 201 P HA -0.189 nan 4.420 nan 0.000 0.216 201 P C 1.313 178.492 177.300 -0.201 0.000 1.153 201 P CA 1.911 64.591 63.100 -0.699 0.000 0.848 201 P CB 0.091 31.336 31.700 -0.758 0.000 0.787 202 S N -1.007 114.617 115.700 -0.127 0.000 2.465 202 S HA -0.195 4.266 4.470 -0.015 0.000 0.241 202 S C 1.535 176.148 174.600 0.021 0.000 1.000 202 S CA 1.417 59.642 58.200 0.041 0.000 0.964 202 S CB -1.411 61.790 63.200 0.002 0.000 0.763 202 S HN 0.062 nan 8.310 nan 0.000 0.512 203 D N 1.874 122.268 120.400 -0.010 0.000 2.190 203 D HA -0.049 4.582 4.640 -0.015 0.000 0.200 203 D C 1.796 178.090 176.300 -0.009 0.000 0.992 203 D CA 0.839 54.845 54.000 0.010 0.000 0.854 203 D CB -0.469 40.359 40.800 0.046 0.000 0.936 203 D HN 0.387 nan 8.370 nan 0.000 0.462 204 L N 0.140 121.359 121.223 -0.006 0.000 2.042 204 L HA -0.192 4.139 4.340 -0.015 0.000 0.210 204 L C 2.331 179.163 176.870 -0.064 0.000 1.076 204 L CA 0.840 55.644 54.840 -0.060 0.000 0.749 204 L CB -0.211 41.830 42.059 -0.030 0.000 0.893 204 L HN 0.016 nan 8.230 nan 0.000 0.432 205 V N -0.461 119.446 119.914 -0.011 0.000 2.358 205 V HA -0.289 3.822 4.120 -0.015 0.000 0.246 205 V C 2.435 178.545 176.094 0.028 0.000 1.047 205 V CA 1.684 63.992 62.300 0.015 0.000 1.035 205 V CB -0.503 31.358 31.823 0.063 0.000 0.658 205 V HN 0.414 nan 8.190 nan 0.000 0.452 206 K N -0.239 120.175 120.400 0.023 0.000 2.113 206 K HA -0.149 4.163 4.320 -0.015 0.000 0.208 206 K C 1.017 177.615 176.600 -0.003 0.000 1.047 206 K CA 1.049 57.344 56.287 0.012 0.000 0.928 206 K CB -0.187 32.316 32.500 0.007 0.000 0.716 206 K HN 0.334 nan 8.250 nan 0.000 0.446 210 N N 0.769 119.479 118.700 0.015 0.000 2.322 210 N HA -0.046 4.685 4.740 -0.015 0.000 0.194 210 N C -0.421 175.122 175.510 0.056 0.000 1.126 210 N CA 0.367 53.402 53.050 -0.025 0.000 0.845 210 N CB 0.287 38.777 38.487 0.005 0.000 0.976 210 N HN 0.171 nan 8.380 nan 0.000 0.475 211 H N -0.953 118.141 119.070 0.040 0.000 2.899 211 H HA -0.143 4.404 4.556 -0.014 0.000 0.282 211 H C 1.215 176.577 175.328 0.057 0.000 1.198 211 H CA 0.366 56.446 56.048 0.052 0.000 1.140 211 H CB -1.912 27.878 29.762 0.047 0.000 1.317 211 H HN 0.362 nan 8.280 nan 0.000 0.375 212 I N -0.566 120.098 120.570 0.156 0.000 2.406 212 I HA -0.088 4.074 4.170 -0.015 0.000 0.249 212 I C 1.132 177.318 176.117 0.115 0.000 1.122 212 I CA 1.256 62.630 61.300 0.123 0.000 1.431 212 I CB 0.286 38.334 38.000 0.080 0.000 1.087 212 I HN 0.176 nan 8.210 nan 0.000 0.424 213 V N -0.971 118.981 119.914 0.064 0.000 2.555 213 V HA 0.557 4.668 4.120 -0.015 0.000 0.302 213 V C -0.852 175.342 176.094 0.167 0.000 1.038 213 V CA -0.587 61.770 62.300 0.095 0.000 0.887 213 V CB 1.638 33.448 31.823 -0.021 0.000 0.991 213 V HN 0.150 nan 8.190 nan 0.000 0.434 214 E N 3.883 124.193 120.200 0.183 0.000 2.317 214 E HA 0.451 4.792 4.350 -0.015 0.000 0.270 214 E C -1.506 175.224 176.600 0.215 0.000 0.885 214 E CA -0.718 55.772 56.400 0.150 0.000 0.760 214 E CB 3.104 32.781 29.700 -0.038 0.000 1.227 214 E HN 0.770 nan 8.360 nan 0.000 0.434 215 F N 1.907 121.809 119.950 -0.081 0.000 2.467 215 F HA 0.092 4.609 4.527 -0.016 0.000 0.362 215 F C 0.421 176.087 175.800 -0.223 0.000 1.090 215 F CA -0.162 57.580 58.000 -0.429 0.000 1.202 215 F CB 0.666 39.089 39.000 -0.963 0.000 1.113 215 F HN 0.418 nan 8.300 nan 0.000 0.541 216 E N 5.683 125.330 120.200 -0.921 0.000 1.941 216 E HA 0.270 4.611 4.350 -0.015 0.000 0.275 216 E C 0.492 176.414 176.600 -1.131 0.000 1.113 216 E CA -0.455 55.486 56.400 -0.765 0.000 0.878 216 E CB 0.294 29.755 29.700 -0.399 0.000 1.070 216 E HN 0.931 nan 8.360 nan 0.000 0.399 217 G N 0.000 108.289 108.800 -0.852 0.000 5.446 217 G HA2 0.000 3.951 3.960 -0.015 0.000 0.244 217 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 217 G CA 0.000 44.827 45.100 -0.455 0.000 0.502 217 G HN 0.000 nan 8.290 nan 0.000 0.925