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 2ebd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGTKIIGTGV YLPKNVLTNF DLEKIVDTSD EWITTRTGIK ERRIAKEETI DATA SEQUENCE TYMATQAAKE ALREANLSPE ELDLIILATL TPQKRFPSTA CLVQAQLKAK DATA SEQUENCE GVYAFDISAA CSGFIYALDI ADSFIKSGKA KNVLVIGAEK LSEAVDWEDR DATA SEQUENCE STCVLFGDGA GAVVVTRSED KSDILATRMY AEGSLEELLH ADNCGYIRMK DATA SEQUENCE GRELFKVAVR SMEEVCREVL EKAGVKPEEV SLVIPHQANV RIINALAEKL DATA SEQUENCE NIPKEKVFVN IQKYGNTSAA SIPIALHEAI KEGKVKRGDL ILMTAMGGGL DATA SEQUENCE TWGAVLLRY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 G N 2.007 110.798 108.800 -0.016 0.000 2.722 2 G HA2 -0.108 3.766 3.960 -0.143 0.000 0.686 2 G HA3 -0.108 3.766 3.960 -0.143 0.000 0.686 2 G C -0.807 174.082 174.900 -0.019 0.000 1.282 2 G CA -0.307 44.783 45.100 -0.018 0.000 0.817 2 G HN 0.878 nan 8.290 nan 0.000 0.605 3 T N 2.664 117.209 114.554 -0.016 0.000 2.737 3 T HA 0.473 4.737 4.350 -0.143 0.000 0.296 3 T C 0.573 175.260 174.700 -0.021 0.000 0.922 3 T CA 0.287 62.379 62.100 -0.014 0.000 1.079 3 T CB 0.944 69.806 68.868 -0.009 0.000 0.892 3 T HN 0.686 nan 8.240 nan 0.000 0.514 4 K N 4.098 124.478 120.400 -0.033 0.000 2.270 4 K HA 0.482 4.716 4.320 -0.143 0.000 0.255 4 K C -0.641 175.926 176.600 -0.054 0.000 0.936 4 K CA -0.804 55.444 56.287 -0.065 0.000 0.809 4 K CB 1.097 33.542 32.500 -0.092 0.000 1.131 4 K HN 0.510 nan 8.250 nan 0.000 0.427 5 I N 7.049 127.583 120.570 -0.061 0.000 2.379 5 I HA 0.092 4.176 4.170 -0.143 0.000 0.290 5 I C 1.082 177.168 176.117 -0.051 0.000 1.063 5 I CA -0.022 61.282 61.300 0.008 0.000 1.351 5 I CB 0.549 38.641 38.000 0.153 0.000 1.410 5 I HN 0.660 nan 8.210 nan 0.000 0.505 6 I N 2.496 123.059 120.570 -0.012 0.000 4.082 6 I HA 0.563 4.647 4.170 -0.143 0.000 0.337 6 I C 0.546 176.678 176.117 0.026 0.000 1.352 6 I CA -0.202 61.087 61.300 -0.018 0.000 1.097 6 I CB 0.597 38.581 38.000 -0.026 0.000 1.048 6 I HN 0.530 nan 8.210 nan 0.000 0.393 7 G N 1.211 110.045 108.800 0.057 0.000 2.716 7 G HA2 0.506 4.380 3.960 -0.143 0.000 0.299 7 G HA3 0.506 4.380 3.960 -0.143 0.000 0.299 7 G C -1.003 173.946 174.900 0.082 0.000 1.450 7 G CA -0.015 45.126 45.100 0.068 0.000 0.968 7 G HN 0.205 nan 8.290 nan 0.000 0.566 8 T N -1.354 113.263 114.554 0.105 0.000 2.903 8 T HA 0.936 5.200 4.350 -0.143 0.000 0.299 8 T C 0.049 174.714 174.700 -0.058 0.000 1.093 8 T CA -0.167 61.980 62.100 0.079 0.000 1.002 8 T CB 2.282 71.262 68.868 0.186 0.000 1.127 8 T HN 1.990 nan 8.240 nan 0.000 0.488 9 G N 0.051 108.666 108.800 -0.309 0.000 2.660 9 G HA2 0.772 4.646 3.960 -0.143 0.000 0.290 9 G HA3 0.772 4.646 3.960 -0.143 0.000 0.290 9 G C -1.052 173.529 174.900 -0.532 0.000 1.432 9 G CA -0.218 44.534 45.100 -0.580 0.000 0.807 9 G HN 1.820 nan 8.290 nan 0.000 0.485 10 V N -2.360 117.271 119.914 -0.472 0.000 3.232 10 V HA 0.900 4.934 4.120 -0.143 0.000 0.303 10 V C -1.952 174.083 176.094 -0.099 0.000 1.311 10 V CA -1.294 60.850 62.300 -0.259 0.000 1.061 10 V CB 1.777 33.444 31.823 -0.261 0.000 1.085 10 V HN 1.462 nan 8.190 nan 0.000 0.447 11 Y N 1.644 121.849 120.300 -0.159 0.000 2.361 11 Y HA 0.796 5.260 4.550 -0.143 0.000 0.328 11 Y C -1.479 174.374 175.900 -0.078 0.000 1.044 11 Y CA -0.971 57.068 58.100 -0.101 0.000 1.085 11 Y CB 1.775 40.172 38.460 -0.105 0.000 1.194 11 Y HN 0.824 nan 8.280 nan 0.000 0.438 12 L N 8.766 129.488 121.223 -0.834 0.000 2.298 12 L HA 0.569 4.823 4.340 -0.143 0.000 0.284 12 L C -2.359 174.146 176.870 -0.609 0.000 1.013 12 L CA -2.116 52.414 54.840 -0.517 0.000 0.824 12 L CB 1.409 43.301 42.059 -0.279 0.000 1.221 12 L HN 0.499 nan 8.230 nan 0.000 0.418 13 P HA -0.048 nan 4.420 nan 0.000 0.268 13 P C 0.085 177.369 177.300 -0.028 0.000 1.189 13 P CA 0.201 63.295 63.100 -0.009 0.000 0.771 13 P CB 0.614 32.380 31.700 0.111 0.000 0.822 14 K N 0.451 120.884 120.400 0.055 0.000 2.217 14 K HA -0.016 4.218 4.320 -0.143 0.000 0.202 14 K C 0.036 176.660 176.600 0.040 0.000 1.051 14 K CA 0.964 57.279 56.287 0.045 0.000 0.952 14 K CB -0.351 32.194 32.500 0.076 0.000 0.736 14 K HN 0.433 nan 8.250 nan 0.000 0.453 15 N N 1.259 119.987 118.700 0.047 0.000 2.419 15 N HA 0.133 4.787 4.740 -0.143 0.000 0.264 15 N C -1.048 174.489 175.510 0.045 0.000 1.031 15 N CA -0.216 52.857 53.050 0.037 0.000 0.951 15 N CB 1.520 40.024 38.487 0.028 0.000 1.101 15 N HN -0.192 nan 8.380 nan 0.000 0.488 16 V N 2.582 122.519 119.914 0.039 0.000 2.481 16 V HA 0.383 4.417 4.120 -0.143 0.000 0.286 16 V C -0.227 175.890 176.094 0.039 0.000 1.042 16 V CA -0.765 61.562 62.300 0.046 0.000 0.928 16 V CB 1.374 33.220 31.823 0.038 0.000 0.986 16 V HN 0.441 nan 8.190 nan 0.000 0.462 17 L N 5.540 126.791 121.223 0.047 0.000 2.345 17 L HA 0.544 4.798 4.340 -0.143 0.000 0.274 17 L C 0.512 177.408 176.870 0.044 0.000 0.999 17 L CA 0.186 55.051 54.840 0.041 0.000 0.849 17 L CB 1.736 43.819 42.059 0.040 0.000 1.220 17 L HN 0.908 nan 8.230 nan 0.000 0.422 18 T N -0.063 114.519 114.554 0.048 0.000 2.816 18 T HA 0.234 4.498 4.350 -0.143 0.000 0.282 18 T C 1.103 175.793 174.700 -0.016 0.000 0.993 18 T CA -0.533 61.582 62.100 0.025 0.000 0.994 18 T CB 0.623 69.554 68.868 0.106 0.000 1.025 18 T HN 0.513 nan 8.240 nan 0.000 0.529 19 N N 0.091 118.699 118.700 -0.153 0.000 2.223 19 N HA -0.028 4.626 4.740 -0.143 0.000 0.185 19 N C 1.385 176.800 175.510 -0.158 0.000 1.016 19 N CA 0.870 53.804 53.050 -0.193 0.000 0.863 19 N CB -0.658 37.632 38.487 -0.328 0.000 0.983 19 N HN 0.597 nan 8.380 nan 0.000 0.429 20 F N 1.836 121.802 119.950 0.026 0.000 2.134 20 F HA -0.082 4.359 4.527 -0.143 0.000 0.299 20 F C 2.101 177.912 175.800 0.018 0.000 1.097 20 F CA 0.765 58.778 58.000 0.021 0.000 1.264 20 F CB -0.532 38.475 39.000 0.011 0.000 1.001 20 F HN -0.013 nan 8.300 nan 0.000 0.479 21 D N 0.307 120.819 120.400 0.186 0.000 2.117 21 D HA -0.151 4.403 4.640 -0.143 0.000 0.197 21 D C 2.480 178.823 176.300 0.072 0.000 0.987 21 D CA 1.122 55.184 54.000 0.102 0.000 0.829 21 D CB -0.522 40.316 40.800 0.064 0.000 0.961 21 D HN 0.265 nan 8.370 nan 0.000 0.460 22 L N 0.829 122.095 121.223 0.072 0.000 2.141 22 L HA -0.130 4.123 4.340 -0.143 0.000 0.209 22 L C 2.301 179.220 176.870 0.082 0.000 1.094 22 L CA 0.886 55.776 54.840 0.084 0.000 0.763 22 L CB -0.331 41.791 42.059 0.106 0.000 0.908 22 L HN -0.011 nan 8.230 nan 0.000 0.437 23 E N 0.268 120.517 120.200 0.082 0.000 2.209 23 E HA -0.239 4.025 4.350 -0.143 0.000 0.196 23 E C 1.772 178.412 176.600 0.067 0.000 0.993 23 E CA 1.090 57.538 56.400 0.080 0.000 0.819 23 E CB 0.078 29.849 29.700 0.118 0.000 0.745 23 E HN 0.430 nan 8.360 nan 0.000 0.477 24 K N -0.147 120.291 120.400 0.065 0.000 2.444 24 K HA 0.053 4.287 4.320 -0.143 0.000 0.193 24 K C 1.424 178.045 176.600 0.036 0.000 1.024 24 K CA 0.107 56.421 56.287 0.044 0.000 1.077 24 K CB 0.533 33.055 32.500 0.037 0.000 0.833 24 K HN 0.104 nan 8.250 nan 0.000 0.517 25 I N 0.260 120.859 120.570 0.048 0.000 3.039 25 I HA 0.010 4.094 4.170 -0.143 0.000 0.270 25 I C 0.989 177.152 176.117 0.075 0.000 1.150 25 I CA 0.623 61.956 61.300 0.056 0.000 1.448 25 I CB 0.018 38.061 38.000 0.072 0.000 1.197 25 I HN -0.178 nan 8.210 nan 0.000 0.450 26 V N -1.822 118.140 119.914 0.079 0.000 3.159 26 V HA 0.482 4.516 4.120 -0.143 0.000 0.308 26 V C -0.631 175.484 176.094 0.035 0.000 1.190 26 V CA -1.097 61.241 62.300 0.063 0.000 1.037 26 V CB 2.323 34.199 31.823 0.088 0.000 1.060 26 V HN 0.042 nan 8.190 nan 0.000 0.437 27 D N 1.899 122.303 120.400 0.007 0.000 2.429 27 D HA 0.464 5.018 4.640 -0.143 0.000 0.253 27 D C -0.014 176.260 176.300 -0.044 0.000 1.294 27 D CA 1.229 55.216 54.000 -0.022 0.000 1.063 27 D CB -0.202 40.571 40.800 -0.044 0.000 1.096 27 D HN 1.021 nan 8.370 nan 0.000 0.516 28 T N 0.697 115.242 114.554 -0.016 0.000 2.645 28 T HA 0.701 4.965 4.350 -0.143 0.000 0.300 28 T C -1.500 173.215 174.700 0.025 0.000 1.210 28 T CA -0.287 61.806 62.100 -0.012 0.000 1.034 28 T CB 0.919 69.815 68.868 0.048 0.000 1.537 28 T HN 0.299 nan 8.240 nan 0.000 0.492 29 S N -0.122 115.620 115.700 0.070 0.000 2.588 29 S HA 0.407 4.791 4.470 -0.143 0.000 0.269 29 S C 0.245 174.865 174.600 0.033 0.000 1.157 29 S CA -0.135 58.107 58.200 0.069 0.000 0.824 29 S CB 1.353 64.605 63.200 0.087 0.000 1.126 29 S HN 0.770 nan 8.310 nan 0.000 0.464 30 D N 0.694 121.044 120.400 -0.084 0.000 2.117 30 D HA -0.094 4.460 4.640 -0.143 0.000 0.197 30 D C 1.416 177.658 176.300 -0.097 0.000 0.987 30 D CA 1.963 55.806 54.000 -0.262 0.000 0.829 30 D CB -0.031 40.370 40.800 -0.665 0.000 0.961 30 D HN 0.609 nan 8.370 nan 0.000 0.460 31 E N -0.019 120.187 120.200 0.010 0.000 2.058 31 E HA -0.142 4.122 4.350 -0.143 0.000 0.194 31 E C 1.735 178.380 176.600 0.075 0.000 0.997 31 E CA 0.922 57.350 56.400 0.047 0.000 0.801 31 E CB -0.594 29.162 29.700 0.093 0.000 0.746 31 E HN 0.505 nan 8.360 nan 0.000 0.450 32 W N 1.125 122.393 121.300 -0.054 0.000 2.352 32 W HA -0.189 4.385 4.660 -0.144 0.000 0.322 32 W C 1.883 178.365 176.519 -0.062 0.000 1.208 32 W CA 1.404 58.719 57.345 -0.049 0.000 1.286 32 W CB -0.481 28.955 29.460 -0.041 0.000 1.167 32 W HN 0.040 nan 8.180 nan 0.000 0.469 33 I N 0.916 121.514 120.570 0.047 0.000 2.118 33 I HA -0.412 3.672 4.170 -0.143 0.000 0.241 33 I C 2.401 178.414 176.117 -0.173 0.000 1.070 33 I CA 2.243 63.494 61.300 -0.081 0.000 1.327 33 I CB -1.238 36.743 38.000 -0.030 0.000 1.034 33 I HN -0.049 nan 8.210 nan 0.000 0.405 34 T N -0.678 113.791 114.554 -0.143 0.000 2.635 34 T HA -0.269 3.995 4.350 -0.143 0.000 0.267 34 T C 1.970 176.571 174.700 -0.164 0.000 1.040 34 T CA 2.367 64.381 62.100 -0.144 0.000 1.156 34 T CB -0.494 68.302 68.868 -0.120 0.000 0.863 34 T HN 0.422 nan 8.240 nan 0.000 0.430 35 T N 1.239 115.679 114.554 -0.190 0.000 2.904 35 T HA -0.053 4.211 4.350 -0.143 0.000 0.267 35 T C 1.927 176.455 174.700 -0.287 0.000 1.059 35 T CA 0.678 62.652 62.100 -0.210 0.000 1.137 35 T CB -0.097 68.653 68.868 -0.195 0.000 0.879 35 T HN 0.094 nan 8.240 nan 0.000 0.467 36 R N 0.674 120.914 120.500 -0.432 0.000 2.276 36 R HA 0.164 4.418 4.340 -0.143 0.000 0.196 36 R C 2.190 178.339 176.300 -0.252 0.000 0.961 36 R CA 1.341 57.170 56.100 -0.451 0.000 1.024 36 R CB -0.314 29.502 30.300 -0.807 0.000 0.940 36 R HN 0.685 nan 8.270 nan 0.000 0.480 37 T N -6.364 108.065 114.554 -0.208 0.000 3.168 37 T HA 0.222 4.486 4.350 -0.143 0.000 0.261 37 T C 1.278 175.903 174.700 -0.125 0.000 0.931 37 T CA 0.706 62.721 62.100 -0.142 0.000 0.949 37 T CB 0.746 69.525 68.868 -0.149 0.000 1.229 37 T HN 0.204 nan 8.240 nan 0.000 0.504 38 G N 1.783 110.503 108.800 -0.134 0.000 2.176 38 G HA2 -0.137 3.737 3.960 -0.143 0.000 0.232 38 G HA3 -0.137 3.737 3.960 -0.143 0.000 0.232 38 G C -0.039 174.787 174.900 -0.122 0.000 0.986 38 G CA -0.041 44.987 45.100 -0.121 0.000 0.643 38 G HN 0.709 nan 8.290 nan 0.000 0.522 39 I N 0.778 121.273 120.570 -0.124 0.000 2.441 39 I HA 0.301 4.385 4.170 -0.143 