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 1s53_1_B DATA FIRST_RESID 5 DATA SEQUENCE TGRPEWIWLA LGTALMGLGT LYFLVKGMGV SDPDAKKFYA ISTLVPAIAF DATA SEQUENCE TMYLSMLLGY GLTMVPFGGE QNPIYWARYA DWLFTTPLLL LDLALLVDAD DATA SEQUENCE QGTILALVGA DGIMIGTGLV GALTKVYSYR FVWWAISTAA MLYILYVLFF DATA SEQUENCE GFTSKAESMR PEVASTFKVL RNVTVVLWSA YPVVWLIGSE GAGIVPLNIE DATA SEQUENCE TLLFMVLDVS AKVGFGLILL RSRAIFG 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 0.000 174.670 174.700 -0.050 0.000 1.109 5 T CA 0.000 62.062 62.100 -0.063 0.000 1.349 5 T CB 0.000 68.835 68.868 -0.055 0.000 0.612 6 G N 3.683 112.422 108.800 -0.102 0.000 2.323 6 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.292 6 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.292 6 G C -0.119 174.868 174.900 0.145 0.000 1.040 6 G CA 0.512 45.564 45.100 -0.080 0.000 0.942 6 G HN 0.616 nan 8.290 nan 0.000 0.506 7 R N -0.293 120.315 120.500 0.179 0.000 2.623 7 R HA 0.195 4.533 4.340 -0.002 0.000 0.271 7 R C -0.988 175.502 176.300 0.316 0.000 1.043 7 R CA -0.930 55.299 56.100 0.214 0.000 1.083 7 R CB 0.477 30.891 30.300 0.190 0.000 0.974 7 R HN 0.087 nan 8.270 nan 0.000 0.436 8 P HA -0.246 nan 4.420 nan 0.000 0.218 8 P C 0.746 178.071 177.300 0.041 0.000 1.146 8 P CA 1.306 64.471 63.100 0.108 0.000 0.820 8 P CB 0.140 31.899 31.700 0.097 0.000 0.778 9 E N -0.496 119.791 120.200 0.145 0.000 2.478 9 E HA -0.120 4.228 4.350 -0.002 0.000 0.194 9 E C 1.775 178.418 176.600 0.071 0.000 1.045 9 E CA 0.253 56.757 56.400 0.173 0.000 0.868 9 E CB -1.283 28.577 29.700 0.266 0.000 0.885 9 E HN 0.528 nan 8.360 nan 0.000 0.505 10 W N 1.225 122.528 121.300 0.005 0.000 2.350 10 W HA -0.180 4.480 4.660 -0.001 0.000 0.289 10 W C 1.414 177.871 176.519 -0.103 0.000 1.215 10 W CA 0.423 57.750 57.345 -0.031 0.000 1.236 10 W CB -0.738 28.703 29.460 -0.032 0.000 1.130 10 W HN 0.025 nan 8.180 nan 0.000 0.541 11 I N 0.660 120.480 120.570 -1.250 0.000 2.394 11 I HA -0.138 4.030 4.170 -0.002 0.000 0.251 11 I C 2.063 177.727 176.117 -0.756 0.000 1.136 11 I CA 1.346 61.799 61.300 -1.412 0.000 1.425 11 I CB -0.702 36.257 38.000 -1.736 0.000 1.079 11 I HN 0.005 nan 8.210 nan 0.000 0.425 12 W N -1.189 119.997 121.300 -0.189 0.000 2.518 12 W HA -0.070 4.589 4.660 -0.002 0.000 0.273 12 W C 2.078 178.634 176.519 0.060 0.000 1.247 12 W CA -0.376 56.938 57.345 -0.052 0.000 1.288 12 W CB -0.227 29.222 29.460 -0.019 0.000 1.107 12 W HN 0.070 nan 8.180 nan 0.000 0.586 13 L N 0.522 121.895 121.223 0.249 0.000 2.072 13 L HA -0.031 4.308 4.340 -0.002 0.000 0.205 13 L C 2.510 179.531 176.870 0.253 0.000 1.079 13 L CA 1.985 57.004 54.840 0.299 0.000 0.752 13 L CB -1.615 40.547 42.059 0.172 0.000 0.906 13 L HN -0.007 nan 8.230 nan 0.000 0.436 14 A N -1.261 121.670 122.820 0.185 0.000 1.969 14 A HA -0.148 4.171 4.320 -0.002 0.000 0.218 14 A C 2.337 179.976 177.584 0.092 0.000 1.169 14 A CA 1.319 53.456 52.037 0.165 0.000 0.635 14 A CB -0.599 18.551 19.000 0.249 0.000 0.810 14 A HN 0.371 nan 8.150 nan 0.000 0.445 15 L N -0.936 120.325 121.223 0.064 0.000 2.131 15 L HA -0.039 4.300 4.340 -0.002 0.000 0.206 15 L C 2.541 179.417 176.870 0.009 0.000 1.087 15 L CA 1.222 56.098 54.840 0.060 0.000 0.767 15 L CB -0.557 41.584 42.059 0.136 0.000 0.917 15 L HN 0.474 nan 8.230 nan 0.000 0.441 16 G N -1.184 107.582 108.800 -0.057 0.000 2.402 16 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.216 16 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.216 16 G C 1.446 176.090 174.900 -0.427 0.000 1.162 16 G CA 1.086 45.896 45.100 -0.483 0.000 0.777 16 G HN 0.305 nan 8.290 nan 0.000 0.539 17 T N 1.874 116.352 114.554 -0.127 0.000 2.674 17 T HA -0.034 4.315 4.350 -0.002 0.000 0.265 17 T C 2.846 177.666 174.700 0.200 0.000 1.039 17 T CA 1.695 63.815 62.100 0.033 0.000 1.150 17 T CB -0.519 68.353 68.868 0.006 0.000 0.864 17 T HN 0.359 nan 8.240 nan 0.000 0.427 18 A N 1.322 124.219 122.820 0.129 0.000 1.892 18 A HA -0.057 4.261 4.320 -0.002 0.000 0.218 18 A C 2.354 179.982 177.584 0.073 0.000 1.188 18 A CA 1.456 53.568 52.037 0.125 0.000 0.631 18 A CB -0.978 18.068 19.000 0.076 0.000 0.822 18 A HN 0.488 nan 8.150 nan 0.000 0.447 19 L N -1.244 119.992 121.223 0.022 0.000 2.093 19 L HA -0.181 4.157 4.340 -0.002 0.000 0.208 19 L C 2.799 179.663 176.870 -0.010 0.000 1.085 19 L CA 0.958 55.793 54.840 -0.009 0.000 0.755 19 L CB -0.497 41.548 42.059 -0.024 0.000 0.904 19 L HN 0.341 nan 8.230 nan 0.000 0.435 20 M N -0.377 119.238 119.600 0.024 0.000 2.132 20 M HA -0.061 4.418 4.480 -0.002 0.000 0.263 20 M C 2.387 178.714 176.300 0.045 0.000 1.065 20 M CA 1.731 57.074 55.300 0.072 0.000 1.122 20 M CB -1.709 30.982 32.600 0.151 0.000 1.365 20 M HN 0.277 nan 8.290 nan 0.000 0.411 21 G N 0.294 109.139 108.800 0.075 0.000 2.404 21 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.215 21 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.215 21 G C 1.701 176.470 174.900 -0.218 0.000 1.174 21 G CA 0.381 45.295 45.100 -0.311 0.000 0.780 21 G HN 0.384 nan 8.290 nan 0.000 0.537 22 L N 0.797 121.952 121.223 -0.112 0.000 2.046 22 L HA -0.003 4.336 4.340 -0.002 0.000 0.208 22 L C 3.165 179.944 176.870 -0.151 0.000 1.077 22 L CA 1.070 55.847 54.840 -0.105 0.000 0.747 22 L CB -0.691 41.323 42.059 -0.074 0.000 0.896 22 L HN 0.335 nan 8.230 nan 0.000 0.432 23 G N -0.950 107.725 108.800 -0.208 0.000 2.408 23 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.217 23 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.217 23 G C 1.575 176.120 174.900 -0.592 0.000 1.150 23 G CA 1.185 46.013 45.100 -0.453 0.000 0.776 23 G HN 0.269 nan 8.290 nan 0.000 0.542 24 T N 1.481 115.882 114.554 -0.255 0.000 2.674 24 T HA -0.041 4.308 4.350 -0.002 0.000 0.265 24 T C 2.426 177.091 174.700 -0.058 0.000 1.039 24 T CA 0.950 62.990 62.100 -0.100 0.000 1.150 24 T CB -0.275 68.536 68.868 -0.096 0.000 0.864 24 T HN 0.137 nan 8.240 nan 0.000 0.427 25 L N -0.253 120.916 121.223 -0.091 0.000 2.042 25 L HA -0.147 4.192 4.340 -0.002 0.000 0.210 25 L C 2.459 179.354 176.870 0.042 0.000 1.076 25 L CA 1.744 56.565 54.840 -0.032 0.000 0.749 25 L CB -0.640 41.390 42.059 -0.048 0.000 0.893 25 L HN 0.298 nan 8.230 nan 0.000 0.432 26 Y N 0.076 120.319 120.300 -0.096 0.000 2.242 26 Y HA -0.240 4.309 4.550 -0.002 0.000 0.291 26 Y C 2.273 178.284 175.900 0.184 0.000 1.137 26 Y CA 1.218 59.309 58.100 -0.016 0.000 1.181 26 Y CB -0.209 38.196 38.460 -0.091 0.000 0.989 26 Y HN -0.018 nan 8.280 nan 0.000 0.527 27 F N -0.603 119.348 119.950 0.001 0.000 2.206 27 F HA -0.138 4.388 4.527 -0.002 0.000 0.298 27 F C 2.424 178.226 175.800 0.004 0.000 1.090 27 F CA 0.540 58.551 58.000 0.018 0.000 1.323 27 F CB -1.226 37.863 39.000 0.148 0.000 1.028 27 F HN 0.123 nan 8.300 nan 0.000 0.492 28 L N -0.424 120.904 121.223 0.175 0.000 1.994 28 L HA -0.196 4.143 4.340 -0.002 0.000 0.208 28 L C 2.346 179.199 176.870 -0.029 0.000 1.071 28 L CA 1.314 56.194 54.840 0.066 0.000 0.745 28 L CB -0.454 41.629 42.059 0.040 0.000 0.892 28 L HN -0.063 nan 8.230 nan 0.000 0.431 29 V N 0.303 120.194 119.914 -0.038 0.000 2.287 29 V HA -0.348 3.771 4.120 -0.002 0.000 0.248 29 V C 2.562 178.566 176.094 -0.150 0.000 1.053 29 V CA 2.254 64.514 62.300 -0.068 0.000 1.027 29 V CB -0.627 31.183 31.823 -0.020 0.000 0.646 29 V HN 0.473 nan 8.190 nan 0.000 0.447 30 K N 0.001 120.261 120.400 -0.233 0.000 2.097 30 K HA -0.105 4.214 4.320 -0.002 0.000 0.205 30 K C 2.118 178.321 176.600 -0.661 0.000 1.050 30 K CA 1.413 57.496 56.287 -0.340 0.000 0.938 30 K CB -0.454 31.852 32.500 -0.324 0.000 0.718 30 K HN 0.508 nan 8.250 nan 0.000 0.442 31 G N 0.514 108.885 108.800 -0.714 0.000 2.421 31 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.217 31 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.217 31 G C 1.266 175.903 174.900 -0.438 0.000 1.143 31 G CA 0.313 44.843 45.100 -0.950 0.000 0.784 31 G HN 0.217 nan 8.290 nan 0.000 0.541 32 M N 1.177 120.629 119.600 -0.245 0.000 2.618 32 M HA 0.175 4.654 4.480 -0.002 0.000 0.240 32 M