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 1txf_1_A DATA FIRST_RESID 5 DATA SEQUENCE TLIVTTILEE PYVMYRKSDK PLYGNDRFEG YCLDLLKELS NILGFLYDVK DATA SEQUENCE LVPDGKYGAQ NDKGEWNGMV KELIDHRADL AVAPLTITYV REKVIDFSKP DATA SEQUENCE FMTLGISILY RKGTPIDSAD DLAKQTKIEY GAVRDGSTMT FFKKSKISTY DATA SEQUENCE EKMWAFMSSR QQSALVKNSD EGIQRVLTTD YALLMESTSI EYVTQRNCNL DATA SEQUENCE TQIGGLIDSK GYGVGTPIGS PYRDKITIAI LQLQEEGKLH MMKEKWWR 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.707 174.700 0.012 0.000 1.109 5 T CA 0.000 62.123 62.100 0.039 0.000 1.349 5 T CB 0.000 68.909 68.868 0.068 0.000 0.612 6 L N 3.342 124.556 121.223 -0.014 0.000 2.525 6 L HA 0.237 4.603 4.340 0.044 0.000 0.278 6 L C -0.431 176.406 176.870 -0.055 0.000 1.218 6 L CA -0.168 54.593 54.840 -0.132 0.000 0.878 6 L CB 0.070 41.881 42.059 -0.414 0.000 1.127 6 L HN 0.399 nan 8.230 nan 0.000 0.492 7 I N 4.310 124.829 120.570 -0.085 0.000 2.315 7 I HA 0.229 4.425 4.170 0.044 0.000 0.291 7 I C 0.122 176.185 176.117 -0.090 0.000 1.006 7 I CA -0.327 60.945 61.300 -0.047 0.000 1.265 7 I CB 1.395 39.372 38.000 -0.039 0.000 1.387 7 I HN 0.168 nan 8.210 nan 0.000 0.475 8 V N 5.580 125.456 119.914 -0.064 0.000 2.357 8 V HA 0.286 4.433 4.120 0.044 0.000 0.284 8 V C 0.505 176.525 176.094 -0.124 0.000 1.018 8 V CA -0.550 61.681 62.300 -0.116 0.000 0.841 8 V CB 1.704 33.451 31.823 -0.128 0.000 0.991 8 V HN 0.834 nan 8.190 nan 0.000 0.437 9 T N 3.773 118.244 114.554 -0.139 0.000 2.889 9 T HA 0.592 4.968 4.350 0.044 0.000 0.291 9 T C -0.137 174.449 174.700 -0.190 0.000 0.995 9 T CA 0.211 62.222 62.100 -0.149 0.000 1.092 9 T CB 1.301 70.090 68.868 -0.130 0.000 0.954 9 T HN 0.909 nan 8.240 nan 0.000 0.506 10 T N 3.228 117.641 114.554 -0.235 0.000 2.645 10 T HA 0.701 5.078 4.350 0.044 0.000 0.300 10 T C -1.788 172.724 174.700 -0.313 0.000 1.210 10 T CA -0.642 61.290 62.100 -0.280 0.000 1.034 10 T CB 1.067 69.734 68.868 -0.336 0.000 1.537 10 T HN 0.690 nan 8.240 nan 0.000 0.492 11 I N 1.113 121.478 120.570 -0.341 0.000 2.827 11 I HA 0.511 4.707 4.170 0.044 0.000 0.298 11 I C -1.356 174.598 176.117 -0.271 0.000 1.235 11 I CA -1.187 59.909 61.300 -0.340 0.000 1.021 11 I CB 1.829 39.510 38.000 -0.531 0.000 1.259 11 I HN 0.568 nan 8.210 nan 0.000 0.427 12 L N 5.590 126.687 121.223 -0.210 0.000 2.369 12 L HA 0.392 4.758 4.340 0.044 0.000 0.279 12 L C -0.646 176.187 176.870 -0.061 0.000 1.108 12 L CA 0.305 55.053 54.840 -0.154 0.000 0.852 12 L CB 0.366 42.345 42.059 -0.133 0.000 1.169 12 L HN 0.464 nan 8.230 nan 0.000 0.452 13 E N 2.531 122.719 120.200 -0.019 0.000 2.343 13 E HA 0.188 4.564 4.350 0.044 0.000 0.286 13 E C -1.194 175.451 176.600 0.074 0.000 0.915 13 E CA -0.540 55.913 56.400 0.088 0.000 0.784 13 E CB 1.531 31.329 29.700 0.164 0.000 1.251 13 E HN 0.464 nan 8.360 nan 0.000 0.407 14 E N 4.767 124.954 120.200 -0.021 0.000 2.313 14 E HA 0.268 4.644 4.350 0.044 0.000 0.276 14 E C -1.760 174.410 176.600 -0.718 0.000 1.031 14 E CA -1.828 54.405 56.400 -0.279 0.000 0.857 14 E CB 0.882 30.503 29.700 -0.132 0.000 1.040 14 E HN 0.258 nan 8.360 nan 0.000 0.408 15 P HA 0.067 nan 4.420 nan 0.000 0.266 15 P C -0.320 176.484 177.300 -0.827 0.000 1.561 15 P CA 0.071 62.532 63.100 -1.065 0.000 1.089 15 P CB 0.053 30.919 31.700 -1.389 0.000 1.534 16 Y N -0.190 119.861 120.300 -0.414 0.000 2.206 16 Y HA 0.058 4.633 4.550 0.042 0.000 0.292 16 Y C 1.356 177.074 175.900 -0.302 0.000 1.123 16 Y CA 0.678 58.630 58.100 -0.247 0.000 1.142 16 Y CB -0.210 38.187 38.460 -0.105 0.000 1.006 16 Y HN -0.269 nan 8.280 nan 0.000 0.518 17 V N 1.627 121.489 119.914 -0.087 0.000 2.524 17 V HA 0.394 4.540 4.120 0.044 0.000 0.297 17 V C -0.610 175.403 176.094 -0.136 0.000 1.035 17 V CA -0.871 61.336 62.300 -0.156 0.000 0.867 17 V CB 1.543 33.249 31.823 -0.195 0.000 1.004 17 V HN 0.140 nan 8.190 nan 0.000 0.426 18 M N 3.342 122.886 119.600 -0.094 0.000 2.618 18 M HA 0.561 5.067 4.480 0.044 0.000 0.281 18 M C -1.491 174.845 176.300 0.059 0.000 1.267 18 M CA -0.620 54.659 55.300 -0.035 0.000 0.845 18 M CB 2.972 35.564 32.600 -0.012 0.000 1.732 18 M HN 0.471 nan 8.290 nan 0.000 0.461 19 Y N 1.275 121.634 120.300 0.098 0.000 2.393 19 Y HA 0.275 4.852 4.550 0.045 0.000 0.338 19 Y C 0.618 176.511 175.900 -0.012 0.000 1.029 19 Y CA -0.305 57.794 58.100 -0.003 0.000 1.239 19 Y CB 0.588 39.026 38.460 -0.037 0.000 1.170 19 Y HN 0.489 nan 8.280 nan 0.000 0.515 20 R N 4.109 124.686 120.500 0.128 0.000 2.537 20 R HA 0.072 4.438 4.340 0.044 0.000 0.280 20 R C -0.728 175.600 176.300 0.047 0.000 1.058 20 R CA -0.435 55.717 56.100 0.088 0.000 1.057 20 R CB 0.445 30.781 30.300 0.059 0.000 0.973 20 R HN 0.486 nan 8.270 nan 0.000 0.438 21 K N 2.226 122.656 120.400 0.050 0.000 2.211 21 K HA 0.227 4.574 4.320 0.044 0.000 0.275 21 K C -0.745 175.857 176.600 0.002 0.000 1.024 21 K CA -0.206 56.092 56.287 0.018 0.000 0.887 21 K CB 1.799 34.319 32.500 0.032 0.000 1.084 21 K HN 0.576 nan 8.250 nan 0.000 0.463 22 S N 1.012 116.696 115.700 -0.026 0.000 2.556 22 S HA 0.201 4.697 4.470 0.044 0.000 0.271 22 S C 0.041 174.617 174.600 -0.039 0.000 1.135 22 S CA -0.689 57.494 58.200 -0.029 0.000 0.858 22 S CB 0.973 64.148 63.200 -0.042 0.000 1.114 22 S HN 0.650 nan 8.310 nan 0.000 0.468 23 D N 1.605 121.988 120.400 -0.028 0.000 2.348 23 D HA 0.052 4.718 4.640 0.044 0.000 0.211 23 D C 0.395 176.675 176.300 -0.033 0.000 0.998 23 D CA 0.252 54.235 54.000 -0.027 0.000 0.873 23 D CB 0.219 41.010 40.800 -0.015 0.000 0.925 23 D HN 0.285 nan 8.370 nan 0.000 0.524 24 K N 1.379 121.755 120.400 -0.040 0.000 2.259 24 K HA 0.385 4.732 4.320 0.044 0.000 0.249 24 K C -3.004 173.540 176.600 -0.092 0.000 0.942 24 K CA -2.147 54.114 56.287 -0.043 0.000 0.816 24 K CB 2.080 34.568 32.500 -0.020 0.000 1.155 24 K HN -0.292 nan 8.250 nan 0.000 0.428 25 P HA 0.063 nan 4.420 nan 0.000 0.261 25 P C -0.915 176.107 177.300 -0.464 0.000 1.183 25 P CA 0.284 63.209 63.100 -0.292 0.000 0.761 25 P CB 0.311 31.895 31.700 -0.194 0.000 0.785 26 L N 4.738 125.615 121.223 -0.577 0.000 2.322 26 L HA 0.470 4.837 4.340 0.044 0.000 0.281 26 L C -0.323 176.147 176.870 -0.666 0.000 1.014 26 L CA -0.758 53.801 54.840 -0.467 0.000 0.815 26 L CB 0.848 42.757 42.059 -0.250 0.000 1.247 26 L HN 0.373 nan 8.230 nan 0.000 0.421 27 Y N 0.803 121.082 120.300 -0.036 0.000 2.549 27 Y HA 0.711 5.287 4.550 0.043 0.000 0.339 27 Y C 1.022 176.913 175.900 -0.015 0.000 1.053 27 Y CA -0.046 58.037 58.100 -0.029 0.000 1.105 27 Y CB 1.854 40.303 38.460 -0.017 0.000 1.258 27 Y HN 0.782 nan 8.280 nan 0.000 0.478 28 G N 1.422 110.319 108.800 0.161 0.000 2.582 28 G HA2 -0.405 3.582 3.960 0.044 0.000 0.288 28 G HA3 -0.405 3.582 3.960 0.044 0.000 0.288 28 G C 0.643 175.629 174.900 0.143 0.000 1.247 28 G CA 0.710 45.892 45.100 0.136 0.000 0.972 28 G HN 0.879 nan 8.290 nan 0.000 0.557 29 N N 0.781 119.594 118.700 0.189 0.000 2.348 29 N HA -0.077 4.690 4.740 0.044 0.000 0.185 29 N C 1.261 176.905 175.510 0.224 0.000 1.019 29 N CA 1.062 54.292 53.050 0.301 0.000 0.880 29 N CB -0.134 38.495 38.487 0.237 0.000 0.965 29 N HN 0.489 nan 8.380 nan 0.000 0.437 30 D N 0.713 121.174 120.400 0.101 0.000 2.351 30 D HA -0.076 4.590 4.640 0.044 0.000 0.216 30 D C 1.450 177.729 176.300 -0.037 0.000 0.968 30 D CA 0.660 54.689 54.000 0.049 0.000 0.899 30 D CB -0.019 40.799 40.800 0.030 0.000 0.907 30 D HN 0.290 nan 8.370 nan 0.000 0.514 31 R N -0.783 119.614 120.500 -0.172 0.000 2.276 31 R HA 0.075 4.441 4.340 0.044 0.000 0.203 31 R C 0.097 176.133 176.300 -0.440 0.000 1.017 31 R CA 0.306 56.185 56.100 -0.369 0.000 1.010 31 R CB 0.149 30.103 30.300 -0.576 0.000 0.900 31 R HN 0.133 nan 8.270 nan 0.000 0.469 32 F N 0.377 120.376 119.950 0.082 0.000 2.522 32 F HA 0.317 4.871 4.527 0.045 0.000 0.324 32 F C 0.293 176.098 175.800 0.009 0.000 1.077 32 F CA -1.104 56.904 58.000 0.013 0.000 0.944 32 F CB 1.613 40.584 39.000 -0.047 0.000 1.175 32 F HN -0.076 nan 8.300 nan 0.000 0.468 33 E N 0.631 120.925 120.200 0.156 0.000 2.445 33 E HA 0.832 5.208 4.350 0.044 0.000 0.279 33 E C -0.736 175.720 176.600 -0.240 0.000 1.018 33 E CA -1.274 55.159 56.400 0.056 0.000 0.816 33 E CB 2.476 32.282 29.700 0.178 0.000 1.356 33 E HN 0.982 nan 8.360 nan 0.000 0.462 34 G N -0.266 108.105 108.800 -0.714 0.000 2.347 34 G HA2 -0.165 3.822 3.960 0.044 0.000 0.477 34 G HA3 -0.165 3.822 3.960 0.044 0.000 0.477 34 G C -0.451 173.536 174.900 -1.522 0.000 1.349 34 G CA -0.300 43.821 45.100 -1.631 0.000 1.000 34 G HN 0.695 nan 8.290 nan 0.000 0.605 35 Y N -0.111 119.134 120.300 -1.758 0.000 2.069 35 Y HA -0.220 4.354 4.550 0.039 0.000 0.278 35 Y C 3.091 178.808 175.900 -0.304 0.000 1.175 35 Y CA 3.284 60.918 58.100 -0.776 0.000 1.134 35 