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 2uv0_1_H DATA FIRST_RESID 2 DATA SEQUENCE ALVDGFLELE RSSGKLEWSA ILQKXASDLG FSKILFGLLP KDSQDYENAF DATA SEQUENCE IVGNYPAAWR EHYDRAGYAR VDPTVSHCTQ SVLPIFWEPS IYQTRKQHEF DATA SEQUENCE FEEASAAGLV YGLTXPLHGA RGELGALSLS VEAENRAEAN RFXESVLPTL DATA SEQUENCE WXLKDYALQS GAGLAFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.530 177.584 -0.090 0.000 1.274 2 A CA 0.000 52.011 52.037 -0.042 0.000 0.836 2 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 3 L N 0.688 121.837 121.223 -0.123 0.000 2.046 3 L HA -0.179 4.162 4.340 0.001 0.000 0.208 3 L C 2.800 179.374 176.870 -0.492 0.000 1.077 3 L CA 2.141 56.821 54.840 -0.267 0.000 0.747 3 L CB -0.467 41.455 42.059 -0.229 0.000 0.896 3 L HN 0.799 nan 8.230 nan 0.000 0.432 4 V N -3.095 116.581 119.914 -0.395 0.000 2.343 4 V HA -0.249 3.871 4.120 0.001 0.000 0.247 4 V C 1.924 177.967 176.094 -0.085 0.000 1.051 4 V CA 1.994 64.132 62.300 -0.269 0.000 1.036 4 V CB -0.727 31.052 31.823 -0.074 0.000 0.654 4 V HN 0.331 nan 8.190 nan 0.000 0.451 5 D N 1.635 121.986 120.400 -0.082 0.000 2.144 5 D HA -0.025 4.615 4.640 0.001 0.000 0.200 5 D C 2.289 178.544 176.300 -0.075 0.000 0.978 5 D CA 1.814 55.782 54.000 -0.054 0.000 0.833 5 D CB -0.744 40.029 40.800 -0.045 0.000 0.961 5 D HN 0.567 nan 8.370 nan 0.000 0.470 6 G N 0.245 108.982 108.800 -0.105 0.000 2.418 6 G HA2 -0.281 3.679 3.960 0.001 0.000 0.217 6 G HA3 -0.281 3.679 3.960 0.001 0.000 0.217 6 G C 1.482 176.317 174.900 -0.110 0.000 1.158 6 G CA 0.380 45.409 45.100 -0.119 0.000 0.771 6 G HN 0.233 nan 8.290 nan 0.000 0.545 7 F N 1.473 121.265 119.950 -0.264 0.000 2.095 7 F HA -0.051 4.477 4.527 0.001 0.000 0.298 7 F C 2.438 178.193 175.800 -0.075 0.000 1.104 7 F CA 1.331 59.232 58.000 -0.166 0.000 1.232 7 F CB -0.392 38.487 39.000 -0.202 0.000 0.987 7 F HN 0.056 nan 8.300 nan 0.000 0.475 8 L N -0.090 121.027 121.223 -0.177 0.000 2.083 8 L HA -0.200 4.140 4.340 0.001 0.000 0.209 8 L C 2.531 179.276 176.870 -0.209 0.000 1.083 8 L CA 1.538 56.237 54.840 -0.236 0.000 0.752 8 L CB -0.807 41.209 42.059 -0.071 0.000 0.899 8 L HN 0.220 nan 8.230 nan 0.000 0.433 9 E N 0.288 120.391 120.200 -0.161 0.000 2.051 9 E HA -0.214 4.136 4.350 0.001 0.000 0.192 9 E C 2.373 178.875 176.600 -0.163 0.000 0.991 9 E CA 1.190 57.507 56.400 -0.138 0.000 0.799 9 E CB -0.118 29.506 29.700 -0.126 0.000 0.748 9 E HN 0.464 nan 8.360 nan 0.000 0.449 10 L N 1.130 122.211 121.223 -0.237 0.000 2.012 10 L HA -0.220 4.120 4.340 0.001 0.000 0.210 10 L C 2.492 179.329 176.870 -0.055 0.000 1.073 10 L CA 1.097 55.785 54.840 -0.252 0.000 0.748 10 L CB -0.418 41.413 42.059 -0.380 0.000 0.891 10 L HN 0.071 nan 8.230 nan 0.000 0.431 11 E N -0.016 120.033 120.200 -0.252 0.000 2.153 11 E HA -0.162 4.189 4.350 0.001 0.000 0.194 11 E C 2.172 178.708 176.600 -0.108 0.000 0.988 11 E CA 0.932 57.192 56.400 -0.234 0.000 0.811 11 E CB -0.068 29.344 29.700 -0.481 0.000 0.746 11 E HN 0.346 nan 8.360 nan 0.000 0.466 12 R N 0.939 121.379 120.500 -0.100 0.000 2.300 12 R HA 0.082 4.422 4.340 0.001 0.000 0.199 12 R C 0.928 177.217 176.300 -0.019 0.000 0.920 12 R CA 0.045 56.112 56.100 -0.055 0.000 1.046 12 R CB -0.408 29.857 30.300 -0.059 0.000 0.984 12 R HN 0.069 nan 8.270 nan 0.000 0.493 13 S N -0.274 115.431 115.700 0.008 0.000 2.568 13 S HA 0.061 4.532 4.470 0.001 0.000 0.282 13 S C 1.052 175.681 174.600 0.049 0.000 1.338 13 S CA -0.279 57.947 58.200 0.042 0.000 1.045 13 S CB 1.404 64.664 63.200 0.099 0.000 0.873 13 S HN 0.020 nan 8.310 nan 0.000 0.516 14 S N 1.905 117.629 115.700 0.040 0.000 2.527 14 S HA 0.404 4.874 4.470 0.001 0.000 0.222 14 S C 0.928 175.546 174.600 0.030 0.000 0.985 14 S CA 0.408 58.624 58.200 0.026 0.000 0.921 14 S CB -0.354 62.858 63.200 0.019 0.000 0.772 14 S HN 1.197 nan 8.310 nan 0.000 0.529 15 G N 0.265 109.099 108.800 0.057 0.000 2.341 15 G HA2 0.255 4.215 3.960 0.001 0.000 0.299 15 G HA3 0.255 4.215 3.960 0.001 0.000 0.299 15 G C -0.034 174.929 174.900 0.105 0.000 1.274 15 G CA -0.492 44.639 45.100 0.052 0.000 0.853 15 G HN -0.041 nan 8.290 nan 0.000 0.493 16 K N -0.868 119.587 120.400 0.092 0.000 2.057 16 K HA -0.028 4.293 4.320 0.001 0.000 0.207 16 K C 2.562 179.260 176.600 0.163 0.000 1.049 16 K CA 1.772 58.143 56.287 0.140 0.000 0.931 16 K CB -0.277 32.286 32.500 0.104 0.000 0.714 16 K HN 0.278 nan 8.250 nan 0.000 0.440 17 L N 1.930 123.214 121.223 0.102 0.000 1.990 17 L HA -0.229 4.112 4.340 0.001 0.000 0.213 17 L C 2.261 179.189 176.870 0.097 0.000 1.072 17 L CA 2.067 56.957 54.840 0.082 0.000 0.755 17 L CB -0.583 41.508 42.059 0.052 0.000 0.889 17 L HN 0.299 nan 8.230 nan 0.000 0.432 18 E N -1.630 118.629 120.200 0.098 0.000 2.051 18 E HA -0.306 4.044 4.350 0.001 0.000 0.192 18 E C 2.081 178.744 176.600 0.105 0.000 0.991 18 E CA 1.563 58.010 56.400 0.078 0.000 0.799 18 E CB -0.520 29.216 29.700 0.061 0.000 0.748 18 E HN 0.617 nan 8.360 nan 0.000 0.449 19 W N 1.222 122.504 121.300 -0.030 0.000 2.335 19 W HA -0.231 4.429 4.660 0.000 0.000 0.311 19 W C 2.511 179.000 176.519 -0.050 0.000 1.213 19 W CA 2.225 59.541 57.345 -0.048 0.000 1.274 19 W CB -0.298 29.136 29.460 -0.043 0.000 1.148 19 W HN 0.030 nan 8.180 nan 0.000 0.498 20 S N 0.352 116.253 115.700 0.334 0.000 2.368 20 S HA -0.230 4.241 4.470 0.001 0.000 0.225 20 S C 1.977 176.590 174.600 0.021 0.000 1.030 20 S CA 1.529 59.845 58.200 0.193 