C 2.283 178.506 176.300 -0.128 0.000 1.123 32 M CA 0.445 55.661 55.300 -0.141 0.000 1.060 32 M CB 0.628 33.179 32.600 -0.082 0.000 1.535 32 M HN 0.269 nan 8.290 nan 0.000 0.507 33 G N -0.351 108.345 108.800 -0.173 0.000 2.762 33 G HA2 0.148 4.107 3.960 -0.002 0.000 0.209 33 G HA3 0.148 4.107 3.960 -0.002 0.000 0.209 33 G C 0.477 175.318 174.900 -0.098 0.000 1.134 33 G CA -0.133 44.899 45.100 -0.113 0.000 0.781 33 G HN 0.180 nan 8.290 nan 0.000 0.528 34 V N 1.948 121.765 119.914 -0.162 0.000 2.715 34 V HA 0.246 4.364 4.120 -0.002 0.000 0.299 34 V C 1.543 177.616 176.094 -0.035 0.000 1.054 34 V CA 0.785 63.035 62.300 -0.084 0.000 1.077 34 V CB 1.605 33.337 31.823 -0.151 0.000 0.972 34 V HN 0.403 nan 8.190 nan 0.000 0.484 35 S N 1.498 117.214 115.700 0.027 0.000 2.497 35 S HA 0.044 4.513 4.470 -0.002 0.000 0.221 35 S C 0.589 175.217 174.600 0.047 0.000 1.037 35 S CA -0.052 58.166 58.200 0.030 0.000 0.920 35 S CB -0.130 63.094 63.200 0.040 0.000 0.800 35 S HN 0.791 nan 8.310 nan 0.000 0.505 36 D N 3.632 124.083 120.400 0.085 0.000 2.493 36 D HA 0.210 4.849 4.640 -0.002 0.000 0.240 36 D C -1.588 174.731 176.300 0.032 0.000 1.142 36 D CA -1.450 52.604 54.000 0.090 0.000 0.872 36 D CB 1.083 41.978 40.800 0.158 0.000 1.173 36 D HN 0.018 nan 8.370 nan 0.000 0.467 37 P HA -0.108 nan 4.420 nan 0.000 0.214 37 P C 0.570 177.868 177.300 -0.004 0.000 1.163 37 P CA 1.127 64.234 63.100 0.010 0.000 0.883 37 P CB 0.196 31.903 31.700 0.012 0.000 0.788 38 D N -0.955 119.450 120.400 0.008 0.000 2.097 38 D HA -0.141 4.498 4.640 -0.002 0.000 0.195 38 D C 2.048 178.377 176.300 0.049 0.000 0.989 38 D CA 1.554 55.556 54.000 0.004 0.000 0.827 38 D CB -0.638 40.208 40.800 0.076 0.000 0.966 38 D HN -0.005 nan 8.370 nan 0.000 0.456 39 A N 0.514 123.329 122.820 -0.008 0.000 1.972 39 A HA -0.199 4.120 4.320 -0.002 0.000 0.219 39 A C 1.999 179.683 177.584 0.167 0.000 1.169 39 A CA 1.210 53.219 52.037 -0.047 0.000 0.635 39 A CB -0.264 18.467 19.000 -0.449 0.000 0.810 39 A HN -0.003 nan 8.150 nan 0.000 0.446 40 K N -0.048 120.403 120.400 0.085 0.000 2.097 40 K HA -0.107 4.212 4.320 -0.002 0.000 0.205 40 K C 1.979 178.626 176.600 0.079 0.000 1.050 40 K CA 1.543 57.884 56.287 0.090 0.000 0.938 40 K CB -0.315 32.197 32.500 0.019 0.000 0.718 40 K HN 0.560 nan 8.250 nan 0.000 0.442 41 K N -0.223 120.169 120.400 -0.014 0.000 2.009 41 K HA -0.130 4.188 4.320 -0.002 0.000 0.210 41 K C 2.145 178.670 176.600 -0.124 0.000 1.049 41 K CA 1.618 57.830 56.287 -0.125 0.000 0.929 41 K CB -0.203 32.130 32.500 -0.278 0.000 0.714 41 K HN -0.058 nan 8.250 nan 0.000 0.440 42 F N -0.429 119.497 119.950 -0.041 0.000 2.171 42 F HA -0.189 4.337 4.527 -0.002 0.000 0.300 42 F C 2.096 177.821 175.800 -0.124 0.000 1.090 42 F CA 1.231 59.172 58.000 -0.100 0.000 1.293 42 F CB -0.599 38.279 39.000 -0.205 0.000 1.013 42 F HN 0.104 nan 8.300 nan 0.000 0.486 43 Y N -0.285 120.061 120.300 0.078 0.000 2.200 43 Y HA -0.166 4.383 4.550 -0.002 0.000 0.290 43 Y C 2.490 178.404 175.900 0.024 0.000 1.137 43 Y CA 1.157 59.257 58.100 -0.000 0.000 1.163 43 Y CB -1.003 37.437 38.460 -0.033 0.000 0.988 43 Y HN 0.009 nan 8.280 nan 0.000 0.518 44 A N -0.151 122.776 122.820 0.179 0.000 1.933 44 A HA -0.149 4.169 4.320 -0.002 0.000 0.218 44 A C 2.223 179.870 177.584 0.105 0.000 1.175 44 A CA 1.719 53.826 52.037 0.116 0.000 0.628 44 A CB -0.958 18.080 19.000 0.063 0.000 0.814 44 A HN 0.477 nan 8.150 nan 0.000 0.444 45 I N -0.526 120.098 120.570 0.090 0.000 2.233 45 I HA -0.171 3.998 4.170 -0.002 0.000 0.243 45 I C 2.432 178.629 176.117 0.134 0.000 1.093 45 I CA 1.411 62.770 61.300 0.099 0.000 1.380 45 I CB -0.289 37.763 38.000 0.087 0.000 1.067 45 I HN 0.179 nan 8.210 nan 0.000 0.413 46 S N -0.081 115.693 115.700 0.123 0.000 2.474 46 S HA -0.105 4.363 4.470 -0.002 0.000 0.235 46 S C 1.871 176.609 174.600 0.231 0.000 0.997 46 S CA 1.410 59.677 58.200 0.112 0.000 0.949 46 S CB -0.218 62.918 63.200 -0.106 0.000 0.766 46 S HN 0.474 nan 8.310 nan 0.000 0.517 47 T N 1.737 116.443 114.554 0.252 0.000 3.010 47 T HA 0.162 4.510 4.350 -0.002 0.000 0.252 47 T C 1.646 176.486 174.700 0.234 0.000 1.047 47 T CA 0.175 62.479 62.100 0.340 0.000 1.140 47 T CB -0.202 68.836 68.868 0.283 0.000 0.885 47 T HN 0.210 nan 8.240 nan 0.000 0.464 48 L N 1.924 123.252 121.223 0.174 0.000 2.083 48 L HA 0.021 4.360 4.340 -0.002 0.000 0.209 48 L C 2.282 179.247 176.870 0.160 0.000 1.083 48 L CA 1.403 56.326 54.840 0.137 0.000 0.752 48 L CB -0.881 41.241 42.059 0.104 0.000 0.899 48 L HN 0.042 nan 8.230 nan 0.000 0.433 49 V N 1.541 121.565 119.914 0.184 0.000 2.233 49 V HA -0.187 3.932 4.120 -0.002 0.000 0.247 49 V C -0.221 176.001 176.094 0.214 0.000 1.050 49 V CA 2.515 64.930 62.300 0.191 0.000 1.010 49 V CB -1.900 30.029 31.823 0.177 0.000 0.637 49 V HN 0.438 nan 8.190 nan 0.000 0.444 50 P HA -0.030 nan 4.420 nan 0.000 0.225 50 P C 1.425 178.852 177.300 0.211 0.000 1.156 50 P CA 1.691 64.924 63.100 0.222 0.000 0.787 50 P CB 0.098 31.925 31.700 0.212 0.000 0.802 51 A N 0.407 123.339 122.820 0.185 0.000 1.898 51 A HA -0.104 4.215 4.320 -0.002 0.000 0.216 51 A C 2.287 180.005 177.584 0.224 0.000 1.181 51 A CA 1.153 53.291 52.037 0.168 0.000 0.620 51 A CB -1.459 17.610 19.000 0.115 0.000 0.819 51 A HN 0.108 nan 8.150 nan 0.000 0.442 52 I N -0.234 120.450 120.570 0.189 0.000 2.252 52 I HA -0.238 3.931 4.170 -0.002 0.000 0.245 52 I C 2.952 179.189 176.117 0.199 0.000 1.102 52 I CA 0.998 62.402 61.300 0.172 0.000 1.385 52 I CB -0.303 37.800 38.000 0.171 0.000 1.064 52 I HN 0.336 nan 8.210 nan 0.000 0.414 53 A N 0.757 123.722 122.820 0.242 0.000 1.902 53 A HA -0.264 4.055 4.320 -0.002 0.000 0.217 53 A C 2.257 180.050 177.584 0.350 0.000 1.181 53 A CA 1.530 53.745 52.037 0.296 0.000 0.623 53 A CB -1.025 18.166 19.000 0.319 0.000 0.818 53 A HN 0.472 nan 8.150 nan 0.000 0.443 54 F N 2.097 122.142 119.950 0.159 0.000 2.069 54 F HA -0.241 4.285 4.527 -0.002 0.000 0.298 54 F C 2.730 178.603 175.800 0.123 0.000 1.113 54 F CA 2.715 60.790 58.000 0.124 0.000 1.214 54 F CB -0.807 38.234 39.000 0.069 0.000 0.978 54 F HN 0.342 nan 8.300 nan 0.000 0.474 55 T N -1.354 113.263 114.554 0.105 0.000 2.788 55 T HA -0.224 4.125 4.350 -0.002 0.000 0.268 55 T C 1.912 176.541 174.700 -0.118 0.000 1.044 55 T CA 1.618 63.687 62.100 -0.053 0.000 1.139 55 T CB -0.453 68.464 68.868 0.081 0.000 0.867 55 T HN 0.257 nan 8.240 nan 0.000 0.454 56 M N -0.241 119.326 119.600 -0.056 0.000 2.200 56 M HA 0.145 4.624 4.480 -0.002 0.000 0.265 56 M C 2.161 178.329 176.300 -0.220 0.000 1.066 56 M CA 1.115 56.326 55.300 -0.148 0.000 1.127 56 M CB -1.267 31.233 32.600 -0.167 0.000 1.379 56 M HN 0.298 nan 8.290 nan 0.000 0.420 57 Y N 0.568 120.756 120.300 -0.187 0.000 2.181 57 Y HA -0.154 4.394 4.550 -0.002 0.000 0.288 57 Y C 2.461 178.234 175.900 -0.211 0.000 1.146 57 Y CA 1.355 59.346 58.100 -0.181 0.000 1.164 57 Y CB -0.332 38.058 38.460 -0.117 0.000 0.982 57 Y HN 0.102 nan 8.280 nan 0.000 0.515 58 L N -1.248 119.864 121.223 -0.185 0.000 2.017 58 L HA -0.281 4.058 4.340 -0.002 0.000 0.208 58 L C 2.419 179.214 176.870 -0.126 0.000 1.073 58 L CA 1.575 56.268 54.840 -0.245 0.000 0.745 58 L CB -0.470 41.294 42.059 -0.492 0.000 0.894 58 L HN 0.156 nan 8.230 nan 0.000 0.432 59 S N -0.334 115.287 115.700 -0.132 0.000 2.359 59 S HA -0.242 4.226 4.470 -0.002 0.000 0.224 59 S C 1.874 176.487 174.600 0.021 0.000 1.035 59 S CA 1.742 59.910 58.200 -0.053 0.000 1.018 59 S CB -0.228 62.901 63.200 -0.117 0.000 0.876 59 S HN 0.359 nan 8.310 nan 0.000 0.448 60 M N 0.292 119.835 119.600 -0.095 0.000 2.117 60 M HA -0.081 4.398 4.480 -0.002 0.000 0.262 60 M C 2.223 178.519 176.300 -0.007 0.000 1.065 60 M CA 1.050 56.298 55.300 -0.088 0.000 1.114 60 M CB -0.472 31.913 32.600 -0.358 0.000 1.361 60 M HN 0.268 nan 8.290 nan 0.000 0.408 61 L N 0.829 122.045 121.223 -0.013 0.000 2.042 61 L HA -0.139 4.199 4.340 -0.002 0.000 0.210 61 L C 1.837 178.732 176.870 0.042 0.000 1.076 61 L CA 1.830 56.701 54.840 0.053 0.000 0.749 61 