0.000 0.287 39 I C 1.261 177.306 176.117 -0.120 0.000 1.049 39 I CA -0.486 60.745 61.300 -0.114 0.000 1.381 39 I CB 1.236 39.175 38.000 -0.103 0.000 1.409 39 I HN -0.126 nan 8.210 nan 0.000 0.523 40 K N 4.954 125.283 120.400 -0.119 0.000 2.329 40 K HA 0.200 4.434 4.320 -0.143 0.000 0.198 40 K C 0.187 176.723 176.600 -0.107 0.000 1.085 40 K CA 0.610 56.820 56.287 -0.128 0.000 0.961 40 K CB 0.496 32.928 32.500 -0.112 0.000 0.971 40 K HN 0.780 nan 8.250 nan 0.000 0.502 41 E N 0.408 120.559 120.200 -0.081 0.000 2.454 41 E HA 0.494 4.757 4.350 -0.143 0.000 0.279 41 E C -0.949 175.648 176.600 -0.006 0.000 1.029 41 E CA -1.132 55.245 56.400 -0.038 0.000 0.831 41 E CB 1.908 31.588 29.700 -0.033 0.000 1.405 41 E HN -0.025 nan 8.360 nan 0.000 0.463 42 R N 0.279 120.809 120.500 0.050 0.000 2.680 42 R HA 0.654 4.908 4.340 -0.143 0.000 0.269 42 R C -1.224 175.157 176.300 0.134 0.000 1.026 42 R CA -1.203 54.966 56.100 0.114 0.000 0.889 42 R CB 1.526 31.912 30.300 0.143 0.000 1.241 42 R HN 0.373 nan 8.270 nan 0.000 0.463 43 R N 1.172 121.778 120.500 0.175 0.000 2.457 43 R HA 0.515 4.769 4.340 -0.143 0.000 0.284 43 R C -0.505 175.883 176.300 0.146 0.000 1.024 43 R CA -0.435 55.752 56.100 0.144 0.000 1.025 43 R CB 0.936 31.321 30.300 0.141 0.000 1.063 43 R HN 0.542 nan 8.270 nan 0.000 0.493 44 I N 2.099 122.739 120.570 0.116 0.000 2.478 44 I HA 0.291 4.375 4.170 -0.143 0.000 0.287 44 I C -0.214 175.968 176.117 0.108 0.000 1.042 44 I CA -0.881 60.492 61.300 0.121 0.000 1.067 44 I CB 1.794 39.835 38.000 0.068 0.000 1.233 44 I HN 0.714 nan 8.210 nan 0.000 0.431 45 A N 6.278 129.178 122.820 0.133 0.000 3.051 45 A HA 0.084 4.318 4.320 -0.143 0.000 0.257 45 A C 1.640 179.280 177.584 0.093 0.000 1.785 45 A CA -0.003 52.115 52.037 0.137 0.000 1.420 45 A CB -0.429 18.667 19.000 0.160 0.000 1.063 45 A HN 0.680 nan 8.150 nan 0.000 0.630 46 K N 0.557 120.995 120.400 0.063 0.000 2.097 46 K HA -0.130 4.104 4.320 -0.143 0.000 0.205 46 K C 1.198 177.809 176.600 0.018 0.000 1.050 46 K CA 1.861 58.166 56.287 0.029 0.000 0.938 46 K CB 0.124 32.626 32.500 0.003 0.000 0.718 46 K HN 0.783 nan 8.250 nan 0.000 0.442 47 E N -0.074 120.138 120.200 0.020 0.000 2.216 47 E HA -0.030 4.234 4.350 -0.143 0.000 0.192 47 E C -0.184 176.385 176.600 -0.050 0.000 0.973 47 E CA 0.228 56.617 56.400 -0.019 0.000 0.851 47 E CB 0.350 30.034 29.700 -0.028 0.000 0.804 47 E HN 0.265 nan 8.360 nan 0.000 0.477 48 E N 1.050 121.249 120.200 -0.001 0.000 2.283 48 E HA 0.148 4.411 4.350 -0.143 0.000 0.271 48 E C -0.181 176.450 176.600 0.052 0.000 1.031 48 E CA -0.356 56.037 56.400 -0.011 0.000 0.868 48 E CB 1.256 31.040 29.700 0.140 0.000 1.094 48 E HN -0.002 nan 8.360 nan 0.000 0.401 49 T N -1.008 113.579 114.554 0.056 0.000 2.927 49 T HA 0.238 4.501 4.350 -0.143 0.000 0.281 49 T C 1.039 175.792 174.700 0.089 0.000 0.998 49 T CA -0.749 61.389 62.100 0.064 0.000 1.019 49 T CB 0.805 69.699 68.868 0.044 0.000 1.061 49 T HN 0.411 nan 8.240 nan 0.000 0.518 50 I N 1.292 121.900 120.570 0.063 0.000 2.163 50 I HA -0.138 3.946 4.170 -0.143 0.000 0.243 50 I C 2.385 178.520 176.117 0.030 0.000 1.085 50 I CA 2.022 63.354 61.300 0.052 0.000 1.347 50 I CB -1.009 37.014 38.000 0.038 0.000 1.044 50 I HN 0.911 nan 8.210 nan 0.000 0.408 51 T N -0.167 114.403 114.554 0.027 0.000 2.652 51 T HA -0.287 3.977 4.350 -0.143 0.000 0.267 51 T C 1.759 176.444 174.700 -0.025 0.000 1.039 51 T CA 2.190 64.292 62.100 0.003 0.000 1.153 51 T CB -0.767 68.109 68.868 0.014 0.000 0.863 51 T HN 0.526 nan 8.240 nan 0.000 0.428 52 Y N 1.608 121.846 120.300 -0.105 0.000 2.128 52 Y HA -0.186 4.277 4.550 -0.145 0.000 0.284 52 Y C 2.382 178.109 175.900 -0.288 0.000 1.154 52 Y CA 1.457 59.449 58.100 -0.179 0.000 1.149 52 Y CB -0.436 37.913 38.460 -0.185 0.000 0.976 52 Y HN 0.141 nan 8.280 nan 0.000 0.505 53 M N -0.464 119.012 119.600 -0.207 0.000 2.086 53 M HA -0.225 4.169 4.480 -0.143 0.000 0.261 53 M C 2.498 178.678 176.300 -0.200 0.000 1.067 53 M CA 1.760 56.899 55.300 -0.268 0.000 1.116 53 M CB -0.727 31.942 32.600 0.114 0.000 1.348 53 M HN 0.443 nan 8.290 nan 0.000 0.407 54 A N -0.009 122.738 122.820 -0.121 0.000 1.902 54 A HA -0.146 4.088 4.320 -0.143 0.000 0.217 54 A C 2.194 179.688 177.584 -0.150 0.000 1.181 54 A CA 2.239 54.219 52.037 -0.096 0.000 0.623 54 A CB -1.150 17.815 19.000 -0.059 0.000 0.818 54 A HN 0.472 nan 8.150 nan 0.000 0.443 55 T N -0.114 114.310 114.554 -0.217 0.000 2.746 55 T HA -0.143 4.121 4.350 -0.143 0.000 0.267 55 T C 2.106 176.645 174.700 -0.268 0.000 1.039 55 T CA 1.535 63.498 62.100 -0.228 0.000 1.142 55 T CB -0.220 68.501 68.868 -0.245 0.000 0.866 55 T HN 0.438 nan 8.240 nan 0.000 0.444 56 Q N 0.830 120.379 119.800 -0.419 0.000 2.079 56 Q HA 0.073 4.327 4.340 -0.143 0.000 0.200 56 Q C 2.736 178.650 176.000 -0.142 0.000 0.974 56 Q CA 1.546 57.146 55.803 -0.338 0.000 0.840 56 Q CB -0.820 27.590 28.738 -0.547 0.000 0.898 56 Q HN 0.574 nan 8.270 nan 0.000 0.430 57 A N 1.064 123.822 122.820 -0.103 0.000 1.902 57 A HA -0.078 4.156 4.320 -0.143 0.000 0.217 57 A C 2.327 179.846 177.584 -0.109 0.000 1.181 57 A CA 1.937 53.921 52.037 -0.089 0.000 0.623 57 A CB -0.667 18.289 19.000 -0.074 0.000 0.818 57 A HN 0.358 nan 8.150 nan 0.000 0.443 58 A N -0.204 122.554 122.820 -0.103 0.000 1.902 58 A HA -0.155 4.078 4.320 -0.143 0.000 0.217 58 A C 2.117 179.653 177.584 -0.079 0.000 1.181 58 A CA 1.806 53.791 52.037 -0.086 0.000 0.623 58 A CB -0.435 18.513 19.000 -0.086 0.000 0.818 58 A HN 0.537 nan 8.150 nan 0.000 0.443 59 K N -0.589 119.757 120.400 -0.090 0.000 2.032 59 K HA -0.212 4.022 4.320 -0.143 0.000 0.209 59 K C 2.182 178.751 176.600 -0.052 0.000 1.048 59 K CA 1.667 57.913 56.287 -0.070 0.000 0.927 59 K CB -0.193 32.259 32.500 -0.080 0.000 0.712 59 K HN 0.719 nan 8.250 nan 0.000 0.441 60 E N 0.726 120.890 120.200 -0.060 0.000 2.085 60 E HA -0.224 4.040 4.350 -0.143 0.000 0.194 60 E C 1.939 178.515 176.600 -0.039 0.000 0.994 60 E CA 1.179 57.552 56.400 -0.045 0.000 0.801 60 E CB -0.071 29.585 29.700 -0.073 0.000 0.743 60 E HN 0.320 nan 8.360 nan 0.000 0.453 61 A N 1.043 123.824 122.820 -0.064 0.000 1.908 61 A HA -0.161 4.073 4.320 -0.143 0.000 0.218 61 A C 2.229 179.805 177.584 -0.014 0.000 1.181 61 A CA 1.318 53.333 52.037 -0.037 0.000 0.627 61 A CB -0.668 18.304 19.000 -0.046 0.000 0.818 61 A HN 0.336 nan 8.150 nan 0.000 0.445 62 L N -1.291 119.917 121.223 -0.024 0.000 2.056 62 L HA -0.173 4.081 4.340 -0.143 0.000 0.207 62 L C 2.869 179.734 176.870 -0.008 0.000 1.078 62 L CA 1.394 56.223 54.840 -0.018 0.000 0.749 62 L CB -0.443 41.599 42.059 -0.027 0.000 0.901 62 L HN 0.345 nan 8.230 nan 0.000 0.433 63 R N -0.002 120.494 120.500 -0.007 0.000 2.083 63 R HA -0.186 4.068 4.340 -0.143 0.000 0.237 63 R C 2.197 178.505 176.300 0.013 0.000 1.137 63 R CA 1.553 57.655 56.100 0.003 0.000 0.951 63 R CB -0.309 29.994 30.300 0.005 0.000 0.851 63 R HN 0.413 nan 8.270 nan 0.000 0.434 64 E N 0.134 120.347 120.200 0.023 0.000 2.110 64 E HA -0.163 4.101 4.350 -0.143 0.000 0.193 64 E C 1.796 178.412 176.600 0.027 0.000 0.988 64 E CA 1.170 57.593 56.400 0.037 0.000 0.804 64 E CB -0.040 29.699 29.700 0.064 0.000 0.745 64 E HN 0.381 nan 8.360 nan 0.000 0.458 65 A N 1.031 123.861 122.820 0.017 0.000 2.169 65 A HA -0.097 4.137 4.320 -0.143 0.000 0.212 65 A C 0.885 178.471 177.584 0.003 0.000 1.153 65 A CA 0.379 52.421 52.037 0.008 0.000 0.756 65 A CB -0.455 18.547 19.000 0.002 0.000 0.813 65 A HN 0.470 nan 8.150 nan 0.000 0.471 66 N N -1.622 117.080 118.700 0.004 0.000 2.725 66 N HA -0.183 4.471 4.740 -0.143 0.000 0.251 66 N C -0.831 174.677 175.510 -0.003 0.000 1.031 66 N CA 0.331 53.382 53.050 0.001 0.000 0.720 66 N CB -0.907 37.581 38.487 0.002 0.000 0.930 66 N HN 0.364 nan 8.380 nan 0.000 0.543 67 L N 0.859 122.079 121.223 -0.006 0.000 2.362 67 L HA 0.492 4.746 4.340 -0.143 0.000 0.275 67 L C 0.048 176.911 176.870 -0.011 0.000 0.998 67 L CA -0.322 54.513 54.840 -0.009 0.000 0.820 67 L CB 1.752 43.804 42.059 -0.012 0.000 1.270 67 L HN 0.133 nan 8.230 nan 0.000 0.415 68 S N 4.632 120.326 115.700 -0.010 0.000 2.580 68 S HA 0.393 4.777 4.470 -0.143 0.000 0.274 68 S C -1.749 172.842 174.600 -0.016 0.000 1.329 68 S CA -0.891 57.302 58.200 -0.012 0.000 1.036 68 S CB 1.026 64.221 63.200 -0.008 0.000 0.919 68 S HN 0.634 nan 8.310 nan 0.000 0.515 69 P HA -0.097 nan 4.420 nan 0.000 0.216 69 P C 1.161 178.450 177.300 -0.019 0.000 1.153 69 P CA 0.969 64.056 63.100 -0.023 0.000 0.858 69 P CB 0.104 31.790 31.700 -0.023 0.000 0.789 70 E N -0.260 119.932 120.200 -0.012 0.000 2.333 70 E HA -0.171 4.092 4.350 -0.143 0.000 0.198 70 E C 1.452 178.049 176.600 -0.006 0.000 1.007 70 E CA 0.891 57.287 56.400 -0.007 0.000 0.845 70 E CB -0.283 29.414 29.700 -0.004 0.000 0.766 70 E HN 0.510 nan 8.360 nan 0.000 0.507 71 E N 0.068 120.262 120.200 -0.009 0.000 2.502 71 E HA 0.051 4.314 4.350 -0.143 0.000 0.194 71 E C 0.390 176.983 176.600 -0.012 0.000 1.062 71 E CA -0.151 56.245 56.400 -0.008 0.000 0.867 71 E CB 0.252 29.947 29.700 -0.008 0.000 0.888 71 E HN 0.150 nan 8.360 nan 0.000 0.510 72 L N 1.400 122.612 121.223 -0.019 0.000 2.417 72 L HA 0.043 4.297 4.340 -0.143 0.000 0.268 72 L C 0.956 177.812 176.870 -0.023 0.000 1.158 72 L CA -0.093 54.728 54.840 -0.032 0.000 0.819 72 L CB 0.683 42.714 42.059 -0.048 0.000 1.112 72 L HN -0.024 nan 8.230 nan 0.000 0.458 73 D N 1.284 121.664 120.400 -0.035 0.000 2.423 73 D HA 0.210 4.764 4.640 -0.143 0.000 0.212 73 D C -0.304 175.966 176.300 -0.051 0.000 1.060 73 D CA 0.497 54.491 54.000 -0.010 0.000 0.872 73 D CB 1.136 41.940 40.800 0.005 0.000 1.012 73 D HN 0.116 nan 8.370 nan 0.000 0.503 74 L N 0.502 121.627 121.223 -0.162 0.000 2.505 74 L HA 0.440 4.693 4.340 -0.143 0.000 0.259 74 L C -2.038 174.631 176.870 -0.335 0.000 0.952 74 L CA -0.569 54.065 54.840 -0.343 0.000 0.840 74 L CB 2.426 44.103 42.059 -0.637 0.000 1.358 74 L HN -0.229 nan 8.230 nan 0.000 0.409 75 I N 5.583 125.915 120.570 -0.396 0.000 2.439 75 I HA 0.483 4.567 4.170 -0.143 0.000 0.285 75 I C -0.879 174.906 176.117 -0.555 0.000 1.021 75 I CA -0.390 60.702 61.300 -0.347 0.000 1.091 75 I CB 1.693 39.566 38.000 -0.211 0.000 1.242 75 I HN 0.452 nan 8.210 nan 0.000 0.439 76 I N 7.192 127.458 120.570 -0.506 0.000 2.389 76 I HA 0.448 4.532 4.170 -0.143 0.000 0.288 76 I C -0.782 175.162 176.117 -0.287 0.000 0.999 76 I CA -0.606 60.332 61.300 -0.604 0.000 1.129 76 I CB 2.198 39.878 38.000 -0.532 0.000 1.288 76 I HN 0.405 nan 8.210 nan 0.000 0.444 77 L N 6.258 127.353 121.223 -0.213 0.000 2.356 77 L HA 0.813 5.067 4.340 -0.143 0.000 0.277 77 L C -0.425 176.441 176.870 -0.006 0.000 0.996 77 L CA -0.325 54.471 54.840 -0.074 0.000 0.822 77 L CB 1.482 43.508 42.059 -0.056 0.000 1.256 77 L HN 0.733 nan 8.230 nan 0.000 0.413 78 A N 3.443 126.282 122.820 0.032 0.000 2.288 78 A HA 0.758 4.992 4.320 -0.143 0.000 0.320 78 A C -0.381 177.230 177.584 