Y CB -0.413 37.956 38.460 -0.151 0.000 0.965 35 Y HN 0.603 nan 8.280 nan 0.000 0.498 36 C N 0.016 119.312 119.300 -0.007 0.000 2.419 36 C HA -0.118 4.368 4.460 0.044 0.000 0.281 36 C C 2.663 177.526 174.990 -0.213 0.000 1.336 36 C CA 1.023 59.997 59.018 -0.073 0.000 1.770 36 C CB -1.491 26.250 27.740 0.002 0.000 1.929 36 C HN 0.602 nan 8.230 nan 0.000 0.509 37 L N 0.041 121.133 121.223 -0.218 0.000 2.209 37 L HA -0.035 4.331 4.340 0.044 0.000 0.207 37 L C 2.140 178.941 176.870 -0.115 0.000 1.094 37 L CA 1.200 55.953 54.840 -0.144 0.000 0.790 37 L CB -0.475 41.544 42.059 -0.066 0.000 0.932 37 L HN 0.221 nan 8.230 nan 0.000 0.447 38 D N -0.140 120.181 120.400 -0.132 0.000 2.117 38 D HA -0.156 4.511 4.640 0.044 0.000 0.198 38 D C 2.063 178.264 176.300 -0.166 0.000 0.982 38 D CA 0.963 54.926 54.000 -0.060 0.000 0.828 38 D CB -0.040 40.794 40.800 0.057 0.000 0.967 38 D HN 0.119 nan 8.370 nan 0.000 0.464 39 L N 0.611 121.648 121.223 -0.312 0.000 2.046 39 L HA -0.099 4.268 4.340 0.044 0.000 0.208 39 L C 2.035 178.758 176.870 -0.246 0.000 1.077 39 L CA 1.290 55.930 54.840 -0.334 0.000 0.747 39 L CB -0.615 41.144 42.059 -0.500 0.000 0.896 39 L HN 0.004 nan 8.230 nan 0.000 0.432 40 L N -0.443 120.625 121.223 -0.258 0.000 2.083 40 L HA -0.184 4.182 4.340 0.044 0.000 0.209 40 L C 2.408 179.094 176.870 -0.306 0.000 1.083 40 L CA 1.767 56.423 54.840 -0.307 0.000 0.752 40 L CB -0.734 41.073 42.059 -0.421 0.000 0.899 40 L HN 0.257 nan 8.230 nan 0.000 0.433 41 K N -0.682 119.620 120.400 -0.163 0.000 2.057 41 K HA -0.143 4.203 4.320 0.044 0.000 0.207 41 K C 2.001 178.546 176.600 -0.091 0.000 1.049 41 K CA 1.392 57.659 56.287 -0.033 0.000 0.931 41 K CB -0.160 32.360 32.500 0.033 0.000 0.714 41 K HN 0.312 nan 8.250 nan 0.000 0.440 42 E N 1.081 121.218 120.200 -0.105 0.000 2.051 42 E HA -0.161 4.215 4.350 0.044 0.000 0.192 42 E C 2.141 178.669 176.600 -0.121 0.000 0.991 42 E CA 1.049 57.392 56.400 -0.094 0.000 0.799 42 E CB -0.222 29.426 29.700 -0.086 0.000 0.748 42 E HN 0.300 nan 8.360 nan 0.000 0.449 43 L N 1.256 122.394 121.223 -0.142 0.000 2.083 43 L HA -0.168 4.198 4.340 0.044 0.000 0.209 43 L C 2.608 179.261 176.870 -0.361 0.000 1.083 43 L CA 1.506 56.278 54.840 -0.114 0.000 0.752 43 L CB -0.591 41.475 42.059 0.011 0.000 0.899 43 L HN 0.130 nan 8.230 nan 0.000 0.433 44 S N -0.863 114.437 115.700 -0.666 0.000 2.453 44 S HA -0.080 4.417 4.470 0.044 0.000 0.231 44 S C 1.674 175.970 174.600 -0.507 0.000 1.005 44 S CA 0.777 58.265 58.200 -1.186 0.000 0.949 44 S CB -0.328 62.419 63.200 -0.754 0.000 0.774 44 S HN 0.417 nan 8.310 nan 0.000 0.510 45 N N 1.867 120.413 118.700 -0.256 0.000 2.207 45 N HA 0.205 4.971 4.740 0.044 0.000 0.182 45 N C 1.730 177.182 175.510 -0.097 0.000 1.020 45 N CA 1.197 54.168 53.050 -0.131 0.000 0.858 45 N CB -0.377 38.066 38.487 -0.075 0.000 0.991 45 N HN 0.445 nan 8.380 nan 0.000 0.427 46 I N 0.910 121.426 120.570 -0.091 0.000 2.202 46 I HA -0.152 4.045 4.170 0.044 0.000 0.242 46 I C 1.733 177.849 176.117 -0.002 0.000 1.091 46 I CA 0.971 62.252 61.300 -0.032 0.000 1.368 46 I CB -0.081 37.913 38.000 -0.010 0.000 1.058 46 I HN 0.016 nan 8.210 nan 0.000 0.410 47 L N 0.419 121.639 121.223 -0.004 0.000 2.529 47 L HA 0.221 4.587 4.340 0.044 0.000 0.223 47 L C 0.943 177.881 176.870 0.114 0.000 1.113 47 L CA 0.192 55.107 54.840 0.124 0.000 0.861 47 L CB -0.526 41.742 42.059 0.349 0.000 1.012 47 L HN 0.447 nan 8.230 nan 0.000 0.461 48 G N 2.043 110.815 108.800 -0.048 0.000 2.381 48 G HA2 -0.292 3.694 3.960 0.044 0.000 0.281 48 G HA3 -0.292 3.694 3.960 0.044 0.000 0.281 48 G C -0.418 174.548 174.900 0.109 0.000 0.984 48 G CA 0.360 45.451 45.100 -0.015 0.000 1.339 48 G HN 0.359 nan 8.290 nan 0.000 0.485 49 F N -1.118 118.896 119.950 0.106 0.000 2.645 49 F HA 0.853 5.401 4.527 0.035 0.000 0.310 49 F C -0.533 175.344 175.800 0.127 0.000 1.102 49 F CA -2.517 55.549 58.000 0.109 0.000 0.952 49 F CB 1.063 40.124 39.000 0.102 0.000 1.326 49 F HN 0.171 nan 8.300 nan 0.000 0.456 50 L N 1.975 123.450 121.223 0.421 0.000 2.387 50 L HA 0.651 5.018 4.340 0.044 0.000 0.266 50 L C -1.048 176.053 176.870 0.385 0.000 1.059 50 L CA -1.183 53.788 54.840 0.218 0.000 0.801 50 L CB 1.836 43.926 42.059 0.051 0.000 1.223 50 L HN 0.897 nan 8.230 nan 0.000 0.456 51 Y N -1.643 118.760 120.300 0.173 0.000 2.624 51 Y HA 0.520 5.098 4.550 0.047 0.000 0.334 51 Y C -1.534 174.406 175.900 0.066 0.000 1.155 51 Y CA -1.442 56.727 58.100 0.115 0.000 1.046 51 Y CB 1.188 39.762 38.460 0.190 0.000 1.316 51 Y HN 0.359 nan 8.280 nan 0.000 0.457 52 D N 1.875 122.399 120.400 0.206 0.000 2.481 52 D HA 0.426 5.093 4.640 0.044 0.000 0.246 52 D C -1.314 175.079 176.300 0.154 0.000 1.109 52 D CA -0.285 53.797 54.000 0.137 0.000 0.845 52 D CB 2.380 43.223 40.800 0.071 0.000 1.160 52 D HN 0.551 nan 8.370 nan 0.000 0.534 53 V N 4.673 124.695 119.914 0.180 0.000 2.488 53 V HA 0.286 4.432 4.120 0.044 0.000 0.277 53 V C 0.412 176.508 176.094 0.004 0.000 1.046 53 V CA -0.127 62.199 62.300 0.044 0.000 0.986 53 V CB 0.920 32.723 31.823 -0.033 0.000 0.989 53 V HN 0.348 nan 8.190 nan 0.000 0.475 54 K N 5.255 125.609 120.400 -0.077 0.000 2.397 54 K HA 0.585 4.932 4.320 0.044 0.000 0.253 54 K C -1.034 175.485 176.600 -0.136 0.000 0.932 54 K CA -0.712 55.546 56.287 -0.048 0.000 0.795 54 K CB 2.392 34.883 32.500 -0.015 0.000 1.159 54 K HN 0.477 nan 8.250 nan 0.000 0.424 55 L N 2.209 123.364 121.223 -0.114 0.000 2.439 55 L HA 0.169 4.535 4.340 0.044 0.000 0.269 55 L C 0.478 177.287 176.870 -0.102 0.000 1.179 55 L CA -0.596 54.152 54.840 -0.153 0.000 0.828 55 L CB 0.976 42.986 42.059 -0.083 0.000 1.106 55 L HN 0.373 nan 8.230 nan 0.000 0.467 56 V N 6.127 125.962 119.914 -0.133 0.000 2.529 56 V HA 0.041 4.187 4.120 0.044 0.000 0.292 56 V C -0.921 175.138 176.094 -0.058 0.000 1.028 56 V CA -1.003 61.237 62.300 -0.099 0.000 1.074 56 V CB 1.012 32.757 31.823 -0.129 0.000 0.958 56 V HN 0.703 nan 8.190 nan 0.000 0.481 57 P HA -0.173 nan 4.420 nan 0.000 0.216 57 P C 0.693 177.993 177.300 0.000 0.000 1.150 57 P CA 1.723 64.820 63.100 -0.004 0.000 0.843 57 P CB 0.076 31.778 31.700 0.003 0.000 0.787 58 D N -1.707 118.691 120.400 -0.004 0.000 2.328 58 D HA 0.126 4.793 4.640 0.044 0.000 0.221 58 D C 1.371 177.671 176.300 0.001 0.000 1.072 58 D CA 0.198 54.203 54.000 0.008 0.000 0.850 58 D CB -1.156 39.655 40.800 0.019 0.000 0.922 58 D HN 0.217 nan 8.370 nan 0.000 0.516 59 G N 0.424 109.208 108.800 -0.027 0.000 2.269 59 G HA2 -0.358 3.628 3.960 0.044 0.000 0.277 59 G HA3 -0.358 3.628 3.960 0.044 0.000 0.277 59 G C 0.082 174.950 174.900 -0.054 0.000 1.008 59 G CA 0.637 45.707 45.100 -0.050 0.000 0.774 59 G HN 0.488 nan 8.290 nan 0.000 0.511 60 K N -1.580 118.797 120.400 -0.039 0.000 2.156 60 K HA 0.551 4.897 4.320 0.044 0.000 0.250 60 K C 0.663 177.246 176.600 -0.028 0.000 0.955 60 K CA -1.047 55.255 56.287 0.024 0.000 0.855 60 K CB 1.141 33.691 32.500 0.083 0.000 1.101 60 K HN 0.019 nan 8.250 nan 0.000 0.434 61 Y N 0.702 121.029 120.300 0.044 0.000 2.153 61 Y HA 0.004 4.579 4.550 0.042 0.000 0.289 61 Y C 1.185 177.141 175.900 0.093 0.000 1.127 61 Y CA 1.351 59.477 58.100 0.042 0.000 1.131 61 Y CB 0.407 38.893 38.460 0.043 0.000 0.995 61 Y HN 0.813 nan 8.280 nan 0.000 0.505 62 G N -0.856 108.135 108.800 0.319 0.000 2.404 62 G HA2 0.469 4.456 3.960 0.044 0.000 0.230 62 G HA3 0.469 4.456 3.960 0.044 0.000 0.230 62 G C -1.652 173.529 174.900 0.468 0.000 1.516 62 G CA -0.548 44.772 45.100 0.366 0.000 1.026 62 G HN 0.431 nan 8.290 nan 0.000 0.660 63 A N 1.953 124.958 122.820 0.308 0.000 2.527 63 A HA 0.921 5.267 4.320 0.044 0.000 0.293 63 A C -0.311 176.986 177.584 -0.480 0.000 1.117 63 A CA -0.632 51.388 52.037 -0.028 0.000 0.723 63 A CB 2.030 21.018 19.000 -0.020 0.000 1.313 63 A HN 1.009 nan 8.150 nan 0.000 0.411 64 Q N 1.456 120.660 119.800 -0.993 0.000 2.331 64 Q HA 0.269 4.635 4.340 0.044 0.000 0.257 64 Q C -0.110 175.604 176.000 -0.478 0.000 0.957 64 Q CA -0.792 54.346 55.803 -1.107 0.000 0.923 64 Q CB 0.697 28.573 28.738 -1.437 0.000 1.212 64 Q HN 0.881 nan 8.270 nan 0.000 0.443 65 N N 3.156 121.674 118.700 -0.303 0.000 2.326 65 N HA -0.067 4.700 4.740 0.044 0.000 0.239 65 N C -0.126 175.308 175.510 -0.127 0.000 1.301 65 N CA 0.224 53.183 53.050 -0.150 0.000 0.909 65 N CB 0.598 39.035 38.487 -0.083 0.000 1.156 65 N HN 0.591 nan 8.380 nan 0.000 0.462 66 D N -0.082 120.279 120.400 -0.065 0.000 2.393 66 D HA -0.128 4.538 4.640 0.044 0.000 0.220 66 D C 0.113 176.388 176.300 -0.041 0.000 0.974 66 D CA 1.184 55.159 54.000 -0.041 0.000 0.931 66 D CB 0.124 40.919 40.800 -0.008 0.000 0.889 66 D HN 0.507 nan 8.370 nan 0.000 0.512 67 K N -0.948 119.423 120.400 -0.049 0.000 