L CB -0.473 41.623 42.059 0.062 0.000 0.893 61 L HN 0.266 nan 8.230 nan 0.000 0.432 62 L N -0.514 120.739 121.223 0.049 0.000 2.650 62 L HA 0.184 4.523 4.340 -0.002 0.000 0.235 62 L C 1.415 178.316 176.870 0.052 0.000 1.149 62 L CA 0.593 55.478 54.840 0.076 0.000 0.887 62 L CB -0.755 41.389 42.059 0.142 0.000 1.021 62 L HN 0.620 nan 8.230 nan 0.000 0.441 63 G N -1.681 107.121 108.800 0.005 0.000 2.159 63 G HA2 -0.278 3.680 3.960 -0.002 0.000 0.227 63 G HA3 -0.278 3.680 3.960 -0.002 0.000 0.227 63 G C -0.091 174.604 174.900 -0.341 0.000 0.986 63 G CA -0.483 44.524 45.100 -0.156 0.000 0.651 63 G HN 0.238 nan 8.290 nan 0.000 0.523 64 Y N -0.558 119.712 120.300 -0.049 0.000 2.519 64 Y HA 0.519 5.068 4.550 -0.002 0.000 0.324 64 Y C 1.612 177.373 175.900 -0.231 0.000 1.214 64 Y CA 0.175 58.216 58.100 -0.098 0.000 1.260 64 Y CB 1.469 39.867 38.460 -0.103 0.000 1.311 64 Y HN 0.963 nan 8.280 nan 0.000 0.505 65 G N 0.580 109.189 108.800 -0.318 0.000 2.153 65 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.252 65 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.252 65 G C -0.879 173.578 174.900 -0.739 0.000 0.994 65 G CA 0.244 44.688 45.100 -1.093 0.000 0.698 65 G HN 0.523 nan 8.290 nan 0.000 0.521 66 L N 0.559 121.623 121.223 -0.265 0.000 2.362 66 L HA 0.913 5.252 4.340 -0.002 0.000 0.275 66 L C -0.211 176.682 176.870 0.038 0.000 0.998 66 L CA -0.021 54.684 54.840 -0.225 0.000 0.820 66 L CB 2.454 44.265 42.059 -0.413 0.000 1.270 66 L HN 0.251 nan 8.230 nan 0.000 0.415 67 T N 5.476 120.086 114.554 0.094 0.000 2.909 67 T HA 0.580 4.929 4.350 -0.002 0.000 0.299 67 T C -0.868 173.826 174.700 -0.010 0.000 1.073 67 T CA -0.725 61.433 62.100 0.096 0.000 0.999 67 T CB 0.865 69.838 68.868 0.176 0.000 1.098 67 T HN 0.530 nan 8.240 nan 0.000 0.477 68 M N 4.472 124.048 119.600 -0.040 0.000 2.077 68 M HA 0.390 4.869 4.480 -0.002 0.000 0.348 68 M C -0.595 175.670 176.300 -0.059 0.000 1.252 68 M CA -0.566 54.688 55.300 -0.075 0.000 1.096 68 M CB 0.483 33.031 32.600 -0.087 0.000 1.568 68 M HN 0.286 nan 8.290 nan 0.000 0.456 69 V N 7.308 127.188 119.914 -0.057 0.000 2.435 69 V HA 0.480 4.599 4.120 -0.002 0.000 0.290 69 V C -2.023 174.014 176.094 -0.096 0.000 1.030 69 V CA -1.406 60.895 62.300 0.002 0.000 0.881 69 V CB 1.972 33.880 31.823 0.141 0.000 0.983 69 V HN 0.609 nan 8.190 nan 0.000 0.445 70 P HA 0.575 nan 4.420 nan 0.000 0.293 70 P C -1.254 176.040 177.300 -0.010 0.000 1.300 70 P CA -0.154 62.870 63.100 -0.127 0.000 0.792 70 P CB 1.039 32.700 31.700 -0.064 0.000 0.925 71 F N -1.788 118.059 119.950 -0.171 0.000 2.793 71 F HA 0.529 5.055 4.527 -0.002 0.000 0.316 71 F C 0.459 176.086 175.800 -0.289 0.000 1.147 71 F CA -0.330 57.529 58.000 -0.236 0.000 0.930 71 F CB -0.027 38.763 39.000 -0.351 0.000 1.277 71 F HN 0.536 nan 8.300 nan 0.000 0.443 72 G N 0.293 109.128 108.800 0.057 0.000 2.203 72 G HA2 0.235 4.194 3.960 -0.002 0.000 0.263 72 G HA3 0.235 4.194 3.960 -0.002 0.000 0.263 72 G C 1.462 176.376 174.900 0.023 0.000 1.012 72 G CA 1.279 46.462 45.100 0.137 0.000 0.749 72 G HN 2.949 nan 8.290 nan 0.000 0.512 73 G N -1.939 106.848 108.800 -0.022 0.000 2.148 73 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.254 73 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.254 73 G C 0.060 174.899 174.900 -0.102 0.000 0.981 73 G CA 1.195 46.271 45.100 -0.039 0.000 0.670 73 G HN 1.039 nan 8.290 nan 0.000 0.528 74 E N -0.970 119.107 120.200 -0.206 0.000 2.378 74 E HA 0.585 4.934 4.350 -0.002 0.000 0.265 74 E C -0.537 175.867 176.600 -0.325 0.000 0.932 74 E CA -1.030 55.221 56.400 -0.248 0.000 0.795 74 E CB 1.080 30.612 29.700 -0.280 0.000 1.296 74 E HN 0.090 nan 8.360 nan 0.000 0.438 75 Q N 1.193 120.839 119.800 -0.257 0.000 2.465 75 Q HA 0.286 4.625 4.340 -0.002 0.000 0.237 75 Q C -1.394 174.436 176.000 -0.283 0.000 1.051 75 Q CA -0.222 55.439 55.803 -0.237 0.000 0.874 75 Q CB 0.040 28.689 28.738 -0.149 0.000 1.207 75 Q HN 0.282 nan 8.270 nan 0.000 0.508 76 N N 4.448 122.901 118.700 -0.413 0.000 2.434 76 N HA 0.307 5.046 4.740 -0.002 0.000 0.272 76 N C -2.508 172.883 175.510 -0.198 0.000 1.040 76 N CA -1.473 51.351 53.050 -0.377 0.000 0.956 76 N CB 0.980 39.052 38.487 -0.693 0.000 1.108 76 N HN 0.307 nan 8.380 nan 0.000 0.481 77 P HA 0.123 nan 4.420 nan 0.000 0.273 77 P C -0.866 176.354 177.300 -0.134 0.000 1.319 77 P CA 0.061 63.062 63.100 -0.164 0.000 0.885 77 P CB 0.393 31.994 31.700 -0.165 0.000 1.015 78 I N 5.140 125.652 120.570 -0.097 0.000 2.354 78 I HA 0.195 4.364 4.170 -0.002 0.000 0.286 78 I C 0.185 176.311 176.117 0.016 0.000 1.007 78 I CA -1.223 60.090 61.300 0.020 0.000 1.167 78 I CB 0.386 38.451 38.000 0.108 0.000 1.320 78 I HN 0.270 nan 8.210 nan 0.000 0.458 79 Y N 6.373 126.720 120.300 0.078 0.000 2.613 79 Y HA 0.045 4.594 4.550 -0.002 0.000 0.354 79 Y C 1.262 177.184 175.900 0.038 0.000 1.063 79 Y CA -0.208 57.868 58.100 -0.041 0.000 1.384 79 Y CB 0.366 38.747 38.460 -0.132 0.000 1.199 79 Y HN 0.623 nan 8.280 nan 0.000 0.517 80 W N 1.085 122.480 121.300 0.158 0.000 2.770 80 W HA 0.119 4.778 4.660 -0.003 0.000 0.256 80 W C 1.112 177.701 176.519 0.117 0.000 1.291 80 W CA 0.759 58.222 57.345 0.196 0.000 1.396 80 W CB -0.814 28.686 29.460 0.066 0.000 1.114 80 W HN 0.554 nan 8.180 nan 0.000 0.637 81 A N 2.235 124.739 122.820 -0.527 0.000 2.024 81 A HA -0.208 4.110 4.320 -0.002 0.000 0.220 81 A C 2.183 179.507 177.584 -0.434 0.000 1.164 81 A CA 1.676 53.358 52.037 -0.590 0.000 0.643 81 A CB -0.781 17.844 19.000 -0.624 0.000 0.806 81 A HN 0.345 nan 8.150 nan 0.000 0.451 82 R N -1.710 118.436 120.500 -0.590 0.000 2.091 82 R HA -0.185 4.154 4.340 -0.002 0.000 0.238 82 R C 1.828 177.296 176.300 -1.387 0.000 1.136 82 R CA 1.919 57.279 56.100 -1.234 0.000 0.959 82 R CB -0.507 28.768 30.300 -1.708 0.000 0.856 82 R HN 0.736 nan 8.270 nan 0.000 0.437 83 Y N -0.035 119.928 120.300 -0.561 0.000 2.373 83 Y HA -0.016 4.533 4.550 -0.002 0.000 0.293 83 Y C 2.432 178.256 175.900 -0.126 0.000 1.129 83 Y CA 0.658 58.623 58.100 -0.225 0.000 1.226 83 Y CB -0.220 38.234 38.460 -0.009 0.000 1.000 83 Y HN 0.104 nan 8.280 nan 0.000 0.549 84 A N -0.183 122.666 122.820 0.047 0.000 1.968 84 A HA -0.173 4.146 4.320 -0.002 0.000 0.217 84 A C 1.980 179.627 177.584 0.104 0.000 1.169 84 A CA 1.730 53.840 52.037 0.123 0.000 0.638 84 A CB -0.504 18.610 19.000 0.191 0.000 0.812 84 A HN 0.426 nan 8.150 nan 0.000 0.446 85 D N -0.856 119.495 120.400 -0.080 0.000 2.087 85 D HA -0.158 4.481 4.640 -0.002 0.000 0.201 85 D C 1.736 178.097 176.300 0.101 0.000 0.980 85 D CA 1.184 55.174 54.000 -0.017 0.000 0.849 85 D CB -0.374 40.279 40.800 -0.245 0.000 1.001 85 D HN 0.499 nan 8.370 nan 0.000 0.452 86 W N 0.999 122.231 121.300 -0.115 0.000 2.341 86 W HA -0.112 4.547 4.660 -0.002 0.000 0.283 86 W C 2.292 178.698 176.519 -0.189 0.000 1.215 86 W CA 0.024 57.252 57.345 -0.196 0.000 1.211 86 W CB -1.480 27.782 29.460 -0.330 0.000 1.131 86 W HN 0.143 nan 8.180 nan 0.000 0.552 87 L N -0.479 120.720 121.223 -0.039 0.000 2.127 87 L HA -0.190 4.149 4.340 -0.002 0.000 0.211 87 L C 1.866 178.470 176.870 -0.443 0.000 1.089 87 L CA 2.022 56.669 54.840 -0.321 0.000 0.757 87 L CB -0.808 40.889 42.059 -0.602 0.000 0.899 87 L HN -0.173 nan 8.230 nan 0.000 0.434 88 F N -1.998 118.012 119.950 0.101 0.000 2.653 88 F HA 0.115 4.641 4.527 -0.002 0.000 0.288 88 F C 2.421 178.276 175.800 0.090 0.000 1.121 88 F CA 0.799 58.852 58.000 0.088 0.000 1.384 88 F CB -1.190 37.858 39.000 0.080 0.000 1.115 88 F HN 0.093 nan 8.300 nan 0.000 0.599 89 T N -2.693 112.012 114.554 0.251 0.000 2.896 89 T HA -0.116 4.232 4.350 -0.002 0.000 0.263 89 T C 2.048 176.808 174.700 0.099 0.000 1.050 89 T CA 1.564 63.773 62.100 0.181 0.000 1.140 89 T CB -1.082 67.901 68.868 0.193 0.000 0.877 89 T HN 0.299 nan 8.240 nan 0.000 0.457 90 T N 0.734 115.306 114.554 0.031 0.000 2.777 90 T HA 0.030 4.378 4.350 -0.002 0.000 0.266 90 T C -0.174 174.630 174.700 0.173 0.000 1.040 90 T CA 0.922 63.020 62.100 -0.002 0.000 1.141 90 T CB -1.598 