0.045 0.000 1.217 78 A CA -0.282 51.786 52.037 0.052 0.000 0.840 78 A CB 1.376 20.420 19.000 0.074 0.000 1.179 78 A HN 0.665 nan 8.150 nan 0.000 0.504 79 T N 1.109 115.683 114.554 0.033 0.000 2.830 79 T HA 0.428 4.692 4.350 -0.143 0.000 0.322 79 T C -0.554 174.152 174.700 0.011 0.000 1.501 79 T CA -0.092 62.022 62.100 0.023 0.000 1.036 79 T CB 0.767 69.650 68.868 0.025 0.000 1.379 79 T HN 1.360 nan 8.240 nan 0.000 0.493 80 L N 1.211 122.432 121.223 -0.004 0.000 2.906 80 L HA 0.567 4.821 4.340 -0.143 0.000 0.255 80 L C 0.688 177.546 176.870 -0.019 0.000 1.166 80 L CA 0.024 54.854 54.840 -0.018 0.000 0.977 80 L CB 0.235 42.268 42.059 -0.043 0.000 1.313 80 L HN 0.658 nan 8.230 nan 0.000 0.549 81 T N -1.713 112.838 114.554 -0.005 0.000 3.504 81 T HA 0.511 4.775 4.350 -0.143 0.000 0.286 81 T C -2.673 172.034 174.700 0.012 0.000 1.530 81 T CA -1.399 60.700 62.100 -0.002 0.000 1.652 81 T CB 0.287 69.158 68.868 0.005 0.000 0.895 81 T HN 0.071 nan 8.240 nan 0.000 0.674 82 P HA 0.120 nan 4.420 nan 0.000 0.269 82 P C 0.674 177.984 177.300 0.017 0.000 1.215 82 P CA -0.113 63.001 63.100 0.023 0.000 0.780 82 P CB 1.293 33.014 31.700 0.035 0.000 0.898 83 Q N 2.169 121.979 119.800 0.017 0.000 2.124 83 Q HA -0.137 4.117 4.340 -0.143 0.000 0.202 83 Q C 0.572 176.569 176.000 -0.004 0.000 0.977 83 Q CA 1.737 57.544 55.803 0.007 0.000 0.850 83 Q CB -0.031 28.710 28.738 0.005 0.000 0.901 83 Q HN 0.606 nan 8.270 nan 0.000 0.429 84 K N -3.284 117.115 120.400 -0.001 0.000 2.571 84 K HA 0.309 4.543 4.320 -0.143 0.000 0.289 84 K C 0.130 176.741 176.600 0.019 0.000 1.028 84 K CA -0.776 55.500 56.287 -0.019 0.000 0.895 84 K CB 0.546 33.002 32.500 -0.074 0.000 1.534 84 K HN -0.131 nan 8.250 nan 0.000 0.421 85 R N -0.097 120.417 120.500 0.022 0.000 2.083 85 R HA -0.080 4.174 4.340 -0.143 0.000 0.237 85 R C -0.243 176.229 176.300 0.286 0.000 1.137 85 R CA 2.208 58.394 56.100 0.144 0.000 0.951 85 R CB -0.190 30.225 30.300 0.192 0.000 0.851 85 R HN 0.551 nan 8.270 nan 0.000 0.434 86 F N -2.614 117.345 119.950 0.016 0.000 2.746 86 F HA 0.511 5.040 4.527 0.003 0.000 0.311 86 F C -2.971 172.840 175.800 0.018 0.000 1.135 86 F CA -2.657 55.356 58.000 0.020 0.000 0.954 86 F CB 0.348 39.361 39.000 0.021 0.000 1.276 86 F HN -0.142 nan 8.300 nan 0.000 0.440 87 P HA 0.185 nan 4.420 nan 0.000 0.271 87 P C -0.263 177.128 177.300 0.152 0.000 1.244 87 P CA -0.149 63.077 63.100 0.209 0.000 0.793 87 P CB 0.818 32.595 31.700 0.128 0.000 0.984 88 S N -0.614 115.179 115.700 0.154 0.000 2.576 88 S HA 0.025 4.409 4.470 -0.143 0.000 0.272 88 S C 1.235 175.879 174.600 0.073 0.000 1.352 88 S CA 0.049 58.321 58.200 0.119 0.000 1.021 88 S CB -0.381 62.900 63.200 0.136 0.000 0.887 88 S HN 0.496 nan 8.310 nan 0.000 0.542 89 T N 1.788 116.374 114.554 0.054 0.000 2.951 89 T HA 0.032 4.296 4.350 -0.143 0.000 0.268 89 T C 2.103 176.810 174.700 0.011 0.000 1.073 89 T CA 1.099 63.215 62.100 0.027 0.000 1.134 89 T CB -0.711 68.170 68.868 0.021 0.000 0.884 89 T HN 0.807 nan 8.240 nan 0.000 0.479 90 A N 0.513 123.340 122.820 0.011 0.000 1.933 90 A HA -0.123 4.111 4.320 -0.143 0.000 0.218 90 A C 2.632 180.210 177.584 -0.009 0.000 1.175 90 A CA 1.318 53.340 52.037 -0.025 0.000 0.628 90 A CB -1.234 17.731 19.000 -0.058 0.000 0.814 90 A HN 0.615 nan 8.150 nan 0.000 0.444 91 C N -0.810 118.507 119.300 0.027 0.000 2.446 91 C HA 0.020 4.394 4.460 -0.143 0.000 0.277 91 C C 2.640 177.640 174.990 0.017 0.000 1.275 91 C CA 0.855 59.893 59.018 0.034 0.000 1.727 91 C CB -1.390 26.389 27.740 0.065 0.000 2.010 91 C HN 0.627 nan 8.230 nan 0.000 0.486 92 L N 0.206 121.437 121.223 0.014 0.000 2.046 92 L HA -0.122 4.132 4.340 -0.143 0.000 0.208 92 L C 2.555 179.419 176.870 -0.010 0.000 1.077 92 L CA 1.213 56.055 54.840 0.003 0.000 0.747 92 L CB -0.840 41.221 42.059 0.003 0.000 0.896 92 L HN 0.194 nan 8.230 nan 0.000 0.432 93 V N -0.346 119.556 119.914 -0.020 0.000 2.358 93 V HA -0.290 3.744 4.120 -0.143 0.000 0.246 93 V C 2.533 178.603 176.094 -0.040 0.000 1.047 93 V CA 1.729 64.005 62.300 -0.040 0.000 1.035 93 V CB -0.567 31.224 31.823 -0.053 0.000 0.658 93 V HN 0.536 nan 8.190 nan 0.000 0.452 94 Q N 0.135 119.917 119.800 -0.031 0.000 2.096 94 Q HA -0.252 4.002 4.340 -0.143 0.000 0.204 94 Q C 2.263 178.252 176.000 -0.018 0.000 0.982 94 Q CA 2.220 58.007 55.803 -0.026 0.000 0.850 94 Q CB -0.219 28.510 28.738 -0.014 0.000 0.901 94 Q HN 0.624 nan 8.270 nan 0.000 0.422 95 A N 0.746 123.560 122.820 -0.011 0.000 1.902 95 A HA -0.197 4.036 4.320 -0.143 0.000 0.217 95 A C 1.995 179.571 177.584 -0.013 0.000 1.181 95 A CA 1.411 53.444 52.037 -0.007 0.000 0.623 95 A CB -0.469 18.531 19.000 -0.001 0.000 0.818 95 A HN 0.402 nan 8.150 nan 0.000 0.443 96 Q N -0.398 119.389 119.800 -0.020 0.000 2.224 96 Q HA -0.007 4.247 4.340 -0.143 0.000 0.203 96 Q C 1.884 177.863 176.000 -0.035 0.000 0.970 96 Q CA 1.003 56.791 55.803 -0.027 0.000 0.865 96 Q CB -0.326 28.389 28.738 -0.039 0.000 0.922 96 Q HN 0.727 nan 8.270 nan 0.000 0.445 97 L N -0.027 121.173 121.223 -0.039 0.000 2.509 97 L HA 0.067 4.320 4.340 -0.143 0.000 0.222 97 L C 0.371 177.225 176.870 -0.027 0.000 1.123 97 L CA 0.064 54.880 54.840 -0.040 0.000 0.856 97 L CB 0.054 42.085 42.059 -0.047 0.000 0.985 97 L HN 0.106 nan 8.230 nan 0.000 0.456 98 K N 0.100 120.488 120.400 -0.020 0.000 3.125 98 K HA -0.184 4.050 4.320 -0.143 0.000 0.268 98 K C 0.270 176.862 176.600 -0.012 0.000 1.078 98 K CA 0.444 56.723 56.287 -0.013 0.000 0.775 98 K CB -1.480 31.013 32.500 -0.011 0.000 1.253 98 K HN 0.342 nan 8.250 nan 0.000 0.486 99 A N 1.808 124.619 122.820 -0.015 0.000 3.126 99 A HA 0.130 4.364 4.320 -0.143 0.000 0.268 99 A C 0.213 177.794 177.584 -0.004 0.000 1.605 99 A CA -0.280 51.749 52.037 -0.013 0.000 1.305 99 A CB -0.013 18.974 19.000 -0.023 0.000 1.160 99 A HN 0.224 nan 8.150 nan 0.000 0.609 100 K N 0.268 120.667 120.400 -0.001 0.000 2.530 100 K HA 0.177 4.411 4.320 -0.143 0.000 0.280 100 K C 1.350 177.955 176.600 0.009 0.000 1.004 100 K CA 1.033 57.322 56.287 0.004 0.000 1.071 100 K CB 0.223 32.725 32.500 0.003 0.000 0.876 100 K HN 1.042 nan 8.250 nan 0.000 0.487 101 G N 1.419 110.227 108.800 0.013 0.000 2.205 101 G HA2 -0.284 3.590 3.960 -0.143 0.000 0.269 101 G HA3 -0.284 3.590 3.960 -0.143 0.000 0.269 101 G C 0.255 175.173 174.900 0.030 0.000 0.977 101 G CA 0.288 45.398 45.100 0.017 0.000 0.652 101 G HN 0.441 nan 8.290 nan 0.000 0.539 102 V N 1.669 121.603 119.914 0.032 0.000 2.521 102 V HA 0.221 4.255 4.120 -0.143 0.000 0.286 102 V C 1.021 177.178 176.094 0.105 0.000 1.034 102 V CA -0.962 61.368 62.300 0.051 0.000 1.045 102 V CB 0.596 32.428 31.823 0.014 0.000 0.974 102 V HN 0.303 nan 8.190 nan 0.000 0.480 103 Y N 4.847 125.127 120.300 -0.034 0.000 2.916 103 Y HA 0.242 4.701 4.550 -0.152 0.000 0.344 103 Y C 0.372 176.236 175.900 -0.060 0.000 1.282 103 Y CA 0.203 58.290 58.100 -0.021 0.000 1.604 103 Y CB -0.388 38.047 38.460 -0.043 0.000 1.207 103 Y HN 0.785 nan 8.280 nan 0.000 0.561 104 A N 7.806 130.814 122.820 0.313 0.000 2.547 104 A HA 0.781 5.015 4.320 -0.143 0.000 0.297 104 A C -1.704 175.985 177.584 0.176 0.000 1.056 104 A CA -0.407 51.649 52.037 0.032 0.000 0.688 104 A CB 1.027 20.023 19.000 -0.006 0.000 1.282 104 A HN 0.915 nan 8.150 nan 0.000 0.400 105 F N -0.482 119.463 119.950 -0.009 0.000 2.741 105 F HA 0.754 5.199 4.527 -0.137 0.000 0.311 105 F C -1.450 174.347 175.800 -0.006 0.000 1.149 105 F CA -1.124 56.886 58.000 0.016 0.000 0.930 105 F CB 0.667 39.693 39.000 0.044 0.000 1.312 105 F HN 0.379 nan 8.300 nan 0.000 0.450 106 D N 1.849 122.430 120.400 0.302 0.000 2.326 106 D HA 0.711 5.265 4.640 -0.143 0.000 0.251 106 D C -0.380 176.101 176.300 0.301 0.000 1.023 106 D CA -0.062 54.051 54.000 0.189 0.000 0.966 106 D CB 2.303 43.177 40.800 0.122 0.000 1.156 106 D HN 0.846 nan 8.370 nan 0.000 0.494 107 I N -3.132 117.555 120.570 0.195 0.000 2.865 107 I HA 0.589 4.673 4.170 -0.143 0.000 0.302 107 I C -1.037 175.143 176.117 0.104 0.000 1.140 107 I CA -0.729 60.684 61.300 0.187 0.000 1.021 107 I CB 2.394 40.533 38.000 0.232 0.000 1.233 107 I HN -0.020 nan 8.210 nan 0.000 0.427 108 S N 3.685 119.435 115.700 0.082 0.000 2.498 108 S HA 0.816 5.200 4.470 -0.143 0.000 0.317 108 S C 0.200 174.795 174.600 -0.009 0.000 1.090 108 S CA -0.154 58.065 58.200 0.032 0.000 1.089 108 S CB 1.554 64.772 63.200 0.031 0.000 0.997 108 S HN 0.960 nan 8.310 nan 0.000 0.470 109 A N 1.746 124.510 122.820 -0.093 0.000 2.449 109 A HA 0.735 4.968 4.320 -0.143 0.000 0.238 109 A C 0.739 178.176 177.584 -0.246 0.000 1.009 109 A CA 0.382 52.258 52.037 -0.269 0.000 1.136 109 A CB -0.883 17.739 19.000 -0.630 0.000 1.152 109 A HN 1.770 nan 8.150 nan 0.000 0.469 110 A N -0.955 121.788 122.820 -0.128 0.000 5.481 110 A HA -0.395 3.839 4.320 -0.143 0.000 0.318 110 A C 1.791 179.301 177.584 -0.124 0.000 1.837 110 A CA 1.623 53.599 52.037 -0.102 0.000 0.717 110 A CB -2.099 16.850 19.000 -0.085 0.000 1.349 110 A HN 1.507 nan 8.150 nan 0.000 0.388 111 C N -0.337 118.869 119.300 -0.156 0.000 2.419 111 C HA 0.126 4.500 4.460 -0.143 0.000 0.283 111 C C 2.799 177.622 174.990 -0.279 0.000 1.373 111 C CA 1.348 60.192 59.018 -0.289 0.000 1.781 111 C CB -1.473 25.945 27.740 -0.536 0.000 1.886 111 C HN 0.694 nan 8.230 nan 0.000 0.520 112 S N 0.580 116.135 115.700 -0.242 0.000 2.593 112 S HA 0.118 4.502 4.470 -0.143 0.000 0.217 112 S C 1.976 176.450 174.600 -0.210 0.000 0.966 112 S CA 0.592 58.658 58.200 -0.224 0.000 0.914 112 S CB -0.142 62.829 63.200 -0.382 0.000 0.776 112 S HN 0.765 nan 8.310 nan 0.000 0.523 113 G N 1.401 110.113 108.800 -0.146 0.000 2.513 113 G HA2 -0.279 3.595 3.960 -0.143 0.000 0.219 113 G HA3 -0.279 3.595 3.960 -0.143 0.000 0.219 113 G C 1.136 176.089 174.900 0.089 0.000 1.160 113 G CA 0.862 45.941 45.100 -0.036 0.000 0.767 113 G HN 0.554 nan 8.290 nan 0.000 0.571 114 F N 2.367 122.325 119.950 0.013 0.000 2.113 114 F HA -0.015 4.426 4.527 -0.144 0.000 0.297 114 F C 2.606 178.451 175.800 0.075 0.000 1.103 114 F CA 1.500 59.523 58.000 0.040 0.000 1.248 114 F CB -0.284 38.739 39.000 0.037 0.000 0.999 114 F HN 0.251 nan 8.300 nan 0.000 0.475 115 I N -2.514 118.072 120.570 0.027 0.000 2.493 115 I HA -0.239 3.845 4.170 -0.143 0.000 0.254 115 I C 1.943 178.070 176.117 0.016 0.000 1.160 115 I CA 1.269 62.547 61.300 -0.036 0.000 1.445 115 I CB -1.183 36.893 38.000 0.127 0.000 1.086 115 I HN 0.054 nan 8.210 nan 0.000 0.433 116 Y N 2.145 122.376 120.300 -0.115 0.000 2.163 116 Y HA -0.044 4.418 4.550 -0.148 0.000 0.288 116 Y C 2.974 178.805 175.900 -0.115 0.000 1.136 116 Y CA 1.128 59.173 58.100 -0.092 0.000 1.147 116 Y CB -0.912 37.521 38.460 -0.044 0.000 0.987 116 Y HN 0.212 nan 8.280 nan 0.000 0.509 117 A N -0.455 122.380 122.820 0.024 0.000 1.902 117 A HA -0.189 4.045 4.320 -0.143 0.000 0.217 117 A C 2.220 179.683 177.584 -0.202 0.000 1.181 117 A CA 1.731 53.720 52.037 -0.081 0.000 0.623 