2.414 67 K HA 0.307 4.653 4.320 0.044 0.000 0.204 67 K C 1.078 177.652 176.600 -0.043 0.000 1.026 67 K CA 0.202 56.468 56.287 -0.034 0.000 1.108 67 K CB 1.081 33.569 32.500 -0.019 0.000 0.855 67 K HN 0.036 nan 8.250 nan 0.000 0.517 68 G N 0.734 109.483 108.800 -0.084 0.000 2.175 68 G HA2 -0.290 3.696 3.960 0.044 0.000 0.244 68 G HA3 -0.290 3.696 3.960 0.044 0.000 0.244 68 G C -0.420 174.414 174.900 -0.110 0.000 0.982 68 G CA -0.147 44.896 45.100 -0.095 0.000 0.641 68 G HN 0.374 nan 8.290 nan 0.000 0.527 69 E N -0.664 119.476 120.200 -0.100 0.000 2.301 69 E HA 0.502 4.879 4.350 0.044 0.000 0.275 69 E C -0.231 176.309 176.600 -0.100 0.000 1.030 69 E CA -0.714 55.667 56.400 -0.033 0.000 0.852 69 E CB 0.830 30.533 29.700 0.004 0.000 1.060 69 E HN 0.377 nan 8.360 nan 0.000 0.401 70 W N 2.038 123.337 121.300 -0.002 0.000 2.509 70 W HA 0.237 4.926 4.660 0.048 0.000 0.351 70 W C 0.481 177.000 176.519 -0.000 0.000 1.107 70 W CA -0.168 57.177 57.345 0.000 0.000 1.264 70 W CB 0.904 30.357 29.460 -0.011 0.000 1.312 70 W HN 0.626 nan 8.180 nan 0.000 0.608 71 N N -0.068 118.818 118.700 0.310 0.000 3.439 71 N HA 0.753 5.519 4.740 0.044 0.000 0.343 71 N C 0.385 175.997 175.510 0.170 0.000 1.597 71 N CA -0.123 53.032 53.050 0.175 0.000 0.733 71 N CB -0.259 38.294 38.487 0.110 0.000 1.973 71 N HN 0.737 nan 8.380 nan 0.000 0.646 72 G N -0.300 108.558 108.800 0.097 0.000 2.598 72 G HA2 -0.321 3.665 3.960 0.044 0.000 0.269 72 G HA3 -0.321 3.665 3.960 0.044 0.000 0.269 72 G C 0.684 175.590 174.900 0.009 0.000 1.289 72 G CA 0.686 45.818 45.100 0.054 0.000 0.926 72 G HN 0.694 nan 8.290 nan 0.000 0.567 73 M N -0.608 118.970 119.600 -0.037 0.000 2.213 73 M HA -0.111 4.395 4.480 0.044 0.000 0.263 73 M C 2.774 179.022 176.300 -0.087 0.000 1.062 73 M CA 1.890 57.142 55.300 -0.080 0.000 1.105 73 M CB -0.522 32.009 32.600 -0.114 0.000 1.385 73 M HN 0.371 nan 8.290 nan 0.000 0.417 74 V N 0.662 120.539 119.914 -0.061 0.000 2.332 74 V HA -0.288 3.858 4.120 0.044 0.000 0.248 74 V C 2.342 178.323 176.094 -0.189 0.000 1.055 74 V CA 2.138 64.326 62.300 -0.186 0.000 1.038 74 V CB -0.749 30.918 31.823 -0.259 0.000 0.651 74 V HN 0.437 nan 8.190 nan 0.000 0.450 75 K N 0.295 120.669 120.400 -0.043 0.000 2.097 75 K HA -0.174 4.172 4.320 0.044 0.000 0.206 75 K C 2.032 178.590 176.600 -0.069 0.000 1.049 75 K CA 1.436 57.715 56.287 -0.014 0.000 0.933 75 K CB -0.245 32.302 32.500 0.078 0.000 0.717 75 K HN 0.374 nan 8.250 nan 0.000 0.442 76 E N 0.634 120.791 120.200 -0.070 0.000 2.110 76 E HA -0.165 4.211 4.350 0.044 0.000 0.193 76 E C 2.059 178.590 176.600 -0.115 0.000 0.988 76 E CA 1.169 57.523 56.400 -0.078 0.000 0.804 76 E CB -0.201 29.455 29.700 -0.074 0.000 0.745 76 E HN 0.391 nan 8.360 nan 0.000 0.458 77 L N 0.240 121.366 121.223 -0.161 0.000 2.072 77 L HA -0.075 4.292 4.340 0.044 0.000 0.205 77 L C 2.534 179.238 176.870 -0.277 0.000 1.079 77 L CA 0.613 55.334 54.840 -0.199 0.000 0.752 77 L CB -0.327 41.587 42.059 -0.241 0.000 0.906 77 L HN 0.068 nan 8.230 nan 0.000 0.436 78 I N 0.091 120.492 120.570 -0.282 0.000 2.163 78 I HA -0.293 3.904 4.170 0.044 0.000 0.243 78 I C 1.255 177.152 176.117 -0.366 0.000 1.085 78 I CA 1.287 62.393 61.300 -0.324 0.000 1.347 78 I CB -0.330 37.524 38.000 -0.243 0.000 1.044 78 I HN 0.246 nan 8.210 nan 0.000 0.408 79 D N -0.115 120.154 120.400 -0.218 0.000 2.323 79 D HA -0.044 4.622 4.640 0.044 0.000 0.239 79 D C 0.348 176.607 176.300 -0.069 0.000 1.129 79 D CA 0.371 54.291 54.000 -0.134 0.000 0.865 79 D CB -0.364 40.407 40.800 -0.049 0.000 0.913 79 D HN 0.279 nan 8.370 nan 0.000 0.517 80 H N -0.922 118.116 119.070 -0.054 0.000 2.776 80 H HA -0.201 4.381 4.556 0.042 0.000 0.300 80 H C 1.390 176.690 175.328 -0.047 0.000 1.161 80 H CA 0.775 56.792 56.048 -0.052 0.000 1.147 80 H CB -1.462 28.277 29.762 -0.039 0.000 1.366 80 H HN 0.313 nan 8.280 nan 0.000 0.397 81 R N 0.017 120.531 120.500 0.025 0.000 2.310 81 R HA 0.415 4.781 4.340 0.044 0.000 0.202 81 R C 0.342 176.632 176.300 -0.017 0.000 0.933 81 R CA 0.822 56.925 56.100 0.006 0.000 1.054 81 R CB 0.709 31.002 30.300 -0.012 0.000 0.985 81 R HN 0.309 nan 8.270 nan 0.000 0.489 82 A N -0.746 122.057 122.820 -0.029 0.000 2.574 82 A HA 0.291 4.637 4.320 0.044 0.000 0.297 82 A C -0.861 176.682 177.584 -0.069 0.000 1.062 82 A CA -0.864 51.137 52.037 -0.061 0.000 0.686 82 A CB 1.453 20.400 19.000 -0.088 0.000 1.285 82 A HN 0.121 nan 8.150 nan 0.000 0.403 83 D N 0.249 120.581 120.400 -0.113 0.000 2.201 83 D HA 0.168 4.835 4.640 0.044 0.000 0.209 83 D C 0.233 176.411 176.300 -0.203 0.000 0.961 83 D CA 1.306 55.212 54.000 -0.155 0.000 0.861 83 D CB 0.278 40.921 40.800 -0.261 0.000 0.997 83 D HN 0.465 nan 8.370 nan 0.000 0.486 84 L N -0.108 120.980 121.223 -0.226 0.000 2.371 84 L HA 0.616 4.983 4.340 0.044 0.000 0.262 84 L C -0.871 175.898 176.870 -0.169 0.000 1.006 84 L CA -1.065 53.647 54.840 -0.215 0.000 0.818 84 L CB 2.483 44.374 42.059 -0.279 0.000 1.354 84 L HN -0.237 nan 8.230 nan 0.000 0.415 85 A N 2.161 124.896 122.820 -0.142 0.000 2.360 85 A HA 0.684 5.031 4.320 0.044 0.000 0.309 85 A C -0.867 176.675 177.584 -0.071 0.000 1.311 85 A CA -0.404 51.560 52.037 -0.121 0.000 0.805 85 A CB 0.827 19.753 19.000 -0.123 0.000 1.144 85 A HN 0.350 nan 8.150 nan 0.000 0.486 86 V N 2.172 122.027 119.914 -0.098 0.000 2.293 86 V HA 0.762 4.908 4.120 0.044 0.000 0.275 86 V C 0.382 176.429 176.094 -0.077 0.000 1.021 86 V CA 0.540 62.801 62.300 -0.065 0.000 0.815 86 V CB 0.229 31.970 31.823 -0.137 0.000 1.025 86 V HN 1.325 nan 8.190 nan 0.000 0.448 87 A N 6.552 129.376 122.820 0.005 0.000 2.540 87 A HA 0.813 5.159 4.320 0.044 0.000 0.291 87 A C -3.012 174.531 177.584 -0.069 0.000 1.083 87 A CA -0.991 51.009 52.037 -0.062 0.000 0.650 87 A CB 1.465 20.376 19.000 -0.148 0.000 1.292 87 A HN 0.424 nan 8.150 nan 0.000 0.435 88 P HA 0.265 nan 4.420 nan 0.000 0.235 88 P C -0.774 176.021 177.300 -0.842 0.000 1.765 88 P CA 0.243 62.630 63.100 -1.188 0.000 1.034 88 P CB -0.452 30.126 31.700 -1.871 0.000 1.984 89 L N 2.272 123.322 121.223 -0.289 0.000 2.257 89 L HA 0.316 4.682 4.340 0.044 0.000 0.290 89 L C 0.106 177.027 176.870 0.085 0.000 1.044 89 L CA 0.116 54.985 54.840 0.049 0.000 0.810 89 L CB 0.860 43.051 42.059 0.220 0.000 1.193 89 L HN -0.036 nan 8.230 nan 0.000 0.425 90 T N 6.464 121.065 114.554 0.077 0.000 2.834 90 T HA 0.328 4.704 4.350 0.044 0.000 0.298 90 T C 0.507 175.020 174.700 -0.313 0.000 0.966 90 T CA 0.032 62.129 62.100 -0.004 0.000 1.141 90 T CB -0.016 68.843 68.868 -0.014 0.000 0.905 90 T HN 0.403 nan 8.240 nan 0.000 0.535 91 I N 4.749 124.958 120.570 -0.601 0.000 2.421 91 I HA 0.186 4.382 4.170 0.044 0.000 0.291 91 I C 1.120 176.911 176.117 -0.543 0.000 1.089 91 I CA -0.128 60.474 61.300 -1.164 0.000 1.354 91 I CB -0.027 37.468 38.000 -0.840 0.000 1.413 91 I HN 0.700 nan 8.210 nan 0.000 0.513 92 T N 1.852 116.178 114.554 -0.380 0.000 2.916 92 T HA 0.254 4.631 4.350 0.044 0.000 0.292 92 T C 0.664 175.397 174.700 0.055 0.000 1.055 92 T CA -0.671 61.389 62.100 -0.067 0.000 1.009 92 T CB 1.548 70.445 68.868 0.048 0.000 1.118 92 T HN 0.468 nan 8.240 nan 0.000 0.497 93 Y N 2.647 122.950 120.300 0.004 0.000 2.081 93 Y HA -0.184 4.391 4.550 0.042 0.000 0.280 93 Y C 2.500 178.454 175.900 0.091 0.000 1.163 93 Y CA 2.845 60.967 58.100 0.037 0.000 1.135 93 Y CB -0.829 37.646 38.460 0.025 0.000 0.970 93 Y HN 0.548 nan 8.280 nan 0.000 0.498 94 V N -0.323 119.681 119.914 0.150 0.000 2.332 94 V HA -0.296 3.850 4.120 0.044 0.000 0.248 94 V C 2.218 178.404 176.094 0.154 0.000 1.055 94 V CA 2.340 64.728 62.300 0.147 0.000 1.038 94 V CB -0.871 31.143 31.823 0.319 0.000 0.651 94 V HN 0.403 nan 8.190 nan 0.000 0.450 95 R N 0.323 120.919 120.500 0.161 0.000 2.148 95 R HA -0.034 4.332 4.340 0.044 0.000 0.227 95 R C 2.315 178.621 176.300 0.010 0.000 1.103 95 R CA 1.565 57.672 56.100 0.011 0.000 0.983 95 R CB -0.346 30.084 30.300 0.217 0.000 0.874 95 R HN 0.662 nan 8.270 nan 0.000 0.451 96 E N 0.503 120.750 120.200 0.079 0.000 2.409 96 E HA -0.113 4.263 4.350 0.044 0.000 0.198 96 E C 1.315 177.857 176.600 -0.097 0.000 1.024 96 E CA 0.621 57.048 56.400 0.046 0.000 0.861 96 E CB 0.231 29.960 29.700 0.047 0.000 0.788 96 E HN 0.194 nan 8.360 nan 0.000 0.521 97 K N 0.195 120.501 120.400 -0.156 0.000 2.305 97 K HA -0.026 4.320 4.320 0.044 0.000 0.199 97 K C 1.897 178.421 176.600 -0.127 0.000 1.047 97 K CA 0.924 57.124 56.287 -0.145 0.000 0.976 97 K CB 0.532 32.954 32.500 -0.130 0.000 0.765 97 K HN 0.190 nan 8.250 nan 0.000 0.474 98 V N -1.725 118.068 119.914 -0.202 0.000 3.604 98 V HA 0.328 4.474 4.120 0.044 0.000 0.277 98 V C 0.760 176.662 176.094 -0.321 0.000 1.399 98 V CA -0.431 61.705 