0.000 0.999 20 S CB -1.144 62.157 63.200 0.169 0.000 0.844 20 S HN 0.414 nan 8.310 nan 0.000 0.459 21 A N 1.539 124.369 122.820 0.017 0.000 1.877 21 A HA -0.057 4.263 4.320 0.001 0.000 0.216 21 A C 2.105 179.648 177.584 -0.067 0.000 1.186 21 A CA 1.277 53.307 52.037 -0.012 0.000 0.620 21 A CB -0.764 18.237 19.000 0.001 0.000 0.822 21 A HN 0.470 nan 8.150 nan 0.000 0.443 22 I N -1.020 119.474 120.570 -0.127 0.000 2.142 22 I HA -0.247 3.924 4.170 0.001 0.000 0.240 22 I C 2.452 178.427 176.117 -0.236 0.000 1.078 22 I CA 1.394 62.580 61.300 -0.190 0.000 1.343 22 I CB -0.328 37.511 38.000 -0.268 0.000 1.046 22 I HN 0.374 nan 8.210 nan 0.000 0.405 23 L N 0.579 121.580 121.223 -0.371 0.000 2.046 23 L HA -0.249 4.092 4.340 0.001 0.000 0.208 23 L C 2.533 179.319 176.870 -0.140 0.000 1.077 23 L CA 1.867 56.495 54.840 -0.353 0.000 0.747 23 L CB -0.649 41.071 42.059 -0.565 0.000 0.896 23 L HN 0.234 nan 8.230 nan 0.000 0.432 24 Q N -0.539 119.215 119.800 -0.078 0.000 2.084 24 Q HA -0.150 4.190 4.340 0.001 0.000 0.202 24 Q C 0.756 176.764 176.000 0.013 0.000 0.978 24 Q CA 0.998 56.803 55.803 0.002 0.000 0.844 24 Q CB -0.133 28.621 28.738 0.026 0.000 0.898 24 Q HN 0.373 nan 8.270 nan 0.000 0.426 28 S N 1.199 116.994 115.700 0.158 0.000 2.348 28 S HA -0.150 4.320 4.470 0.001 0.000 0.221 28 S C 1.425 176.082 174.600 0.096 0.000 1.033 28 S CA 1.714 59.984 58.200 0.118 0.000 1.010 28 S CB -0.403 62.838 63.200 0.068 0.000 0.891 28 S HN 0.593 nan 8.310 nan 0.000 0.442 29 D N 1.084 121.535 120.400 0.085 0.000 2.149 29 D HA -0.052 4.588 4.640 0.001 0.000 0.198 29 D C 1.705 178.068 176.300 0.105 0.000 0.990 29 D CA 0.558 54.600 54.000 0.069 0.000 0.839 29 D CB -0.349 40.482 40.800 0.050 0.000 0.948 29 D HN 0.163 nan 8.370 nan 0.000 0.460 30 L N -0.643 120.685 121.223 0.175 0.000 2.376 30 L HA 0.119 4.459 4.340 0.001 0.000 0.219 30 L C 1.606 178.649 176.870 0.289 0.000 1.133 30 L CA 1.485 56.473 54.840 0.247 0.000 0.816 30 L CB -0.109 42.169 42.059 0.365 0.000 0.933 30 L HN 0.256 nan 8.230 nan 0.000 0.449 31 G N -2.829 106.060 108.800 0.148 0.000 2.183 31 G HA2 -0.216 3.744 3.960 0.001 0.000 0.168 31 G HA3 -0.216 3.744 3.960 0.001 0.000 0.168 31 G C 0.121 174.778 174.900 -0.404 0.000 1.008 31 G CA -0.305 44.674 45.100 -0.201 0.000 0.677 31 G HN 0.143 nan 8.290 nan 0.000 0.498 32 F N 1.843 121.860 119.950 0.111 0.000 2.408 32 F HA 0.526 5.054 4.527 0.001 0.000 0.344 32 F C 1.597 177.430 175.800 0.055 0.000 1.112 32 F CA 0.023 58.079 58.000 0.093 0.000 1.096 32 F CB 2.014 41.107 39.000 0.155 0.000 1.129 32 F HN 0.097 nan 8.300 nan 0.000 0.486 33 S N 1.512 117.336 115.700 0.207 0.000 2.470 33 S HA 0.203 4.674 4.470 0.001 0.000 0.222 33 S C 0.296 175.001 174.600 0.176 0.000 1.024 33 S CA 0.071 58.353 58.200 0.137 0.000 0.931 33 S CB -0.027 63.215 63.200 0.069 0.000 0.791 33 S HN 0.543 nan 8.310 nan 0.000 0.513 34 K N 0.782 121.325 120.400 0.239 0.000 2.422 34 K HA 0.619 4.940 4.320 0.001 0.000 0.251 34 K C -1.495 175.330 176.600 0.375 0.000 0.933 34 K CA -0.596 55.872 56.287 0.301 0.000 0.798 34 K CB 2.452 35.118 32.500 0.277 0.000 1.238 34 K HN 0.267 nan 8.250 nan 0.000 0.428 35 I N 3.333 124.115 120.570 0.355 0.000 2.722 35 I HA 0.452 4.622 4.170 0.001 0.000 0.295 35 I C -2.023 174.087 176.117 -0.012 0.000 1.161 35 I CA -1.129 60.290 61.300 0.199 0.000 1.032 35 I CB 1.948 40.014 38.000 0.110 0.000 1.244 35 I HN 0.686 nan 8.210 nan 0.000 0.421 36 L N 7.456 128.561 121.223 -0.197 0.000 2.381 36 L HA 0.558 4.899 4.340 0.001 0.000 0.274 36 L C -1.993 174.849 176.870 -0.046 0.000 0.988 36 L CA -0.521 54.092 54.840 -0.379 0.000 0.824 36 L CB 1.958 43.438 42.059 -0.966 0.000 1.263 36 L HN 0.632 nan 8.230 nan 0.000 0.410 37 F N 4.480 124.377 119.950 -0.088 0.000 2.402 37 F HA 0.791 5.319 4.527 0.001 0.000 0.355 37 F C 0.099 175.896 175.800 -0.004 0.000 1.123 37 F CA -0.388 57.629 58.000 0.029 0.000 1.021 37 F CB 1.427 40.555 39.000 0.213 0.000 1.160 37 F HN 0.451 nan 8.300 nan 0.000 0.451 38 G N 6.255 114.793 108.800 -0.436 0.000 2.513 38 G HA2 0.649 4.609 3.960 0.001 0.000 0.317 38 G HA3 0.649 4.609 3.960 0.001 0.000 0.317 38 G C -2.474 172.210 174.900 -0.360 0.000 1.277 38 G CA -0.709 44.229 45.100 -0.269 0.000 0.955 38 G HN 0.651 nan 8.290 nan 0.000 0.484 39 L N 1.320 122.500 121.223 -0.071 0.000 2.493 39 L HA 0.669 5.010 4.340 0.001 0.000 0.265 39 L C -1.083 175.946 176.870 0.266 0.000 0.954 39 L CA -0.527 54.327 54.840 0.022 0.000 0.844 39 L CB 2.040 44.107 42.059 0.014 0.000 1.302 39 L HN 0.487 nan 8.230 nan 0.000 0.405 40 L N 5.789 127.164 121.223 0.254 0.000 2.333 40 L HA 0.729 5.070 4.340 0.001 0.000 0.269 40 L C -2.184 174.746 176.870 0.099 0.000 1.010 40 L CA -1.757 53.226 54.840 0.239 0.000 0.818 40 L CB 2.398 44.506 42.059 0.082 0.000 1.306 40 L HN 0.468 nan 8.230 nan 0.000 0.430 41 P HA 0.068 nan 4.420 nan 0.000 0.276 41 P C -1.152 175.974 177.300 -0.289 0.000 1.261 41 P CA -0.667 62.010 63.100 -0.704 0.000 0.800 41 P CB 0.691 31.785 31.700 -1.011 0.000 1.066 42 K N 0.916 121.175 120.400 -0.236 0.000 2.524 42 K HA -0.106 4.214 4.320 0.001 0.000 0.279 42 K C 0.077 176.608 176.600 -0.114 0.000 0.993 42 K CA 0.706 56.920 56.287 -0.121 0.000 1.030 42 K CB -0.416 32.028 32.500 -0.094 0.000 0.891 42 K HN 0.427 nan 8.250 nan 0.000 0.488 43 D N 0.382 120.736 120.400 -0.076 0.000 2.946 43 D HA -0.172 4.468 4.640 0.001 0.000 0.202 43 D