117 A CB -1.116 17.820 19.000 -0.106 0.000 0.818 117 A HN 0.415 nan 8.150 nan 0.000 0.443 118 L N 0.185 121.173 121.223 -0.392 0.000 2.093 118 L HA -0.119 4.134 4.340 -0.143 0.000 0.208 118 L C 1.844 178.604 176.870 -0.184 0.000 1.085 118 L CA 2.691 57.304 54.840 -0.378 0.000 0.755 118 L CB -0.691 41.019 42.059 -0.582 0.000 0.904 118 L HN 0.457 nan 8.230 nan 0.000 0.435 119 D N -0.692 119.617 120.400 -0.152 0.000 2.144 119 D HA -0.190 4.364 4.640 -0.143 0.000 0.200 119 D C 2.166 178.425 176.300 -0.069 0.000 0.978 119 D CA 1.507 55.438 54.000 -0.115 0.000 0.833 119 D CB -0.071 40.635 40.800 -0.157 0.000 0.961 119 D HN 0.483 nan 8.370 nan 0.000 0.470 120 I N 0.366 120.916 120.570 -0.033 0.000 2.179 120 I HA -0.230 3.853 4.170 -0.143 0.000 0.242 120 I C 2.503 178.718 176.117 0.163 0.000 1.088 120 I CA 1.010 62.360 61.300 0.082 0.000 1.357 120 I CB -0.404 37.688 38.000 0.154 0.000 1.051 120 I HN 0.028 nan 8.210 nan 0.000 0.409 121 A N 0.638 123.486 122.820 0.046 0.000 1.917 121 A HA -0.342 3.892 4.320 -0.143 0.000 0.219 121 A C 1.990 179.617 177.584 0.072 0.000 1.182 121 A CA 2.536 54.591 52.037 0.029 0.000 0.633 121 A CB -0.895 18.061 19.000 -0.075 0.000 0.819 121 A HN 0.506 nan 8.150 nan 0.000 0.448 122 D N -0.759 119.650 120.400 0.015 0.000 2.144 122 D HA -0.100 4.454 4.640 -0.143 0.000 0.199 122 D C 2.036 178.343 176.300 0.011 0.000 0.984 122 D CA 1.610 55.611 54.000 0.002 0.000 0.834 122 D CB -0.015 40.766 40.800 -0.031 0.000 0.955 122 D HN 0.353 nan 8.370 nan 0.000 0.465 123 S N -0.992 114.713 115.700 0.009 0.000 2.383 123 S HA -0.086 4.298 4.470 -0.143 0.000 0.227 123 S C 1.654 176.205 174.600 -0.081 0.000 1.026 123 S CA 0.571 58.735 58.200 -0.060 0.000 0.981 123 S CB -0.430 62.704 63.200 -0.110 0.000 0.818 123 S HN 0.311 nan 8.310 nan 0.000 0.472 124 F N 1.395 121.327 119.950 -0.031 0.000 2.186 124 F HA 0.054 4.492 4.527 -0.148 0.000 0.299 124 F C 1.993 177.785 175.800 -0.015 0.000 1.090 124 F CA 0.825 58.817 58.000 -0.014 0.000 1.307 124 F CB -0.303 38.684 39.000 -0.021 0.000 1.019 124 F HN 0.156 nan 8.300 nan 0.000 0.489 125 I N -0.446 120.211 120.570 0.144 0.000 2.286 125 I HA -0.225 3.858 4.170 -0.143 0.000 0.245 125 I C 2.110 178.245 176.117 0.029 0.000 1.104 125 I CA 0.959 62.303 61.300 0.073 0.000 1.397 125 I CB -0.335 37.690 38.000 0.042 0.000 1.072 125 I HN -0.060 nan 8.210 nan 0.000 0.417 126 K N 0.780 121.183 120.400 0.005 0.000 2.362 126 K HA -0.037 4.197 4.320 -0.143 0.000 0.200 126 K C 1.944 178.525 176.600 -0.031 0.000 1.046 126 K CA 1.285 57.561 56.287 -0.018 0.000 0.952 126 K CB -0.298 32.183 32.500 -0.032 0.000 0.753 126 K HN 0.395 nan 8.250 nan 0.000 0.466 127 S N -0.953 114.721 115.700 -0.043 0.000 2.575 127 S HA 0.167 4.550 4.470 -0.143 0.000 0.215 127 S C 1.315 175.901 174.600 -0.023 0.000 0.966 127 S CA 0.373 58.537 58.200 -0.061 0.000 0.911 127 S CB 0.177 63.297 63.200 -0.133 0.000 0.780 127 S HN 0.333 nan 8.310 nan 0.000 0.514 128 G N 1.838 110.642 108.800 0.007 0.000 2.153 128 G HA2 -0.307 3.567 3.960 -0.143 0.000 0.252 128 G HA3 -0.307 3.567 3.960 -0.143 0.000 0.252 128 G C 0.643 175.576 174.900 0.056 0.000 0.994 128 G CA 0.660 45.776 45.100 0.026 0.000 0.698 128 G HN 0.580 nan 8.290 nan 0.000 0.521 129 K N -0.302 120.153 120.400 0.091 0.000 2.356 129 K HA 0.550 4.784 4.320 -0.143 0.000 0.195 129 K C 1.046 177.793 176.600 0.244 0.000 1.037 129 K CA 0.953 57.344 56.287 0.173 0.000 1.014 129 K CB 0.549 33.167 32.500 0.197 0.000 0.815 129 K HN 0.781 nan 8.250 nan 0.000 0.507 130 A N 0.627 123.572 122.820 0.208 0.000 2.587 130 A HA 0.399 4.632 4.320 -0.143 0.000 0.293 130 A C -0.264 177.368 177.584 0.080 0.000 1.087 130 A CA -0.671 51.452 52.037 0.143 0.000 0.692 130 A CB 1.780 20.858 19.000 0.130 0.000 1.291 130 A HN -0.004 nan 8.150 nan 0.000 0.407 131 K N -0.012 120.412 120.400 0.041 0.000 2.362 131 K HA 0.187 4.421 4.320 -0.143 0.000 0.203 131 K C -0.337 176.264 176.600 0.002 0.000 1.198 131 K CA 0.416 56.715 56.287 0.022 0.000 0.908 131 K CB 0.315 32.825 32.500 0.017 0.000 1.236 131 K HN 0.767 nan 8.250 nan 0.000 0.487 132 N N 0.924 119.618 118.700 -0.009 0.000 2.407 132 N HA 0.288 4.942 4.740 -0.143 0.000 0.277 132 N C -1.749 173.729 175.510 -0.053 0.000 0.995 132 N CA -0.661 52.373 53.050 -0.026 0.000 0.903 132 N CB 2.570 41.044 38.487 -0.022 0.000 1.218 132 N HN -0.166 nan 8.380 nan 0.000 0.487 133 V N 2.351 122.226 119.914 -0.065 0.000 2.656 133 V HA 0.407 4.441 4.120 -0.143 0.000 0.307 133 V C -0.735 175.301 176.094 -0.097 0.000 1.051 133 V CA -0.847 61.385 62.300 -0.113 0.000 0.893 133 V CB 1.928 33.671 31.823 -0.133 0.000 0.999 133 V HN 0.451 nan 8.190 nan 0.000 0.426 134 L N 5.866 127.014 121.223 -0.124 0.000 2.272 134 L HA 0.735 4.988 4.340 -0.143 0.000 0.289 134 L C -0.622 176.182 176.870 -0.110 0.000 1.032 134 L CA 0.106 54.892 54.840 -0.092 0.000 0.810 134 L CB 1.544 43.548 42.059 -0.092 0.000 1.205 134 L HN 0.467 nan 8.230 nan 0.000 0.422 135 V N 6.991 126.882 119.914 -0.038 0.000 2.378 135 V HA 0.502 4.536 4.120 -0.143 0.000 0.288 135 V C 0.040 176.204 176.094 0.116 0.000 1.016 135 V CA -0.399 61.895 62.300 -0.011 0.000 0.840 135 V CB 1.321 33.122 31.823 -0.037 0.000 0.994 135 V HN 0.629 nan 8.190 nan 0.000 0.431 136 I N 3.445 124.054 120.570 0.066 0.000 2.474 136 I HA 0.728 4.812 4.170 -0.143 0.000 0.294 136 I C 0.597 176.794 176.117 0.133 0.000 1.005 136 I CA -0.493 60.856 61.300 0.081 0.000 1.113 136 I CB 2.207 40.205 38.000 -0.003 0.000 1.289 136 I HN 0.703 nan 8.210 nan 0.000 0.436 137 G N 4.381 113.253 108.800 0.120 0.000 2.660 137 G HA2 0.731 4.605 3.960 -0.143 0.000 0.305 137 G HA3 0.731 4.605 3.960 -0.143 0.000 0.305 137 G C -1.055 173.866 174.900 0.035 0.000 1.329 137 G CA -0.357 44.811 45.100 0.112 0.000 1.000 137 G HN 0.756 nan 8.290 nan 0.000 0.514 138 A N 2.961 125.803 122.820 0.037 0.000 2.393 138 A HA 0.912 5.146 4.320 -0.143 0.000 0.306 138 A C -0.666 176.941 177.584 0.039 0.000 1.050 138 A CA -0.716 51.339 52.037 0.029 0.000 0.724 138 A CB 1.863 20.874 19.000 0.019 0.000 1.248 138 A HN 0.500 nan 8.150 nan 0.000 0.424 139 E N 1.075 121.304 120.200 0.050 0.000 2.321 139 E HA 0.283 4.547 4.350 -0.143 0.000 0.278 139 E C -1.382 175.262 176.600 0.073 0.000 0.902 139 E CA -0.574 55.857 56.400 0.052 0.000 0.758 139 E CB 2.485 32.215 29.700 0.051 0.000 1.213 139 E HN 0.618 nan 8.360 nan 0.000 0.426 140 K N 3.692 124.133 120.400 0.068 0.000 2.961 140 K HA 0.289 4.523 4.320 -0.143 0.000 0.187 140 K C 0.776 177.428 176.600 0.087 0.000 1.110 140 K CA -0.053 56.290 56.287 0.094 0.000 0.968 140 K CB -0.140 32.413 32.500 0.087 0.000 1.287 140 K HN 0.450 nan 8.250 nan 0.000 0.578 141 L N 0.428 121.698 121.223 0.078 0.000 2.189 141 L HA -0.235 4.019 4.340 -0.143 0.000 0.214 141 L C 2.113 179.037 176.870 0.091 0.000 1.097 141 L CA 1.545 56.401 54.840 0.026 0.000 0.764 141 L CB -0.691 41.366 42.059 -0.003 0.000 0.900 141 L HN 0.528 nan 8.230 nan 0.000 0.436 142 S N 0.237 116.074 115.700 0.229 0.000 2.440 142 S HA -0.249 4.135 4.470 -0.143 0.000 0.240 142 S C 1.639 176.469 174.600 0.384 0.000 1.014 142 S CA 1.437 59.897 58.200 0.434 0.000 0.980 142 S CB -0.501 62.989 63.200 0.482 0.000 0.775 142 S HN 0.760 nan 8.310 nan 0.000 0.499 143 E N 1.199 121.522 120.200 0.205 0.000 2.371 143 E HA 0.242 4.506 4.350 -0.143 0.000 0.194 143 E C 1.631 178.266 176.600 0.058 0.000 1.012 143 E CA 0.631 57.120 56.400 0.150 0.000 0.860 143 E CB -0.224 29.522 29.700 0.077 0.000 0.811 143 E HN 0.629 nan 8.360 nan 0.000 0.502 144 A N 1.076 123.901 122.820 0.008 0.000 2.348 144 A HA 0.271 4.505 4.320 -0.143 0.000 0.224 144 A C 0.611 178.201 177.584 0.010 0.000 1.227 144 A CA -0.307 51.681 52.037 -0.081 0.000 0.885 144 A CB 0.503 19.422 19.000 -0.134 0.000 0.933 144 A HN 0.101 nan 8.150 nan 0.000 0.506 145 V N 1.743 121.641 119.914 -0.026 0.000 2.498 145 V HA 0.155 4.189 4.120 -0.143 0.000 0.279 145 V C -0.309 175.609 176.094 -0.294 0.000 1.048 145 V CA -0.618 61.527 62.300 -0.258 0.000 0.967 145 V CB 1.475 32.870 31.823 -0.713 0.000 0.988 145 V HN 0.406 nan 8.190 nan 0.000 0.473 146 D N 4.093 124.319 120.400 -0.290 0.000 2.402 146 D HA 0.080 4.634 4.640 -0.143 0.000 0.235 146 D C 0.430 176.524 176.300 -0.344 0.000 1.226 146 D CA -0.291 53.451 54.000 -0.430 0.000 0.918 146 D CB 0.480 41.015 40.800 -0.441 0.000 1.043 146 D HN 0.565 nan 8.370 nan 0.000 0.506 147 W N 2.399 123.689 121.300 -0.017 0.000 3.096 147 W HA 0.061 4.635 4.660 -0.144 0.000 0.241 147 W C 1.539 178.051 176.519 -0.012 0.000 1.316 147 W CA -0.201 57.153 57.345 0.014 0.000 1.520 147 W CB 0.329 29.813 29.460 0.039 0.000 1.128 147 W HN 0.468 nan 8.180 nan 0.000 0.707 148 E N -0.691 119.555 120.200 0.076 0.000 2.489 148 E HA -0.043 4.221 4.350 -0.143 0.000 0.204 148 E C -0.076 176.524 176.600 -0.000 0.000 1.006 148 E CA 0.051 56.476 56.400 0.041 0.000 0.936 148 E CB 0.243 29.942 29.700 -0.003 0.000 1.002 148 E HN -0.018 nan 8.360 nan 0.000 0.488 149 D N 1.238 121.616 120.400 -0.036 0.000 2.485 149 D HA 0.029 4.583 4.640 -0.143 0.000 0.221 149 D C 1.066 177.356 176.300 -0.016 0.000 1.112 149 D CA -0.378 53.598 54.000 -0.041 0.000 0.911 149 D CB 0.447 41.202 40.800 -0.075 0.000 1.019 149 D HN 0.014 nan 8.370 nan 0.000 0.516 150 R N 1.711 122.214 120.500 0.005 0.000 2.341 150 R HA -0.100 4.154 4.340 -0.143 0.000 0.213 150 R C 1.430 177.746 176.300 0.026 0.000 1.082 150 R CA 1.034 57.147 56.100 0.022 0.000 1.017 150 R CB -0.185 30.117 30.300 0.004 0.000 0.860 150 R HN 0.233 nan 8.270 nan 0.000 0.473 151 S N 0.097 115.805 115.700 0.012 0.000 2.414 151 S HA -0.071 4.313 4.470 -0.143 0.000 0.227 151 S C 1.731 176.340 174.600 0.015 0.000 1.022 151 S CA 1.266 59.484 58.200 0.030 0.000 0.958 151 S CB 0.006 63.218 63.200 0.021 0.000 0.797 151 S HN 0.687 nan 8.310 nan 0.000 0.493 152 T N -1.811 112.740 114.554 -0.006 0.000 2.989 152 T HA 0.041 4.305 4.350 -0.143 0.000 0.250 152 T C 2.089 176.755 174.700 -0.057 0.000 0.981 152 T CA 0.621 62.721 62.100 0.000 0.000 0.980 152 T CB -0.995 67.938 68.868 0.108 0.000 1.133 152 T HN 0.568 nan 8.240 nan 0.000 0.489 153 C N 2.756 121.990 119.300 -0.109 0.000 2.430 153 C HA 0.177 4.551 4.460 -0.143 0.000 0.288 153 C C 2.319 177.247 174.990 -0.105 0.000 1.448 153 C CA 0.152 59.009 59.018 -0.268 0.000 1.784 153 C CB -1.948 25.614 27.740 -0.296 0.000 1.776 153 C HN 0.547 nan 8.230 nan 0.000 0.547 154 V N -1.614 118.273 119.914 -0.046 0.000 3.649 154 V HA 0.294 4.328 4.120 -0.143 0.000 0.275 154 V C 1.717 177.740 176.094 -0.119 0.000 1.281 154 V CA 0.938 63.238 62.300 0.000 0.000 1.143 154 V CB -0.815 31.028 31.823 0.033 0.000 0.892 154 V HN 0.583 nan 8.190 nan 0.000 0.441 155 L N -1.383 119.636 121.223 -0.339 0.000 2.463 155 L HA 0.437 4.691 4.340 -0.143 0.000 0.219 155 L C 0.577 177.074 176.870 -0.622 0.000 1.088 155 L CA 0.305 54.791 54.840 -0.590 0.000 0.849 155 L CB -0.064 41.410 42.059 -0.975 