67.099 68.868 -0.285 0.000 0.868 90 T HN 0.369 nan 8.240 nan 0.000 0.444 91 P HA 0.133 nan 4.420 nan 0.000 0.225 91 P C 1.679 179.069 177.300 0.149 0.000 1.156 91 P CA 0.558 63.749 63.100 0.152 0.000 0.787 91 P CB -0.191 31.583 31.700 0.125 0.000 0.802 92 L N -0.958 120.352 121.223 0.144 0.000 2.109 92 L HA -0.086 4.253 4.340 -0.002 0.000 0.207 92 L C 2.763 179.700 176.870 0.112 0.000 1.086 92 L CA 1.027 55.946 54.840 0.131 0.000 0.760 92 L CB -0.819 41.323 42.059 0.138 0.000 0.910 92 L HN -0.112 nan 8.230 nan 0.000 0.437 93 L N -1.053 120.211 121.223 0.069 0.000 2.093 93 L HA -0.226 4.113 4.340 -0.002 0.000 0.208 93 L C 2.436 179.345 176.870 0.065 0.000 1.085 93 L CA 0.649 55.447 54.840 -0.070 0.000 0.755 93 L CB -0.336 41.617 42.059 -0.177 0.000 0.904 93 L HN 0.222 nan 8.230 nan 0.000 0.435 94 L N -0.717 120.579 121.223 0.122 0.000 2.083 94 L HA -0.199 4.140 4.340 -0.002 0.000 0.209 94 L C 2.290 179.282 176.870 0.204 0.000 1.083 94 L CA 1.474 56.383 54.840 0.116 0.000 0.752 94 L CB -0.829 41.295 42.059 0.109 0.000 0.899 94 L HN 0.179 nan 8.230 nan 0.000 0.433 95 L N -0.764 120.569 121.223 0.182 0.000 2.056 95 L HA -0.174 4.165 4.340 -0.002 0.000 0.207 95 L C 2.126 179.123 176.870 0.212 0.000 1.078 95 L CA 1.689 56.632 54.840 0.172 0.000 0.749 95 L CB -0.832 41.297 42.059 0.117 0.000 0.901 95 L HN 0.235 nan 8.230 nan 0.000 0.433 96 D N -0.399 120.163 120.400 0.269 0.000 2.104 96 D HA -0.210 4.428 4.640 -0.002 0.000 0.194 96 D C 2.296 178.883 176.300 0.478 0.000 0.994 96 D CA 1.741 55.994 54.000 0.421 0.000 0.830 96 D CB -0.159 40.961 40.800 0.534 0.000 0.959 96 D HN 0.370 nan 8.370 nan 0.000 0.452 97 L N 0.387 121.890 121.223 0.467 0.000 2.083 97 L HA -0.136 4.203 4.340 -0.002 0.000 0.209 97 L C 2.536 179.669 176.870 0.439 0.000 1.083 97 L CA 0.997 56.146 54.840 0.515 0.000 0.752 97 L CB -0.352 42.039 42.059 0.555 0.000 0.899 97 L HN -0.026 nan 8.230 nan 0.000 0.433 98 A N 0.258 123.340 122.820 0.437 0.000 1.873 98 A HA -0.137 4.182 4.320 -0.002 0.000 0.215 98 A C 2.213 179.771 177.584 -0.043 0.000 1.186 98 A CA 1.272 53.388 52.037 0.131 0.000 0.616 98 A CB -0.652 18.482 19.000 0.223 0.000 0.823 98 A HN 0.353 nan 8.150 nan 0.000 0.442 99 L N -1.077 120.195 121.223 0.080 0.000 2.201 99 L HA -0.138 4.200 4.340 -0.002 0.000 0.212 99 L C 2.467 179.450 176.870 0.188 0.000 1.105 99 L CA 0.523 55.389 54.840 0.043 0.000 0.775 99 L CB -0.462 41.512 42.059 -0.141 0.000 0.913 99 L HN 0.348 nan 8.230 nan 0.000 0.440 100 L N -0.003 121.380 121.223 0.266 0.000 2.027 100 L HA -0.128 4.211 4.340 -0.002 0.000 0.206 100 L C 2.155 178.990 176.870 -0.059 0.000 1.074 100 L CA 1.720 56.654 54.840 0.157 0.000 0.745 100 L CB -0.227 41.899 42.059 0.111 0.000 0.898 100 L HN 0.216 nan 8.230 nan 0.000 0.433 101 V N -3.805 115.958 119.914 -0.251 0.000 3.596 101 V HA 0.257 4.376 4.120 -0.002 0.000 0.289 101 V C 0.637 176.534 176.094 -0.329 0.000 1.336 101 V CA 0.476 62.542 62.300 -0.390 0.000 1.137 101 V CB -0.776 30.610 31.823 -0.729 0.000 0.966 101 V HN 0.581 nan 8.190 nan 0.000 0.428 102 D N 0.471 120.731 120.400 -0.233 0.000 2.746 102 D HA -0.159 4.479 4.640 -0.002 0.000 0.236 102 D C 0.484 176.633 176.300 -0.253 0.000 1.129 102 D CA 0.809 54.698 54.000 -0.185 0.000 0.691 102 D CB -1.101 39.622 40.800 -0.129 0.000 1.077 102 D HN 1.191 nan 8.370 nan 0.000 0.432 103 A N 0.624 123.212 122.820 -0.387 0.000 2.492 103 A HA 0.300 4.619 4.320 -0.002 0.000 0.236 103 A C 0.636 178.105 177.584 -0.191 0.000 1.078 103 A CA 0.430 52.211 52.037 -0.426 0.000 0.773 103 A CB 0.385 18.976 19.000 -0.681 0.000 1.023 103 A HN 0.389 nan 8.150 nan 0.000 0.504 104 D N 0.127 120.453 120.400 -0.123 0.000 2.329 104 D HA 0.093 4.732 4.640 -0.002 0.000 0.246 104 D C 1.026 177.320 176.300 -0.010 0.000 1.111 104 D CA -0.133 53.836 54.000 -0.051 0.000 0.941 104 D CB 0.880 41.664 40.800 -0.026 0.000 1.169 104 D HN 0.720 nan 8.370 nan 0.000 0.441 105 Q N 1.000 120.800 119.800 0.000 0.000 2.135 105 Q HA -0.132 4.207 4.340 -0.002 0.000 0.204 105 Q C 1.894 177.919 176.000 0.043 0.000 0.981 105 Q CA 1.813 57.628 55.803 0.020 0.000 0.856 105 Q CB -0.287 28.458 28.738 0.013 0.000 0.902 105 Q HN 0.711 nan 8.270 nan 0.000 0.425 106 G N -0.697 108.128 108.800 0.043 0.000 2.422 106 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.218 106 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.218 106 G C 1.329 176.285 174.900 0.095 0.000 1.146 106 G CA 1.245 46.381 45.100 0.060 0.000 0.769 106 G HN 0.355 nan 8.290 nan 0.000 0.547 107 T N 1.407 116.025 114.554 0.106 0.000 2.708 107 T HA -0.046 4.303 4.350 -0.002 0.000 0.266 107 T C 2.390 177.209 174.700 0.199 0.000 1.037 107 T CA 1.006 63.209 62.100 0.172 0.000 1.146 107 T CB -0.168 68.813 68.868 0.187 0.000 0.865 107 T HN 0.241 nan 8.240 nan 0.000 0.435 108 I N 0.782 121.450 120.570 0.164 0.000 2.163 108 I HA -0.148 4.021 4.170 -0.002 0.000 0.243 108 I C 2.462 178.660 176.117 0.136 0.000 1.085 108 I CA 1.114 62.513 61.300 0.164 0.000 1.347 108 I CB -0.418 37.650 38.000 0.113 0.000 1.044 108 I HN 0.202 nan 8.210 nan 0.000 0.408 109 L N 0.751 122.039 121.223 0.108 0.000 2.012 109 L HA -0.258 4.081 4.340 -0.002 0.000 0.210 109 L C 2.779 179.714 176.870 0.108 0.000 1.073 109 L CA 1.943 56.838 54.840 0.092 0.000 0.748 109 L CB -0.391 41.710 42.059 0.070 0.000 0.891 109 L HN 0.266 nan 8.230 nan 0.000 0.431 110 A N -0.447 122.453 122.820 0.133 0.000 1.933 110 A HA -0.186 4.133 4.320 -0.002 0.000 0.218 110 A C 2.170 179.893 177.584 0.232 0.000 1.175 110 A CA 1.329 53.465 52.037 0.165 0.000 0.628 110 A CB -0.572 18.554 19.000 0.211 0.000 0.814 110 A HN 0.489 nan 8.150 nan 0.000 0.444 111 L N -0.750 120.604 121.223 0.218 0.000 2.072 111 L HA -0.125 4.214 4.340 -0.002 0.000 0.205 111 L C 2.520 179.487 176.870 0.161 0.000 1.079 111 L CA 0.942 55.896 54.840 0.191 0.000 0.752 111 L CB -0.338 41.792 42.059 0.119 0.000 0.906 111 L HN 0.251 nan 8.230 nan 0.000 0.436 112 V N -0.120 119.877 119.914 0.138 0.000 2.427 112 V HA -0.195 3.924 4.120 -0.002 0.000 0.248 112 V C 2.551 178.703 176.094 0.098 0.000 1.051 112 V CA 1.900 64.269 62.300 0.116 0.000 1.048 112 V CB -1.072 30.814 31.823 0.105 0.000 0.666 112 V HN 0.577 nan 8.190 nan 0.000 0.456 113 G N -0.391 108.465 108.800 0.093 0.000 2.402 113 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.216 113 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.216 113 G C 1.775 176.712 174.900 0.061 0.000 1.162 113 G CA 0.961 46.099 45.100 0.064 0.000 0.777 113 G HN 0.591 nan 8.290 nan 0.000 0.539 114 A N 0.684 123.563 122.820 0.099 0.000 1.933 114 A HA -0.090 4.229 4.320 -0.002 0.000 0.218 114 A C 2.109 179.758 177.584 0.109 0.000 1.175 114 A CA 2.060 54.162 52.037 0.109 0.000 0.628 114 A CB -0.512 18.657 19.000 0.281 0.000 0.814 114 A HN 0.359 nan 8.150 nan 0.000 0.444 115 D N -0.289 120.186 120.400 0.125 0.000 2.117 115 D HA -0.101 4.537 4.640 -0.002 0.000 0.197 115 D C 2.060 178.392 176.300 0.053 0.000 0.987 115 D CA 1.523 55.587 54.000 0.107 0.000 0.829 115 D CB -0.360 40.518 40.800 0.131 0.000 0.961 115 D HN 0.355 nan 8.370 nan 0.000 0.460 116 G N 0.962 109.788 108.800 0.043 0.000 2.422 116 G HA2 -0.197 3.761 3.960 -0.002 0.000 0.218 116 G HA3 -0.197 3.761 3.960 -0.002 0.000 0.218 116 G C 1.979 176.887 174.900 0.013 0.000 1.146 116 G CA 0.479 45.587 45.100 0.013 0.000 0.769 116 G HN 0.337 nan 8.290 nan 0.000 0.547 117 I N 0.277 120.861 120.570 0.023 0.000 2.202 117 I HA -0.161 4.008 4.170 -0.002 0.000 0.242 117 I C 2.772 178.905 176.117 0.027 0.000 1.091 117 I CA 1.299 62.613 61.300 0.022 0.000 1.368 117 I CB -0.241 37.768 38.000 0.016 0.000 1.058 117 I HN 0.236 nan 8.210 nan 0.000 0.410 118 M N 0.933 120.549 119.600 0.027 0.000 2.082 118 M HA -0.255 4.224 4.480 -0.002 0.000 0.258 118 M C 2.193 178.514 176.300 0.036 0.000 1.069 118 M CA 2.112 57.418 55.300 0.011 0.000 1.102 118 M CB -0.004 32.601 32.600 0.008 0.000 1.336 118 M HN 0.092 nan 8.290 nan 0.000 0.404 119 I N 0.132 120.737 120.570 0.059 0.000 2.353 119 