C -0.477 175.765 176.300 -0.097 0.000 1.068 43 D CA 1.236 55.192 54.000 -0.073 0.000 1.011 43 D CB -1.032 39.726 40.800 -0.071 0.000 1.105 43 D HN 0.459 nan 8.370 nan 0.000 0.425 44 S N -0.131 115.498 115.700 -0.119 0.000 2.554 44 S HA 0.382 4.853 4.470 0.001 0.000 0.278 44 S C 0.605 175.074 174.600 -0.218 0.000 1.242 44 S CA -0.253 57.855 58.200 -0.153 0.000 1.051 44 S CB 1.134 64.246 63.200 -0.147 0.000 0.986 44 S HN 0.112 nan 8.310 nan 0.000 0.502 45 Q N 2.109 121.708 119.800 -0.334 0.000 2.129 45 Q HA 0.353 4.694 4.340 0.001 0.000 0.274 45 Q C -0.840 174.679 176.000 -0.802 0.000 0.854 45 Q CA -0.343 55.012 55.803 -0.746 0.000 1.123 45 Q CB 0.111 28.496 28.738 -0.588 0.000 1.226 45 Q HN 0.490 nan 8.270 nan 0.000 0.454 46 D N 0.243 120.394 120.400 -0.414 0.000 2.801 46 D HA 0.045 4.686 4.640 0.001 0.000 0.232 46 D C -0.111 176.118 176.300 -0.120 0.000 1.128 46 D CA -0.228 53.640 54.000 -0.221 0.000 1.003 46 D CB -0.363 40.373 40.800 -0.107 0.000 1.110 46 D HN 0.363 nan 8.370 nan 0.000 0.477 47 Y N 0.236 120.549 120.300 0.021 0.000 2.256 47 Y HA -0.191 4.359 4.550 0.001 0.000 0.288 47 Y C 1.895 177.822 175.900 0.045 0.000 1.155 47 Y CA 0.673 58.795 58.100 0.038 0.000 1.203 47 Y CB 0.123 38.611 38.460 0.047 0.000 0.980 47 Y HN 0.198 nan 8.280 nan 0.000 0.530 48 E N -0.452 119.847 120.200 0.166 0.000 2.427 48 E HA -0.052 4.299 4.350 0.001 0.000 0.196 48 E C 0.423 177.061 176.600 0.064 0.000 1.028 48 E CA 0.485 56.947 56.400 0.103 0.000 0.864 48 E CB -0.036 29.699 29.700 0.059 0.000 0.813 48 E HN 0.388 nan 8.360 nan 0.000 0.514 49 N N 0.193 118.928 118.700 0.059 0.000 2.416 49 N HA 0.235 4.976 4.740 0.001 0.000 0.267 49 N C -0.559 175.002 175.510 0.084 0.000 1.294 49 N CA 0.005 53.087 53.050 0.053 0.000 0.891 49 N CB 1.068 39.576 38.487 0.036 0.000 1.238 49 N HN 0.019 nan 8.380 nan 0.000 0.508 50 A N 0.537 123.417 122.820 0.100 0.000 2.346 50 A HA 0.269 4.589 4.320 0.001 0.000 0.252 50 A C -0.208 177.462 177.584 0.143 0.000 1.089 50 A CA -0.284 51.839 52.037 0.143 0.000 0.797 50 A CB 0.146 19.227 19.000 0.135 0.000 1.047 50 A HN 0.304 nan 8.150 nan 0.000 0.494 51 F N 1.261 121.234 119.950 0.039 0.000 2.471 51 F HA 0.527 5.054 4.527 0.000 0.000 0.365 51 F C -0.303 175.483 175.800 -0.024 0.000 1.095 51 F CA -0.172 57.809 58.000 -0.032 0.000 1.174 51 F CB 0.028 38.936 39.000 -0.154 0.000 1.105 51 F HN 0.299 nan 8.300 nan 0.000 0.535 52 I N 7.078 127.330 120.570 -0.530 0.000 2.498 52 I HA 0.421 4.592 4.170 0.001 0.000 0.290 52 I C -1.094 174.753 176.117 -0.450 0.000 1.032 52 I CA -1.012 60.075 61.300 -0.355 0.000 1.073 52 I CB 1.944 39.816 38.000 -0.214 0.000 1.251 52 I HN 0.245 nan 8.210 nan 0.000 0.426 53 V N 4.496 124.297 119.914 -0.187 0.000 2.823 53 V HA 0.989 5.109 4.120 0.001 0.000 0.312 53 V C 0.298 176.407 176.094 0.024 0.000 1.072 53 V CA 0.004 62.270 62.300 -0.056 0.000 0.937 53 V CB 1.808 33.736 31.823 0.174 0.000 1.013 53 V HN 1.077 nan 8.190 nan 0.000 0.430 54 G N 3.745 112.563 108.800 0.030 0.000 2.293 54 G HA2 0.042 4.002 3.960 0.001 0.000 0.282 54 G HA3 0.042 4.002 3.960 0.001 0.000 0.282 54 G C -0.751 174.190 174.900 0.068 0.000 1.299 54 G CA -0.041 45.087 45.100 0.047 0.000 1.018 54 G HN 1.167 nan 8.290 nan 0.000 0.478 55 N N -1.105 117.675 118.700 0.133 0.000 2.377 55 N HA 0.196 4.936 4.740 0.001 0.000 0.259 55 N C -0.215 175.478 175.510 0.305 0.000 1.332 55 N CA -0.557 52.600 53.050 0.178 0.000 0.877 55 N CB -0.162 38.410 38.487 0.142 0.000 1.299 55 N HN 0.671 nan 8.380 nan 0.000 0.501 56 Y N 1.316 121.691 120.300 0.125 0.000 2.805 56 Y HA 0.043 4.594 4.550 0.001 0.000 0.337 56 Y C -1.393 174.603 175.900 0.159 0.000 1.252 56 Y CA -1.554 56.649 58.100 0.173 0.000 1.515 56 Y CB 0.293 38.891 38.460 0.230 0.000 1.305 56 Y HN -0.002 nan 8.280 nan 0.000 0.600 57 P HA -0.114 nan 4.420 nan 0.000 0.260 57 P C -0.086 177.359 177.300 0.241 0.000 1.172 57 P CA 0.536 63.759 63.100 0.205 0.000 0.760 57 P CB 0.780 32.573 31.700 0.156 0.000 0.773 58 A N 4.815 127.732 122.820 0.162 0.000 1.948 58 A HA -0.217 4.103 4.320 0.001 0.000 0.220 58 A C 2.146 179.811 177.584 0.135 0.000 1.177 58 A CA 2.185 54.297 52.037 0.126 0.000 0.636 58 A CB -1.412 17.637 19.000 0.082 0.000 0.815 58 A HN 0.548 nan 8.150 nan 0.000 0.449 59 A N -1.368 121.543 122.820 0.152 0.000 1.933 59 A HA -0.177 4.143 4.320 0.001 0.000 0.218 59 A C 2.108 179.851 177.584 0.265 0.000 1.175 59 A CA 1.325 53.458 52.037 0.160 0.000 0.628 59 A CB -0.854 18.227 19.000 0.134 0.000 0.814 59 A HN 0.887 nan 8.150 nan 0.000 0.444 60 W N 0.671 122.039 121.300 0.114 0.000 2.378 60 W HA -0.158 4.502 4.660 0.001 0.000 0.313 60 W C 2.222 178.873 176.519 0.220 0.000 1.197 60 W CA 1.360 58.804 57.345 0.165 0.000 1.304 60 W CB -0.243 29.266 29.460 0.082 0.000 1.148 60 W HN 0.237 nan 8.180 nan 0.000 0.494 61 R N 0.713 121.236 120.500 0.039 0.000 2.103 61 R HA -0.216 4.125 4.340 0.001 0.000 0.242 61 R C 1.924 178.178 176.300 -0.077 0.000 1.142 61 R CA 2.165 58.207 56.100 -0.097 0.000 0.960 61 R CB -0.910 29.402 30.300 0.020 0.000 0.858 61 R HN 0.438 nan 8.270 nan 0.000 0.439 62 E N -0.802 119.400 120.200 0.003 0.000 2.051 62 E HA -0.200 4.151 4.350 0.001 0.000 0.192 62 E C 2.039 178.644 176.600 0.009 0.000 0.991 62 E CA 1.047 57.454 56.400 0.011 0.000 0.799 62 E CB -0.307 29.415 29.700 0.036 0.000 0.748 62 E HN 0.539 nan 8.360 nan 0.000 0.449 63 H N -0.566 118.436 