0.000 1.012 155 L HN 0.238 nan 8.230 nan 0.000 0.468 156 F N 0.013 119.971 119.950 0.012 0.000 2.470 156 F HA 0.714 5.157 4.527 -0.140 0.000 0.329 156 F C 0.765 176.632 175.800 0.113 0.000 1.072 156 F CA -1.033 56.993 58.000 0.043 0.000 0.989 156 F CB 1.254 40.254 39.000 0.001 0.000 1.193 156 F HN -0.219 nan 8.300 nan 0.000 0.481 157 G N 0.155 109.153 108.800 0.329 0.000 2.725 157 G HA2 0.578 4.452 3.960 -0.143 0.000 0.288 157 G HA3 0.578 4.452 3.960 -0.143 0.000 0.288 157 G C -1.914 173.118 174.900 0.219 0.000 1.399 157 G CA -0.768 44.489 45.100 0.262 0.000 0.859 157 G HN 0.409 nan 8.290 nan 0.000 0.479 158 D N -1.127 119.383 120.400 0.183 0.000 2.392 158 D HA 0.784 5.337 4.640 -0.143 0.000 0.246 158 D C 0.473 176.829 176.300 0.092 0.000 1.013 158 D CA 0.521 54.607 54.000 0.143 0.000 0.993 158 D CB 1.911 42.805 40.800 0.156 0.000 1.219 158 D HN 1.058 nan 8.370 nan 0.000 0.538 159 G N -1.329 107.520 108.800 0.082 0.000 2.361 159 G HA2 0.576 4.450 3.960 -0.143 0.000 0.305 159 G HA3 0.576 4.450 3.960 -0.143 0.000 0.305 159 G C -1.991 172.931 174.900 0.037 0.000 1.367 159 G CA -0.178 44.944 45.100 0.036 0.000 0.951 159 G HN 0.665 nan 8.290 nan 0.000 0.615 160 A N -1.121 121.709 122.820 0.016 0.000 2.515 160 A HA 1.051 5.285 4.320 -0.143 0.000 0.298 160 A C 0.018 177.558 177.584 -0.074 0.000 1.059 160 A CA 0.274 52.309 52.037 -0.003 0.000 0.698 160 A CB 1.871 20.894 19.000 0.038 0.000 1.289 160 A HN 2.398 nan 8.150 nan 0.000 0.404 161 G N -0.504 108.233 108.800 -0.104 0.000 2.620 161 G HA2 0.871 4.745 3.960 -0.143 0.000 0.301 161 G HA3 0.871 4.745 3.960 -0.143 0.000 0.301 161 G C -0.751 174.066 174.900 -0.139 0.000 1.347 161 G CA 0.058 45.055 45.100 -0.173 0.000 0.971 161 G HN 1.916 nan 8.290 nan 0.000 0.488 162 A N -0.143 122.594 122.820 -0.138 0.000 2.572 162 A HA 0.914 5.148 4.320 -0.143 0.000 0.295 162 A C -0.765 176.812 177.584 -0.012 0.000 1.072 162 A CA -0.257 51.754 52.037 -0.043 0.000 0.691 162 A CB 1.839 20.810 19.000 -0.049 0.000 1.291 162 A HN 2.267 nan 8.150 nan 0.000 0.404 163 V N -1.074 118.896 119.914 0.092 0.000 2.925 163 V HA 0.889 4.923 4.120 -0.143 0.000 0.311 163 V C -1.123 175.015 176.094 0.073 0.000 1.104 163 V CA -0.756 61.610 62.300 0.110 0.000 0.954 163 V CB 1.495 33.458 31.823 0.233 0.000 1.022 163 V HN 0.924 nan 8.190 nan 0.000 0.427 164 V N 4.639 124.581 119.914 0.048 0.000 2.384 164 V HA 0.699 4.733 4.120 -0.143 0.000 0.287 164 V C 0.101 176.206 176.094 0.018 0.000 1.020 164 V CA -0.133 62.176 62.300 0.015 0.000 0.850 164 V CB 1.558 33.382 31.823 0.001 0.000 0.987 164 V HN 1.153 nan 8.190 nan 0.000 0.436 165 V N 2.109 122.024 119.914 0.001 0.000 2.815 165 V HA 0.966 5.000 4.120 -0.143 0.000 0.314 165 V C -0.314 175.771 176.094 -0.015 0.000 1.064 165 V CA -0.279 62.019 62.300 -0.003 0.000 0.952 165 V CB 1.878 33.699 31.823 -0.003 0.000 1.020 165 V HN 0.827 nan 8.190 nan 0.000 0.439 166 T N 1.738 116.282 114.554 -0.017 0.000 2.841 166 T HA 0.478 4.742 4.350 -0.143 0.000 0.296 166 T C -0.912 173.779 174.700 -0.015 0.000 1.166 166 T CA -0.866 61.224 62.100 -0.016 0.000 1.007 166 T CB 2.038 70.895 68.868 -0.018 0.000 1.253 166 T HN 1.087 nan 8.240 nan 0.000 0.511 167 R N 2.105 122.600 120.500 -0.009 0.000 2.196 167 R HA 0.544 4.797 4.340 -0.143 0.000 0.340 167 R C -0.014 176.277 176.300 -0.015 0.000 1.043 167 R CA -0.335 55.760 56.100 -0.009 0.000 0.883 167 R CB 0.243 30.543 30.300 0.000 0.000 1.078 167 R HN 0.720 nan 8.270 nan 0.000 0.462 168 S N 2.526 118.212 115.700 -0.022 0.000 2.690 168 S HA 0.300 4.684 4.470 -0.143 0.000 0.291 168 S C 0.197 174.784 174.600 -0.022 0.000 1.138 168 S CA -0.869 57.315 58.200 -0.027 0.000 1.013 168 S CB 1.829 65.004 63.200 -0.042 0.000 1.053 168 S HN 0.643 nan 8.310 nan 0.000 0.539 169 E N 0.777 120.964 120.200 -0.021 0.000 2.476 169 E HA 0.158 4.422 4.350 -0.143 0.000 0.196 169 E C -0.227 176.362 176.600 -0.019 0.000 1.029 169 E CA 0.083 56.473 56.400 -0.017 0.000 0.896 169 E CB -0.093 29.599 29.700 -0.013 0.000 1.012 169 E HN 0.847 nan 8.360 nan 0.000 0.475 170 D N -0.477 119.907 120.400 -0.025 0.000 2.511 170 D HA 0.132 4.686 4.640 -0.143 0.000 0.283 170 D C 0.855 177.140 176.300 -0.025 0.000 1.198 170 D CA -0.496 53.488 54.000 -0.026 0.000 1.097 170 D CB 0.517 41.296 40.800 -0.034 0.000 1.160 170 D HN -0.290 nan 8.370 nan 0.000 0.589 171 K N -0.885 119.501 120.400 -0.024 0.000 2.400 171 K HA 0.178 4.412 4.320 -0.143 0.000 0.194 171 K C 0.065 176.652 176.600 -0.022 0.000 1.033 171 K CA -0.002 56.274 56.287 -0.018 0.000 1.021 171 K CB 0.161 32.656 32.500 -0.009 0.000 0.808 171 K HN 0.180 nan 8.250 nan 0.000 0.505 172 S N 1.886 117.561 115.700 -0.043 0.000 2.537 172 S HA 0.045 4.429 4.470 -0.143 0.000 0.286 172 S C -0.333 174.247 174.600 -0.034 0.000 1.299 172 S CA 0.078 58.244 58.200 -0.056 0.000 1.067 172 S CB 0.434 63.561 63.200 -0.122 0.000 0.864 172 S HN 0.237 nan 8.310 nan 0.000 0.494 173 D N 0.779 121.171 120.400 -0.013 0.000 2.728 173 D HA 0.217 4.771 4.640 -0.143 0.000 0.249 173 D C -1.246 175.060 176.300 0.010 0.000 1.225 173 D CA -0.562 53.434 54.000 -0.005 0.000 0.748 173 D CB 0.686 41.482 40.800 -0.008 0.000 1.326 173 D HN 0.353 nan 8.370 nan 0.000 0.426 174 I N 3.378 123.951 120.570 0.005 0.000 2.337 174 I HA 0.179 4.263 4.170 -0.143 0.000 0.291 174 I C 1.285 177.403 176.117 0.002 0.000 1.046 174 I CA -0.363 60.942 61.300 0.009 0.000 1.324 174 I CB 0.933 38.931 38.000 -0.003 0.000 1.409 174 I HN 0.404 nan 8.210 nan 0.000 0.494 175 L N 6.378 127.607 121.223 0.009 0.000 2.162 175 L HA 0.268 4.521 4.340 -0.143 0.000 0.205 175 L C 0.882 177.750 176.870 -0.003 0.000 1.086 175 L CA 0.392 55.235 54.840 0.005 0.000 0.778 175 L CB -0.312 41.756 42.059 0.014 0.000 0.928 175 L HN 0.710 nan 8.230 nan 0.000 0.446 176 A N -0.392 122.425 122.820 -0.004 0.000 2.605 176 A HA 0.629 4.863 4.320 -0.143 0.000 0.294 176 A C -0.630 176.940 177.584 -0.023 0.000 1.062 176 A CA -0.181 51.847 52.037 -0.016 0.000 0.682 176 A CB 1.397 20.393 19.000 -0.006 0.000 1.278 176 A HN 0.060 nan 8.150 nan 0.000 0.410 177 T N -0.961 113.563 114.554 -0.051 0.000 2.894 177 T HA 0.849 5.112 4.350 -0.143 0.000 0.309 177 T C -0.928 173.697 174.700 -0.124 0.000 1.208 177 T CA -0.732 61.324 62.100 -0.074 0.000 1.016 177 T CB 1.951 70.764 68.868 -0.092 0.000 1.192 177 T HN 1.276 nan 8.240 nan 0.000 0.491 178 R N 1.899 122.303 120.500 -0.160 0.000 2.542 178 R HA 0.614 4.868 4.340 -0.143 0.000 0.284 178 R C -1.592 174.479 176.300 -0.383 0.000 1.167 178 R CA -0.572 55.350 56.100 -0.298 0.000 1.000 178 R CB 1.237 31.397 30.300 -0.233 0.000 1.229 178 R HN 0.748 nan 8.270 nan 0.000 0.416 179 M N 4.268 123.535 119.600 -0.555 0.000 2.456 179 M HA 0.499 4.893 4.480 -0.143 0.000 0.324 179 M C -1.087 174.755 176.300 -0.763 0.000 1.124 179 M CA -0.762 54.224 55.300 -0.523 0.000 0.959 179 M CB 1.702 33.946 32.600 -0.594 0.000 1.692 179 M HN 0.543 nan 8.290 nan 0.000 0.444 180 Y N -0.247 119.687 120.300 -0.609 0.000 2.644 180 Y HA 0.844 5.308 4.550 -0.144 0.000 0.338 180 Y C -0.347 175.022 175.900 -0.885 0.000 1.119 180 Y CA -1.123 56.437 58.100 -0.902 0.000 1.060 180 Y CB 2.148 39.685 38.460 -1.539 0.000 1.294 180 Y HN 0.799 nan 8.280 nan 0.000 0.472 181 A N 1.065 123.607 122.820 -0.464 0.000 2.604 181 A HA 0.752 4.986 4.320 -0.143 0.000 0.295 181 A C -1.839 175.818 177.584 0.122 0.000 1.067 181 A CA -0.647 51.337 52.037 -0.088 0.000 0.683 181 A CB 2.021 21.062 19.000 0.069 0.000 1.281 181 A HN 0.548 nan 8.150 nan 0.000 0.407 182 E N 0.593 120.992 120.200 0.331 0.000 2.649 182 E HA 0.454 4.718 4.350 -0.143 0.000 0.310 182 E C 0.747 177.465 176.600 0.197 0.000 1.036 182 E CA 0.300 56.874 56.400 0.289 0.000 0.772 182 E CB 0.575 30.520 29.700 0.409 0.000 1.513 182 E HN 0.901 nan 8.360 nan 0.000 0.384 183 G N 1.610 110.489 108.800 0.132 0.000 2.509 183 G HA2 -0.223 3.651 3.960 -0.143 0.000 0.218 183 G HA3 -0.223 3.651 3.960 -0.143 0.000 0.218 183 G C 1.244 176.191 174.900 0.078 0.000 1.124 183 G CA 0.884 46.042 45.100 0.096 0.000 0.776 183 G HN 0.548 nan 8.290 nan 0.000 0.547 184 S N -0.175 115.572 115.700 0.079 0.000 2.515 184 S HA 0.164 4.548 4.470 -0.143 0.000 0.231 184 S C 1.640 176.275 174.600 0.059 0.000 0.987 184 S CA 0.220 58.455 58.200 0.058 0.000 0.936 184 S CB -0.106 63.126 63.200 0.053 0.000 0.766 184 S HN 0.245 nan 8.310 nan 0.000 0.528 185 L N 1.351 122.622 121.223 0.079 0.000 2.872 185 L HA 0.319 4.573 4.340 -0.143 0.000 0.245 185 L C 2.163 179.085 176.870 0.088 0.000 1.211 185 L CA 0.056 54.939 54.840 0.072 0.000 1.013 185 L CB -0.136 41.960 42.059 0.062 0.000 1.326 185 L HN 0.444 nan 8.230 nan 0.000 0.525 186 E N 1.844 122.094 120.200 0.085 0.000 2.070 186 E HA -0.311 3.953 4.350 -0.143 0.000 0.197 186 E C 1.693 178.388 176.600 0.159 0.000 1.004 186 E CA 2.203 58.663 56.400 0.099 0.000 0.805 186 E CB 0.034 29.762 29.700 0.048 0.000 0.744 186 E HN 0.723 nan 8.360 nan 0.000 0.451 187 E N 0.865 121.142 120.200 0.129 0.000 2.187 187 E HA -0.236 4.028 4.350 -0.143 0.000 0.199 187 E C 2.319 179.060 176.600 0.236 0.000 1.004 187 E CA 1.449 57.977 56.400 0.214 0.000 0.813 187 E CB -0.571 29.191 29.700 0.103 0.000 0.736 187 E HN 0.421 nan 8.360 nan 0.000 0.468 188 L N -0.236 121.071 121.223 0.139 0.000 2.191 188 L HA 0.001 4.255 4.340 -0.143 0.000 0.212 188 L C 0.760 177.676 176.870 0.076 0.000 1.103 188 L CA 0.412 55.307 54.840 0.092 0.000 0.769 188 L CB -0.037 42.058 42.059 0.060 0.000 0.908 188 L HN 0.248 nan 8.230 nan 0.000 0.438 189 L N 0.000 121.281 121.223 0.097 0.000 2.737 189 L HA 0.361 4.615 4.340 -0.143 0.000 0.261 189 L C -1.001 175.915 176.870 0.077 0.000 0.949 189 L CA -0.313 54.546 54.840 0.032 0.000 0.952 189 L CB 1.196 43.286 42.059 0.053 0.000 1.337 189 L HN 0.267 nan 8.230 nan 0.000 0.430 190 H N 3.030 122.118 119.070 0.031 0.000 2.932 190 H HA 0.941 5.410 4.556 -0.144 0.000 0.307 190 H C -1.481 173.854 175.328 0.012 0.000 1.391 190 H CA -0.481 55.577 56.048 0.018 0.000 1.130 190 H CB 0.925 30.701 29.762 0.024 0.000 1.836 190 H HN 0.698 nan 8.280 nan 0.000 0.522 191 A N 0.771 123.721 122.820 0.216 0.000 2.295 191 A HA 0.543 4.777 4.320 -0.143 0.000 0.318 191 A C -0.451 177.318 177.584 0.309 0.000 1.134 191 A CA -0.094 52.030 52.037 0.144 0.000 0.827 191 A CB 0.178 19.208 19.000 0.050 0.000 1.136 191 A HN 0.874 nan 8.150 nan 0.000 0.493 192 D N 0.204 120.731 120.400 0.211 0.000 2.507 192 D HA 0.147 4.701 4.640 -0.143 0.000 0.280 192 D C 0.640 177.005 176.300 0.109 0.000 1.219 192 D CA -0.578 53.544 54.000 0.204 0.000 1.085 192 D CB 0.189 41.112 40.800 0.204 0.000 1.134 192 D HN 0.310 nan 8.370 nan 0.000 0.583 193 N N -0.797 117.958 118.700 0.091 0.000 2.258 193 N HA -0.127 4.527 4.740 -0.143 0.000 0.187 193 N C 0.898 176.431 175.510 0.038 0.000 1.012 193 N CA 0.900 53.984 53.050 0.056 0.000 0.870 193 N CB -0.427 38.093 38.487 0.055 0.000 0.977 193 N HN 0.394 nan 8.380 