I HA -0.080 4.089 4.170 -0.002 0.000 0.248 119 I C 2.662 178.849 176.117 0.117 0.000 1.119 119 I CA 1.404 62.799 61.300 0.157 0.000 1.417 119 I CB -2.299 35.777 38.000 0.127 0.000 1.078 119 I HN 0.439 nan 8.210 nan 0.000 0.421 120 G N 1.353 110.168 108.800 0.024 0.000 2.414 120 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.215 120 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.215 120 G C 1.709 176.549 174.900 -0.100 0.000 1.188 120 G CA 1.671 46.743 45.100 -0.047 0.000 0.783 120 G HN 0.456 nan 8.290 nan 0.000 0.537 121 T N -0.912 113.627 114.554 -0.025 0.000 2.915 121 T HA 0.089 4.438 4.350 -0.002 0.000 0.269 121 T C 2.409 177.105 174.700 -0.006 0.000 1.071 121 T CA 1.511 63.624 62.100 0.021 0.000 1.132 121 T CB -0.520 68.496 68.868 0.246 0.000 0.878 121 T HN 0.262 nan 8.240 nan 0.000 0.479 122 G N 1.718 110.528 108.800 0.017 0.000 2.433 122 G HA2 -0.113 3.845 3.960 -0.002 0.000 0.216 122 G HA3 -0.113 3.845 3.960 -0.002 0.000 0.216 122 G C 1.424 176.288 174.900 -0.061 0.000 1.186 122 G CA 0.968 46.112 45.100 0.074 0.000 0.779 122 G HN 0.464 nan 8.290 nan 0.000 0.543 123 L N 0.795 121.791 121.223 -0.378 0.000 2.046 123 L HA 0.010 4.349 4.340 -0.002 0.000 0.208 123 L C 2.950 179.574 176.870 -0.409 0.000 1.077 123 L CA 1.354 55.746 54.840 -0.747 0.000 0.747 123 L CB -0.518 41.166 42.059 -0.625 0.000 0.896 123 L HN 0.085 nan 8.230 nan 0.000 0.432 124 V N 0.059 119.723 119.914 -0.417 0.000 2.392 124 V HA -0.239 3.880 4.120 -0.002 0.000 0.249 124 V C 2.575 178.376 176.094 -0.489 0.000 1.059 124 V CA 1.823 63.768 62.300 -0.592 0.000 1.051 124 V CB -1.594 29.574 31.823 -1.092 0.000 0.658 124 V HN 0.641 nan 8.190 nan 0.000 0.455 125 G N -0.566 108.098 108.800 -0.227 0.000 2.408 125 G HA2 -0.132 3.826 3.960 -0.002 0.000 0.217 125 G HA3 -0.132 3.826 3.960 -0.002 0.000 0.217 125 G C 1.662 176.736 174.900 0.289 0.000 1.150 125 G CA 0.806 46.013 45.100 0.179 0.000 0.776 125 G HN 0.616 nan 8.290 nan 0.000 0.542 126 A N -0.029 122.973 122.820 0.304 0.000 2.121 126 A HA 0.304 4.623 4.320 -0.002 0.000 0.218 126 A C 2.123 179.732 177.584 0.042 0.000 1.154 126 A CA 0.707 52.893 52.037 0.250 0.000 0.679 126 A CB -0.158 18.995 19.000 0.254 0.000 0.795 126 A HN 0.372 nan 8.150 nan 0.000 0.458 127 L N -1.111 120.085 121.223 -0.044 0.000 2.664 127 L HA 0.093 4.431 4.340 -0.002 0.000 0.233 127 L C 0.324 177.171 176.870 -0.039 0.000 1.113 127 L CA -0.165 54.639 54.840 -0.060 0.000 0.896 127 L CB -0.039 41.933 42.059 -0.144 0.000 1.163 127 L HN 0.057 nan 8.230 nan 0.000 0.497 128 T N 0.900 115.432 114.554 -0.037 0.000 2.928 128 T HA 0.014 4.363 4.350 -0.002 0.000 0.305 128 T C 1.174 175.885 174.700 0.019 0.000 1.035 128 T CA 0.314 62.431 62.100 0.028 0.000 1.145 128 T CB 1.061 70.025 68.868 0.159 0.000 0.963 128 T HN 0.205 nan 8.240 nan 0.000 0.545 129 K N 1.481 121.925 120.400 0.073 0.000 2.361 129 K HA 0.124 4.443 4.320 -0.002 0.000 0.196 129 K C 0.292 176.941 176.600 0.082 0.000 1.039 129 K CA 0.233 56.578 56.287 0.097 0.000 1.001 129 K CB 0.474 33.022 32.500 0.080 0.000 0.795 129 K HN 0.317 nan 8.250 nan 0.000 0.495 130 V N 2.580 122.529 119.914 0.058 0.000 2.385 130 V HA -0.033 4.085 4.120 -0.002 0.000 0.269 130 V C 0.840 176.960 176.094 0.044 0.000 1.043 130 V CA -0.314 61.974 62.300 -0.021 0.000 0.906 130 V CB 0.431 32.084 31.823 -0.284 0.000 0.995 130 V HN 0.176 nan 8.190 nan 0.000 0.467 131 Y N 4.738 125.009 120.300 -0.047 0.000 2.069 131 Y HA -0.307 4.242 4.550 -0.002 0.000 0.278 131 Y C 2.715 178.628 175.900 0.021 0.000 1.175 131 Y CA 2.264 60.326 58.100 -0.064 0.000 1.134 131 Y CB -0.516 38.002 38.460 0.097 0.000 0.965 131 Y HN 0.756 nan 8.280 nan 0.000 0.498 132 S N -1.023 114.845 115.700 0.279 0.000 2.399 132 S HA -0.209 4.259 4.470 -0.002 0.000 0.231 132 S C 1.932 176.806 174.600 0.456 0.000 1.022 132 S CA 1.270 59.674 58.200 0.339 0.000 0.983 132 S CB -1.103 62.203 63.200 0.176 0.000 0.803 132 S HN 0.413 nan 8.310 nan 0.000 0.480 133 Y N 2.401 122.813 120.300 0.188 0.000 2.352 133 Y HA 0.161 4.710 4.550 -0.002 0.000 0.292 133 Y C 2.558 178.591 175.900 0.222 0.000 1.136 133 Y CA 0.061 58.253 58.100 0.154 0.000 1.227 133 Y CB -0.760 37.800 38.460 0.167 0.000 0.991 133 Y HN 0.311 nan 8.280 nan 0.000 0.545 134 R N -1.020 119.666 120.500 0.310 0.000 2.105 134 R HA -0.181 4.158 4.340 -0.002 0.000 0.239 134 R C 1.834 178.268 176.300 0.223 0.000 1.135 134 R CA 1.671 57.886 56.100 0.192 0.000 0.967 134 R CB -0.571 29.602 30.300 -0.212 0.000 0.861 134 R HN 0.230 nan 8.270 nan 0.000 0.442 135 F N -0.455 119.724 119.950 0.382 0.000 2.456 135 F HA -0.048 4.478 4.527 -0.002 0.000 0.298 135 F C 2.178 178.163 175.800 0.308 0.000 1.104 135 F CA 0.395 58.603 58.000 0.347 0.000 1.435 135 F CB -0.266 38.849 39.000 0.191 0.000 1.078 135 F HN -0.227 nan 8.300 nan 0.000 0.546 136 V N -1.415 118.681 119.914 0.304 0.000 2.379 136 V HA -0.272 3.846 4.120 -0.002 0.000 0.245 136 V C 1.988 178.026 176.094 -0.094 0.000 1.044 136 V CA 1.570 63.879 62.300 0.014 0.000 1.036 136 V CB -0.719 30.958 31.823 -0.242 0.000 0.664 136 V HN 0.396 nan 8.190 nan 0.000 0.453 137 W N -1.194 120.168 121.300 0.102 0.000 2.381 137 W HA -0.154 4.504 4.660 -0.002 0.000 0.301 137 W C 2.434 178.939 176.519 -0.023 0.000 1.205 137 W CA 1.035 58.394 57.345 0.023 0.000 1.285 137 W CB -0.554 28.921 29.460 0.024 0.000 1.133 137 W HN 0.364 nan 8.180 nan 0.000 0.521 138 W N 1.369 122.670 121.300 0.002 0.000 2.338 138 W HA -0.259 4.400 4.660 -0.002 0.000 0.304 138 W C 2.356 178.815 176.519 -0.100 0.000 1.212 138 W CA 3.044 60.220 57.345 -0.282 0.000 1.264 138 W CB -0.757 28.459 29.460 -0.407 0.000 1.142 138 W HN -0.126 nan 8.180 nan 0.000 0.512 139 A N 0.611 123.481 122.820 0.084 0.000 1.883 139 A HA -0.228 4.091 4.320 -0.002 0.000 0.217 139 A C 2.046 179.490 177.584 -0.233 0.000 1.186 139 A CA 2.354 54.314 52.037 -0.129 0.000 0.624 139 A CB -1.119 17.940 19.000 0.099 0.000 0.822 139 A HN 0.425 nan 8.150 nan 0.000 0.444 140 I N -0.799 119.693 120.570 -0.130 0.000 2.252 140 I HA -0.198 3.971 4.170 -0.002 0.000 0.245 140 I C 2.810 178.857 176.117 -0.116 0.000 1.102 140 I CA 1.433 62.670 61.300 -0.105 0.000 1.385 140 I CB -0.311 37.658 38.000 -0.052 0.000 1.064 140 I HN 0.422 nan 8.210 nan 0.000 0.414 141 S N 0.287 115.903 115.700 -0.140 0.000 2.368 141 S HA -0.191 4.278 4.470 -0.002 0.000 0.225 141 S C 2.068 176.526 174.600 -0.235 0.000 1.030 141 S CA 2.274 60.381 58.200 -0.156 0.000 0.999 141 S CB -0.337 62.755 63.200 -0.181 0.000 0.844 141 S HN 0.431 nan 8.310 nan 0.000 0.459 142 T N 1.859 116.153 114.554 -0.433 0.000 2.821 142 T HA 0.092 4.441 4.350 -0.002 0.000 0.267 142 T C 2.079 176.651 174.700 -0.213 0.000 1.046 142 T CA 1.173 63.022 62.100 -0.418 0.000 1.139 142 T CB -0.634 67.777 68.868 -0.763 0.000 0.871 142 T HN 0.525 nan 8.240 nan 0.000 0.454 143 A N 1.451 124.159 122.820 -0.187 0.000 1.933 143 A HA 0.159 4.478 4.320 -0.002 0.000 0.218 143 A C 2.619 180.194 177.584 -0.015 0.000 1.175 143 A CA 1.751 53.733 52.037 -0.091 0.000 0.628 143 A CB -1.000 17.944 19.000 -0.093 0.000 0.814 143 A HN 0.502 nan 8.150 nan 0.000 0.444 144 A N -0.663 122.146 122.820 -0.019 0.000 1.898 144 A HA -0.107 4.212 4.320 -0.002 0.000 0.216 144 A C 2.265 179.923 177.584 0.123 0.000 1.181 144 A CA 1.782 53.851 52.037 0.054 0.000 0.620 144 A CB -0.508 18.506 19.000 0.023 0.000 0.819 144 A HN 0.607 nan 8.150 nan 0.000 0.442 145 M N -0.495 119.142 119.600 0.062 0.000 2.175 145 M HA -0.052 4.427 4.480 -0.002 0.000 0.264 145 M C 1.710 178.070 176.300 0.101 0.000 1.063 145 M CA 1.474 56.838 55.300 0.107 0.000 1.119 145 M CB -0.255 32.386 32.600 0.070 0.000 1.377 145 M HN 0.407 nan 8.290 nan 0.000 0.415 146 L N -0.811 120.453 121.223 0.070 0.000 2.141 146 L HA -0.201 4.138 4.340 -0.002 0.000 0.209 146 L C 2.503 179.446 176.870 0.121 0.000 1.094 146 L CA 1.057 55.943 54.840 0.076 0.000 0.763 146 L CB -0.945 41.140 42.059 0.043 0.000 0.908 146 L HN 0.374 nan 8.230 nan 0.000 0.437 147 Y N 0.955 121.276 120.300 0.034 