119.070 -0.114 0.000 2.290 63 H HA -0.234 4.323 4.556 0.001 0.000 0.298 63 H C 2.170 177.267 175.328 -0.384 0.000 1.087 63 H CA 1.688 57.622 56.048 -0.189 0.000 1.291 63 H CB -0.130 29.588 29.762 -0.073 0.000 1.369 63 H HN 0.237 nan 8.280 nan 0.000 0.492 64 Y N 1.617 121.490 120.300 -0.711 0.000 2.081 64 Y HA -0.306 4.245 4.550 0.001 0.000 0.280 64 Y C 2.210 177.841 175.900 -0.448 0.000 1.163 64 Y CA 2.109 59.766 58.100 -0.738 0.000 1.135 64 Y CB -0.206 37.816 38.460 -0.731 0.000 0.970 64 Y HN 0.351 nan 8.280 nan 0.000 0.498 65 D N -0.501 119.893 120.400 -0.009 0.000 2.117 65 D HA -0.153 4.488 4.640 0.001 0.000 0.198 65 D C 2.233 178.479 176.300 -0.090 0.000 0.982 65 D CA 1.123 55.128 54.000 0.008 0.000 0.828 65 D CB -0.441 40.372 40.800 0.022 0.000 0.967 65 D HN 0.315 nan 8.370 nan 0.000 0.464 66 R N 0.576 121.010 120.500 -0.111 0.000 2.096 66 R HA -0.051 4.290 4.340 0.001 0.000 0.235 66 R C 1.713 177.913 176.300 -0.168 0.000 1.127 66 R CA 1.358 57.400 56.100 -0.097 0.000 0.968 66 R CB -0.073 30.200 30.300 -0.044 0.000 0.861 66 R HN 0.093 nan 8.270 nan 0.000 0.440 67 A N -0.305 122.297 122.820 -0.363 0.000 2.238 67 A HA 0.184 4.505 4.320 0.001 0.000 0.208 67 A C 1.137 178.468 177.584 -0.422 0.000 1.177 67 A CA 0.698 52.423 52.037 -0.520 0.000 0.804 67 A CB -0.103 18.164 19.000 -1.221 0.000 0.823 67 A HN 0.529 nan 8.150 nan 0.000 0.482 68 G N -1.398 107.216 108.800 -0.310 0.000 2.273 68 G HA2 -0.318 3.642 3.960 0.001 0.000 0.280 68 G HA3 -0.318 3.642 3.960 0.001 0.000 0.280 68 G C 0.405 175.189 174.900 -0.194 0.000 1.047 68 G CA 0.569 45.568 45.100 -0.168 0.000 0.869 68 G HN 0.408 nan 8.290 nan 0.000 0.502 69 Y N -0.494 119.479 120.300 -0.544 0.000 2.497 69 Y HA 0.120 4.670 4.550 0.001 0.000 0.292 69 Y C 2.922 178.291 175.900 -0.885 0.000 1.137 69 Y CA 0.724 58.321 58.100 -0.837 0.000 1.285 69 Y CB -0.796 36.947 38.460 -1.195 0.000 0.991 69 Y HN 0.522 nan 8.280 nan 0.000 0.556 70 A N 0.358 122.908 122.820 -0.450 0.000 1.986 70 A HA -0.246 4.074 4.320 0.001 0.000 0.220 70 A C 2.269 179.631 177.584 -0.369 0.000 1.171 70 A CA 1.802 53.682 52.037 -0.262 0.000 0.640 70 A CB -0.511 18.433 19.000 -0.093 0.000 0.811 70 A HN 0.422 nan 8.150 nan 0.000 0.451 71 R N -1.499 118.876 120.500 -0.208 0.000 2.310 71 R HA 0.192 4.533 4.340 0.001 0.000 0.202 71 R C 1.144 177.344 176.300 -0.166 0.000 0.933 71 R CA 0.645 56.671 56.100 -0.123 0.000 1.054 71 R CB 0.192 30.491 30.300 -0.001 0.000 0.985 71 R HN 0.409 nan 8.270 nan 0.000 0.489 72 V N -0.538 119.210 119.914 -0.276 0.000 3.090 72 V HA -0.022 4.098 4.120 0.001 0.000 0.237 72 V C 0.350 176.145 176.094 -0.498 0.000 1.209 72 V CA -0.047 62.060 62.300 -0.321 0.000 1.209 72 V CB 0.201 31.839 31.823 -0.308 0.000 0.971 72 V HN 0.150 nan 8.190 nan 0.000 0.477 73 D N 2.874 122.797 120.400 -0.795 0.000 2.554 73 D HA -0.043 4.597 4.640 0.001 0.000 0.251 73 D C -1.316 174.767 176.300 -0.363 0.000 1.213 73 D CA -1.063 52.445 54.000 -0.821 0.000 0.900 73 D CB 1.553 41.998 40.800 -0.592 0.000 1.135 73 D HN 0.199 nan 8.370 nan 0.000 0.522 74 P HA -0.136 nan 4.420 nan 0.000 0.223 74 P C 1.224 178.460 177.300 -0.108 0.000 1.151 74 P CA 1.056 64.036 63.100 -0.199 0.000 0.787 74 P CB -0.083 31.439 31.700 -0.296 0.000 0.788 75 T N -2.763 111.740 114.554 -0.085 0.000 2.867 75 T HA -0.060 4.290 4.350 0.001 0.000 0.268 75 T C 1.920 176.646 174.700 0.043 0.000 1.057 75 T CA 0.992 63.108 62.100 0.028 0.000 1.136 75 T CB -1.381 67.552 68.868 0.107 0.000 0.874 75 T HN -0.114 nan 8.240 nan 0.000 0.466 76 V N 2.733 122.618 119.914 -0.049 0.000 2.323 76 V HA -0.145 3.975 4.120 0.001 0.000 0.244 76 V C 3.237 179.270 176.094 -0.102 0.000 1.041 76 V CA 1.999 64.224 62.300 -0.124 0.000 1.025 76 V CB -0.980 30.663 31.823 -0.299 0.000 0.656 76 V HN 0.774 nan 8.190 nan 0.000 0.451 77 S N 0.021 115.663 115.700 -0.097 0.000 2.370 77 S HA -0.353 4.117 4.470 0.001 0.000 0.226 77 S C 1.941 176.547 174.600 0.010 0.000 1.033 77 S CA 2.042 60.216 58.200 -0.045 0.000 1.011 77 S CB -0.843 62.326 63.200 -0.051 0.000 0.852 77 S HN 0.772 nan 8.310 nan 0.000 0.457 78 H N 1.010 120.054 119.070 -0.042 0.000 2.319 78 H HA -0.089 4.468 4.556 0.001 0.000 0.297 78 H C 2.087 177.429 175.328 0.025 0.000 1.097 78 H CA 2.039 58.081 56.048 -0.010 0.000 1.285 78 H CB -0.968 28.785 29.762 -0.014 0.000 1.368 78 H HN 0.493 nan 8.280 nan 0.000 0.495 79 C N 0.262 119.586 119.300 0.040 0.000 2.413 79 C HA -0.172 4.288 4.460 0.001 0.000 0.277 79 C C 2.947 177.996 174.990 0.098 0.000 1.265 79 C CA 1.702 60.736 59.018 0.027 0.000 1.752 79 C CB -1.345 26.393 27.740 -0.004 0.000 1.998 79 C HN 0.902 nan 8.230 nan 0.000 0.489 80 T N -1.209 113.386 114.554 0.069 0.000 2.962 80 T HA -0.179 4.171 4.350 0.001 0.000 0.270 80 T C 1.339 176.051 174.700 0.019 0.000 1.088 80 T CA 1.534 63.697 62.100 0.106 0.000 1.127 80 T CB -0.326 68.595 68.868 0.087 0.000 0.883 80 T HN 0.715 nan 8.240 nan 0.000 0.493 81 Q N -0.056 119.701 119.800 -0.072 0.000 2.317 81 Q HA 0.436 4.776 4.340 0.001 0.000 0.220 81 Q C 0.541 176.433 176.000 -0.180 0.000 0.873 81 Q CA -0.152 55.577 55.803 -0.124 0.000 0.936 81 Q CB 0.940 29.606 28.738 -0.119 0.000 1.105 81 Q HN 0.435 nan 8.270 nan 0.000 0.520 82 S N -0.822 114.748 115.700 -0.217 0.000 2.570 82 S HA 0.322 4.793 4.470 0.001 0.000 0.270 82 S C -0.052 174.539 174.600 -0.016 0.000 1.149 82 S CA -0.662 57.422 58.200 -0.193 0.000 0.837 