nan 0.000 0.434 194 C N -0.538 118.793 119.300 0.052 0.000 2.855 194 C HA 0.414 4.787 4.460 -0.143 0.000 0.279 194 C C 1.633 176.494 174.990 -0.214 0.000 1.270 194 C CA -0.109 58.892 59.018 -0.029 0.000 1.702 194 C CB -0.599 27.192 27.740 0.085 0.000 1.949 194 C HN 0.604 nan 8.230 nan 0.000 0.618 195 G N 0.014 108.740 108.800 -0.123 0.000 2.159 195 G HA2 -0.264 3.610 3.960 -0.143 0.000 0.256 195 G HA3 -0.264 3.610 3.960 -0.143 0.000 0.256 195 G C -0.196 174.574 174.900 -0.216 0.000 0.977 195 G CA -0.163 44.834 45.100 -0.172 0.000 0.652 195 G HN 0.515 nan 8.290 nan 0.000 0.531 196 Y N 0.322 120.611 120.300 -0.018 0.000 2.319 196 Y HA 0.541 5.007 4.550 -0.140 0.000 0.328 196 Y C 1.585 177.433 175.900 -0.087 0.000 1.133 196 Y CA -0.890 57.176 58.100 -0.056 0.000 1.265 196 Y CB 0.553 38.989 38.460 -0.040 0.000 1.218 196 Y HN 0.172 nan 8.280 nan 0.000 0.508 197 I N 5.780 126.373 120.570 0.038 0.000 2.598 197 I HA 0.066 4.150 4.170 -0.143 0.000 0.284 197 I C 0.010 176.093 176.117 -0.058 0.000 1.140 197 I CA 0.248 61.501 61.300 -0.079 0.000 1.420 197 I CB 0.021 37.895 38.000 -0.210 0.000 1.387 197 I HN 0.402 nan 8.210 nan 0.000 0.553 198 R N 8.235 128.631 120.500 -0.174 0.000 2.744 198 R HA 0.777 5.031 4.340 -0.143 0.000 0.279 198 R C -0.683 175.470 176.300 -0.244 0.000 0.977 198 R CA -0.830 55.137 56.100 -0.221 0.000 0.906 198 R CB 2.299 32.387 30.300 -0.354 0.000 1.197 198 R HN 0.772 nan 8.270 nan 0.000 0.463 199 M N -0.998 118.540 119.600 -0.103 0.000 2.773 199 M HA 0.547 4.941 4.480 -0.143 0.000 0.270 199 M C -1.361 174.944 176.300 0.009 0.000 1.238 199 M CA -0.978 54.300 55.300 -0.036 0.000 0.832 199 M CB 2.694 35.317 32.600 0.038 0.000 1.672 199 M HN 0.206 nan 8.290 nan 0.000 0.480 200 K N 0.980 121.401 120.400 0.035 0.000 2.533 200 K HA 0.369 4.603 4.320 -0.143 0.000 0.207 200 K C 1.013 177.646 176.600 0.056 0.000 1.052 200 K CA -0.231 56.083 56.287 0.045 0.000 1.030 200 K CB 1.139 33.669 32.500 0.050 0.000 1.522 200 K HN 0.936 nan 8.250 nan 0.000 0.543 201 G N 2.235 111.070 108.800 0.059 0.000 2.624 201 G HA2 -0.344 3.530 3.960 -0.143 0.000 0.221 201 G HA3 -0.344 3.530 3.960 -0.143 0.000 0.221 201 G C 1.456 176.414 174.900 0.097 0.000 1.169 201 G CA 0.867 46.013 45.100 0.078 0.000 0.771 201 G HN 0.444 nan 8.290 nan 0.000 0.598 202 R N 0.290 120.827 120.500 0.061 0.000 2.070 202 R HA -0.058 4.196 4.340 -0.143 0.000 0.233 202 R C 2.601 178.943 176.300 0.071 0.000 1.137 202 R CA 1.616 57.739 56.100 0.040 0.000 0.945 202 R CB -0.513 29.788 30.300 0.002 0.000 0.845 202 R HN 0.378 nan 8.270 nan 0.000 0.430 203 E N 1.067 121.300 120.200 0.055 0.000 2.085 203 E HA -0.186 4.078 4.350 -0.143 0.000 0.194 203 E C 1.870 178.508 176.600 0.064 0.000 0.994 203 E CA 0.790 57.219 56.400 0.049 0.000 0.801 203 E CB -0.302 29.418 29.700 0.034 0.000 0.743 203 E HN 0.060 nan 8.360 nan 0.000 0.453 204 L N -0.051 121.216 121.223 0.073 0.000 2.012 204 L HA -0.152 4.102 4.340 -0.143 0.000 0.210 204 L C 2.026 178.945 176.870 0.082 0.000 1.073 204 L CA 1.576 56.452 54.840 0.060 0.000 0.748 204 L CB -0.619 41.481 42.059 0.067 0.000 0.891 204 L HN 0.142 nan 8.230 nan 0.000 0.431 205 F N 0.522 120.458 119.950 -0.022 0.000 2.091 205 F HA -0.288 4.154 4.527 -0.143 0.000 0.299 205 F C 2.591 178.368 175.800 -0.039 0.000 1.103 205 F CA 2.337 60.320 58.000 -0.028 0.000 1.228 205 F CB -0.448 38.534 39.000 -0.031 0.000 0.984 205 F HN 0.123 nan 8.300 nan 0.000 0.477 206 K N 0.155 120.746 120.400 0.319 0.000 1.991 206 K HA -0.177 4.056 4.320 -0.143 0.000 0.212 206 K C 2.026 178.645 176.600 0.031 0.000 1.049 206 K CA 2.241 58.636 56.287 0.179 0.000 0.932 206 K CB -0.696 31.858 32.500 0.089 0.000 0.717 206 K HN 0.215 nan 8.250 nan 0.000 0.441 207 V N 1.586 121.485 119.914 -0.025 0.000 2.324 207 V HA -0.298 3.736 4.120 -0.143 0.000 0.250 207 V C 2.535 178.515 176.094 -0.190 0.000 1.060 207 V CA 2.009 64.231 62.300 -0.130 0.000 1.042 207 V CB -0.903 30.832 31.823 -0.147 0.000 0.650 207 V HN 0.537 nan 8.190 nan 0.000 0.450 208 A N -0.003 122.727 122.820 -0.150 0.000 1.851 208 A HA -0.198 4.036 4.320 -0.143 0.000 0.216 208 A C 2.403 179.884 177.584 -0.172 0.000 1.195 208 A CA 2.453 54.385 52.037 -0.176 0.000 0.622 208 A CB -0.879 18.003 19.000 -0.197 0.000 0.831 208 A HN 0.337 nan 8.150 nan 0.000 0.444 209 V N 0.126 119.935 119.914 -0.175 0.000 2.255 209 V HA -0.275 3.759 4.120 -0.143 0.000 0.247 209 V C 2.686 178.737 176.094 -0.073 0.000 1.051 209 V CA 2.526 64.755 62.300 -0.119 0.000 1.018 209 V CB -0.932 30.849 31.823 -0.070 0.000 0.641 209 V HN 0.665 nan 8.190 nan 0.000 0.445 210 R N 0.880 121.335 120.500 -0.075 0.000 2.083 210 R HA -0.136 4.118 4.340 -0.143 0.000 0.237 210 R C 2.433 178.671 176.300 -0.103 0.000 1.137 210 R CA 2.300 58.357 56.100 -0.072 0.000 0.951 210 R CB -0.931 29.323 30.300 -0.078 0.000 0.851 210 R HN 0.506 nan 8.270 nan 0.000 0.434 211 S N 0.071 115.639 115.700 -0.220 0.000 2.355 211 S HA -0.112 4.272 4.470 -0.143 0.000 0.222 211 S C 1.952 176.515 174.600 -0.061 0.000 1.031 211 S CA 1.699 59.696 58.200 -0.337 0.000 0.993 211 S CB -0.224 62.403 63.200 -0.954 0.000 0.859 211 S HN 0.313 nan 8.310 nan 0.000 0.453 212 M N 1.167 120.750 119.600 -0.027 0.000 2.159 212 M HA -0.144 4.250 4.480 -0.143 0.000 0.263 212 M C 2.389 178.752 176.300 0.105 0.000 1.063 212 M CA 1.404 56.766 55.300 0.104 0.000 1.110 212 M CB -0.433 32.205 32.600 0.063 0.000 1.374 212 M HN 0.415 nan 8.290 nan 0.000 0.411 213 E N 0.891 121.122 120.200 0.051 0.000 2.038 213 E HA -0.294 3.970 4.350 -0.143 0.000 0.195 213 E C 1.819 178.471 176.600 0.086 0.000 1.000 213 E CA 1.840 58.273 56.400 0.055 0.000 0.803 213 E CB -0.050 29.666 29.700 0.028 0.000 0.750 213 E HN 0.383 nan 8.360 nan 0.000 0.448 214 E N 0.662 120.918 120.200 0.092 0.000 2.049 214 E HA -0.194 4.070 4.350 -0.143 0.000 0.198 214 E C 2.044 178.760 176.600 0.194 0.000 1.007 214 E CA 1.729 58.205 56.400 0.126 0.000 0.809 214 E CB -0.785 28.987 29.700 0.120 0.000 0.749 214 E HN 0.227 nan 8.360 nan 0.000 0.450 215 V N -0.404 119.681 119.914 0.286 0.000 2.515 215 V HA -0.214 3.820 4.120 -0.143 0.000 0.250 215 V C 2.315 178.524 176.094 0.190 0.000 1.058 215 V CA 1.857 64.346 62.300 0.316 0.000 1.064 215 V CB -0.399 31.692 31.823 0.445 0.000 0.675 215 V HN 0.600 nan 8.190 nan 0.000 0.461 216 C N -0.024 119.372 119.300 0.159 0.000 2.446 216 C HA -0.092 4.282 4.460 -0.143 0.000 0.277 216 C C 2.765 177.810 174.990 0.092 0.000 1.275 216 C CA 1.224 60.310 59.018 0.113 0.000 1.727 216 C CB -1.225 26.573 27.740 0.097 0.000 2.010 216 C HN 0.546 nan 8.230 nan 0.000 0.486 217 R N 0.495 121.050 120.500 0.092 0.000 2.120 217 R HA -0.117 4.136 4.340 -0.143 0.000 0.234 217 R C 2.093 178.438 176.300 0.075 0.000 1.123 217 R CA 1.191 57.335 56.100 0.074 0.000 0.975 217 R CB -0.292 30.049 30.300 0.069 0.000 0.866 217 R HN 0.670 nan 8.270 nan 0.000 0.446 218 E N 0.184 120.443 120.200 0.098 0.000 2.051 218 E HA -0.169 4.095 4.350 -0.143 0.000 0.192 218 E C 2.137 178.774 176.600 0.060 0.000 0.991 218 E CA 1.761 58.216 56.400 0.091 0.000 0.799 218 E CB -0.052 29.730 29.700 0.136 0.000 0.748 218 E HN 0.263 nan 8.360 nan 0.000 0.449 219 V N -0.433 119.515 119.914 0.057 0.000 2.407 219 V HA -0.222 3.812 4.120 -0.143 0.000 0.248 219 V C 2.226 178.340 176.094 0.034 0.000 1.055 219 V CA 1.341 63.662 62.300 0.034 0.000 1.049 219 V CB -0.787 31.057 31.823 0.035 0.000 0.662 219 V HN 0.161 nan 8.190 nan 0.000 0.455 220 L N -0.204 121.045 121.223 0.043 0.000 2.017 220 L HA -0.100 4.154 4.340 -0.143 0.000 0.208 220 L C 3.135 180.024 176.870 0.032 0.000 1.073 220 L CA 1.990 56.853 54.840 0.038 0.000 0.745 220 L CB -0.758 41.326 42.059 0.042 0.000 0.894 220 L HN 0.312 nan 8.230 nan 0.000 0.432 221 E N 0.283 120.504 120.200 0.035 0.000 2.031 221 E HA -0.261 4.003 4.350 -0.143 0.000 0.193 221 E C 2.059 178.673 176.600 0.023 0.000 0.994 221 E CA 1.220 57.638 56.400 0.030 0.000 0.800 221 E CB -0.243 29.477 29.700 0.034 0.000 0.752 221 E HN 0.205 nan 8.360 nan 0.000 0.447 222 K N 1.344 121.757 120.400 0.022 0.000 2.113 222 K HA -0.095 4.139 4.320 -0.143 0.000 0.208 222 K C 1.677 178.282 176.600 0.009 0.000 1.047 222 K CA 1.615 57.909 56.287 0.012 0.000 0.928 222 K CB -0.411 32.092 32.500 0.005 0.000 0.716 222 K HN 0.076 nan 8.250 nan 0.000 0.446 223 A N -0.604 122.224 122.820 0.013 0.000 2.251 223 A HA 0.312 4.546 4.320 -0.143 0.000 0.209 223 A C 1.284 178.877 177.584 0.014 0.000 1.187 223 A CA 0.620 52.664 52.037 0.012 0.000 0.823 223 A CB -0.613 18.396 19.000 0.016 0.000 0.846 223 A HN 0.555 nan 8.150 nan 0.000 0.486 224 G N -0.850 107.960 108.800 0.016 0.000 2.249 224 G HA2 -0.163 3.711 3.960 -0.143 0.000 0.273 224 G HA3 -0.163 3.711 3.960 -0.143 0.000 0.273 224 G C -0.018 174.892 174.900 0.018 0.000 1.036 224 G CA 0.412 45.521 45.100 0.016 0.000 0.824 224 G HN 0.825 nan 8.290 nan 0.000 0.504 225 V N -0.477 119.450 119.914 0.021 0.000 2.513 225 V HA 0.610 4.643 4.120 -0.143 0.000 0.299 225 V C 0.401 176.510 176.094 0.025 0.000 1.035 225 V CA -0.986 61.328 62.300 0.023 0.000 0.889 225 V CB 1.936 33.775 31.823 0.026 0.000 0.988 225 V HN 0.296 nan 8.190 nan 0.000 0.440 226 K N 5.065 125.479 120.400 0.024 0.000 2.118 226 K HA 0.441 4.675 4.320 -0.143 0.000 0.267 226 K C -1.829 174.787 176.600 0.026 0.000 0.991 226 K CA -1.918 54.384 56.287 0.024 0.000 0.916 226 K CB 1.270 33.782 32.500 0.021 0.000 1.041 226 K HN 0.232 nan 8.250 nan 0.000 0.455 227 P HA -0.210 nan 4.420 nan 0.000 0.216 227 P C -0.006 177.310 177.300 0.027 0.000 1.154 227 P CA 1.406 64.523 63.100 0.029 0.000 0.865 227 P CB 0.280 31.997 31.700 0.028 0.000 0.789 228 E N -0.438 119.776 120.200 0.023 0.000 2.265 228 E HA -0.165 4.099 4.350 -0.143 0.000 0.196 228 E C 1.530 178.144 176.600 0.022 0.000 0.996 228 E CA 0.940 57.352 56.400 0.021 0.000 0.832 228 E CB -0.785 28.926 29.700 0.018 0.000 0.756 228 E HN 0.464 nan 8.360 nan 0.000 0.491 229 E N 0.100 120.314 120.200 0.023 0.000 2.489 229 E HA 0.043 4.307 4.350 -0.143 0.000 0.193 229 E C -0.408 176.208 176.600 0.027 0.000 1.057 229 E CA -0.118 56.297 56.400 0.024 0.000 0.866 229 E CB 0.564 30.278 29.700 0.023 0.000 0.916 229 E HN -0.002 nan 8.360 nan 0.000 0.500 230 V N 1.796 121.727 119.914 0.029 0.000 2.470 230 V HA -0.040 3.993 4.120 -0.143 0.000 0.276 230 V C 1.077 177.190 176.094 0.031 0.000 1.040 230 V CA 0.292 62.612 62.300 0.033 0.000 1.008 230 V CB 1.473 33.318 31.823 0.037 0.000 0.990 230 V HN 0.190 nan 8.190 nan 0.000 0.477 231 S N 4.446 120.164 115.700 0.030 0.000 2.371 231 S HA 0.106 4.490 4.470 -0.143 0.000 0.224 231 S C 0.221 174.835 174.600 0.024 0.000 1.029 231 S CA 0.661 58.875 58.200 0.024 0.000 0.978 231 S CB -0.035 63.178 63.200 0.020 0.000 0.833 231 S HN 0.512 nan 8.310 nan 0.000 0.466 232 L N 0.682 121.921 121.223 0.026 0.000 2.549 232 L HA 0.503 4.757 4.340 -0.143 0.000 0.259 232 L C -1.768 175.130 176.870 0.048 