62.300 -0.274 0.000 1.034 98 V CB -0.417 31.140 31.823 -0.443 0.000 0.824 98 V HN 0.175 nan 8.190 nan 0.000 0.439 99 I N -3.189 117.184 120.570 -0.328 0.000 3.102 99 I HA 0.751 4.947 4.170 0.044 0.000 0.310 99 I C -1.836 174.078 176.117 -0.337 0.000 1.246 99 I CA -0.765 60.311 61.300 -0.372 0.000 0.979 99 I CB 2.312 39.992 38.000 -0.533 0.000 1.267 99 I HN -0.208 nan 8.210 nan 0.000 0.451 100 D N 1.996 122.198 120.400 -0.330 0.000 2.198 100 D HA 0.594 5.260 4.640 0.044 0.000 0.247 100 D C -1.322 174.776 176.300 -0.337 0.000 1.010 100 D CA 0.195 54.071 54.000 -0.207 0.000 0.880 100 D CB 2.052 42.796 40.800 -0.093 0.000 1.209 100 D HN 0.338 nan 8.370 nan 0.000 0.451 101 F N 0.264 120.197 119.950 -0.027 0.000 2.522 101 F HA 0.266 4.814 4.527 0.035 0.000 0.324 101 F C 1.176 176.988 175.800 0.019 0.000 1.077 101 F CA -0.803 57.193 58.000 -0.006 0.000 0.944 101 F CB 1.602 40.592 39.000 -0.016 0.000 1.175 101 F HN 0.167 nan 8.300 nan 0.000 0.468 102 S N 1.574 117.426 115.700 0.252 0.000 2.641 102 S HA 0.401 4.897 4.470 0.044 0.000 0.261 102 S C -0.233 174.470 174.600 0.171 0.000 1.257 102 S CA -0.942 57.369 58.200 0.185 0.000 0.983 102 S CB 0.625 63.946 63.200 0.200 0.000 0.990 102 S HN 0.572 nan 8.310 nan 0.000 0.572 103 K N 1.858 122.336 120.400 0.130 0.000 2.258 103 K HA 0.278 4.625 4.320 0.044 0.000 0.264 103 K C -2.292 174.359 176.600 0.084 0.000 1.007 103 K CA -1.789 54.549 56.287 0.086 0.000 0.941 103 K CB 0.079 32.623 32.500 0.073 0.000 0.966 103 K HN 0.536 nan 8.250 nan 0.000 0.480 104 P HA -0.111 nan 4.420 nan 0.000 0.264 104 P C -0.246 177.070 177.300 0.025 0.000 1.183 104 P CA 0.432 63.477 63.100 -0.092 0.000 0.763 104 P CB 0.190 31.798 31.700 -0.154 0.000 0.807 105 F N 0.976 120.996 119.950 0.116 0.000 2.721 105 F HA 0.531 5.076 4.527 0.030 0.000 0.301 105 F C 0.555 176.436 175.800 0.135 0.000 1.096 105 F CA -0.595 57.492 58.000 0.145 0.000 1.308 105 F CB 0.142 39.265 39.000 0.205 0.000 1.086 105 F HN 0.146 nan 8.300 nan 0.000 0.587 106 M N 1.262 120.829 119.600 -0.055 0.000 2.490 106 M HA 0.432 4.938 4.480 0.044 0.000 0.286 106 M C -1.512 174.606 176.300 -0.304 0.000 1.185 106 M CA -0.359 54.895 55.300 -0.077 0.000 0.912 106 M CB 2.179 34.813 32.600 0.055 0.000 1.744 106 M HN 0.141 nan 8.290 nan 0.000 0.494 107 T N 1.846 116.237 114.554 -0.272 0.000 2.932 107 T HA 0.921 5.297 4.350 0.044 0.000 0.289 107 T C -0.551 173.933 174.700 -0.361 0.000 1.039 107 T CA -0.674 61.236 62.100 -0.317 0.000 1.024 107 T CB 1.806 70.555 68.868 -0.197 0.000 1.090 107 T HN 0.901 nan 8.240 nan 0.000 0.496 108 L N -2.222 118.779 121.223 -0.369 0.000 3.064 108 L HA 0.984 5.351 4.340 0.044 0.000 0.282 108 L C -0.573 176.142 176.870 -0.260 0.000 1.045 108 L CA -1.077 53.572 54.840 -0.318 0.000 0.986 108 L CB 1.078 42.861 42.059 -0.459 0.000 1.571 108 L HN 1.135 nan 8.230 nan 0.000 0.377 109 G N -0.132 108.542 108.800 -0.209 0.000 2.720 109 G HA2 0.638 4.624 3.960 0.044 0.000 0.295 109 G HA3 0.638 4.624 3.960 0.044 0.000 0.295 109 G C -1.465 173.320 174.900 -0.192 0.000 1.437 109 G CA -0.896 44.080 45.100 -0.208 0.000 0.886 109 G HN 0.715 nan 8.290 nan 0.000 0.509 110 I N 1.462 121.874 120.570 -0.264 0.000 2.556 110 I HA 0.371 4.567 4.170 0.044 0.000 0.284 110 I C 0.821 176.840 176.117 -0.163 0.000 1.114 110 I CA 0.469 61.630 61.300 -0.231 0.000 1.418 110 I CB 1.317 39.080 38.000 -0.395 0.000 1.394 110 I HN 0.434 nan 8.210 nan 0.000 0.552 111 S N 5.968 121.619 115.700 -0.080 0.000 2.998 111 S HA 0.694 5.190 4.470 0.044 0.000 0.321 111 S C -0.871 173.715 174.600 -0.023 0.000 1.171 111 S CA -0.659 57.512 58.200 -0.048 0.000 0.882 111 S CB 1.255 64.439 63.200 -0.026 0.000 1.301 111 S HN 0.404 nan 8.310 nan 0.000 0.629 112 I N 2.334 122.897 120.570 -0.012 0.000 2.436 112 I HA 0.448 4.644 4.170 0.044 0.000 0.289 112 I C -1.260 174.881 176.117 0.040 0.000 1.010 112 I CA -0.688 60.602 61.300 -0.015 0.000 1.098 112 I CB 1.816 39.777 38.000 -0.064 0.000 1.266 112 I HN 0.380 nan 8.210 nan 0.000 0.434 113 L N 8.334 129.596 121.223 0.066 0.000 2.264 113 L HA 0.550 4.916 4.340 0.044 0.000 0.289 113 L C -1.381 175.608 176.870 0.199 0.000 1.044 113 L CA 0.135 55.046 54.840 0.119 0.000 0.807 113 L CB 0.591 42.724 42.059 0.124 0.000 1.192 113 L HN 0.494 nan 8.230 nan 0.000 0.425 114 Y N 4.088 124.399 120.300 0.018 0.000 2.705 114 Y HA 0.577 5.153 4.550 0.043 0.000 0.332 114 Y C -0.727 175.189 175.900 0.026 0.000 1.221 114 Y CA -1.355 56.755 58.100 0.018 0.000 1.059 114 Y CB 1.316 39.770 38.460 -0.009 0.000 1.298 114 Y HN 0.771 nan 8.280 nan 0.000 0.459 115 R N 2.095 122.269 120.500 -0.544 0.000 2.649 115 R HA 0.499 4.866 4.340 0.044 0.000 0.270 115 R C -0.926 175.215 176.300 -0.265 0.000 1.105 115 R CA -0.862 55.016 56.100 -0.371 0.000 1.193 115 R CB 0.755 30.805 30.300 -0.418 0.000 1.120 115 R HN 0.502 nan 8.270 nan 0.000 0.561 116 K N -0.320 119.997 120.400 -0.139 0.000 2.090 116 K HA 0.268 4.614 4.320 0.044 0.000 0.250 116 K C 0.345 176.906 176.600 -0.066 0.000 1.004 116 K CA 0.194 56.440 56.287 -0.067 0.000 0.919 116 K CB 1.060 33.538 32.500 -0.037 0.000 1.045 116 K HN 0.900 nan 8.250 nan 0.000 0.471 117 G N 1.117 109.903 108.800 -0.023 0.000 2.182 117 G HA2 -0.241 3.746 3.960 0.044 0.000 0.248 117 G HA3 -0.241 3.746 3.960 0.044 0.000 0.248 117 G C -0.008 174.894 174.900 0.004 0.000 1.042 117 G CA 0.577 45.671 45.100 -0.011 0.000 0.775 117 G HN 0.705 nan 8.290 nan 0.000 0.501 118 T N -3.046 111.528 114.554 0.034 0.000 2.930 118 T HA 0.795 5.171 4.350 0.044 0.000 0.290 118 T C -1.123 173.627 174.700 0.083 0.000 1.052 118 T CA -0.822 61.325 62.100 0.079 0.000 1.017 118 T CB 2.699 71.678 68.868 0.185 0.000 1.137 118 T HN 0.019 nan 8.240 nan 0.000 0.511 119 P HA 0.247 nan 4.420 nan 0.000 0.249 119 P C -0.145 177.182 177.300 0.046 0.000 1.241 119 P CA -0.171 62.959 63.100 0.050 0.000 0.781 119 P CB 0.032 31.755 31.700 0.037 0.000 1.088 120 I N 1.868 122.482 120.570 0.074 0.000 2.379 120 I HA 0.070 4.267 4.170 0.044 0.000 0.290 120 I C 0.932 177.066 176.117 0.029 0.000 1.063 120 I CA 0.288 61.605 61.300 0.028 0.000 1.351 120 I CB 0.585 38.583 38.000 -0.002 0.000 1.410 120 I HN -0.088 nan 8.210 nan 0.000 0.505 121 D N 3.410 123.809 120.400 -0.002 0.000 2.469 121 D HA 0.097 4.763 4.640 0.044 0.000 0.213 121 D C 0.473 176.766 176.300 -0.012 0.000 1.135 121 D CA 0.430 54.432 54.000 0.003 0.000 0.834 121 D CB 1.140 41.943 40.800 0.005 0.000 1.009 121 D HN 0.624 nan 8.370 nan 0.000 0.507 122 S N -1.287 114.391 115.700 -0.037 0.000 2.655 122 S HA 0.525 5.021 4.470 0.044 0.000 0.266 122 S C 0.770 175.327 174.600 -0.072 0.000 1.149 122 S CA -0.173 58.006 58.200 -0.035 0.000 0.818 122 S CB 1.353 64.546 63.200 -0.012 0.000 1.130 122 S HN -0.128 nan 8.310 nan 0.000 0.476 123 A N 0.751 123.553 122.820 -0.029 0.000 1.972 123 A HA -0.042 4.305 4.320 0.044 0.000 0.219 123 A C 1.608 179.148 177.584 -0.074 0.000 1.169 123 A CA 1.969 53.981 52.037 -0.041 0.000 0.635 123 A CB -1.172 17.939 19.000 0.185 0.000 0.810 123 A HN 0.811 nan 8.150 nan 0.000 0.446 124 D N 0.426 120.805 120.400 -0.035 0.000 2.097 124 D HA -0.141 4.525 4.640 0.044 0.000 0.195 124 D C 1.171 177.426 176.300 -0.075 0.000 0.989 124 D CA 1.509 55.480 54.000 -0.048 0.000 0.827 124 D CB -0.443 40.334 40.800 -0.037 0.000 0.966 124 D HN 0.374 nan 8.370 nan 0.000 0.456 125 D N 0.592 120.944 120.400 -0.081 0.000 2.182 125 D HA -0.106 4.561 4.640 0.044 0.000 0.201 125 D C 2.341 178.562 176.300 -0.131 0.000 0.986 125 D CA 0.380 54.329 54.000 -0.085 0.000 0.847 125 D CB -0.266 40.490 40.800 -0.072 0.000 0.942 125 D HN 0.255 nan 8.370 nan 0.000 0.467 126 L N 0.368 121.458 121.223 -0.222 0.000 2.068 126 L HA -0.053 4.313 4.340 0.044 0.000 0.204 126 L C 2.534 179.240 176.870 -0.273 0.000 1.076 126 L CA 0.878 55.511 54.840 -0.344 0.000 0.753 126 L CB -0.372 41.281 42.059 -0.676 0.000 0.910 126 L HN -0.029 nan 8.230 nan 0.000 0.439 127 A N 1.312 123.981 122.820 -0.253 0.000 1.865 127 A HA -0.238 4.108 4.320 0.044 0.000 0.217 127 A C 1.989 179.567 177.584 -0.009 0.000 1.191 127 A CA 2.022 54.006 52.037 -0.090 0.000 0.623 127 A CB -0.576 18.405 19.000 -0.031 0.000 0.826 127 A HN 0.527 nan 8.150 nan 0.000 0.444 128 K N -0.077 120.308 120.400 -0.025 0.000 2.668 128 K HA 0.043 4.389 4.320 0.044 0.000 0.204 128 K C 0.080 176.681 176.600 0.002 0.000 1.016 128 K CA 0.525 56.810 56.287 -0.002 0.000 1.131 128 K CB -0.324 32.170 32.500 -0.009 0.000 0.891 128 K HN 0.705 nan 8.250 nan 0.000 0.499 129 Q N -1.656 118.141 119.800 -0.004 0.000 2.831 129 Q HA 0.285 4.651 4.340 0.044 0.000 0.322 129 Q C 0.172 176.172 176.000 -0.000 0.000 0.923 129 Q CA -0.950 54.855 55.803 0.002 0.000 0.767 129 Q CB 1.375 30.105 