82 S CB 1.738 64.705 63.200 -0.388 0.000 1.124 82 S HN 0.054 nan 8.310 nan 0.000 0.465 83 V N 1.433 121.373 119.914 0.044 0.000 3.621 83 V HA 0.528 4.648 4.120 0.001 0.000 0.285 83 V C 0.163 176.323 176.094 0.110 0.000 1.346 83 V CA 0.128 62.515 62.300 0.145 0.000 1.104 83 V CB -0.787 31.128 31.823 0.153 0.000 0.913 83 V HN 0.570 nan 8.190 nan 0.000 0.432 84 L N 1.874 123.178 121.223 0.136 0.000 2.379 84 L HA 0.545 4.886 4.340 0.001 0.000 0.269 84 L C -2.180 174.740 176.870 0.082 0.000 1.084 84 L CA -2.073 52.853 54.840 0.144 0.000 0.802 84 L CB 1.210 43.427 42.059 0.264 0.000 1.175 84 L HN 0.007 nan 8.230 nan 0.000 0.448 85 P HA 0.140 nan 4.420 nan 0.000 0.272 85 P C -0.891 176.208 177.300 -0.335 0.000 1.223 85 P CA -0.008 62.867 63.100 -0.375 0.000 0.784 85 P CB 1.263 32.546 31.700 -0.694 0.000 0.923 86 I N 2.139 122.419 120.570 -0.484 0.000 2.389 86 I HA 0.374 4.544 4.170 0.001 0.000 0.288 86 I C -0.891 175.046 176.117 -0.301 0.000 0.999 86 I CA -1.185 59.842 61.300 -0.455 0.000 1.129 86 I CB 0.539 38.103 38.000 -0.727 0.000 1.288 86 I HN 0.046 nan 8.210 nan 0.000 0.444 87 F N 6.277 126.218 119.950 -0.014 0.000 2.384 87 F HA 0.273 4.801 4.527 0.001 0.000 0.338 87 F C -0.340 175.611 175.800 0.253 0.000 1.103 87 F CA -0.160 57.871 58.000 0.052 0.000 1.157 87 F CB 0.640 39.666 39.000 0.043 0.000 1.167 87 F HN 0.399 nan 8.300 nan 0.000 0.529 88 W N 3.915 125.373 121.300 0.263 0.000 2.510 88 W HA 0.277 4.937 4.660 0.000 0.000 0.388 88 W C -0.034 176.671 176.519 0.310 0.000 1.092 88 W CA -0.736 56.769 57.345 0.267 0.000 1.562 88 W CB -0.846 28.803 29.460 0.314 0.000 1.603 88 W HN 0.381 nan 8.180 nan 0.000 0.396 89 E N 2.706 123.158 120.200 0.421 0.000 2.277 89 E HA 0.232 4.583 4.350 0.001 0.000 0.266 89 E C -1.630 175.110 176.600 0.233 0.000 0.901 89 E CA -1.910 54.670 56.400 0.300 0.000 0.782 89 E CB 2.181 32.003 29.700 0.202 0.000 1.228 89 E HN -0.114 nan 8.360 nan 0.000 0.424 90 P HA -0.238 nan 4.420 nan 0.000 0.217 90 P C 1.425 178.773 177.300 0.080 0.000 1.151 90 P CA 1.796 64.912 63.100 0.026 0.000 0.849 90 P CB 0.122 31.803 31.700 -0.031 0.000 0.787 91 S N -0.071 115.664 115.700 0.058 0.000 2.419 91 S HA -0.176 4.294 4.470 0.001 0.000 0.235 91 S C 1.908 176.490 174.600 -0.028 0.000 1.019 91 S CA 1.286 59.505 58.200 0.030 0.000 0.982 91 S CB -1.676 61.543 63.200 0.032 0.000 0.789 91 S HN 0.372 nan 8.310 nan 0.000 0.490 92 I N -2.363 118.138 120.570 -0.115 0.000 2.928 92 I HA 0.186 4.356 4.170 0.001 0.000 0.266 92 I C -0.186 175.682 176.117 -0.414 0.000 1.234 92 I CA 0.062 61.193 61.300 -0.281 0.000 1.483 92 I CB -0.440 37.334 38.000 -0.376 0.000 1.097 92 I HN 0.100 nan 8.210 nan 0.000 0.455 93 Y N 2.256 122.494 120.300 -0.103 0.000 2.518 93 Y HA 0.379 4.929 4.550 0.001 0.000 0.344 93 Y C 1.086 176.736 175.900 -0.415 0.000 0.982 93 Y CA -0.401 57.565 58.100 -0.224 0.000 1.234 93 Y CB 1.017 39.352 38.460 -0.209 0.000 1.114 93 Y HN 0.114 nan 8.280 nan 0.000 0.515 94 Q N 0.742 120.400 119.800 -0.238 0.000 2.471 94 Q HA 0.049 4.389 4.340 0.001 0.000 0.241 94 Q C 0.906 176.805 176.000 -0.169 0.000 0.886 94 Q CA 0.396 56.096 55.803 -0.172 0.000 0.953 94 Q CB 0.596 29.294 28.738 -0.067 0.000 1.108 94 Q HN 0.717 nan 8.270 nan 0.000 0.575 95 T N -1.662 112.796 114.554 -0.160 0.000 2.816 95 T HA 0.243 4.593 4.350 0.001 0.000 0.282 95 T C 0.883 175.574 174.700 -0.016 0.000 0.993 95 T CA -0.580 61.487 62.100 -0.054 0.000 0.994 95 T CB 1.343 70.191 68.868 -0.035 0.000 1.025 95 T HN 0.038 nan 8.240 nan 0.000 0.529 96 R N 0.431 120.988 120.500 0.095 0.000 2.073 96 R HA -0.050 4.290 4.340 0.001 0.000 0.234 96 R C 2.652 179.025 176.300 0.122 0.000 1.134 96 R CA 1.575 57.773 56.100 0.163 0.000 0.952 96 R CB -0.289 30.079 30.300 0.113 0.000 0.850 96 R HN 0.664 nan 8.270 nan 0.000 0.433 97 K N 0.691 121.131 120.400 0.066 0.000 2.063 97 K HA -0.211 4.109 4.320 0.001 0.000 0.208 97 K C 2.233 178.863 176.600 0.050 0.000 1.048 97 K CA 1.539 57.860 56.287 0.056 0.000 0.928 97 K CB -0.062 32.453 32.500 0.026 0.000 0.713 97 K HN 0.285 nan 8.250 nan 0.000 0.442 98 Q N -0.461 119.344 119.800 0.008 0.000 2.119 98 Q HA -0.154 4.186 4.340 0.001 0.000 0.201 98 Q C 2.060 178.130 176.000 0.116 0.000 0.972 98 Q CA 1.107 56.949 55.803 0.065 0.000 0.847 98 Q CB -0.043 28.693 28.738 -0.002 0.000 0.903 98 Q HN 0.438 nan 8.270 nan 0.000 0.433 99 H N 0.419 119.571 119.070 0.137 0.000 2.319 99 H HA -0.141 4.415 4.556 0.001 0.000 0.299 99 H C 1.938 177.315 175.328 0.082 0.000 1.092 99 H CA 1.562 57.661 56.048 0.086 0.000 1.302 99 H CB -0.116 29.677 29.762 0.051 0.000 1.373 99 H HN 0.393 nan 8.280 nan 0.000 0.497 100 E N 0.213 120.524 120.200 0.185 0.000 2.058 100 E HA -0.199 4.151 4.350 0.001 0.000 0.194 100 E C 2.138 178.754 176.600 0.027 0.000 0.997 100 E CA 1.015 57.478 56.400 0.106 0.000 0.801 100 E CB -0.244 29.525 29.700 0.114 0.000 0.746 100 E HN 0.270 nan 8.360 nan 0.000 0.450 101 F N 0.728 120.576 119.950 -0.170 0.000 2.091 101 F HA -0.269 4.258 4.527 0.001 0.000 0.299 101 F C 1.977 177.617 175.800 -0.267 0.000 1.103 101 F CA 1.988 59.774 58.000 -0.357 0.000 1.228 101 F CB -0.699 38.044 39.000 -0.427 0.000 0.984 101 F HN 0.175 nan 8.300 nan 0.000 0.477 102 F N 1.612 121.274 119.950 -0.480 0.000 2.091 102 F HA -0.217 4.311 4.527 0.001 0.000 0.299 102 F C 2.320 177.755 175.800 -0.608 0.000 1.103 102 F CA 2.193 59.688 58.000 -0.842 0.000 1.228 