0.000 2.163 147 Y HA -0.213 4.336 4.550 -0.002 0.000 0.288 147 Y C 2.338 178.294 175.900 0.094 0.000 1.136 147 Y CA 1.360 59.489 58.100 0.048 0.000 1.147 147 Y CB -0.194 38.270 38.460 0.005 0.000 0.987 147 Y HN -0.015 nan 8.280 nan 0.000 0.509 148 I N -0.051 120.488 120.570 -0.051 0.000 2.163 148 I HA -0.349 3.820 4.170 -0.002 0.000 0.243 148 I C 2.353 178.339 176.117 -0.218 0.000 1.085 148 I CA 1.492 62.693 61.300 -0.164 0.000 1.347 148 I CB -0.478 37.531 38.000 0.015 0.000 1.044 148 I HN 0.262 nan 8.210 nan 0.000 0.408 149 L N -0.787 120.374 121.223 -0.104 0.000 2.141 149 L HA -0.242 4.097 4.340 -0.002 0.000 0.209 149 L C 2.661 179.533 176.870 0.004 0.000 1.094 149 L CA 1.377 56.160 54.840 -0.094 0.000 0.763 149 L CB -0.741 41.297 42.059 -0.036 0.000 0.908 149 L HN 0.278 nan 8.230 nan 0.000 0.437 150 Y N 0.397 120.667 120.300 -0.049 0.000 2.145 150 Y HA -0.235 4.313 4.550 -0.002 0.000 0.286 150 Y C 2.453 178.407 175.900 0.089 0.000 1.145 150 Y CA 1.648 59.805 58.100 0.095 0.000 1.148 150 Y CB -0.186 38.270 38.460 -0.006 0.000 0.981 150 Y HN -0.188 nan 8.280 nan 0.000 0.507 151 V N -0.149 119.746 119.914 -0.031 0.000 2.295 151 V HA -0.308 3.811 4.120 -0.002 0.000 0.246 151 V C 2.314 178.306 176.094 -0.170 0.000 1.049 151 V CA 1.745 63.973 62.300 -0.120 0.000 1.024 151 V CB -0.799 30.819 31.823 -0.342 0.000 0.648 151 V HN 0.361 nan 8.190 nan 0.000 0.447 152 L N -1.309 119.735 121.223 -0.299 0.000 2.083 152 L HA -0.135 4.204 4.340 -0.002 0.000 0.209 152 L C 2.039 178.921 176.870 0.021 0.000 1.083 152 L CA 1.972 56.629 54.840 -0.305 0.000 0.752 152 L CB -0.835 41.026 42.059 -0.331 0.000 0.899 152 L HN 0.366 nan 8.230 nan 0.000 0.433 153 F N -2.107 117.746 119.950 -0.162 0.000 2.219 153 F HA -0.116 4.410 4.527 -0.002 0.000 0.294 153 F C 2.030 177.613 175.800 -0.363 0.000 1.086 153 F CA 1.032 58.884 58.000 -0.247 0.000 1.330 153 F CB -0.010 38.796 39.000 -0.323 0.000 1.047 153 F HN -0.032 nan 8.300 nan 0.000 0.495 154 F N -0.334 119.481 119.950 -0.224 0.000 2.374 154 F HA 0.199 4.724 4.527 -0.002 0.000 0.291 154 F C 2.372 178.091 175.800 -0.136 0.000 1.084 154 F CA 0.997 58.821 58.000 -0.293 0.000 1.413 154 F CB -1.010 37.653 39.000 -0.562 0.000 1.099 154 F HN -0.024 nan 8.300 nan 0.000 0.534 155 G N -0.218 108.655 108.800 0.121 0.000 2.607 155 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.215 155 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.215 155 G C 1.437 176.455 174.900 0.197 0.000 1.275 155 G CA 0.331 45.541 45.100 0.182 0.000 0.842 155 G HN 0.088 nan 8.290 nan 0.000 0.555 156 F N 1.905 121.803 119.950 -0.088 0.000 2.085 156 F HA -0.156 4.370 4.527 -0.002 0.000 0.299 156 F C 3.172 178.785 175.800 -0.311 0.000 1.096 156 F CA 1.707 59.559 58.000 -0.247 0.000 1.227 156 F CB -1.243 37.616 39.000 -0.235 0.000 0.983 156 F HN 0.076 nan 8.300 nan 0.000 0.482 157 T N -1.466 113.205 114.554 0.194 0.000 2.803 157 T HA -0.224 4.125 4.350 -0.002 0.000 0.269 157 T C 2.310 176.990 174.700 -0.034 0.000 1.052 157 T CA 1.567 63.780 62.100 0.189 0.000 1.136 157 T CB -0.518 68.295 68.868 -0.091 0.000 0.864 157 T HN 0.278 nan 8.240 nan 0.000 0.467 158 S N 0.335 115.995 115.700 -0.067 0.000 2.371 158 S HA -0.000 4.468 4.470 -0.002 0.000 0.224 158 S C 2.012 176.558 174.600 -0.091 0.000 1.029 158 S CA 1.005 59.163 58.200 -0.071 0.000 0.978 158 S CB -0.139 63.039 63.200 -0.036 0.000 0.833 158 S HN 0.407 nan 8.310 nan 0.000 0.466 159 K N 0.265 120.582 120.400 -0.139 0.000 2.366 159 K HA 0.208 4.527 4.320 -0.002 0.000 0.198 159 K C 1.728 178.201 176.600 -0.212 0.000 1.044 159 K CA 0.675 56.852 56.287 -0.183 0.000 0.973 159 K CB -0.181 32.166 32.500 -0.255 0.000 0.767 159 K HN 0.390 nan 8.250 nan 0.000 0.475 160 A N 0.782 123.456 122.820 -0.243 0.000 2.206 160 A HA -0.042 4.276 4.320 -0.002 0.000 0.211 160 A C 1.223 178.752 177.584 -0.091 0.000 1.158 160 A CA 0.812 52.724 52.037 -0.209 0.000 0.761 160 A CB -0.026 18.844 19.000 -0.216 0.000 0.801 160 A HN 0.181 nan 8.150 nan 0.000 0.473 161 E N 0.164 120.316 120.200 -0.080 0.000 2.481 161 E HA -0.043 4.306 4.350 -0.002 0.000 0.195 161 E C 1.723 178.291 176.600 -0.053 0.000 1.047 161 E CA 0.983 57.351 56.400 -0.053 0.000 0.867 161 E CB -0.118 29.552 29.700 -0.050 0.000 0.858 161 E HN 0.734 nan 8.360 nan 0.000 0.513 162 S N -0.893 114.766 115.700 -0.068 0.000 2.535 162 S HA 0.160 4.628 4.470 -0.002 0.000 0.214 162 S C 1.057 175.624 174.600 -0.055 0.000 0.980 162 S CA -0.260 57.904 58.200 -0.059 0.000 0.907 162 S CB 0.216 63.375 63.200 -0.067 0.000 0.790 162 S HN -0.078 nan 8.310 nan 0.000 0.510 163 M N 1.850 121.414 119.600 -0.060 0.000 2.369 163 M HA 0.503 4.982 4.480 -0.002 0.000 0.291 163 M C 0.449 176.730 176.300 -0.031 0.000 1.178 163 M CA -0.416 54.855 55.300 -0.048 0.000 0.996 163 M CB 0.218 32.782 32.600 -0.060 0.000 1.472 163 M HN 0.057 nan 8.290 nan 0.000 0.496 164 R N 1.738 122.225 120.500 -0.022 0.000 2.539 164 R HA 0.211 4.550 4.340 -0.002 0.000 0.275 164 R C -1.521 174.770 176.300 -0.015 0.000 1.077 164 R CA -1.523 54.567 56.100 -0.016 0.000 1.097 164 R CB -0.143 30.150 30.300 -0.012 0.000 1.018 164 R HN 0.381 nan 8.270 nan 0.000 0.483 165 P HA -0.245 nan 4.420 nan 0.000 0.217 165 P C 0.918 178.210 177.300 -0.013 0.000 1.151 165 P CA 1.392 64.484 63.100 -0.014 0.000 0.849 165 P CB 0.424 32.115 31.700 -0.016 0.000 0.787 166 E N 0.648 120.839 120.200 -0.015 0.000 2.077 166 E HA -0.118 4.231 4.350 -0.002 0.000 0.193 166 E C 1.881 178.470 176.600 -0.018 0.000 0.989 166 E CA 1.357 57.746 56.400 -0.018 0.000 0.800 166 E CB -1.351 28.338 29.700 -0.018 0.000 0.746 166 E HN 0.056 nan 8.360 nan 0.000 0.452 167 V N 0.929 120.835 119.914 -0.013 0.000 2.379 167 V HA -0.099 4.020 4.120 -0.002 0.000 0.245 167 V C 2.474 178.583 176.094 0.025 0.000 1.044 167 V CA 1.619 63.911 62.300 -0.012 0.000 1.036 167 V CB -0.977 30.836 31.823 -0.017 0.000 0.664 167 V HN 0.443 nan 8.190 nan 0.000 0.453 168 A N 0.993 123.828 122.820 0.026 0.000 1.933 168 A HA -0.192 4.127 4.320 -0.002 0.000 0.218 168 A C 2.521 180.150 177.584 0.075 0.000 1.175 168 A CA 2.206 54.285 52.037 0.071 0.000 0.628 168 A CB -0.699 18.319 19.000 0.029 0.000 0.814 168 A HN 0.670 nan 8.150 nan 0.000 0.444 169 S N -1.292 114.417 115.700 0.015 0.000 2.428 169 S HA -0.105 4.364 4.470 -0.002 0.000 0.230 169 S C 1.779 176.354 174.600 -0.041 0.000 1.014 169 S CA 1.685 59.874 58.200 -0.019 0.000 0.957 169 S CB -0.897 62.286 63.200 -0.028 0.000 0.784 169 S HN 0.454 nan 8.310 nan 0.000 0.499 170 T N 1.843 116.378 114.554 -0.032 0.000 2.812 170 T HA 0.083 4.431 4.350 -0.002 0.000 0.264 170 T C 1.257 175.912 174.700 -0.074 0.000 1.042 170 T CA 1.196 63.251 62.100 -0.075 0.000 1.140 170 T CB -0.507 68.305 68.868 -0.094 0.000 0.870 170 T HN 0.486 nan 8.240 nan 0.000 0.445 171 F N 3.504 123.387 119.950 -0.112 0.000 2.134 171 F HA -0.098 4.428 4.527 -0.002 0.000 0.299 171 F C 2.233 177.992 175.800 -0.069 0.000 1.097 171 F CA 1.337 59.288 58.000 -0.082 0.000 1.264 171 F CB -0.422 38.551 39.000 -0.044 0.000 1.001 171 F HN 0.101 nan 8.300 nan 0.000 0.479 172 K N 0.236 120.411 120.400 -0.375 0.000 2.044 172 K HA -0.166 4.152 4.320 -0.002 0.000 0.210 172 K C 1.831 178.218 176.600 -0.356 0.000 1.049 172 K CA 2.296 58.331 56.287 -0.419 0.000 0.927 172 K CB -1.351 31.042 32.500 -0.179 0.000 0.713 172 K HN 0.278 nan 8.250 nan 0.000 0.443 173 V N 2.212 121.980 119.914 -0.243 0.000 2.295 173 V HA -0.225 3.894 4.120 -0.002 0.000 0.246 173 V C 2.564 178.534 176.094 -0.207 0.000 1.049 173 V CA 1.694 63.884 62.300 -0.184 0.000 1.024 173 V CB -0.515 31.222 31.823 -0.144 0.000 0.648 173 V HN 0.302 nan 8.190 nan 0.000 0.447 174 L N -0.294 120.764 121.223 -0.275 0.000 2.083 174 L HA -0.166 4.173 4.340 -0.002 0.000 0.209 174 L C 2.759 179.526 176.870 -0.171 0.000 1.083 174 L CA 1.787 56.468 54.840 -0.265 0.000 0.752 174 L CB -0.666 41.155 42.059 -0.395 0.000 0.899 174 L HN 0.298 nan 8.230 nan 0.000 0.433 175 R N 0.810 121.063 120.500 -0.411 0.000 2.081 175 R HA -0.162 4.177 