28.738 -0.013 0.000 1.469 129 Q HN -0.056 nan 8.270 nan 0.000 0.496 130 T N -2.255 112.314 114.554 0.025 0.000 3.092 130 T HA 0.219 4.595 4.350 0.044 0.000 0.273 130 T C 0.581 175.336 174.700 0.093 0.000 0.898 130 T CA 0.020 62.167 62.100 0.078 0.000 0.868 130 T CB 0.098 69.068 68.868 0.170 0.000 1.228 130 T HN 0.425 nan 8.240 nan 0.000 0.555 131 K N 1.473 121.909 120.400 0.060 0.000 2.026 131 K HA 0.102 4.448 4.320 0.044 0.000 0.208 131 K C 0.888 177.539 176.600 0.084 0.000 1.048 131 K CA 0.784 57.115 56.287 0.074 0.000 0.929 131 K CB -0.233 32.305 32.500 0.062 0.000 0.713 131 K HN 0.416 nan 8.250 nan 0.000 0.439 132 I N 3.023 123.621 120.570 0.045 0.000 2.396 132 I HA 0.075 4.271 4.170 0.044 0.000 0.289 132 I C 0.641 176.757 176.117 -0.000 0.000 1.056 132 I CA -0.317 61.011 61.300 0.046 0.000 1.365 132 I CB 0.224 38.199 38.000 -0.043 0.000 1.407 132 I HN 0.001 nan 8.210 nan 0.000 0.509 133 E N 6.420 126.684 120.200 0.106 0.000 2.373 133 E HA 0.357 4.734 4.350 0.044 0.000 0.263 133 E C -1.109 175.435 176.600 -0.093 0.000 1.073 133 E CA -0.068 56.416 56.400 0.141 0.000 0.894 133 E CB 1.553 31.491 29.700 0.397 0.000 1.008 133 E HN 0.523 nan 8.360 nan 0.000 0.420 134 Y N -1.790 118.424 120.300 -0.144 0.000 2.581 134 Y HA 0.721 5.297 4.550 0.044 0.000 0.337 134 Y C -0.175 175.606 175.900 -0.198 0.000 1.108 134 Y CA -0.932 56.844 58.100 -0.539 0.000 1.033 134 Y CB 1.322 39.484 38.460 -0.497 0.000 1.318 134 Y HN 0.558 nan 8.280 nan 0.000 0.459 135 G N 0.107 108.875 108.800 -0.053 0.000 2.570 135 G HA2 0.836 4.822 3.960 0.044 0.000 0.310 135 G HA3 0.836 4.822 3.960 0.044 0.000 0.310 135 G C -1.948 173.036 174.900 0.139 0.000 1.266 135 G CA -0.398 44.812 45.100 0.185 0.000 0.825 135 G HN 1.449 nan 8.290 nan 0.000 0.483 136 A N -1.521 121.414 122.820 0.191 0.000 2.583 136 A HA 0.776 5.123 4.320 0.044 0.000 0.289 136 A C -0.884 176.806 177.584 0.177 0.000 1.151 136 A CA -0.440 51.691 52.037 0.156 0.000 0.695 136 A CB 1.076 20.143 19.000 0.112 0.000 1.290 136 A HN 1.525 nan 8.150 nan 0.000 0.419 137 V N 1.464 121.464 119.914 0.144 0.000 2.585 137 V HA 0.196 4.342 4.120 0.044 0.000 0.296 137 V C 1.007 177.190 176.094 0.147 0.000 1.035 137 V CA 0.162 62.546 62.300 0.140 0.000 1.084 137 V CB 0.548 32.444 31.823 0.122 0.000 0.953 137 V HN 0.890 nan 8.190 nan 0.000 0.483 138 R N 4.684 125.272 120.500 0.148 0.000 2.484 138 R HA 0.037 4.403 4.340 0.044 0.000 0.293 138 R C 0.320 176.708 176.300 0.145 0.000 1.023 138 R CA 0.491 56.679 56.100 0.147 0.000 1.037 138 R CB -0.276 30.097 30.300 0.123 0.000 0.951 138 R HN 0.840 nan 8.270 nan 0.000 0.418 139 D N 1.730 122.211 120.400 0.134 0.000 2.800 139 D HA -0.150 4.516 4.640 0.044 0.000 0.232 139 D C -0.271 176.129 176.300 0.167 0.000 1.137 139 D CA 1.688 55.765 54.000 0.128 0.000 0.718 139 D CB -1.175 39.700 40.800 0.124 0.000 1.084 139 D HN 0.730 nan 8.370 nan 0.000 0.432 140 G N -0.977 107.902 108.800 0.131 0.000 2.644 140 G HA2 0.491 4.478 3.960 0.044 0.000 0.307 140 G HA3 0.491 4.478 3.960 0.044 0.000 0.307 140 G C 1.053 175.992 174.900 0.064 0.000 1.250 140 G CA 0.141 45.292 45.100 0.085 0.000 0.996 140 G HN 0.107 nan 8.290 nan 0.000 0.489 141 S N -1.113 114.598 115.700 0.018 0.000 2.423 141 S HA -0.118 4.378 4.470 0.044 0.000 0.231 141 S C 2.008 176.648 174.600 0.067 0.000 1.014 141 S CA 2.024 60.254 58.200 0.049 0.000 0.965 141 S CB -0.440 62.769 63.200 0.014 0.000 0.785 141 S HN 0.442 nan 8.310 nan 0.000 0.495 142 T N 2.457 117.042 114.554 0.053 0.000 2.737 142 T HA 0.044 4.420 4.350 0.044 0.000 0.265 142 T C 1.737 176.609 174.700 0.286 0.000 1.038 142 T CA 1.452 63.638 62.100 0.143 0.000 1.144 142 T CB -0.396 68.533 68.868 0.101 0.000 0.866 142 T HN 0.430 nan 8.240 nan 0.000 0.434 143 M N 1.007 120.709 119.600 0.170 0.000 2.117 143 M HA -0.156 4.350 4.480 0.044 0.000 0.262 143 M C 2.137 178.392 176.300 -0.076 0.000 1.065 143 M CA 1.661 57.034 55.300 0.122 0.000 1.114 143 M CB -0.621 32.050 32.600 0.118 0.000 1.361 143 M HN 0.189 nan 8.290 nan 0.000 0.408 144 T N 0.697 115.225 114.554 -0.043 0.000 2.788 144 T HA -0.181 4.195 4.350 0.044 0.000 0.268 144 T C 1.330 175.947 174.700 -0.137 0.000 1.044 144 T CA 1.694 63.718 62.100 -0.127 0.000 1.139 144 T CB -0.614 68.243 68.868 -0.019 0.000 0.867 144 T HN 0.525 nan 8.240 nan 0.000 0.454 145 F N 1.218 121.074 119.950 -0.155 0.000 2.095 145 F HA -0.121 4.432 4.527 0.044 0.000 0.298 145 F C 1.691 177.279 175.800 -0.354 0.000 1.104 145 F CA 1.346 59.200 58.000 -0.244 0.000 1.232 145 F CB -0.498 38.328 39.000 -0.290 0.000 0.987 145 F HN 0.108 nan 8.300 nan 0.000 0.475 146 F N 0.697 120.549 119.950 -0.163 0.000 2.206 146 F HA -0.061 4.493 4.527 0.044 0.000 0.298 146 F C 2.494 177.930 175.800 -0.607 0.000 1.090 146 F CA 1.608 59.473 58.000 -0.225 0.000 1.323 146 F CB -0.751 38.325 39.000 0.127 0.000 1.028 146 F HN -0.097 nan 8.300 nan 0.000 0.492 147 K N 0.778 120.564 120.400 -1.024 0.000 2.147 147 K HA -0.156 4.190 4.320 0.044 0.000 0.205 147 K C 1.440 177.666 176.600 -0.624 0.000 1.049 147 K CA 1.386 56.714 56.287 -1.598 0.000 0.936 147 K CB -0.007 31.699 32.500 -1.323 0.000 0.722 147 K HN 0.194 nan 8.250 nan 0.000 0.446 148 K N 0.089 120.219 120.400 -0.449 0.000 2.367 148 K HA 0.083 4.429 4.320 0.044 0.000 0.194 148 K C 0.314 176.732 176.600 -0.303 0.000 1.027 148 K CA -0.208 55.906 56.287 -0.288 0.000 1.075 148 K CB 0.852 33.219 32.500 -0.222 0.000 0.845 148 K HN -0.071 nan 8.250 nan 0.000 0.529 149 S N 1.449 116.893 115.700 -0.426 0.000 2.533 149 S HA 0.061 4.557 4.470 0.044 0.000 0.282 149 S C 0.621 175.116 174.600 -0.174 0.000 1.304 149 S CA -0.101 57.849 58.200 -0.418 0.000 1.063 149 S CB 0.537 63.390 63.200 -0.579 0.000 0.881 149 S HN 0.158 nan 8.310 nan 0.000 0.493 150 K N 3.811 124.125 120.400 -0.144 0.000 2.374 150 K HA 0.281 4.627 4.320 0.044 0.000 0.196 150 K C -0.068 176.493 176.600 -0.064 0.000 1.023 150 K CA 0.100 56.340 56.287 -0.077 0.000 1.103 150 K CB 0.169 32.624 32.500 -0.074 0.000 0.848 150 K HN 0.594 nan 8.250 nan 0.000 0.528 151 I N 2.187 122.708 120.570 -0.081 0.000 2.471 151 I HA -0.101 4.095 4.170 0.044 0.000 0.286 151 I C 1.676 177.732 176.117 -0.100 0.000 1.079 151 I CA -0.192 61.036 61.300 -0.119 0.000 1.398 151 I CB 1.449 39.322 38.000 -0.212 0.000 1.403 151 I HN 0.194 nan 8.210 nan 0.000 0.530 152 S N 3.298 118.942 115.700 -0.093 0.000 2.389 152 S HA -0.331 4.165 4.470 0.044 0.000 0.229 152 S C 2.010 176.594 174.600 -0.026 0.000 1.048 152 S CA 2.234 60.406 58.200 -0.046 0.000 1.117 152 S CB -0.797 62.372 63.200 -0.051 0.000 1.020 152 S HN 0.831 nan 8.310 nan 0.000 0.430 153 T N 0.490 114.974 114.554 -0.116 0.000 2.720 153 T HA -0.147 4.229 4.350 0.044 0.000 0.268 153 T C 1.595 176.379 174.700 0.141 0.000 1.037 153 T CA 1.598 63.661 62.100 -0.062 0.000 1.144 153 T CB -0.748 68.010 68.868 -0.185 0.000 0.864 153 T HN 0.670 nan 8.240 nan 0.000 0.444 154 Y N 0.475 120.851 120.300 0.126 0.000 2.373 154 Y HA 0.062 4.638 4.550 0.044 0.000 0.293 154 Y C 2.773 178.855 175.900 0.303 0.000 1.129 154 Y CA 0.876 59.114 58.100 0.231 0.000 1.226 154 Y CB -0.024 38.402 38.460 -0.057 0.000 1.000 154 Y HN 0.367 nan 8.280 nan 0.000 0.549 155 E N 1.158 121.545 120.200 0.311 0.000 2.107 155 E HA -0.198 4.178 4.350 0.044 0.000 0.191 155 E C 2.132 178.913 176.600 0.302 0.000 0.982 155 E CA 0.688 57.255 56.400 0.278 0.000 0.809 155 E CB 0.070 29.855 29.700 0.142 0.000 0.756 155 E HN 0.319 nan 8.360 nan 0.000 0.459 156 K N 0.110 120.659 120.400 0.247 0.000 2.057 156 K HA -0.120 4.226 4.320 0.044 0.000 0.206 156 K C 2.144 178.935 176.600 0.317 0.000 1.050 156 K CA 1.330 57.750 56.287 0.221 0.000 0.935 156 K CB 0.011 32.606 32.500 0.158 0.000 0.715 156 K HN 0.137 nan 8.250 nan 0.000 0.439 157 M N -0.430 119.416 119.600 0.410 0.000 2.175 157 M HA -0.184 4.323 4.480 0.044 0.000 0.264 157 M C 2.045 178.685 176.300 0.566 0.000 1.063 157 M CA 1.441 57.057 55.300 0.527 0.000 1.119 157 M CB -0.399 32.470 32.600 0.448 0.000 1.377 157 M HN 0.421 nan 8.290 nan 0.000 0.415 158 W N 1.172 122.696 121.300 0.373 0.000 2.363 158 W HA -0.188 4.499 4.660 0.046 0.000 0.296 158 W C 2.148 178.787 176.519 0.200 0.000 1.212 158 W CA 1.310 58.826 57.345 0.285 0.000 1.260 158 W CB -0.045 29.577 29.460 0.270 0.000 1.131 158 W HN 0.224 nan 8.180 nan 0.000 0.530 159 A N 0.558 123.423 122.820 0.073 0.000 1.908 159 A HA -0.261 4.086 4.320 0.044 0.000 0.218 159 A C 1.830 179.337 177.584 -0.129 0.000 1.181 159 A CA 1.703 53.678 52.037 -0.104 0.000 0.627 159 A CB -1.547 17.479 19.000 0.043 0.000 0.818 159 A HN 0.479 nan 8.150 nan 0.000 0.445 160 F N 1.263 121.156 119.950 -0.096 0.000 2.075 160 F HA -0.204 4.349 4.527 0.044 0.000 0.297 