102 F CB -0.653 37.732 39.000 -1.024 0.000 0.984 102 F HN -0.010 nan 8.300 nan 0.000 0.477 103 E N 0.580 120.510 120.200 -0.451 0.000 2.110 103 E HA -0.201 4.149 4.350 0.001 0.000 0.193 103 E C 2.120 178.425 176.600 -0.492 0.000 0.988 103 E CA 1.584 57.714 56.400 -0.451 0.000 0.804 103 E CB -0.452 29.174 29.700 -0.123 0.000 0.745 103 E HN 0.669 nan 8.360 nan 0.000 0.458 104 E N 0.711 120.660 120.200 -0.420 0.000 2.072 104 E HA -0.066 4.284 4.350 0.001 0.000 0.190 104 E C 2.095 178.197 176.600 -0.829 0.000 0.982 104 E CA 0.808 57.004 56.400 -0.341 0.000 0.803 104 E CB -0.071 29.674 29.700 0.075 0.000 0.755 104 E HN 0.175 nan 8.360 nan 0.000 0.453 105 A N 1.218 123.310 122.820 -1.213 0.000 1.902 105 A HA -0.189 4.132 4.320 0.001 0.000 0.217 105 A C 2.365 179.254 177.584 -1.158 0.000 1.181 105 A CA 1.670 52.748 52.037 -1.598 0.000 0.623 105 A CB -0.518 17.669 19.000 -1.355 0.000 0.818 105 A HN 0.113 nan 8.150 nan 0.000 0.443 106 S N 0.033 115.107 115.700 -1.044 0.000 2.359 106 S HA -0.125 4.345 4.470 0.001 0.000 0.224 106 S C 2.297 176.544 174.600 -0.588 0.000 1.035 106 S CA 1.323 59.026 58.200 -0.828 0.000 1.018 106 S CB -0.565 62.046 63.200 -0.981 0.000 0.876 106 S HN 0.839 nan 8.310 nan 0.000 0.448 107 A N 1.243 123.739 122.820 -0.541 0.000 1.978 107 A HA 0.076 4.397 4.320 0.001 0.000 0.220 107 A C 2.097 179.464 177.584 -0.361 0.000 1.170 107 A CA 1.632 53.449 52.037 -0.367 0.000 0.636 107 A CB -0.757 18.077 19.000 -0.276 0.000 0.810 107 A HN 0.540 nan 8.150 nan 0.000 0.448 108 A N -1.878 120.616 122.820 -0.542 0.000 2.259 108 A HA 0.425 4.745 4.320 0.001 0.000 0.208 108 A C 1.693 179.016 177.584 -0.435 0.000 1.201 108 A CA 1.105 52.836 52.037 -0.509 0.000 0.824 108 A CB -1.001 17.473 19.000 -0.877 0.000 0.838 108 A HN 1.892 nan 8.150 nan 0.000 0.485 109 G N -1.234 107.333 108.800 -0.389 0.000 2.157 109 G HA2 -0.203 3.757 3.960 0.001 0.000 0.248 109 G HA3 -0.203 3.757 3.960 0.001 0.000 0.248 109 G C 0.178 174.930 174.900 -0.246 0.000 0.979 109 G CA 0.231 45.172 45.100 -0.265 0.000 0.650 109 G HN 0.524 nan 8.290 nan 0.000 0.529 110 L N 1.314 122.305 121.223 -0.387 0.000 2.657 110 L HA 0.453 4.793 4.340 0.001 0.000 0.239 110 L C 1.683 178.476 176.870 -0.130 0.000 1.215 110 L CA -0.229 54.481 54.840 -0.218 0.000 1.161 110 L CB 0.833 42.574 42.059 -0.531 0.000 1.436 110 L HN 0.145 nan 8.230 nan 0.000 0.414 111 V N 0.743 120.607 119.914 -0.083 0.000 2.521 111 V HA 0.097 4.218 4.120 0.001 0.000 0.239 111 V C 0.352 176.460 176.094 0.024 0.000 1.053 111 V CA 0.628 62.805 62.300 -0.204 0.000 1.073 111 V CB 0.220 31.696 31.823 -0.578 0.000 0.746 111 V HN 0.379 nan 8.190 nan 0.000 0.476 112 Y N 0.368 120.875 120.300 0.346 0.000 2.360 112 Y HA 0.774 5.324 4.550 0.001 0.000 0.337 112 Y C 0.583 176.561 175.900 0.130 0.000 1.039 112 Y CA -0.010 58.264 58.100 0.289 0.000 1.109 112 Y CB 1.772 40.337 38.460 0.175 0.000 1.201 112 Y HN 0.418 nan 8.280 nan 0.000 0.458 113 G N 1.870 110.654 108.800 -0.027 0.000 2.323 113 G HA2 0.457 4.418 3.960 0.001 0.000 0.291 113 G HA3 0.457 4.418 3.960 0.001 0.000 0.291 113 G C -2.137 172.051 174.900 -1.187 0.000 1.278 113 G CA -0.733 43.848 45.100 -0.865 0.000 0.860 113 G HN 0.830 nan 8.290 nan 0.000 0.504 114 L N -3.032 117.382 121.223 -1.348 0.000 2.600 114 L HA 0.998 5.338 4.340 0.001 0.000 0.257 114 L C -0.605 175.971 176.870 -0.490 0.000 1.048 114 L CA -0.902 53.378 54.840 -0.933 0.000 0.869 114 L CB 1.723 43.285 42.059 -0.828 0.000 1.482 114 L HN 0.704 nan 8.230 nan 0.000 0.408 118 L N 2.273 123.266 121.223 -0.382 0.000 2.333 118 L HA 0.580 4.920 4.340 0.001 0.000 0.280 118 L C -0.650 175.882 176.870 -0.563 0.000 1.004 118 L CA -0.676 53.978 54.840 -0.310 0.000 0.820 118 L CB 1.511 43.444 42.059 -0.210 0.000 1.247 118 L HN 0.433 nan 8.230 nan 0.000 0.416 119 H N 2.634 121.714 119.070 0.017 0.000 2.991 119 H HA 0.307 4.863 4.556 0.001 0.000 0.304 119 H C 0.082 175.433 175.328 0.039 0.000 1.040 119 H CA -0.463 55.599 56.048 0.023 0.000 1.410 119 H CB 1.970 31.739 29.762 0.010 0.000 1.529 119 H HN 0.792 nan 8.280 nan 0.000 0.509 120 G N 0.656 109.532 108.800 0.127 0.000 2.562 120 G HA2 0.329 4.289 3.960 0.001 0.000 0.275 120 G HA3 0.329 4.289 3.960 0.001 0.000 0.275 120 G C 0.929 175.886 174.900 0.095 0.000 1.196 120 G CA 0.051 45.218 45.100 0.112 0.000 0.908 120 G HN 0.628 nan 8.290 nan 0.000 0.524 121 A N 0.130 122.998 122.820 0.080 0.000 2.070 121 A HA -0.001 4.320 4.320 0.001 0.000 0.220 121 A C 1.996 179.609 177.584 0.048 0.000 1.159 121 A CA 0.807 52.879 52.037 0.059 0.000 0.656 121 A CB -0.097 18.935 19.000 0.053 0.000 0.800 121 A HN 0.566 nan 8.150 nan 0.000 0.453 122 R N -1.351 119.182 120.500 0.054 0.000 2.609 122 R HA 0.302 4.642 4.340 0.001 0.000 0.326 122 R C 0.948 177.257 176.300 0.015 0.000 1.090 122 R CA 0.392 56.510 56.100 0.030 0.000 1.072 122 R CB -0.013 30.306 30.300 0.032 0.000 1.330 122 R HN 0.572 nan 8.270 nan 0.000 0.572 123 G N 1.522 110.342 108.800 0.033 0.000 2.162 123 G HA2 -0.313 3.648 3.960 0.001 0.000 0.260 123 G HA3 -0.313 3.648 3.960 0.001 0.000 0.260 123 G C -0.216 174.708 174.900 0.040 0.000 0.976 123 G CA -0.032 45.087 45.100 0.030 0.000 0.655 123 G HN 0.382 nan 8.290 nan 0.000 0.533 124 E N -0.551 119.686 120.200 0.061 0.000 2.452 124 E HA 0.452 4.802 4.350 0.001 0.000 0.261 124 E C 0.276 176.921 176.600 0.075 0.000 0.987 124 E CA -0.145 56.306 56.400 