4.340 -0.002 0.000 0.235 175 R C 1.889 178.050 176.300 -0.231 0.000 1.131 175 R CA 1.920 57.762 56.100 -0.431 0.000 0.960 175 R CB -0.280 29.491 30.300 -0.882 0.000 0.856 175 R HN 0.501 nan 8.270 nan 0.000 0.436 176 N N -0.340 118.240 118.700 -0.200 0.000 2.084 176 N HA -0.140 4.598 4.740 -0.002 0.000 0.190 176 N C 1.833 177.314 175.510 -0.049 0.000 1.030 176 N CA 1.349 54.339 53.050 -0.100 0.000 0.849 176 N CB 0.021 38.456 38.487 -0.086 0.000 1.012 176 N HN 0.005 nan 8.380 nan 0.000 0.423 177 V N 1.184 121.083 119.914 -0.024 0.000 2.332 177 V HA -0.229 3.890 4.120 -0.002 0.000 0.248 177 V C 2.180 178.338 176.094 0.106 0.000 1.055 177 V CA 1.773 64.108 62.300 0.059 0.000 1.038 177 V CB -0.832 31.052 31.823 0.102 0.000 0.651 177 V HN 0.414 nan 8.190 nan 0.000 0.450 178 T N -0.181 114.404 114.554 0.052 0.000 2.737 178 T HA -0.152 4.197 4.350 -0.002 0.000 0.265 178 T C 1.972 176.587 174.700 -0.142 0.000 1.038 178 T CA 1.591 63.638 62.100 -0.088 0.000 1.144 178 T CB -0.256 68.409 68.868 -0.339 0.000 0.866 178 T HN 0.273 nan 8.240 nan 0.000 0.434 179 V N 1.310 121.146 119.914 -0.129 0.000 2.287 179 V HA -0.160 3.959 4.120 -0.002 0.000 0.248 179 V C 2.687 178.799 176.094 0.029 0.000 1.053 179 V CA 1.426 63.678 62.300 -0.079 0.000 1.027 179 V CB -0.678 31.085 31.823 -0.100 0.000 0.646 179 V HN 0.313 nan 8.190 nan 0.000 0.447 180 V N -0.402 119.535 119.914 0.039 0.000 2.295 180 V HA -0.238 3.880 4.120 -0.002 0.000 0.246 180 V C 2.247 178.425 176.094 0.140 0.000 1.049 180 V CA 1.936 64.276 62.300 0.067 0.000 1.024 180 V CB -0.494 31.356 31.823 0.044 0.000 0.648 180 V HN 0.423 nan 8.190 nan 0.000 0.447 181 L N -1.907 119.447 121.223 0.219 0.000 2.005 181 L HA -0.140 4.198 4.340 -0.002 0.000 0.207 181 L C 2.499 179.659 176.870 0.483 0.000 1.072 181 L CA 1.741 56.770 54.840 0.315 0.000 0.744 181 L CB -0.605 41.688 42.059 0.391 0.000 0.895 181 L HN 0.376 nan 8.230 nan 0.000 0.433 182 W N 0.385 121.793 121.300 0.180 0.000 2.342 182 W HA -0.147 4.512 4.660 -0.002 0.000 0.297 182 W C 2.896 179.519 176.519 0.173 0.000 1.213 182 W CA 1.085 58.526 57.345 0.159 0.000 1.251 182 W CB -1.073 28.375 29.460 -0.020 0.000 1.136 182 W HN 0.032 nan 8.180 nan 0.000 0.526 183 S N 0.015 115.913 115.700 0.331 0.000 2.400 183 S HA -0.169 4.300 4.470 -0.002 0.000 0.232 183 S C 2.013 176.732 174.600 0.198 0.000 1.025 183 S CA 1.412 59.736 58.200 0.206 0.000 0.993 183 S CB -0.688 62.586 63.200 0.124 0.000 0.808 183 S HN 0.265 nan 8.310 nan 0.000 0.478 184 A N 0.214 123.147 122.820 0.190 0.000 1.968 184 A HA -0.007 4.312 4.320 -0.002 0.000 0.217 184 A C 1.765 179.416 177.584 0.111 0.000 1.169 184 A CA 0.948 53.042 52.037 0.095 0.000 0.638 184 A CB -0.794 18.196 19.000 -0.018 0.000 0.812 184 A HN 0.514 nan 8.150 nan 0.000 0.446 185 Y N 0.745 121.113 120.300 0.113 0.000 2.151 185 Y HA -0.158 4.391 4.550 -0.002 0.000 0.284 185 Y C -0.015 176.080 175.900 0.325 0.000 1.166 185 Y CA 2.249 60.464 58.100 0.191 0.000 1.163 185 Y CB -1.275 37.161 38.460 -0.040 0.000 0.974 185 Y HN 0.361 nan 8.280 nan 0.000 0.511 186 P HA -0.107 nan 4.420 nan 0.000 0.221 186 P C 1.628 179.353 177.300 0.709 0.000 1.150 186 P CA 1.484 64.922 63.100 0.563 0.000 0.800 186 P CB 0.038 31.904 31.700 0.276 0.000 0.787 187 V N 0.221 120.396 119.914 0.435 0.000 2.379 187 V HA -0.152 3.967 4.120 -0.002 0.000 0.245 187 V C 2.840 179.076 176.094 0.237 0.000 1.044 187 V CA 1.438 63.926 62.300 0.313 0.000 1.036 187 V CB -1.097 30.835 31.823 0.181 0.000 0.664 187 V HN -0.072 nan 8.190 nan 0.000 0.453 188 V N -1.114 118.894 119.914 0.156 0.000 2.343 188 V HA -0.304 3.815 4.120 -0.002 0.000 0.247 188 V C 2.011 178.211 176.094 0.175 0.000 1.051 188 V CA 2.385 64.671 62.300 -0.023 0.000 1.036 188 V CB -0.770 30.778 31.823 -0.458 0.000 0.654 188 V HN 0.762 nan 8.190 nan 0.000 0.451 189 W N 0.035 121.497 121.300 0.270 0.000 2.358 189 W HA -0.208 4.451 4.660 -0.002 0.000 0.303 189 W C 2.233 178.870 176.519 0.197 0.000 1.208 189 W CA 1.612 59.193 57.345 0.392 0.000 1.274 189 W CB -0.150 29.674 29.460 0.607 0.000 1.138 189 W HN 0.178 nan 8.180 nan 0.000 0.515 190 L N 1.230 122.788 121.223 0.559 0.000 2.046 190 L HA -0.137 4.202 4.340 -0.002 0.000 0.208 190 L C 2.250 179.216 176.870 0.161 0.000 1.077 190 L CA 2.231 57.213 54.840 0.237 0.000 0.747 190 L CB -0.836 41.193 42.059 -0.050 0.000 0.896 190 L HN 0.290 nan 8.230 nan 0.000 0.432 191 I N -3.877 116.763 120.570 0.118 0.000 3.793 191 I HA 0.348 4.517 4.170 -0.002 0.000 0.315 191 I C 1.149 177.295 176.117 0.048 0.000 1.275 191 I CA 0.213 61.553 61.300 0.068 0.000 1.214 191 I CB -0.723 37.299 38.000 0.037 0.000 1.018 191 I HN 0.115 nan 8.210 nan 0.000 0.439 192 G N 0.695 109.518 108.800 0.038 0.000 2.641 192 G HA2 0.233 4.191 3.960 -0.002 0.000 0.239 192 G HA3 0.233 4.191 3.960 -0.002 0.000 0.239 192 G C 0.542 175.439 174.900 -0.005 0.000 1.402 192 G CA 0.104 45.209 45.100 0.007 0.000 1.046 192 G HN 0.125 nan 8.290 nan 0.000 0.565 193 S N -0.213 115.487 115.700 -0.000 0.000 2.400 193 S HA -0.112 4.357 4.470 -0.002 0.000 0.232 193 S C 2.162 176.725 174.600 -0.061 0.000 1.025 193 S CA 1.841 60.040 58.200 -0.001 0.000 0.993 193 S CB -0.182 63.041 63.200 0.038 0.000 0.808 193 S HN 0.568 nan 8.310 nan 0.000 0.478 194 E N 0.503 120.516 120.200 -0.312 0.000 2.216 194 E HA 0.145 4.494 4.350 -0.002 0.000 0.192 194 E C 1.557 177.630 176.600 -0.878 0.000 0.988 194 E CA 0.772 56.726 56.400 -0.743 0.000 0.834 194 E CB -0.297 28.378 29.700 -1.709 0.000 0.772 194 E HN 0.477 nan 8.360 nan 0.000 0.479 195 G N -0.354 108.148 108.800 -0.497 0.000 3.345 195 G HA2 0.357 4.316 3.960 -0.002 0.000 0.202 195 G HA3 0.357 4.316 3.960 -0.002 0.000 0.202 195 G C 1.119 176.213 174.900 0.324 0.000 1.740 195 G CA 0.053 45.089 45.100 -0.106 0.000 0.806 195 G HN 0.186 nan 8.290 nan 0.000 0.718 196 A N -0.656 122.379 122.820 0.358 0.000 2.131 196 A HA 0.332 4.650 4.320 -0.002 0.000 0.220 196 A C 2.097 179.824 177.584 0.238 0.000 1.158 196 A CA 1.910 54.130 52.037 0.306 0.000 0.665 196 A CB -1.050 18.038 19.000 0.147 0.000 0.795 196 A HN 2.265 nan 8.150 nan 0.000 0.460 197 G N -1.182 107.719 108.800 0.168 0.000 2.249 197 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.273 197 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.273 197 G C 0.645 175.590 174.900 0.075 0.000 1.036 197 G CA 0.663 45.828 45.100 0.108 0.000 0.824 197 G HN 0.500 nan 8.290 nan 0.000 0.504 198 I N -0.807 119.801 120.570 0.063 0.000 2.296 198 I HA 0.016 4.185 4.170 -0.002 0.000 0.242 198 I C 1.434 177.564 176.117 0.022 0.000 1.087 198 I CA 0.667 61.990 61.300 0.039 0.000 1.393 198 I CB -0.143 37.876 38.000 0.031 0.000 1.093 198 I HN 0.073 nan 8.210 nan 0.000 0.421 199 V N 3.973 123.895 119.914 0.013 0.000 2.488 199 V HA 0.164 4.283 4.120 -0.002 0.000 0.277 199 V C -1.907 174.191 176.094 0.007 0.000 1.046 199 V CA -1.497 60.801 62.300 -0.004 0.000 0.986 199 V CB 0.362 32.166 31.823 -0.032 0.000 0.989 199 V HN 0.129 nan 8.190 nan 0.000 0.475 200 P HA 0.029 nan 4.420 nan 0.000 0.270 200 P C 0.758 178.086 177.300 0.046 0.000 1.223 200 P CA -0.363 62.756 63.100 0.030 0.000 0.785 200 P CB 1.132 32.853 31.700 0.035 0.000 0.923 201 L N 2.564 123.831 121.223 0.073 0.000 2.042 201 L HA -0.220 4.119 4.340 -0.002 0.000 0.210 201 L C 2.336 179.297 176.870 0.153 0.000 1.076 201 L CA 2.166 57.081 54.840 0.124 0.000 0.749 201 L CB -1.553 40.594 42.059 0.146 0.000 0.893 201 L HN 0.493 nan 8.230 nan 0.000 0.432 202 N N 0.179 118.972 118.700 0.155 0.000 2.043 202 N HA -0.279 4.460 4.740 -0.002 0.000 0.193 202 N C 1.974 177.585 175.510 0.169 0.000 1.037 202 N CA 2.559 55.745 53.050 0.226 0.000 0.851 202 N CB -0.915 37.698 38.487 0.210 0.000 1.027 202 N HN 0.512 nan 8.380 nan 0.000 0.422 203 I N 1.449 122.055 120.570 0.059 0.000 2.226 203 I HA -0.209 3.960 4.170 -0.002 0.000 0.245 203 I C 2.819 178.855 176.117 -0.136 0.000 1.100 203 I CA 1.382 62.637 61.300 -0.075 0.000 1.374 203 I CB -0.374 37.593 38.000 -0.056 0.000 1.057 203 I HN 0.334 nan 