160 F C 2.442 178.082 175.800 -0.266 0.000 1.113 160 F CA 2.295 60.198 58.000 -0.162 0.000 1.218 160 F CB -0.268 38.645 39.000 -0.146 0.000 0.984 160 F HN 0.320 nan 8.300 nan 0.000 0.472 161 M N -0.411 119.205 119.600 0.026 0.000 2.476 161 M HA 0.019 4.526 4.480 0.044 0.000 0.262 161 M C 1.806 177.897 176.300 -0.348 0.000 1.079 161 M CA 1.601 56.849 55.300 -0.087 0.000 1.104 161 M CB -0.789 31.904 32.600 0.155 0.000 1.409 161 M HN 0.242 nan 8.290 nan 0.000 0.467 162 S N 0.210 115.507 115.700 -0.673 0.000 2.486 162 S HA 0.012 4.508 4.470 0.044 0.000 0.220 162 S C 1.953 176.265 174.600 -0.480 0.000 1.011 162 S CA 0.488 58.183 58.200 -0.841 0.000 0.921 162 S CB -0.380 61.883 63.200 -1.561 0.000 0.785 162 S HN 0.678 nan 8.310 nan 0.000 0.517 163 S N 1.976 117.416 115.700 -0.433 0.000 2.362 163 S HA 0.129 4.625 4.470 0.044 0.000 0.221 163 S C 1.759 176.169 174.600 -0.318 0.000 1.032 163 S CA 0.176 58.177 58.200 -0.333 0.000 0.973 163 S CB -0.509 62.492 63.200 -0.332 0.000 0.849 163 S HN 0.447 nan 8.310 nan 0.000 0.465 164 R N 1.477 121.729 120.500 -0.414 0.000 2.449 164 R HA 0.236 4.602 4.340 0.044 0.000 0.262 164 R C 2.103 178.267 176.300 -0.226 0.000 1.006 164 R CA -0.042 55.849 56.100 -0.350 0.000 1.104 164 R CB -0.265 29.720 30.300 -0.524 0.000 1.206 164 R HN 0.615 nan 8.270 nan 0.000 0.538 165 Q N 1.026 120.696 119.800 -0.217 0.000 1.928 165 Q HA -0.379 3.988 4.340 0.044 0.000 0.223 165 Q C 1.180 177.142 176.000 -0.063 0.000 1.042 165 Q CA 2.389 58.110 55.803 -0.136 0.000 0.892 165 Q CB -0.135 28.525 28.738 -0.130 0.000 1.001 165 Q HN 0.501 nan 8.270 nan 0.000 0.419 166 Q N -0.490 119.273 119.800 -0.061 0.000 2.344 166 Q HA -0.197 4.169 4.340 0.044 0.000 0.212 166 Q C 2.069 178.049 176.000 -0.033 0.000 0.991 166 Q CA 1.840 57.622 55.803 -0.036 0.000 0.897 166 Q CB -0.105 28.608 28.738 -0.041 0.000 0.915 166 Q HN 0.582 nan 8.270 nan 0.000 0.438 167 S N -1.238 114.432 115.700 -0.050 0.000 2.591 167 S HA 0.231 4.727 4.470 0.044 0.000 0.235 167 S C 2.104 176.705 174.600 0.001 0.000 1.074 167 S CA 0.197 58.372 58.200 -0.041 0.000 0.925 167 S CB -0.094 63.071 63.200 -0.058 0.000 0.818 167 S HN 0.300 nan 8.310 nan 0.000 0.535 168 A N 2.166 124.999 122.820 0.023 0.000 1.902 168 A HA 0.271 4.617 4.320 0.044 0.000 0.217 168 A C 1.144 178.858 177.584 0.217 0.000 1.181 168 A CA 0.723 52.858 52.037 0.164 0.000 0.623 168 A CB -0.892 18.148 19.000 0.066 0.000 0.818 168 A HN 0.562 nan 8.150 nan 0.000 0.443 169 L N 0.861 122.162 121.223 0.129 0.000 2.371 169 L HA 0.393 4.760 4.340 0.044 0.000 0.272 169 L C 0.077 177.010 176.870 0.104 0.000 1.124 169 L CA -0.754 54.178 54.840 0.153 0.000 0.816 169 L CB 1.309 43.457 42.059 0.149 0.000 1.129 169 L HN 0.297 nan 8.230 nan 0.000 0.448 170 V N 0.165 120.150 119.914 0.119 0.000 2.994 170 V HA 0.378 4.525 4.120 0.044 0.000 0.318 170 V C 0.749 176.894 176.094 0.086 0.000 1.085 170 V CA -0.853 61.490 62.300 0.072 0.000 0.998 170 V CB 1.830 33.693 31.823 0.066 0.000 1.063 170 V HN 0.779 nan 8.190 nan 0.000 0.447 171 K N 1.474 121.914 120.400 0.067 0.000 2.103 171 K HA -0.013 4.334 4.320 0.044 0.000 0.204 171 K C 0.437 177.096 176.600 0.098 0.000 1.052 171 K CA 1.697 58.029 56.287 0.075 0.000 0.945 171 K CB 0.066 32.599 32.500 0.054 0.000 0.722 171 K HN 1.057 nan 8.250 nan 0.000 0.443 172 N N -3.165 115.595 118.700 0.099 0.000 2.934 172 N HA 0.115 4.881 4.740 0.044 0.000 0.253 172 N C -0.141 175.443 175.510 0.123 0.000 1.466 172 N CA -0.647 52.477 53.050 0.124 0.000 0.858 172 N CB 1.112 39.663 38.487 0.107 0.000 1.459 172 N HN -0.302 nan 8.380 nan 0.000 0.532 173 S N -0.687 115.096 115.700 0.140 0.000 2.382 173 S HA -0.114 4.382 4.470 0.044 0.000 0.228 173 S C 0.647 175.320 174.600 0.122 0.000 1.027 173 S CA 1.186 59.468 58.200 0.137 0.000 0.991 173 S CB -0.500 62.789 63.200 0.149 0.000 0.823 173 S HN 0.588 nan 8.310 nan 0.000 0.469 174 D N 1.134 121.599 120.400 0.108 0.000 2.144 174 D HA -0.124 4.542 4.640 0.044 0.000 0.199 174 D C 1.939 178.284 176.300 0.075 0.000 0.984 174 D CA 0.949 55.005 54.000 0.093 0.000 0.834 174 D CB -0.284 40.566 40.800 0.084 0.000 0.955 174 D HN 0.558 nan 8.370 nan 0.000 0.465 175 E N 0.107 120.346 120.200 0.065 0.000 2.152 175 E HA -0.083 4.293 4.350 0.044 0.000 0.192 175 E C 2.069 178.682 176.600 0.022 0.000 0.983 175 E CA 1.011 57.432 56.400 0.035 0.000 0.818 175 E CB -0.116 29.601 29.700 0.027 0.000 0.758 175 E HN 0.241 nan 8.360 nan 0.000 0.467 176 G N 1.149 109.991 108.800 0.070 0.000 2.394 176 G HA2 -0.192 3.794 3.960 0.044 0.000 0.215 176 G HA3 -0.192 3.794 3.960 0.044 0.000 0.215 176 G C 1.566 176.557 174.900 0.153 0.000 1.165 176 G CA 0.583 45.753 45.100 0.117 0.000 0.784 176 G HN 0.222 nan 8.290 nan 0.000 0.535 177 I N 0.017 120.667 120.570 0.134 0.000 2.286 177 I HA -0.161 4.035 4.170 0.044 0.000 0.248 177 I C 2.834 179.010 176.117 0.097 0.000 1.115 177 I CA 1.029 62.407 61.300 0.130 0.000 1.392 177 I CB -0.074 37.994 38.000 0.114 0.000 1.065 177 I HN 0.135 nan 8.210 nan 0.000 0.418 178 Q N 0.773 120.612 119.800 0.064 0.000 2.167 178 Q HA -0.206 4.160 4.340 0.044 0.000 0.202 178 Q C 2.158 178.170 176.000 0.020 0.000 0.970 178 Q CA 1.446 57.272 55.803 0.037 0.000 0.855 178 Q CB -0.189 28.562 28.738 0.023 0.000 0.911 178 Q HN 0.200 nan 8.270 nan 0.000 0.438 179 R N -0.978 119.513 120.500 -0.016 0.000 2.115 179 R HA -0.028 4.338 4.340 0.044 0.000 0.230 179 R C 1.761 178.105 176.300 0.073 0.000 1.111 179 R CA 1.202 57.241 56.100 -0.102 0.000 0.976 179 R CB -0.495 29.541 30.300 -0.441 0.000 0.870 179 R HN 0.178 nan 8.270 nan 0.000 0.445 180 V N 0.570 120.608 119.914 0.207 0.000 2.453 180 V HA -0.170 3.977 4.120 0.044 0.000 0.247 180 V C 2.223 178.401 176.094 0.139 0.000 1.048 180 V CA 1.604 64.072 62.300 0.281 0.000 1.049 180 V CB -0.390 31.592 31.823 0.265 0.000 0.672 180 V HN 0.275 nan 8.190 nan 0.000 0.457 181 L N 0.548 121.823 121.223 0.088 0.000 2.044 181 L HA -0.105 4.261 4.340 0.044 0.000 0.205 181 L C 2.539 179.430 176.870 0.036 0.000 1.075 181 L CA 2.086 56.953 54.840 0.045 0.000 0.747 181 L CB -0.829 41.251 42.059 0.035 0.000 0.903 181 L HN 0.544 nan 8.230 nan 0.000 0.435 182 T N -4.647 109.929 114.554 0.037 0.000 3.107 182 T HA 0.137 4.514 4.350 0.044 0.000 0.249 182 T C 0.496 175.219 174.700 0.038 0.000 1.096 182 T CA -0.091 62.025 62.100 0.027 0.000 1.012 182 T CB 0.013 68.889 68.868 0.013 0.000 0.977 182 T HN 0.125 nan 8.240 nan 0.000 0.527 183 T N 0.965 115.561 114.554 0.070 0.000 2.787 183 T HA 0.357 4.733 4.350 0.044 0.000 0.297 183 T C -1.632 173.168 174.700 0.168 0.000 1.221 183 T CA -0.809 61.351 62.100 0.100 0.000 1.006 183 T CB 1.804 70.723 68.868 0.086 0.000 1.328 183 T HN -0.011 nan 8.240 nan 0.000 0.509 184 D N 1.328 121.841 120.400 0.189 0.000 2.517 184 D HA 0.260 4.927 4.640 0.044 0.000 0.220 184 D C -1.389 175.128 176.300 0.362 0.000 1.158 184 D CA 0.018 54.168 54.000 0.250 0.000 0.992 184 D CB -0.479 40.435 40.800 0.190 0.000 1.058 184 D HN 0.428 nan 8.370 nan 0.000 0.516 185 Y N 1.166 121.624 120.300 0.264 0.000 2.504 185 Y HA 0.552 5.129 4.550 0.043 0.000 0.344 185 Y C -1.477 174.611 175.900 0.314 0.000 1.023 185 Y CA -1.052 57.183 58.100 0.226 0.000 1.020 185 Y CB 1.725 40.276 38.460 0.151 0.000 1.282 185 Y HN 0.233 nan 8.280 nan 0.000 0.454 186 A N 6.676 129.259 122.820 -0.396 0.000 2.303 186 A HA 0.590 4.937 4.320 0.044 0.000 0.320 186 A C -1.830 175.444 177.584 -0.516 0.000 1.192 186 A CA -0.783 51.084 52.037 -0.284 0.000 0.821 186 A CB 0.825 19.520 19.000 -0.508 0.000 1.188 186 A HN 0.797 nan 8.150 nan 0.000 0.492 187 L N 3.898 125.044 121.223 -0.128 0.000 2.275 187 L HA 0.318 4.685 4.340 0.044 0.000 0.288 187 L C -0.932 175.928 176.870 -0.017 0.000 1.046 187 L CA -0.770 54.068 54.840 -0.004 0.000 0.805 187 L CB 1.063 43.253 42.059 0.219 0.000 1.193 187 L HN 0.534 nan 8.230 nan 0.000 0.426 188 L N 6.699 127.899 121.223 -0.038 0.000 2.363 188 L HA 0.321 4.687 4.340 0.044 0.000 0.286 188 L C 0.123 177.011 176.870 0.029 0.000 1.106 188 L CA 0.607 55.424 54.840 -0.039 0.000 0.859 188 L CB 0.656 42.640 42.059 -0.126 0.000 1.223 188 L HN 0.713 nan 8.230 nan 0.000 0.446 189 M N 2.508 122.130 119.600 0.036 0.000 2.619 189 M HA 0.424 4.931 4.480 0.044 0.000 0.297 189 M C -0.499 175.822 176.300 0.035 0.000 1.229 189 M CA -0.685 54.649 55.300 0.056 0.000 0.860 189 M CB 2.755 35.413 32.600 0.095 0.000 1.741 189 M HN 0.460 nan 8.290 nan 0.000 0.462 190 E N 0.858 121.084 120.200 0.044 0.000 2.383 190 E HA 0.093 4.470 4.350 0.044 0.000 0.264 190 E C 0.890 177.528 176.600 0.063 0.000 1.050 190 E CA 0.178 56.590 56.400 0.020 0.000 0.896 190 E CB 0.954 30.678 29.700 0.040 0.000 0.982 190 E HN 0.802 nan 8.360 nan 