0.000 0.934 232 L CA -0.421 54.441 54.840 0.036 0.000 0.865 232 L CB 1.890 43.956 42.059 0.012 0.000 1.352 232 L HN -0.127 nan 8.230 nan 0.000 0.410 233 V N 6.082 126.038 119.914 0.070 0.000 2.370 233 V HA 0.491 4.525 4.120 -0.143 0.000 0.283 233 V C 0.012 176.172 176.094 0.110 0.000 1.023 233 V CA -0.191 62.157 62.300 0.079 0.000 0.857 233 V CB 1.416 33.282 31.823 0.071 0.000 0.985 233 V HN 0.573 nan 8.190 nan 0.000 0.443 234 I N 8.321 128.952 120.570 0.102 0.000 2.503 234 I HA 0.321 4.405 4.170 -0.143 0.000 0.277 234 I C -2.243 173.954 176.117 0.132 0.000 1.078 234 I CA -1.570 59.804 61.300 0.124 0.000 1.184 234 I CB 1.635 39.665 38.000 0.051 0.000 1.353 234 I HN 0.443 nan 8.210 nan 0.000 0.490 235 P HA 0.120 nan 4.420 nan 0.000 0.281 235 P C -0.562 176.832 177.300 0.156 0.000 1.264 235 P CA -0.346 62.836 63.100 0.136 0.000 0.824 235 P CB 0.910 32.665 31.700 0.092 0.000 1.092 236 H N 1.492 120.612 119.070 0.084 0.000 2.972 236 H HA 0.002 4.473 4.556 -0.142 0.000 0.343 236 H C 0.184 175.548 175.328 0.060 0.000 1.054 236 H CA 0.767 56.864 56.048 0.080 0.000 1.412 236 H CB 0.302 30.113 29.762 0.082 0.000 1.385 236 H HN 0.150 nan 8.280 nan 0.000 0.600 237 Q N 4.620 124.150 119.800 -0.450 0.000 2.835 237 Q HA 0.269 4.522 4.340 -0.143 0.000 0.235 237 Q C 0.301 176.025 176.000 -0.460 0.000 1.313 237 Q CA 0.286 55.896 55.803 -0.322 0.000 1.053 237 Q CB 0.932 29.596 28.738 -0.123 0.000 1.443 237 Q HN 0.776 nan 8.270 nan 0.000 0.576 238 A N 1.873 124.457 122.820 -0.393 0.000 1.942 238 A HA 0.088 4.322 4.320 -0.143 0.000 0.209 238 A C 0.765 178.261 177.584 -0.147 0.000 1.214 238 A CA 0.470 52.378 52.037 -0.215 0.000 0.686 238 A CB 0.580 19.572 19.000 -0.013 0.000 0.871 238 A HN 0.489 nan 8.150 nan 0.000 0.460 239 N N -1.113 117.503 118.700 -0.140 0.000 2.554 239 N HA 0.076 4.729 4.740 -0.143 0.000 0.271 239 N C 0.054 175.501 175.510 -0.104 0.000 1.081 239 N CA -0.072 52.911 53.050 -0.112 0.000 0.994 239 N CB 1.799 40.237 38.487 -0.082 0.000 1.641 239 N HN -0.084 nan 8.380 nan 0.000 0.511 240 V N 4.781 124.643 119.914 -0.087 0.000 2.469 240 V HA -0.141 3.893 4.120 -0.143 0.000 0.251 240 V C 2.227 178.293 176.094 -0.045 0.000 1.064 240 V CA 1.920 64.174 62.300 -0.076 0.000 1.066 240 V CB -0.178 31.595 31.823 -0.082 0.000 0.667 240 V HN 0.613 nan 8.190 nan 0.000 0.461 241 R N -0.606 119.895 120.500 0.002 0.000 2.115 241 R HA -0.036 4.218 4.340 -0.143 0.000 0.230 241 R C 2.173 178.511 176.300 0.064 0.000 1.111 241 R CA 1.735 57.896 56.100 0.101 0.000 0.976 241 R CB -0.302 30.143 30.300 0.242 0.000 0.870 241 R HN 0.483 nan 8.270 nan 0.000 0.445 242 I N 0.584 121.041 120.570 -0.189 0.000 2.202 242 I HA -0.257 3.827 4.170 -0.143 0.000 0.242 242 I C 2.231 178.226 176.117 -0.202 0.000 1.091 242 I CA 1.265 62.275 61.300 -0.483 0.000 1.368 242 I CB -0.185 37.452 38.000 -0.604 0.000 1.058 242 I HN 0.122 nan 8.210 nan 0.000 0.410 243 I N 0.973 121.467 120.570 -0.125 0.000 2.208 243 I HA -0.325 3.759 4.170 -0.143 0.000 0.245 243 I C 2.207 178.302 176.117 -0.038 0.000 1.097 243 I CA 1.345 62.606 61.300 -0.065 0.000 1.363 243 I CB -0.567 37.401 38.000 -0.054 0.000 1.051 243 I HN 0.349 nan 8.210 nan 0.000 0.413 244 N N 1.203 119.887 118.700 -0.028 0.000 2.106 244 N HA -0.116 4.538 4.740 -0.143 0.000 0.188 244 N C 1.937 177.452 175.510 0.009 0.000 1.029 244 N CA 1.637 54.683 53.050 -0.006 0.000 0.848 244 N CB -0.362 38.126 38.487 0.001 0.000 1.007 244 N HN 0.336 nan 8.380 nan 0.000 0.423 245 A N 1.098 123.932 122.820 0.023 0.000 1.972 245 A HA -0.081 4.153 4.320 -0.143 0.000 0.219 245 A C 2.221 179.812 177.584 0.013 0.000 1.169 245 A CA 0.857 52.919 52.037 0.042 0.000 0.635 245 A CB -0.521 18.543 19.000 0.107 0.000 0.810 245 A HN 0.230 nan 8.150 nan 0.000 0.446 246 L N -0.401 120.813 121.223 -0.015 0.000 2.072 246 L HA 0.056 4.310 4.340 -0.143 0.000 0.205 246 L C 2.620 179.496 176.870 0.009 0.000 1.079 246 L CA 2.097 56.932 54.840 -0.008 0.000 0.752 246 L CB -0.849 41.199 42.059 -0.018 0.000 0.906 246 L HN 0.299 nan 8.230 nan 0.000 0.436 247 A N -0.671 122.154 122.820 0.008 0.000 1.902 247 A HA -0.243 3.991 4.320 -0.143 0.000 0.217 247 A C 2.174 179.767 177.584 0.015 0.000 1.181 247 A CA 1.898 53.943 52.037 0.014 0.000 0.623 247 A CB -0.678 18.328 19.000 0.009 0.000 0.818 247 A HN 0.593 nan 8.150 nan 0.000 0.443 248 E N -0.275 119.934 120.200 0.014 0.000 2.051 248 E HA -0.172 4.092 4.350 -0.143 0.000 0.192 248 E C 1.965 178.575 176.600 0.018 0.000 0.991 248 E CA 1.284 57.693 56.400 0.015 0.000 0.799 248 E CB -0.050 29.660 29.700 0.017 0.000 0.748 248 E HN 0.293 nan 8.360 nan 0.000 0.449 249 K N 0.273 120.684 120.400 0.019 0.000 2.209 249 K HA -0.080 4.154 4.320 -0.143 0.000 0.204 249 K C 1.816 178.430 176.600 0.023 0.000 1.048 249 K CA 0.842 57.141 56.287 0.021 0.000 0.940 249 K CB -0.027 32.485 32.500 0.020 0.000 0.729 249 K HN 0.243 nan 8.250 nan 0.000 0.451 250 L N 0.153 121.391 121.223 0.025 0.000 2.607 250 L HA 0.065 4.319 4.340 -0.143 0.000 0.228 250 L C -0.495 176.390 176.870 0.025 0.000 1.123 250 L CA -0.127 54.730 54.840 0.028 0.000 0.890 250 L CB -0.458 41.621 42.059 0.034 0.000 1.103 250 L HN 0.193 nan 8.230 nan 0.000 0.468 251 N N 0.588 119.301 118.700 0.021 0.000 2.740 251 N HA -0.185 4.469 4.740 -0.143 0.000 0.248 251 N C -0.647 174.875 175.510 0.019 0.000 1.062 251 N CA 0.578 53.639 53.050 0.018 0.000 0.704 251 N CB -1.164 37.334 38.487 0.018 0.000 0.968 251 N HN 0.280 nan 8.380 nan 0.000 0.547 252 I N 0.188 120.770 120.570 0.020 0.000 2.362 252 I HA 0.347 4.431 4.170 -0.143 0.000 0.289 252 I C -1.973 174.154 176.117 0.017 0.000 0.994 252 I CA -2.071 59.242 61.300 0.021 0.000 1.158 252 I CB 1.552 39.569 38.000 0.027 0.000 1.315 252 I HN -0.180 nan 8.210 nan 0.000 0.451 253 P HA -0.006 nan 4.420 nan 0.000 0.265 253 P C 0.341 177.646 177.300 0.009 0.000 1.187 253 P CA -0.204 62.902 63.100 0.010 0.000 0.766 253 P CB 0.536 32.242 31.700 0.010 0.000 0.820 254 K N 2.396 122.797 120.400 0.002 0.000 2.103 254 K HA -0.175 4.059 4.320 -0.143 0.000 0.207 254 K C 1.390 177.987 176.600 -0.005 0.000 1.048 254 K CA 1.726 58.009 56.287 -0.006 0.000 0.930 254 K CB -0.376 32.115 32.500 -0.016 0.000 0.716 254 K HN 0.498 nan 8.250 nan 0.000 0.444 255 E N 0.836 121.035 120.200 -0.001 0.000 2.333 255 E HA -0.112 4.152 4.350 -0.143 0.000 0.198 255 E C 1.021 177.634 176.600 0.020 0.000 1.007 255 E CA 0.993 57.395 56.400 0.003 0.000 0.845 255 E CB -0.045 29.657 29.700 0.004 0.000 0.766 255 E HN 0.267 nan 8.360 nan 0.000 0.507 256 K N 0.210 120.626 120.400 0.026 0.000 2.397 256 K HA 0.192 4.425 4.320 -0.143 0.000 0.202 256 K C -0.682 175.953 176.600 0.058 0.000 1.022 256 K CA -0.041 56.271 56.287 0.041 0.000 1.141 256 K CB 1.165 33.685 32.500 0.033 0.000 0.857 256 K HN -0.089 nan 8.250 nan 0.000 0.514 257 V N 2.106 122.050 119.914 0.052 0.000 2.350 257 V HA 0.217 4.251 4.120 -0.143 0.000 0.285 257 V C -0.613 175.526 176.094 0.075 0.000 1.014 257 V CA -0.931 61.408 62.300 0.064 0.000 0.831 257 V CB 0.538 32.377 31.823 0.027 0.000 1.000 257 V HN 0.110 nan 8.190 nan 0.000 0.433 258 F N 5.868 125.812 119.950 -0.009 0.000 2.504 258 F HA 0.527 4.968 4.527 -0.144 0.000 0.369 258 F C -0.015 175.778 175.800 -0.012 0.000 1.082 258 F CA 0.260 58.253 58.000 -0.013 0.000 1.216 258 F CB 0.864 39.857 39.000 -0.013 0.000 1.108 258 F HN 0.262 nan 8.300 nan 0.000 0.554 259 V N 6.215 125.742 119.914 -0.645 0.000 2.623 259 V HA 0.286 4.320 4.120 -0.143 0.000 0.304 259 V C -0.551 175.219 176.094 -0.540 0.000 1.054 259 V CA -0.782 61.279 62.300 -0.398 0.000 0.882 259 V CB 1.836 33.511 31.823 -0.247 0.000 1.002 259 V HN 0.809 nan 8.190 nan 0.000 0.424 260 N N 3.445 122.002 118.700 -0.238 0.000 2.217 260 N HA 0.107 4.761 4.740 -0.143 0.000 0.239 260 N C 0.810 176.274 175.510 -0.076 0.000 1.330 260 N CA -0.284 52.678 53.050 -0.146 0.000 0.838 260 N CB 0.063 38.623 38.487 0.122 0.000 1.287 260 N HN 0.603 nan 8.380 nan 0.000 0.498 261 I N 1.147 121.672 120.570 -0.076 0.000 2.423 261 I HA -0.274 3.810 4.170 -0.143 0.000 0.254 261 I C 2.249 178.300 176.117 -0.111 0.000 1.151 261 I CA 1.448 62.711 61.300 -0.063 0.000 1.421 261 I CB 0.200 38.146 38.000 -0.090 0.000 1.079 261 I HN 0.219 nan 8.210 nan 0.000 0.431 262 Q N 2.287 121.993 119.800 -0.156 0.000 2.226 262 Q HA -0.250 4.004 4.340 -0.143 0.000 0.204 262 Q C 1.611 177.488 176.000 -0.205 0.000 0.975 262 Q CA 2.149 57.853 55.803 -0.165 0.000 0.866 262 Q CB -0.476 28.164 28.738 -0.163 0.000 0.915 262 Q HN 0.700 nan 8.270 nan 0.000 0.440 263 K N -2.020 118.178 120.400 -0.337 0.000 2.360 263 K HA 0.103 4.337 4.320 -0.143 0.000 0.196 263 K C 0.415 176.706 176.600 -0.514 0.000 1.049 263 K CA 0.150 56.142 56.287 -0.492 0.000 1.049 263 K CB 0.277 32.342 32.500 -0.726 0.000 0.881 263 K HN 0.066 nan 8.250 nan 0.000 0.542 264 Y N 0.937 121.231 120.300 -0.011 0.000 2.423 264 Y HA 0.314 4.779 4.550 -0.142 0.000 0.257 264 Y C 1.160 177.068 175.900 0.014 0.000 1.087 264 Y CA -0.222 57.883 58.100 0.009 0.000 1.258 264 Y CB 0.853 39.322 38.460 0.015 0.000 1.237 264 Y HN 0.283 nan 8.280 nan 0.000 0.517 265 G N 1.498 110.354 108.800 0.094 0.000 2.645 265 G HA2 -0.320 3.554 3.960 -0.143 0.000 0.239 265 G HA3 -0.320 3.554 3.960 -0.143 0.000 0.239 265 G C -0.455 174.476 174.900 0.051 0.000 1.331 265 G CA -0.247 44.875 45.100 0.037 0.000 0.890 265 G HN 0.309 nan 8.290 nan 0.000 0.572 266 N N 1.084 119.805 118.700 0.034 0.000 2.406 266 N HA 0.411 5.065 4.740 -0.143 0.000 0.251 266 N C 1.275 176.940 175.510 0.258 0.000 1.069 266 N CA 0.639 53.744 53.050 0.092 0.000 0.947 266 N CB 0.682 39.238 38.487 0.115 0.000 1.111 266 N HN 1.020 nan 8.380 nan 0.000 0.497 267 T N 0.336 115.008 114.554 0.197 0.000 3.214 267 T HA 0.170 4.434 4.350 -0.143 0.000 0.264 267 T C 0.935 175.757 174.700 0.204 0.000 1.012 267 T CA 0.057 62.269 62.100 0.188 0.000 0.901 267 T CB -0.245 68.685 68.868 0.102 0.000 1.070 267 T HN 0.448 nan 8.240 nan 0.000 0.561 268 S N 1.693 117.594 115.700 0.334 0.000 4.112 268 S HA -0.389 3.995 4.470 -0.143 0.000 0.602 268 S C 1.937 176.653 174.600 0.193 0.000 1.939 268 S CA 1.828 60.195 58.200 0.279 0.000 4.230 268 S CB -1.677 61.584 63.200 0.101 0.000 0.245 268 S HN 1.513 nan 8.310 nan 0.000 0.530 269 A N 0.878 123.754 122.820 0.093 0.000 2.024 269 A HA 0.285 4.519 4.320 -0.143 0.000 0.220 269 A C 2.425 180.068 177.584 0.098 0.000 1.164 269 A CA 2.512 54.611 52.037 0.104 0.000 0.643 269 A CB -1.177 17.874 19.000 0.086 0.000 0.806 269 A HN 1.664 nan 8.150 nan 0.000 0.451 270 A N -1.215 121.640 122.820 0.058 0.000 2.169 270 A HA 0.164 4.398 4.320 -0.143 0.000 0.212 270 A C 2.188 179.741 177.584 -0.052 0.000 1.153 270 A CA 1.327 53.350 52.037 -0.024 0.000 0.756 270 A CB -0.604 18.384 19.000 -0.021 0.000 0.813 270 A HN 0.469 nan 8.150 nan 0.000 0.471 271 S N 0.322 116.056 115.700 0.058 0.000 2.365 271 S HA -0.189 4.194 4.470 -0.143 0.000 