8.210 nan 0.000 0.413 204 E N 0.734 120.896 120.200 -0.064 0.000 2.110 204 E HA -0.221 4.128 4.350 -0.002 0.000 0.193 204 E C 1.954 178.519 176.600 -0.058 0.000 0.988 204 E CA 1.839 58.173 56.400 -0.110 0.000 0.804 204 E CB 0.039 29.728 29.700 -0.019 0.000 0.745 204 E HN 0.380 nan 8.360 nan 0.000 0.458 205 T N 1.559 116.159 114.554 0.077 0.000 2.821 205 T HA -0.131 4.217 4.350 -0.002 0.000 0.267 205 T C 1.750 176.482 174.700 0.053 0.000 1.046 205 T CA 1.092 63.297 62.100 0.174 0.000 1.139 205 T CB -0.264 68.740 68.868 0.228 0.000 0.871 205 T HN 0.217 nan 8.240 nan 0.000 0.454 206 L N 1.229 122.286 121.223 -0.277 0.000 2.046 206 L HA 0.015 4.354 4.340 -0.002 0.000 0.208 206 L C 2.051 178.699 176.870 -0.370 0.000 1.077 206 L CA 1.696 56.118 54.840 -0.697 0.000 0.747 206 L CB -0.905 40.419 42.059 -1.224 0.000 0.896 206 L HN 0.230 nan 8.230 nan 0.000 0.432 207 L N -1.669 119.373 121.223 -0.301 0.000 2.027 207 L HA -0.176 4.162 4.340 -0.002 0.000 0.206 207 L C 2.503 179.267 176.870 -0.175 0.000 1.074 207 L CA 1.145 55.817 54.840 -0.280 0.000 0.745 207 L CB -0.745 41.094 42.059 -0.366 0.000 0.898 207 L HN 0.204 nan 8.230 nan 0.000 0.433 208 F N 0.589 120.510 119.950 -0.050 0.000 2.171 208 F HA -0.234 4.292 4.527 -0.002 0.000 0.300 208 F C 2.574 178.457 175.800 0.138 0.000 1.090 208 F CA 1.636 59.663 58.000 0.045 0.000 1.293 208 F CB -0.718 38.392 39.000 0.182 0.000 1.013 208 F HN 0.163 nan 8.300 nan 0.000 0.486 209 M N -1.172 118.621 119.600 0.323 0.000 2.175 209 M HA -0.079 4.400 4.480 -0.002 0.000 0.264 209 M C 1.646 178.019 176.300 0.120 0.000 1.063 209 M CA 1.759 57.218 55.300 0.265 0.000 1.119 209 M CB -1.143 31.583 32.600 0.210 0.000 1.377 209 M HN -0.126 nan 8.290 nan 0.000 0.415 210 V N 1.006 120.940 119.914 0.035 0.000 2.427 210 V HA -0.184 3.934 4.120 -0.002 0.000 0.248 210 V C 2.534 178.653 176.094 0.041 0.000 1.051 210 V CA 1.663 63.963 62.300 -0.000 0.000 1.048 210 V CB -0.754 31.024 31.823 -0.076 0.000 0.666 210 V HN 0.581 nan 8.190 nan 0.000 0.456 211 L N -0.505 120.738 121.223 0.032 0.000 2.072 211 L HA -0.106 4.233 4.340 -0.002 0.000 0.205 211 L C 2.367 179.377 176.870 0.232 0.000 1.079 211 L CA 1.340 56.203 54.840 0.039 0.000 0.752 211 L CB -0.669 41.201 42.059 -0.315 0.000 0.906 211 L HN 0.296 nan 8.230 nan 0.000 0.436 212 D N -0.139 120.451 120.400 0.318 0.000 2.097 212 D HA -0.146 4.493 4.640 -0.002 0.000 0.195 212 D C 2.354 178.797 176.300 0.238 0.000 0.989 212 D CA 1.180 55.400 54.000 0.366 0.000 0.827 212 D CB -0.231 40.859 40.800 0.483 0.000 0.966 212 D HN 0.052 nan 8.370 nan 0.000 0.456 213 V N 0.818 120.828 119.914 0.160 0.000 2.343 213 V HA -0.214 3.905 4.120 -0.002 0.000 0.247 213 V C 2.532 178.718 176.094 0.152 0.000 1.051 213 V CA 1.676 64.043 62.300 0.112 0.000 1.036 213 V CB -0.530 31.322 31.823 0.049 0.000 0.654 213 V HN 0.128 nan 8.190 nan 0.000 0.451 214 S N 0.128 115.918 115.700 0.151 0.000 2.368 214 S HA -0.137 4.332 4.470 -0.002 0.000 0.225 214 S C 2.101 176.843 174.600 0.235 0.000 1.030 214 S CA 1.416 59.717 58.200 0.167 0.000 0.999 214 S CB -0.412 62.868 63.200 0.134 0.000 0.844 214 S HN 0.655 nan 8.310 nan 0.000 0.459 215 A N 0.675 123.649 122.820 0.255 0.000 2.119 215 A HA 0.055 4.374 4.320 -0.002 0.000 0.216 215 A C 1.945 179.672 177.584 0.238 0.000 1.152 215 A CA 0.954 53.163 52.037 0.287 0.000 0.708 215 A CB -0.050 19.121 19.000 0.284 0.000 0.805 215 A HN 0.416 nan 8.150 nan 0.000 0.460 216 K N -1.400 119.148 120.400 0.246 0.000 2.309 216 K HA 0.170 4.489 4.320 -0.002 0.000 0.210 216 K C 1.661 178.495 176.600 0.391 0.000 1.114 216 K CA 0.843 57.286 56.287 0.259 0.000 0.912 216 K CB 0.047 32.683 32.500 0.226 0.000 1.198 216 K HN 0.156 nan 8.250 nan 0.000 0.471 217 V N 1.108 121.221 119.914 0.333 0.000 2.535 217 V HA -0.066 4.053 4.120 -0.002 0.000 0.246 217 V C 2.240 178.569 176.094 0.392 0.000 1.045 217 V CA 2.068 64.595 62.300 0.378 0.000 1.058 217 V CB -0.620 31.299 31.823 0.159 0.000 0.689 217 V HN 0.495 nan 8.190 nan 0.000 0.461 218 G N -0.313 108.661 108.800 0.291 0.000 2.433 218 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.216 218 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.216 218 G C 1.572 176.633 174.900 0.269 0.000 1.186 218 G CA 1.096 46.340 45.100 0.241 0.000 0.779 218 G HN 0.452 nan 8.290 nan 0.000 0.543 219 F N 2.426 122.466 119.950 0.149 0.000 2.095 219 F HA -0.006 4.520 4.527 -0.002 0.000 0.298 219 F C 2.592 178.426 175.800 0.057 0.000 1.104 219 F CA 1.839 59.902 58.000 0.105 0.000 1.232 219 F CB -0.531 38.550 39.000 0.135 0.000 0.987 219 F HN 0.119 nan 8.300 nan 0.000 0.475 220 G N 0.681 109.734 108.800 0.422 0.000 2.418 220 G HA2 -0.219 3.739 3.960 -0.002 0.000 0.217 220 G HA3 -0.219 3.739 3.960 -0.002 0.000 0.217 220 G C 1.798 176.595 174.900 -0.171 0.000 1.158 220 G CA 1.067 46.176 45.100 0.016 0.000 0.771 220 G HN 0.440 nan 8.290 nan 0.000 0.545 221 L N 0.099 121.456 121.223 0.223 0.000 2.012 221 L HA -0.086 4.253 4.340 -0.002 0.000 0.210 221 L C 2.894 179.786 176.870 0.036 0.000 1.073 221 L CA 0.896 55.878 54.840 0.237 0.000 0.748 221 L CB -0.403 41.838 42.059 0.303 0.000 0.891 221 L HN 0.220 nan 8.230 nan 0.000 0.431 222 I N -0.556 119.995 120.570 -0.031 0.000 2.179 222 I HA -0.306 3.863 4.170 -0.002 0.000 0.242 222 I C 2.506 178.495 176.117 -0.214 0.000 1.088 222 I CA 1.156 62.386 61.300 -0.115 0.000 1.357 222 I CB -0.252 37.653 38.000 -0.159 0.000 1.051 222 I HN 0.234 nan 8.210 nan 0.000 0.409 223 L N 0.806 121.826 121.223 -0.339 0.000 2.056 223 L HA -0.114 4.224 4.340 -0.002 0.000 0.207 223 L C 2.164 178.795 176.870 -0.400 0.000 1.078 223 L CA 1.806 56.398 54.840 -0.414 0.000 0.749 223 L CB -0.400 41.357 42.059 -0.503 0.000 0.901 223 L HN 0.125 nan 8.230 nan 0.000 0.433 224 L N -0.158 120.813 121.223 -0.420 0.000 2.395 224 L HA -0.036 4.303 4.340 -0.002 0.000 0.218 224 L C 2.374 179.122 176.870 -0.204 0.000 1.130 224 L CA 0.869 55.401 54.840 -0.513 0.000 0.826 224 L CB -0.497 41.126 42.059 -0.728 0.000 0.941 224 L HN 0.409 nan 8.230 nan 0.000 0.451 225 R N -0.057 120.389 120.500 -0.090 0.000 2.317 225 R HA 0.102 4.441 4.340 -0.002 0.000 0.208 225 R C 0.821 177.132 176.300 0.018 0.000 0.914 225 R CA 0.101 56.217 56.100 0.026 0.000 1.060 225 R CB -0.064 30.274 30.300 0.063 0.000 1.015 225 R HN 0.228 nan 8.270 nan 0.000 0.498 226 S N 0.962 116.636 115.700 -0.042 0.000 2.646 226 S HA 0.252 4.720 4.470 -0.002 0.000 0.276 226 S C 0.806 175.456 174.600 0.083 0.000 1.222 226 S CA -1.093 57.093 58.200 -0.024 0.000 1.014 226 S CB 1.559 64.696 63.200 -0.105 0.000 0.991 226 S HN 0.429 nan 8.310 nan 0.000 0.533 227 R N 0.604 121.166 120.500 0.102 0.000 2.317 227 R HA 0.270 4.608 4.340 -0.002 0.000 0.208 227 R C 1.375 177.829 176.300 0.257 0.000 0.914 227 R CA 0.608 56.851 56.100 0.238 0.000 1.060 227 R CB -0.950 29.344 30.300 -0.010 0.000 1.015 227 R HN 0.681 nan 8.270 nan 0.000 0.498 228 A N 2.350 125.205 122.820 0.058 0.000 2.168 228 A HA 0.011 4.329 4.320 -0.002 0.000 0.215 228 A C 2.099 179.618 177.584 -0.109 0.000 1.152 228 A CA 0.563 52.585 52.037 -0.025 0.000 0.716 228 A CB -0.468 18.471 19.000 -0.103 0.000 0.794 228 A HN 0.514 nan 8.150 nan 0.000 0.465 229 I N -4.822 115.628 120.570 -0.200 0.000 3.428 229 I HA 0.197 4.366 4.170 -0.002 0.000 0.286 229 I C -0.137 175.901 176.117 -0.133 0.000 1.287 229 I CA -0.207 60.835 61.300 -0.430 0.000 1.396 229 I CB -0.261 37.371 38.000 -0.613 0.000 1.062 229 I HN 0.027 nan 8.210 nan 0.000 0.471 230 F N 2.782 122.750 119.950 0.029 0.000 2.399 230 F HA 0.570 5.096 4.527 -0.002 0.000 0.342 230 F C 1.615 177.462 175.800 0.078 0.000 1.106 230 F CA -0.218 57.825 58.000 0.072 0.000 1.196 230 F CB 0.519 39.542 39.000 0.038 0.000 1.163 230 F HN -0.052 nan 8.300 nan 0.000 0.547 231 G N 0.000 108.931 108.800 0.218 0.000 5.446 231 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 231 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 231 G CA 0.000 45.186 45.100 0.143 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925