0.000 0.424 191 S N 1.335 117.041 115.700 0.010 0.000 2.402 191 S HA -0.245 4.252 4.470 0.044 0.000 0.233 191 S C 1.912 176.579 174.600 0.112 0.000 1.030 191 S CA 1.871 60.093 58.200 0.036 0.000 1.003 191 S CB -0.700 62.485 63.200 -0.025 0.000 0.813 191 S HN 0.728 nan 8.310 nan 0.000 0.477 192 T N -1.425 113.218 114.554 0.149 0.000 3.043 192 T HA 0.157 4.533 4.350 0.044 0.000 0.263 192 T C 1.881 176.914 174.700 0.554 0.000 1.094 192 T CA 1.007 63.289 62.100 0.303 0.000 1.127 192 T CB -0.554 68.453 68.868 0.231 0.000 0.905 192 T HN 0.355 nan 8.240 nan 0.000 0.490 193 S N 1.154 117.117 115.700 0.438 0.000 2.395 193 S HA 0.230 4.726 4.470 0.044 0.000 0.225 193 S C 1.897 176.682 174.600 0.307 0.000 1.027 193 S CA 0.596 59.033 58.200 0.394 0.000 0.965 193 S CB -0.351 63.053 63.200 0.339 0.000 0.812 193 S HN 0.487 nan 8.310 nan 0.000 0.482 194 I N 1.460 122.173 120.570 0.239 0.000 2.315 194 I HA -0.151 4.045 4.170 0.044 0.000 0.248 194 I C 2.639 178.871 176.117 0.192 0.000 1.117 194 I CA 1.129 62.537 61.300 0.179 0.000 1.404 194 I CB -0.348 37.726 38.000 0.124 0.000 1.071 194 I HN 0.378 nan 8.210 nan 0.000 0.419 195 E N 0.769 121.119 120.200 0.250 0.000 2.085 195 E HA -0.297 4.079 4.350 0.044 0.000 0.194 195 E C 2.251 179.030 176.600 0.299 0.000 0.994 195 E CA 1.483 58.044 56.400 0.267 0.000 0.801 195 E CB -0.161 29.732 29.700 0.321 0.000 0.743 195 E HN 0.496 nan 8.360 nan 0.000 0.453 196 Y N 0.506 120.922 120.300 0.193 0.000 2.200 196 Y HA -0.190 4.387 4.550 0.045 0.000 0.290 196 Y C 1.987 177.870 175.900 -0.027 0.000 1.137 196 Y CA 1.430 59.500 58.100 -0.050 0.000 1.163 196 Y CB -0.152 38.085 38.460 -0.371 0.000 0.988 196 Y HN -0.091 nan 8.280 nan 0.000 0.518 197 V N -0.247 119.694 119.914 0.046 0.000 2.283 197 V HA -0.282 3.864 4.120 0.044 0.000 0.243 197 V C 2.542 178.607 176.094 -0.048 0.000 1.039 197 V CA 2.428 64.714 62.300 -0.023 0.000 1.016 197 V CB -1.452 30.423 31.823 0.087 0.000 0.650 197 V HN 0.625 nan 8.190 nan 0.000 0.449 198 T N -1.122 113.439 114.554 0.012 0.000 2.929 198 T HA -0.298 4.078 4.350 0.044 0.000 0.271 198 T C 1.750 176.438 174.700 -0.019 0.000 1.085 198 T CA 1.763 63.868 62.100 0.008 0.000 1.125 198 T CB -0.383 68.508 68.868 0.038 0.000 0.874 198 T HN 0.433 nan 8.240 nan 0.000 0.494 199 Q N 1.185 120.962 119.800 -0.038 0.000 2.369 199 Q HA 0.078 4.445 4.340 0.044 0.000 0.206 199 Q C 2.016 177.950 176.000 -0.110 0.000 0.963 199 Q CA 1.156 56.927 55.803 -0.054 0.000 0.894 199 Q CB -0.060 28.652 28.738 -0.044 0.000 0.965 199 Q HN 0.605 nan 8.270 nan 0.000 0.475 200 R N -0.704 119.703 120.500 -0.155 0.000 2.476 200 R HA 0.269 4.635 4.340 0.044 0.000 0.276 200 R C -0.327 175.919 176.300 -0.090 0.000 0.941 200 R CA 0.017 56.024 56.100 -0.154 0.000 1.088 200 R CB 0.685 30.828 30.300 -0.262 0.000 1.216 200 R HN -0.023 nan 8.270 nan 0.000 0.533 201 N N 0.659 119.322 118.700 -0.063 0.000 2.594 201 N HA 0.020 4.786 4.740 0.044 0.000 0.280 201 N C 0.358 175.852 175.510 -0.027 0.000 1.156 201 N CA -0.407 52.621 53.050 -0.037 0.000 0.831 201 N CB 1.157 39.628 38.487 -0.027 0.000 1.379 201 N HN 0.158 nan 8.380 nan 0.000 0.536 202 C N 1.528 120.814 119.300 -0.024 0.000 2.485 202 C HA 0.197 4.683 4.460 0.044 0.000 0.283 202 C C 1.451 176.430 174.990 -0.018 0.000 1.478 202 C CA -0.331 58.676 59.018 -0.018 0.000 1.741 202 C CB -0.919 26.811 27.740 -0.015 0.000 1.675 202 C HN 0.543 nan 8.230 nan 0.000 0.573 203 N N 0.467 119.153 118.700 -0.023 0.000 2.424 203 N HA 0.155 4.921 4.740 0.044 0.000 0.178 203 N C 0.064 175.550 175.510 -0.041 0.000 1.060 203 N CA 0.469 53.499 53.050 -0.033 0.000 0.901 203 N CB 0.169 38.635 38.487 -0.035 0.000 0.979 203 N HN 0.406 nan 8.380 nan 0.000 0.451 204 L N 0.020 121.229 121.223 -0.023 0.000 2.360 204 L HA 0.432 4.799 4.340 0.044 0.000 0.271 204 L C 0.584 177.458 176.870 0.007 0.000 1.057 204 L CA 0.091 54.925 54.840 -0.010 0.000 0.803 204 L CB 1.638 43.705 42.059 0.013 0.000 1.207 204 L HN -0.181 nan 8.230 nan 0.000 0.445 205 T N 0.797 115.368 114.554 0.028 0.000 2.821 205 T HA 0.302 4.678 4.350 0.044 0.000 0.306 205 T C -1.478 173.265 174.700 0.071 0.000 1.313 205 T CA -0.593 61.533 62.100 0.043 0.000 1.012 205 T CB 1.353 70.241 68.868 0.034 0.000 1.298 205 T HN 0.594 nan 8.240 nan 0.000 0.502 206 Q N 2.860 122.697 119.800 0.061 0.000 2.274 206 Q HA 0.476 4.842 4.340 0.044 0.000 0.256 206 Q C -0.737 175.296 176.000 0.055 0.000 0.927 206 Q CA -0.763 55.076 55.803 0.060 0.000 0.939 206 Q CB 0.550 29.317 28.738 0.047 0.000 1.201 206 Q HN 0.516 nan 8.270 nan 0.000 0.426 207 I N 4.042 124.644 120.570 0.054 0.000 2.365 207 I HA 0.382 4.579 4.170 0.044 0.000 0.291 207 I C 1.104 177.228 176.117 0.012 0.000 1.004 207 I CA 0.779 62.103 61.300 0.040 0.000 1.311 207 I CB 0.072 38.091 38.000 0.031 0.000 1.401 207 I HN 0.977 nan 8.210 nan 0.000 0.491 208 G N 5.018 113.825 108.800 0.011 0.000 2.645 208 G HA2 -0.074 3.912 3.960 0.044 0.000 0.246 208 G HA3 -0.074 3.912 3.960 0.044 0.000 0.246 208 G C 0.104 175.006 174.900 0.002 0.000 1.322 208 G CA -0.239 44.864 45.100 0.005 0.000 0.898 208 G HN 1.022 nan 8.290 nan 0.000 0.573 209 G N -1.873 106.926 108.800 -0.002 0.000 2.795 209 G HA2 0.701 4.687 3.960 0.044 0.000 0.267 209 G HA3 0.701 4.687 3.960 0.044 0.000 0.267 209 G C -0.462 174.422 174.900 -0.027 0.000 1.362 209 G CA -0.676 44.417 45.100 -0.011 0.000 1.048 209 G HN 0.892 nan 8.290 nan 0.000 0.547 210 L N 0.308 121.505 121.223 -0.044 0.000 2.416 210 L HA 0.269 4.635 4.340 0.044 0.000 0.272 210 L C 1.672 178.490 176.870 -0.087 0.000 1.161 210 L CA 0.244 55.036 54.840 -0.079 0.000 0.845 210 L CB 1.034 43.037 42.059 -0.093 0.000 1.119 210 L HN 0.421 nan 8.230 nan 0.000 0.464 211 I N 1.146 121.625 120.570 -0.152 0.000 2.716 211 I HA -0.060 4.136 4.170 0.044 0.000 0.259 211 I C 0.087 176.077 176.117 -0.211 0.000 1.172 211 I CA 0.610 61.804 61.300 -0.177 0.000 1.478 211 I CB -0.030 37.735 38.000 -0.391 0.000 1.104 211 I HN 0.777 nan 8.210 nan 0.000 0.439 212 D N -1.317 118.918 120.400 -0.274 0.000 2.643 212 D HA 0.236 4.902 4.640 0.044 0.000 0.283 212 D C -0.900 175.286 176.300 -0.188 0.000 1.242 212 D CA -0.569 53.298 54.000 -0.222 0.000 0.863 212 D CB 1.584 42.180 40.800 -0.340 0.000 1.382 212 D HN -0.240 nan 8.370 nan 0.000 0.444 213 S N -1.008 114.604 115.700 -0.147 0.000 2.561 213 S HA 0.733 5.230 4.470 0.044 0.000 0.303 213 S C -0.923 173.584 174.600 -0.155 0.000 1.110 213 S CA -0.614 57.500 58.200 -0.144 0.000 1.034 213 S CB 0.294 63.431 63.200 -0.106 0.000 1.010 213 S HN 0.659 nan 8.310 nan 0.000 0.482 214 K N 2.273 122.556 120.400 -0.196 0.000 2.491 214 K HA 0.795 5.141 4.320 0.044 0.000 0.275 214 K C -0.326 176.106 176.600 -0.281 0.000 0.982 214 K CA -1.254 54.905 56.287 -0.213 0.000 0.794 214 K CB 0.487 32.860 32.500 -0.211 0.000 1.488 214 K HN 0.671 nan 8.250 nan 0.000 0.360 215 G N -0.410 108.203 108.800 -0.311 0.000 2.708 215 G HA2 0.530 4.517 3.960 0.044 0.000 0.289 215 G HA3 0.530 4.517 3.960 0.044 0.000 0.289 215 G C -1.983 172.692 174.900 -0.375 0.000 1.416 215 G CA -0.863 44.001 45.100 -0.393 0.000 0.829 215 G HN 0.402 nan 8.290 nan 0.000 0.480 216 Y N -0.468 119.531 120.300 -0.502 0.000 2.342 216 Y HA 0.601 5.175 4.550 0.040 0.000 0.334 216 Y C 0.885 176.293 175.900 -0.820 0.000 1.067 216 Y CA -0.557 57.151 58.100 -0.653 0.000 1.128 216 Y CB 2.462 40.399 38.460 -0.870 0.000 1.200 216 Y HN 0.752 nan 8.280 nan 0.000 0.464 217 G N 1.096 109.786 108.800 -0.183 0.000 2.672 217 G HA2 0.495 4.481 3.960 0.044 0.000 0.292 217 G HA3 0.495 4.481 3.960 0.044 0.000 0.292 217 G C -1.802 173.354 174.900 0.426 0.000 1.375 217 G CA -0.737 44.425 45.100 0.104 0.000 0.890 217 G HN 0.410 nan 8.290 nan 0.000 0.476 218 V N 0.618 120.796 119.914 0.440 0.000 2.488 218 V HA 0.540 4.686 4.120 0.044 0.000 0.277 218 V C 1.212 177.384 176.094 0.130 0.000 1.046 218 V CA 0.311 62.780 62.300 0.281 0.000 0.986 218 V CB 1.034 32.972 31.823 0.192 0.000 0.989 218 V HN 0.934 nan 8.190 nan 0.000 0.475 219 G N 3.384 112.165 108.800 -0.030 0.000 2.425 219 G HA2 0.670 4.656 3.960 0.044 0.000 0.302 219 G HA3 0.670 4.656 3.960 0.044 0.000 0.302 219 G C -0.172 174.582 174.900 -0.243 0.000 1.159 219 G CA 0.079 44.980 45.100 -0.333 0.000 0.865 219 G HN 0.886 nan 8.290 nan 0.000 0.515 220 T N -0.680 113.703 114.554 -0.285 0.000 2.868 220 T HA 0.680 5.057 4.350 0.044 0.000 0.306 220 T C -3.196 171.391 174.700 -0.188 0.000 1.224 220 T CA -1.640 60.355 62.100 -0.175 0.000 1.012 220 T CB 2.299 71.120 68.868 -0.080 0.000 1.221 220 T HN 0.266 nan 8.240 nan 0.000 0.499 221 P HA 0.300 nan 4.420 nan 0.000 0.272 221 P C 0.016 177.262 177.300 -0.090 0.000 1.240 221 P CA -0.609 62.418 63.100 -0.121 0.000 