0.221 271 S C 1.891 176.500 174.600 0.014 0.000 1.037 271 S CA 1.820 60.065 58.200 0.075 0.000 1.060 271 S CB -0.439 62.884 63.200 0.206 0.000 0.974 271 S HN 0.534 nan 8.310 nan 0.000 0.427 272 I N 2.924 123.506 120.570 0.021 0.000 2.179 272 I HA -0.122 3.962 4.170 -0.143 0.000 0.242 272 I C -0.667 175.268 176.117 -0.304 0.000 1.088 272 I CA 1.306 62.572 61.300 -0.058 0.000 1.357 272 I CB -1.401 36.645 38.000 0.077 0.000 1.051 272 I HN 0.383 nan 8.210 nan 0.000 0.409 273 P HA -0.161 nan 4.420 nan 0.000 0.218 273 P C 1.876 178.990 177.300 -0.310 0.000 1.149 273 P CA 1.696 64.375 63.100 -0.701 0.000 0.817 273 P CB -0.054 31.073 31.700 -0.956 0.000 0.785 274 I N 0.012 120.446 120.570 -0.227 0.000 2.252 274 I HA -0.184 3.900 4.170 -0.143 0.000 0.245 274 I C 2.629 178.718 176.117 -0.047 0.000 1.102 274 I CA 1.325 62.537 61.300 -0.146 0.000 1.385 274 I CB -0.757 37.107 38.000 -0.226 0.000 1.064 274 I HN -0.087 nan 8.210 nan 0.000 0.414 275 A N 0.719 123.525 122.820 -0.023 0.000 1.933 275 A HA -0.216 4.018 4.320 -0.143 0.000 0.218 275 A C 2.240 179.613 177.584 -0.351 0.000 1.175 275 A CA 1.432 53.473 52.037 0.006 0.000 0.628 275 A CB -0.739 18.359 19.000 0.163 0.000 0.814 275 A HN 0.382 nan 8.150 nan 0.000 0.444 276 L N -0.818 120.257 121.223 -0.247 0.000 2.046 276 L HA -0.161 4.093 4.340 -0.143 0.000 0.208 276 L C 2.303 179.040 176.870 -0.223 0.000 1.077 276 L CA 2.855 57.538 54.840 -0.262 0.000 0.747 276 L CB -0.912 41.057 42.059 -0.151 0.000 0.896 276 L HN 0.608 nan 8.230 nan 0.000 0.432 277 H N -0.025 118.915 119.070 -0.217 0.000 2.290 277 H HA -0.153 4.318 4.556 -0.143 0.000 0.298 277 H C 2.091 177.329 175.328 -0.150 0.000 1.087 277 H CA 2.401 58.359 56.048 -0.150 0.000 1.291 277 H CB -0.036 29.659 29.762 -0.112 0.000 1.369 277 H HN 0.521 nan 8.280 nan 0.000 0.492 278 E N -0.081 120.025 120.200 -0.157 0.000 2.077 278 E HA -0.174 4.090 4.350 -0.143 0.000 0.193 278 E C 2.422 178.871 176.600 -0.251 0.000 0.989 278 E CA 0.740 57.060 56.400 -0.133 0.000 0.800 278 E CB -0.220 29.570 29.700 0.151 0.000 0.746 278 E HN 0.599 nan 8.360 nan 0.000 0.452 279 A N 1.598 124.055 122.820 -0.604 0.000 1.883 279 A HA -0.201 4.033 4.320 -0.143 0.000 0.217 279 A C 2.223 179.604 177.584 -0.338 0.000 1.186 279 A CA 1.262 52.900 52.037 -0.665 0.000 0.624 279 A CB -0.654 17.775 19.000 -0.951 0.000 0.822 279 A HN 0.138 nan 8.150 nan 0.000 0.444 280 I N -0.699 119.668 120.570 -0.338 0.000 2.179 280 I HA -0.223 3.861 4.170 -0.143 0.000 0.242 280 I C 2.178 178.174 176.117 -0.201 0.000 1.088 280 I CA 1.254 62.392 61.300 -0.269 0.000 1.357 280 I CB -0.264 37.596 38.000 -0.235 0.000 1.051 280 I HN 0.146 nan 8.210 nan 0.000 0.409 281 K N 0.936 121.186 120.400 -0.250 0.000 2.280 281 K HA -0.125 4.109 4.320 -0.143 0.000 0.202 281 K C 1.342 177.882 176.600 -0.101 0.000 1.047 281 K CA 1.080 57.251 56.287 -0.194 0.000 0.942 281 K CB -0.284 32.049 32.500 -0.277 0.000 0.739 281 K HN 0.473 nan 8.250 nan 0.000 0.457 282 E N -0.243 119.910 120.200 -0.079 0.000 2.437 282 E HA 0.083 4.347 4.350 -0.143 0.000 0.189 282 E C 0.434 177.023 176.600 -0.018 0.000 1.054 282 E CA 0.030 56.422 56.400 -0.014 0.000 0.874 282 E CB 0.173 29.911 29.700 0.063 0.000 1.011 282 E HN 0.358 nan 8.360 nan 0.000 0.474 283 G N 2.197 110.968 108.800 -0.048 0.000 2.203 283 G HA2 -0.360 3.514 3.960 -0.143 0.000 0.263 283 G HA3 -0.360 3.514 3.960 -0.143 0.000 0.263 283 G C 0.736 175.613 174.900 -0.038 0.000 1.012 283 G CA 0.689 45.766 45.100 -0.039 0.000 0.749 283 G HN 0.289 nan 8.290 nan 0.000 0.512 284 K N -1.003 119.362 120.400 -0.058 0.000 2.374 284 K HA 0.366 4.600 4.320 -0.143 0.000 0.196 284 K C 0.293 176.832 176.600 -0.102 0.000 1.023 284 K CA 0.360 56.620 56.287 -0.046 0.000 1.103 284 K CB 1.079 33.582 32.500 0.004 0.000 0.848 284 K HN 0.288 nan 8.250 nan 0.000 0.528 285 V N 2.680 122.495 119.914 -0.165 0.000 2.524 285 V HA 0.205 4.238 4.120 -0.143 0.000 0.297 285 V C -0.766 175.210 176.094 -0.196 0.000 1.035 285 V CA -1.054 61.089 62.300 -0.261 0.000 0.867 285 V CB 1.531 33.042 31.823 -0.520 0.000 1.004 285 V HN 0.167 nan 8.190 nan 0.000 0.426 286 K N 3.499 123.870 120.400 -0.048 0.000 2.385 286 K HA 0.733 4.967 4.320 -0.143 0.000 0.248 286 K C -0.473 176.296 176.600 0.282 0.000 0.955 286 K CA -1.128 55.227 56.287 0.114 0.000 0.816 286 K CB 1.926 34.466 32.500 0.066 0.000 1.250 286 K HN 0.286 nan 8.250 nan 0.000 0.434 287 R N 0.687 121.387 120.500 0.333 0.000 2.566 287 R HA 0.031 4.285 4.340 -0.143 0.000 0.273 287 R C 1.049 177.430 176.300 0.135 0.000 0.981 287 R CA 1.669 57.897 56.100 0.214 0.000 1.091 287 R CB -0.266 30.060 30.300 0.043 0.000 0.924 287 R HN 1.143 nan 8.270 nan 0.000 0.411 288 G N 1.997 110.867 108.800 0.116 0.000 2.279 288 G HA2 -0.237 3.637 3.960 -0.143 0.000 0.223 288 G HA3 -0.237 3.637 3.960 -0.143 0.000 0.223 288 G C -0.171 174.781 174.900 0.086 0.000 1.015 288 G CA 0.043 45.189 45.100 0.077 0.000 0.621 288 G HN 0.578 nan 8.290 nan 0.000 0.506 289 D N 0.992 121.460 120.400 0.114 0.000 2.443 289 D HA 0.410 4.964 4.640 -0.143 0.000 0.239 289 D C 0.890 177.241 176.300 0.084 0.000 1.136 289 D CA 0.231 54.278 54.000 0.078 0.000 0.879 289 D CB 0.778 41.604 40.800 0.044 0.000 1.195 289 D HN 0.321 nan 8.370 nan 0.000 0.443 290 L N 3.391 124.648 121.223 0.057 0.000 2.257 290 L HA 0.288 4.542 4.340 -0.143 0.000 0.290 290 L C -0.150 176.749 176.870 0.048 0.000 1.044 290 L CA -0.657 54.217 54.840 0.056 0.000 0.810 290 L CB 0.667 42.753 42.059 0.045 0.000 1.193 290 L HN 0.103 nan 8.230 nan 0.000 0.425 291 I N 4.834 125.438 120.570 0.057 0.000 2.377 291 I HA 0.329 4.413 4.170 -0.143 0.000 0.293 291 I C -0.254 175.899 176.117 0.059 0.000 0.987 291 I CA -0.728 60.600 61.300 0.045 0.000 1.185 291 I CB 1.815 39.837 38.000 0.036 0.000 1.341 291 I HN 0.360 nan 8.210 nan 0.000 0.455 292 L N 7.639 128.898 121.223 0.059 0.000 2.298 292 L HA 0.576 4.830 4.340 -0.143 0.000 0.284 292 L C -0.727 176.196 176.870 0.087 0.000 1.013 292 L CA -0.126 54.757 54.840 0.071 0.000 0.824 292 L CB 1.098 43.196 42.059 0.066 0.000 1.221 292 L HN 0.509 nan 8.230 nan 0.000 0.418 293 M N 4.213 123.875 119.600 0.103 0.000 2.436 293 M HA 0.611 5.005 4.480 -0.143 0.000 0.331 293 M C -0.230 176.154 176.300 0.139 0.000 1.135 293 M CA -0.348 55.032 55.300 0.133 0.000 0.987 293 M CB 2.153 34.855 32.600 0.171 0.000 1.687 293 M HN 0.666 nan 8.290 nan 0.000 0.445 294 T N 1.336 115.984 114.554 0.156 0.000 2.889 294 T HA 0.898 5.162 4.350 -0.143 0.000 0.315 294 T C -2.053 172.760 174.700 0.189 0.000 1.291 294 T CA -0.440 61.760 62.100 0.166 0.000 1.028 294 T CB 1.667 70.624 68.868 0.149 0.000 1.235 294 T HN 0.915 nan 8.240 nan 0.000 0.491 295 A N 3.014 125.951 122.820 0.195 0.000 2.586 295 A HA 0.837 5.071 4.320 -0.143 0.000 0.290 295 A C -1.519 176.166 177.584 0.168 0.000 1.086 295 A CA -0.781 51.355 52.037 0.165 0.000 0.665 295 A CB 1.756 20.808 19.000 0.087 0.000 1.279 295 A HN 1.061 nan 8.150 nan 0.000 0.423 296 M N 0.852 120.503 119.600 0.084 0.000 2.378 296 M HA 0.685 5.079 4.480 -0.143 0.000 0.289 296 M C -0.472 175.827 176.300 -0.001 0.000 1.136 296 M CA 0.118 55.491 55.300 0.122 0.000 0.917 296 M CB 2.163 34.810 32.600 0.078 0.000 1.669 296 M HN 1.529 nan 8.290 nan 0.000 0.461 297 G N 1.479 110.296 108.800 0.028 0.000 2.727 297 G HA2 0.644 4.518 3.960 -0.143 0.000 0.289 297 G HA3 0.644 4.518 3.960 -0.143 0.000 0.289 297 G C -0.771 174.145 174.900 0.026 0.000 1.418 297 G CA -0.494 44.590 45.100 -0.026 0.000 0.818 297 G HN 0.985 nan 8.290 nan 0.000 0.486 298 G N -1.638 107.168 108.800 0.011 0.000 2.474 298 G HA2 0.469 4.343 3.960 -0.143 0.000 0.233 298 G HA3 0.469 4.343 3.960 -0.143 0.000 0.233 298 G C 1.321 176.247 174.900 0.045 0.000 1.278 298 G CA 1.199 46.319 45.100 0.033 0.000 0.861 298 G HN 2.171 nan 8.290 nan 0.000 0.567 299 G N 0.293 109.142 108.800 0.081 0.000 2.217 299 G HA2 -0.103 3.771 3.960 -0.143 0.000 0.246 299 G HA3 -0.103 3.771 3.960 -0.143 0.000 0.246 299 G C 0.550 175.537 174.900 0.145 0.000 0.990 299 G CA 0.140 45.295 45.100 0.093 0.000 0.627 299 G HN 1.957 nan 8.290 nan 0.000 0.522 300 L N 0.385 121.706 121.223 0.163 0.000 3.272 300 L HA -0.111 4.143 4.340 -0.143 0.000 0.701 300 L C 0.535 177.669 176.870 0.440 0.000 1.155 300 L CA 1.865 56.869 54.840 0.272 0.000 1.249 300 L CB -2.107 40.101 42.059 0.249 0.000 1.796 300 L HN 1.478 nan 8.230 nan 0.000 0.896 301 T N -0.001 114.764 114.554 0.352 0.000 2.908 301 T HA 0.890 5.154 4.350 -0.143 0.000 0.290 301 T C -0.516 174.463 174.700 0.466 0.000 1.034 301 T CA -0.234 62.028 62.100 0.269 0.000 1.010 301 T CB 2.865 71.658 68.868 -0.125 0.000 1.068 301 T HN 0.821 nan 8.240 nan 0.000 0.481 302 W N -0.317 121.081 121.300 0.162 0.000 3.057 302 W HA 0.727 5.301 4.660 -0.143 0.000 0.328 302 W C -0.792 175.871 176.519 0.240 0.000 1.232 302 W CA -0.649 56.789 57.345 0.154 0.000 1.187 302 W CB 0.510 30.047 29.460 0.127 0.000 1.417 302 W HN 1.194 nan 8.180 nan 0.000 0.569 303 G N 0.062 109.062 108.800 0.333 0.000 2.320 303 G HA2 0.768 4.642 3.960 -0.143 0.000 0.296 303 G HA3 0.768 4.642 3.960 -0.143 0.000 0.296 303 G C -1.986 173.024 174.900 0.184 0.000 1.306 303 G CA -0.067 45.130 45.100 0.161 0.000 0.836 303 G HN 1.868 nan 8.290 nan 0.000 0.517 304 A N -1.433 121.448 122.820 0.103 0.000 2.606 304 A HA 0.892 5.126 4.320 -0.143 0.000 0.293 304 A C -1.535 176.080 177.584 0.052 0.000 1.082 304 A CA -0.548 51.550 52.037 0.102 0.000 0.685 304 A CB 2.003 21.072 19.000 0.115 0.000 1.284 304 A HN 1.786 nan 8.150 nan 0.000 0.408 305 V N 1.388 121.339 119.914 0.062 0.000 2.623 305 V HA 0.538 4.572 4.120 -0.143 0.000 0.304 305 V C -1.295 174.832 176.094 0.053 0.000 1.054 305 V CA -0.369 61.955 62.300 0.039 0.000 0.882 305 V CB 1.531 33.377 31.823 0.038 0.000 1.002 305 V HN 0.879 nan 8.190 nan 0.000 0.424 306 L N 7.357 128.604 121.223 0.039 0.000 2.305 306 L HA 0.888 5.142 4.340 -0.143 0.000 0.284 306 L C -0.843 176.053 176.870 0.043 0.000 1.013 306 L CA -0.132 54.735 54.840 0.046 0.000 0.819 306 L CB 1.359 43.441 42.059 0.039 0.000 1.227 306 L HN 0.663 nan 8.230 nan 0.000 0.417 307 L N 2.263 123.521 121.223 0.058 0.000 2.376 307 L HA 0.706 4.960 4.340 -0.143 0.000 0.258 307 L C -0.735 176.182 176.870 0.078 0.000 1.013 307 L CA -0.877 54.001 54.840 0.063 0.000 0.822 307 L CB 1.774 43.879 42.059 0.078 0.000 1.388 307 L HN 0.605 nan 8.230 nan 0.000 0.413 308 R N 1.474 122.016 120.500 0.071 0.000 2.215 308 R HA 0.351 4.605 4.340 -0.143 0.000 0.336 308 R C -0.891 175.476 176.300 0.112 0.000 0.996 308 R CA -0.595 55.554 56.100 0.082 0.000 0.847 308 R CB 0.529 30.857 30.300 0.047 0.000 1.127 308 R HN 0.787 nan 8.270 nan 0.000 0.465 309 Y N 0.000 120.306 120.300 0.011 0.000 2.660 309 Y HA 0.000 4.463 4.550 -0.144 0.000 0.201 309 Y CA 0.000 58.105 58.100 0.009 0.000 1.940 309 Y CB 0.000 38.463 38.460 0.004 0.000 1.050 309 Y HN 0.000 nan 8.280 nan 0.000 0.758