0.085 0.000 0.926 124 E CB 1.025 30.835 29.700 0.182 0.000 0.934 124 E HN 0.435 nan 8.360 nan 0.000 0.452 125 L N 2.538 123.792 121.223 0.052 0.000 2.313 125 L HA 0.750 5.091 4.340 0.001 0.000 0.283 125 L C -0.009 176.827 176.870 -0.056 0.000 1.013 125 L CA 0.139 54.978 54.840 -0.002 0.000 0.816 125 L CB 1.258 43.360 42.059 0.072 0.000 1.236 125 L HN 0.507 nan 8.230 nan 0.000 0.419 126 G N 2.986 111.665 108.800 -0.202 0.000 2.721 126 G HA2 0.858 4.818 3.960 0.001 0.000 0.296 126 G HA3 0.858 4.818 3.960 0.001 0.000 0.296 126 G C -2.096 172.644 174.900 -0.266 0.000 1.383 126 G CA -0.277 44.679 45.100 -0.239 0.000 0.788 126 G HN 0.970 nan 8.290 nan 0.000 0.500 127 A N -0.697 121.945 122.820 -0.296 0.000 2.459 127 A HA 0.676 4.997 4.320 0.001 0.000 0.296 127 A C -1.783 175.664 177.584 -0.227 0.000 1.039 127 A CA -0.501 51.414 52.037 -0.203 0.000 0.698 127 A CB 1.896 20.833 19.000 -0.105 0.000 1.261 127 A HN 1.468 nan 8.150 nan 0.000 0.405 128 L N 2.195 123.347 121.223 -0.119 0.000 2.295 128 L HA 0.674 5.015 4.340 0.001 0.000 0.281 128 L C -0.382 176.467 176.870 -0.036 0.000 1.018 128 L CA 0.274 55.105 54.840 -0.016 0.000 0.841 128 L CB 1.294 43.399 42.059 0.076 0.000 1.218 128 L HN 0.527 nan 8.230 nan 0.000 0.424 129 S N 5.381 121.097 115.700 0.026 0.000 2.475 129 S HA 0.852 5.322 4.470 0.001 0.000 0.298 129 S C -0.894 173.744 174.600 0.062 0.000 1.119 129 S CA -0.414 57.871 58.200 0.141 0.000 1.085 129 S CB 1.275 64.748 63.200 0.455 0.000 1.028 129 S HN 0.440 nan 8.310 nan 0.000 0.489 130 L N 2.452 123.591 121.223 -0.141 0.000 2.438 130 L HA 0.539 4.879 4.340 0.001 0.000 0.270 130 L C -0.015 176.725 176.870 -0.217 0.000 0.972 130 L CA -0.407 54.284 54.840 -0.248 0.000 0.831 130 L CB 2.033 43.531 42.059 -0.934 0.000 1.273 130 L HN 0.672 nan 8.230 nan 0.000 0.405 131 S N 1.921 117.696 115.700 0.125 0.000 2.565 131 S HA 0.848 5.319 4.470 0.001 0.000 0.290 131 S C -0.679 174.130 174.600 0.350 0.000 1.150 131 S CA -0.704 57.584 58.200 0.146 0.000 1.058 131 S CB 2.090 65.470 63.200 0.299 0.000 1.032 131 S HN 0.478 nan 8.310 nan 0.000 0.510 132 V N 2.291 122.384 119.914 0.299 0.000 2.555 132 V HA 0.496 4.616 4.120 0.001 0.000 0.302 132 V C -0.690 175.501 176.094 0.162 0.000 1.038 132 V CA -0.743 61.665 62.300 0.181 0.000 0.887 132 V CB 1.700 33.598 31.823 0.126 0.000 0.991 132 V HN 1.075 nan 8.190 nan 0.000 0.434 133 E N 4.932 125.157 120.200 0.042 0.000 2.194 133 E HA 0.644 4.994 4.350 0.001 0.000 0.284 133 E C -0.324 176.283 176.600 0.013 0.000 1.035 133 E CA -0.119 56.319 56.400 0.063 0.000 0.836 133 E CB 1.585 31.287 29.700 0.004 0.000 1.070 133 E HN 0.873 nan 8.360 nan 0.000 0.401 134 A N 2.955 125.846 122.820 0.117 0.000 2.515 134 A HA 0.290 4.610 4.320 0.001 0.000 0.296 134 A C 0.519 178.137 177.584 0.058 0.000 1.094 134 A CA -0.684 51.338 52.037 -0.026 0.000 0.718 134 A CB 1.235 20.076 19.000 -0.265 0.000 1.307 134 A HN 0.596 nan 8.150 nan 0.000 0.408 135 E N 0.205 120.398 120.200 -0.013 0.000 2.208 135 E HA -0.087 4.264 4.350 0.001 0.000 0.193 135 E C -0.134 176.494 176.600 0.048 0.000 0.988 135 E CA 1.535 57.950 56.400 0.024 0.000 0.828 135 E CB -0.050 29.646 29.700 -0.008 0.000 0.763 135 E HN 0.736 nan 8.360 nan 0.000 0.478 136 N N -1.891 116.772 118.700 -0.063 0.000 3.020 136 N HA 0.117 4.857 4.740 0.001 0.000 0.248 136 N C 0.076 175.348 175.510 -0.398 0.000 1.480 136 N CA -0.693 52.319 53.050 -0.064 0.000 0.874 136 N CB 0.905 39.384 38.487 -0.012 0.000 1.433 136 N HN -0.282 nan 8.380 nan 0.000 0.530 137 R N -0.421 119.950 120.500 -0.216 0.000 2.081 137 R HA 0.029 4.369 4.340 0.001 0.000 0.235 137 R C 1.697 177.879 176.300 -0.196 0.000 1.131 137 R CA 1.920 57.867 56.100 -0.254 0.000 0.960 137 R CB -0.647 29.725 30.300 0.120 0.000 0.856 137 R HN 0.699 nan 8.270 nan 0.000 0.436 138 A N 0.766 123.520 122.820 -0.109 0.000 1.883 138 A HA -0.251 4.069 4.320 0.001 0.000 0.217 138 A C 2.028 179.555 177.584 -0.095 0.000 1.186 138 A CA 1.785 53.775 52.037 -0.078 0.000 0.624 138 A CB -0.673 18.300 19.000 -0.046 0.000 0.822 138 A HN 0.592 nan 8.150 nan 0.000 0.444 139 E N -0.143 119.983 120.200 -0.123 0.000 2.038 139 E HA -0.169 4.182 4.350 0.001 0.000 0.195 139 E C 2.169 178.706 176.600 -0.105 0.000 1.000 139 E CA 1.290 57.626 56.400 -0.107 0.000 0.803 139 E CB -0.326 29.301 29.700 -0.121 0.000 0.750 139 E HN 0.521 nan 8.360 nan 0.000 0.448 140 A N 1.306 123.984 122.820 -0.237 0.000 1.892 140 A HA -0.280 4.040 4.320 0.001 0.000 0.218 140 A C 1.977 179.567 177.584 0.010 0.000 1.188 140 A CA 2.025 53.965 52.037 -0.161 0.000 0.631 140 A CB -0.858 17.874 19.000 -0.447 0.000 0.822 140 A HN 0.320 nan 8.150 nan 0.000 0.447 141 N N -0.343 118.329 118.700 -0.047 0.000 2.084 141 N HA -0.135 4.605 4.740 0.001 0.000 0.190 141 N C 1.834 177.327 175.510 -0.030 0.000 1.030 141 N CA 1.464 54.491 53.050 -0.039 0.000 0.849 141 N CB -0.494 37.946 38.487 -0.079 0.000 1.012 141 N HN 0.529 nan 8.380 nan 0.000 0.423 142 R N -0.334 120.155 120.500 -0.019 0.000 2.096 142 R HA -0.100 4.241 4.340 0.001 0.000 0.240 142 R C 1.080 177.388 176.300 0.013 0.000 1.139 142 R CA 0.602 56.698 56.100 -0.007 0.000 0.952 142 R CB -0.532 29.770 30.300 0.002 0.000 0.854 142 R HN 0.223 nan 8.270 nan 0.000 0.436 146 S N 0.376 115.991 115.700 -0.141 0.000 2.419 146 S HA -0.108 4.362 4.470 0.001 0.000 0.233 146 S C 1.720 176.242 174.600 -0.131 0.000 1.016 146 