0.791 221 P CB 0.306 32.012 31.700 0.010 0.000 0.978 222 I N 1.242 121.745 120.570 -0.112 0.000 2.752 222 I HA -0.019 4.177 4.170 0.044 0.000 0.289 222 I C 1.487 177.594 176.117 -0.017 0.000 1.197 222 I CA 1.404 62.658 61.300 -0.078 0.000 1.432 222 I CB -0.521 37.426 38.000 -0.087 0.000 1.359 222 I HN 0.726 nan 8.210 nan 0.000 0.571 223 G N 4.031 112.820 108.800 -0.019 0.000 2.148 223 G HA2 -0.285 3.701 3.960 0.044 0.000 0.254 223 G HA3 -0.285 3.701 3.960 0.044 0.000 0.254 223 G C 0.421 175.321 174.900 0.001 0.000 0.981 223 G CA 0.399 45.495 45.100 -0.005 0.000 0.670 223 G HN 0.729 nan 8.290 nan 0.000 0.528 224 S N 1.063 116.770 115.700 0.011 0.000 2.549 224 S HA 0.464 4.960 4.470 0.044 0.000 0.283 224 S C 0.352 174.953 174.600 0.003 0.000 1.320 224 S CA -0.266 57.955 58.200 0.035 0.000 1.058 224 S CB 1.232 64.480 63.200 0.080 0.000 0.882 224 S HN 0.232 nan 8.310 nan 0.000 0.498 225 P HA -0.084 nan 4.420 nan 0.000 0.223 225 P C 0.599 177.803 177.300 -0.159 0.000 1.151 225 P CA 1.155 64.159 63.100 -0.161 0.000 0.787 225 P CB -0.090 31.438 31.700 -0.286 0.000 0.788 226 Y N -0.090 120.193 120.300 -0.029 0.000 2.373 226 Y HA -0.038 4.534 4.550 0.037 0.000 0.293 226 Y C 3.004 178.901 175.900 -0.005 0.000 1.129 226 Y CA 0.508 58.593 58.100 -0.025 0.000 1.226 226 Y CB -0.574 37.836 38.460 -0.083 0.000 1.000 226 Y HN -0.173 nan 8.280 nan 0.000 0.549 227 R N 1.054 121.634 120.500 0.133 0.000 2.097 227 R HA -0.205 4.162 4.340 0.044 0.000 0.236 227 R C 1.336 177.689 176.300 0.088 0.000 1.135 227 R CA 2.290 58.444 56.100 0.090 0.000 0.934 227 R CB -0.649 29.680 30.300 0.048 0.000 0.846 227 R HN 0.319 nan 8.270 nan 0.000 0.431 228 D N 0.427 120.865 120.400 0.063 0.000 2.178 228 D HA -0.129 4.538 4.640 0.044 0.000 0.201 228 D C 1.898 178.240 176.300 0.071 0.000 0.980 228 D CA 1.140 55.175 54.000 0.058 0.000 0.842 228 D CB -0.026 40.794 40.800 0.034 0.000 0.948 228 D HN 0.334 nan 8.370 nan 0.000 0.472 229 K N 0.184 120.633 120.400 0.081 0.000 2.097 229 K HA 0.002 4.349 4.320 0.044 0.000 0.205 229 K C 2.267 178.945 176.600 0.131 0.000 1.050 229 K CA 0.491 56.839 56.287 0.102 0.000 0.938 229 K CB 0.127 32.698 32.500 0.119 0.000 0.718 229 K HN 0.161 nan 8.250 nan 0.000 0.442 230 I N 0.728 121.389 120.570 0.151 0.000 2.315 230 I HA -0.236 3.960 4.170 0.044 0.000 0.248 230 I C 2.088 178.284 176.117 0.131 0.000 1.117 230 I CA 1.123 62.514 61.300 0.152 0.000 1.404 230 I CB -0.359 37.730 38.000 0.149 0.000 1.071 230 I HN 0.166 nan 8.210 nan 0.000 0.419 231 T N 1.304 115.930 114.554 0.119 0.000 2.708 231 T HA -0.141 4.235 4.350 0.044 0.000 0.266 231 T C 1.918 176.675 174.700 0.094 0.000 1.037 231 T CA 1.428 63.594 62.100 0.111 0.000 1.146 231 T CB -0.247 68.677 68.868 0.093 0.000 0.865 231 T HN 0.230 nan 8.240 nan 0.000 0.435 232 I N 1.209 121.828 120.570 0.082 0.000 2.208 232 I HA -0.206 3.990 4.170 0.044 0.000 0.245 232 I C 2.851 179.010 176.117 0.070 0.000 1.097 232 I CA 1.144 62.484 61.300 0.068 0.000 1.363 232 I CB -0.439 37.596 38.000 0.059 0.000 1.051 232 I HN 0.198 nan 8.210 nan 0.000 0.413 233 A N 0.990 123.859 122.820 0.081 0.000 1.898 233 A HA -0.156 4.191 4.320 0.044 0.000 0.216 233 A C 2.303 179.930 177.584 0.071 0.000 1.181 233 A CA 1.398 53.478 52.037 0.071 0.000 0.620 233 A CB -0.775 18.274 19.000 0.081 0.000 0.819 233 A HN 0.362 nan 8.150 nan 0.000 0.442 234 I N -0.264 120.363 120.570 0.095 0.000 2.163 234 I HA -0.282 3.914 4.170 0.044 0.000 0.243 234 I C 2.349 178.527 176.117 0.102 0.000 1.085 234 I CA 1.233 62.603 61.300 0.116 0.000 1.347 234 I CB -0.380 37.726 38.000 0.177 0.000 1.044 234 I HN 0.294 nan 8.210 nan 0.000 0.408 235 L N 0.131 121.407 121.223 0.088 0.000 2.127 235 L HA -0.266 4.100 4.340 0.044 0.000 0.211 235 L C 2.690 179.595 176.870 0.058 0.000 1.089 235 L CA 1.374 56.256 54.840 0.071 0.000 0.757 235 L CB -0.598 41.497 42.059 0.060 0.000 0.899 235 L HN 0.401 nan 8.230 nan 0.000 0.434 236 Q N 0.572 120.404 119.800 0.053 0.000 2.016 236 Q HA -0.201 4.166 4.340 0.044 0.000 0.200 236 Q C 2.399 178.425 176.000 0.043 0.000 0.978 236 Q CA 1.498 57.326 55.803 0.042 0.000 0.833 236 Q CB -0.084 28.676 28.738 0.036 0.000 0.895 236 Q HN 0.502 nan 8.270 nan 0.000 0.427 237 L N 0.673 121.924 121.223 0.047 0.000 2.079 237 L HA -0.237 4.129 4.340 0.044 0.000 0.210 237 L C 2.782 179.691 176.870 0.065 0.000 1.081 237 L CA 1.599 56.467 54.840 0.046 0.000 0.752 237 L CB -0.542 41.540 42.059 0.038 0.000 0.896 237 L HN 0.422 nan 8.230 nan 0.000 0.433 238 Q N 0.372 120.218 119.800 0.076 0.000 2.016 238 Q HA -0.274 4.092 4.340 0.044 0.000 0.200 238 Q C 2.144 178.180 176.000 0.059 0.000 0.978 238 Q CA 1.871 57.724 55.803 0.083 0.000 0.833 238 Q CB 0.038 28.827 28.738 0.085 0.000 0.895 238 Q HN 0.372 nan 8.270 nan 0.000 0.427 239 E N 1.240 121.469 120.200 0.047 0.000 2.058 239 E HA -0.235 4.142 4.350 0.044 0.000 0.194 239 E C 1.207 177.823 176.600 0.028 0.000 0.997 239 E CA 2.089 58.509 56.400 0.032 0.000 0.801 239 E CB -0.169 29.549 29.700 0.029 0.000 0.746 239 E HN 0.636 nan 8.360 nan 0.000 0.450 240 E N -0.803 119.416 120.200 0.032 0.000 2.463 240 E HA 0.099 4.475 4.350 0.044 0.000 0.191 240 E C 0.843 177.465 176.600 0.035 0.000 1.083 240 E CA 0.397 56.814 56.400 0.028 0.000 0.872 240 E CB -0.247 29.468 29.700 0.025 0.000 0.966 240 E HN 0.334 nan 8.360 nan 0.000 0.491 241 G N 2.041 110.868 108.800 0.045 0.000 2.249 241 G HA2 -0.342 3.644 3.960 0.044 0.000 0.273 241 G HA3 -0.342 3.644 3.960 0.044 0.000 0.273 241 G C 0.678 175.642 174.900 0.105 0.000 1.036 241 G CA 0.791 45.931 45.100 0.067 0.000 0.824 241 G HN 0.373 nan 8.290 nan 0.000 0.504 242 K N -0.915 119.539 120.400 0.089 0.000 2.262 242 K HA 0.310 4.656 4.320 0.044 0.000 0.200 242 K C 2.501 179.164 176.600 0.105 0.000 1.049 242 K CA 0.477 56.813 56.287 0.082 0.000 0.979 242 K CB 0.031 32.557 32.500 0.044 0.000 0.773 242 K HN 0.450 nan 8.250 nan 0.000 0.474 243 L N 0.067 121.370 121.223 0.134 0.000 2.093 243 L HA -0.174 4.193 4.340 0.044 0.000 0.208 243 L C 2.486 179.487 176.870 0.217 0.000 1.085 243 L CA 1.263 56.215 54.840 0.187 0.000 0.755 243 L CB -0.458 41.725 42.059 0.208 0.000 0.904 243 L HN 0.271 nan 8.230 nan 0.000 0.435 244 H N -0.058 119.072 119.070 0.102 0.000 2.299 244 H HA -0.172 4.409 4.556 0.041 0.000 0.302 244 H C 2.379 177.763 175.328 0.094 0.000 1.078 244 H CA 1.835 57.928 56.048 0.076 0.000 1.323 244 H CB 0.036 29.825 29.762 0.046 0.000 1.381 244 H HN 0.054 nan 8.280 nan 0.000 0.498 245 M N -0.559 119.132 119.600 0.152 0.000 2.108 245 M HA -0.205 4.301 4.480 0.044 0.000 0.261 245 M C 2.240 178.590 176.300 0.084 0.000 1.066 245 M CA 1.840 57.195 55.300 0.092 0.000 1.107 245 M CB -0.047 32.616 32.600 0.105 0.000 1.356 245 M HN 0.418 nan 8.290 nan 0.000 0.406 246 M N -0.846 118.841 119.600 0.145 0.000 2.132 246 M HA -0.215 4.291 4.480 0.044 0.000 0.263 246 M C 2.110 178.731 176.300 0.535 0.000 1.065 246 M CA 1.432 56.888 55.300 0.259 0.000 1.122 246 M CB -0.357 32.275 32.600 0.053 0.000 1.365 246 M HN 0.027 nan 8.290 nan 0.000 0.411 247 K N 0.761 121.403 120.400 0.405 0.000 2.026 247 K HA -0.159 4.188 4.320 0.044 0.000 0.208 247 K C 1.734 178.471 176.600 0.229 0.000 1.048 247 K CA 1.551 57.953 56.287 0.191 0.000 0.929 247 K CB -0.181 32.193 32.500 -0.209 0.000 0.713 247 K HN 0.133 nan 8.250 nan 0.000 0.439 248 E N 0.719 120.938 120.200 0.031 0.000 2.110 248 E HA -0.181 4.195 4.350 0.044 0.000 0.193 248 E C 1.879 178.535 176.600 0.094 0.000 0.988 248 E CA 0.997 57.413 56.400 0.028 0.000 0.804 248 E CB -0.166 29.475 29.700 -0.099 0.000 0.745 248 E HN 0.446 nan 8.360 nan 0.000 0.458 249 K N -0.315 120.111 120.400 0.044 0.000 2.057 249 K HA -0.163 4.184 4.320 0.044 0.000 0.207 249 K C 1.839 178.266 176.600 -0.289 0.000 1.049 249 K CA 1.439 57.614 56.287 -0.188 0.000 0.931 249 K CB -0.136 32.153 32.500 -0.351 0.000 0.714 249 K HN 0.102 nan 8.250 nan 0.000 0.440 250 W N -0.788 120.705 121.300 0.321 0.000 2.576 250 W HA 0.065 4.750 4.660 0.041 0.000 0.275 250 W C 1.937 178.592 176.519 0.227 0.000 1.241 250 W CA -0.314 57.182 57.345 0.251 0.000 1.328 250 W CB -0.140 29.468 29.460 0.247 0.000 1.092 250 W HN 0.131 nan 8.180 nan 0.000 0.586 251 W N 0.599 122.068 121.300 0.283 0.000 2.737 251 W HA 0.109 4.797 4.660 0.047 0.000 0.262 251 W C 0.695 177.304 176.519 0.150 0.000 1.282 251 W CA 0.498 58.011 57.345 0.279 0.000 1.386 251 W CB -0.129 29.436 29.460 0.175 0.000 1.099 251 W HN -0.246 nan 8.180 nan 0.000 0.621 252 R N 0.000 120.679 120.500 0.298 0.000 2.786 252 R HA 0.000 4.366 4.340 0.044 0.000 0.208 252 R CA 0.000 56.179 56.100 0.132 0.000 0.921 252 R CB 0.000 30.338 30.300 0.064 0.000 0.687 252 R HN 0.000 nan 8.270 nan 0.000 0.535