S CA 1.257 59.386 58.200 -0.118 0.000 0.974 146 S CB 0.063 63.202 63.200 -0.101 0.000 0.786 146 S HN 0.414 nan 8.310 nan 0.000 0.492 147 V N -2.174 117.598 119.914 -0.236 0.000 3.528 147 V HA 0.457 4.577 4.120 0.001 0.000 0.294 147 V C 1.656 177.764 176.094 0.022 0.000 1.404 147 V CA -0.039 62.182 62.300 -0.131 0.000 1.065 147 V CB -0.210 31.460 31.823 -0.255 0.000 0.904 147 V HN 0.298 nan 8.190 nan 0.000 0.435 148 L N 1.787 123.044 121.223 0.057 0.000 2.012 148 L HA 0.090 4.430 4.340 0.001 0.000 0.210 148 L C -0.047 176.981 176.870 0.263 0.000 1.073 148 L CA 2.614 57.572 54.840 0.197 0.000 0.748 148 L CB -1.486 40.732 42.059 0.265 0.000 0.891 148 L HN 0.279 nan 8.230 nan 0.000 0.431 149 P HA -0.119 nan 4.420 nan 0.000 0.215 149 P C 1.588 178.996 177.300 0.180 0.000 1.153 149 P CA 1.859 65.053 63.100 0.155 0.000 0.853 149 P CB -0.172 31.565 31.700 0.061 0.000 0.788 150 T N -0.011 114.629 114.554 0.144 0.000 2.777 150 T HA -0.103 4.248 4.350 0.001 0.000 0.266 150 T C 1.714 176.522 174.700 0.180 0.000 1.040 150 T CA 0.768 62.956 62.100 0.146 0.000 1.141 150 T CB -0.889 68.046 68.868 0.112 0.000 0.868 150 T HN 0.051 nan 8.240 nan 0.000 0.444 151 L N -0.474 120.856 121.223 0.180 0.000 2.083 151 L HA -0.007 4.333 4.340 0.001 0.000 0.209 151 L C 1.525 178.482 176.870 0.144 0.000 1.083 151 L CA 1.051 55.969 54.840 0.131 0.000 0.752 151 L CB -0.206 41.899 42.059 0.076 0.000 0.899 151 L HN 0.418 nan 8.230 nan 0.000 0.433 155 K N -0.064 120.404 120.400 0.114 0.000 2.103 155 K HA -0.058 4.263 4.320 0.001 0.000 0.207 155 K C 1.303 177.978 176.600 0.125 0.000 1.048 155 K CA 2.285 58.627 56.287 0.092 0.000 0.930 155 K CB -0.711 31.767 32.500 -0.037 0.000 0.716 155 K HN 0.388 nan 8.250 nan 0.000 0.444 156 D N -0.052 120.383 120.400 0.057 0.000 2.149 156 D HA -0.073 4.567 4.640 0.001 0.000 0.201 156 D C 1.864 178.141 176.300 -0.039 0.000 0.972 156 D CA 1.031 55.023 54.000 -0.015 0.000 0.835 156 D CB -0.292 40.440 40.800 -0.114 0.000 0.966 156 D HN 0.302 nan 8.370 nan 0.000 0.476 157 Y N 1.595 121.908 120.300 0.023 0.000 2.128 157 Y HA -0.222 4.329 4.550 0.001 0.000 0.284 157 Y C 2.605 178.641 175.900 0.228 0.000 1.154 157 Y CA 1.185 59.295 58.100 0.016 0.000 1.149 157 Y CB -0.287 38.182 38.460 0.016 0.000 0.976 157 Y HN -0.071 nan 8.280 nan 0.000 0.505 158 A N -0.054 122.968 122.820 0.337 0.000 1.877 158 A HA -0.213 4.107 4.320 0.001 0.000 0.216 158 A C 2.144 179.989 177.584 0.435 0.000 1.186 158 A CA 1.774 53.978 52.037 0.278 0.000 0.620 158 A CB -1.075 18.041 19.000 0.192 0.000 0.822 158 A HN 0.451 nan 8.150 nan 0.000 0.443 159 L N -0.430 121.079 121.223 0.477 0.000 1.989 159 L HA -0.196 4.145 4.340 0.001 0.000 0.211 159 L C 2.452 179.531 176.870 0.348 0.000 1.071 159 L CA 2.889 58.013 54.840 0.473 0.000 0.749 159 L CB -0.983 41.239 42.059 0.271 0.000 0.890 159 L HN 0.465 nan 8.230 nan 0.000 0.431 160 Q N -0.780 119.193 119.800 0.289 0.000 2.050 160 Q HA -0.196 4.144 4.340 0.001 0.000 0.202 160 Q C 2.526 178.745 176.000 0.365 0.000 0.980 160 Q CA 2.307 58.278 55.803 0.280 0.000 0.840 160 Q CB -0.566 28.304 28.738 0.220 0.000 0.898 160 Q HN 0.615 nan 8.270 nan 0.000 0.424 161 S N -1.198 114.809 115.700 0.512 0.000 2.371 161 S HA -0.020 4.450 4.470 0.001 0.000 0.224 161 S C 1.886 176.611 174.600 0.208 0.000 1.029 161 S CA 1.114 59.563 58.200 0.415 0.000 0.978 161 S CB -0.793 62.705 63.200 0.495 0.000 0.833 161 S HN 0.629 nan 8.310 nan 0.000 0.466 162 G N 0.986 109.917 108.800 0.218 0.000 2.440 162 G HA2 -0.120 3.841 3.960 0.001 0.000 0.218 162 G HA3 -0.120 3.841 3.960 0.001 0.000 0.218 162 G C 1.659 176.361 174.900 -0.331 0.000 1.154 162 G CA 1.021 45.920 45.100 -0.335 0.000 0.767 162 G HN 0.680 nan 8.290 nan 0.000 0.552 163 A N 0.765 123.561 122.820 -0.041 0.000 1.933 163 A HA 0.142 4.463 4.320 0.001 0.000 0.218 163 A C 2.674 180.153 177.584 -0.174 0.000 1.175 163 A CA 2.073 54.064 52.037 -0.076 0.000 0.628 163 A CB -0.926 18.145 19.000 0.118 0.000 0.814 163 A HN 0.559 nan 8.150 nan 0.000 0.444 164 G N -0.825 107.898 108.800 -0.128 0.000 2.484 164 G HA2 0.020 3.980 3.960 0.001 0.000 0.218 164 G HA3 0.020 3.980 3.960 0.001 0.000 0.218 164 G C 1.403 176.140 174.900 -0.272 0.000 1.130 164 G CA 1.094 46.116 45.100 -0.130 0.000 0.784 164 G HN 0.491 nan 8.290 nan 0.000 0.543 165 L N 0.715 121.647 121.223 -0.485 0.000 2.168 165 L HA 0.457 4.798 4.340 0.001 0.000 0.203 165 L C 2.912 179.246 176.870 -0.893 0.000 1.078 165 L CA 1.767 56.224 54.840 -0.639 0.000 0.780 165 L CB -0.544 40.963 42.059 -0.920 0.000 0.939 165 L HN 0.137 nan 8.230 nan 0.000 0.451 166 A N -1.010 120.996 122.820 -1.357 0.000 1.877 166 A HA -0.092 4.228 4.320 0.001 0.000 0.216 166 A C 1.754 178.612 177.584 -1.209 0.000 1.186 166 A CA 2.251 53.133 52.037 -1.925 0.000 0.620 166 A CB -0.608 16.927 19.000 -2.441 0.000 0.822 166 A HN 0.511 nan 8.150 nan 0.000 0.443 167 F N -2.051 117.714 119.950 -0.309 0.000 2.102 167 F HA 0.290 4.817 4.527 0.001 0.000 0.245 167 F C 1.080 176.807 175.800 -0.123 0.000 1.049 167 F CA -0.676 57.222 58.000 -0.170 0.000 1.227 167 F CB -0.386 38.540 39.000 -0.124 0.000 1.527 167 F HN -0.093 nan 8.300 nan 0.000 0.624 168 E N 0.000 120.249 120.200 0.082 0.000 2.725 168 E HA 0.000 4.350 4.350 0.001 0.000 0.291 168 E CA 0.000 56.415 56.400 0.025 0.000 0.976 168 E CB 0.000 29.717 29.700 0.029 0.000 0.812 168 E HN 0.000 nan 8.360 nan 0.000 0.440