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 2gd9_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXTNNLKQRR IILDLAVTLD GFIEGKNGEV DWCIXDPDXG FTDFLNQIDT DATA SEQUENCE ILYGRKSFDL WGQYXXXXXX XXXXKELWKL VHSKKKYVFS RTQNEIDNQA DATA SEQUENCE IFINDNILEE VNKLKKNPGK DIWLYGGASL ITTFINLGLV DEFRLSIHPV DATA SEQUENCE VLGEGKPLFI DVKQRINLKX VNTRTFSSGV VQIVYHW 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.899 174.900 -0.002 0.000 0.946 0 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 3 N N 0.141 118.840 118.700 -0.002 0.000 2.935 3 N HA 0.457 5.198 4.740 0.000 0.000 0.248 3 N C -2.423 173.086 175.510 -0.003 0.000 1.276 3 N CA -0.283 52.766 53.050 -0.002 0.000 0.906 3 N CB 2.282 40.768 38.487 -0.002 0.000 1.564 3 N HN 0.209 nan 8.380 nan 0.000 0.500 4 N N 0.946 119.644 118.700 -0.003 0.000 2.336 4 N HA 0.634 5.374 4.740 0.000 0.000 0.290 4 N C -1.556 173.952 175.510 -0.004 0.000 1.058 4 N CA -0.359 52.689 53.050 -0.004 0.000 0.865 4 N CB 1.639 40.123 38.487 -0.004 0.000 1.581 4 N HN 0.466 nan 8.380 nan 0.000 0.480 5 L N 1.806 123.026 121.223 -0.005 0.000 2.342 5 L HA 0.711 5.052 4.340 0.000 0.000 0.276 5 L C 0.024 176.890 176.870 -0.007 0.000 0.997 5 L CA -0.949 53.888 54.840 -0.005 0.000 0.838 5 L CB 1.033 43.089 42.059 -0.005 0.000 1.224 5 L HN 0.683 nan 8.230 nan 0.000 0.416 6 K N 2.729 123.124 120.400 -0.007 0.000 2.264 6 K HA 0.516 4.836 4.320 0.000 0.000 0.277 6 K C 0.129 176.724 176.600 -0.009 0.000 1.067 6 K CA -0.535 55.747 56.287 -0.009 0.000 0.900 6 K CB 0.934 33.428 32.500 -0.009 0.000 1.124 6 K HN 0.867 nan 8.250 nan 0.000 0.469 7 Q N 3.499 123.293 119.800 -0.011 0.000 2.311 7 Q HA 0.024 4.364 4.340 0.000 0.000 0.272 7 Q C -0.773 175.223 176.000 -0.007 0.000 1.012 7 Q CA 0.409 56.207 55.803 -0.008 0.000 0.891 7 Q CB 0.646 29.377 28.738 -0.012 0.000 1.201 7 Q HN 0.454 nan 8.270 nan 0.000 0.391 8 R N 3.321 123.822 120.500 0.001 0.000 2.490 8 R HA 0.371 4.711 4.340 0.000 0.000 0.280 8 R C -0.303 176.008 176.300 0.018 0.000 1.077 8 R CA -0.102 56.002 56.100 0.007 0.000 1.065 8 R CB 0.824 31.130 30.300 0.010 0.000 1.003 8 R HN 0.553 nan 8.270 nan 0.000 0.470 9 R N 2.331 122.846 120.500 0.023 0.000 2.670 9 R HA 0.420 4.760 4.340 0.000 0.000 0.289 9 R C -0.442 175.897 176.300 0.065 0.000 0.965 9 R CA -0.785 55.337 56.100 0.037 0.000 0.899 9 R CB 1.817 32.125 30.300 0.012 0.000 1.173 9 R HN 0.450 nan 8.270 nan 0.000 0.456 10 I N 4.400 125.019 120.570 0.081 0.000 2.342 10 I HA 0.317 4.487 4.170 0.000 0.000 0.291 10 I C -0.086 176.075 176.117 0.073 0.000 1.010 10 I CA -0.290 61.068 61.300 0.096 0.000 1.308 10 I CB 0.826 38.901 38.000 0.125 0.000 1.400 10 I HN 0.373 nan 8.210 nan 0.000 0.488 11 I N 7.048 127.696 120.570 0.129 0.000 2.436 11 I HA 0.360 4.530 4.170 0.000 0.000 0.289 11 I C -0.451 175.769 176.117 0.172 0.000 1.010 11 I CA -0.598 60.782 61.300 0.134 0.000 1.098 11 I CB 1.964 40.123 38.000 0.265 0.000 1.266 11 I HN 0.342 nan 8.210 nan 0.000 0.434 12 L N 5.436 126.649 121.223 -0.017 0.000 2.276 12 L HA 0.393 4.734 4.340 0.000 0.000 0.286 12 L C -0.473 176.408 176.870 0.020 0.000 1.061 12 L CA -0.035 54.817 54.840 0.020 0.000 0.807 12 L CB 0.816 42.788 42.059 -0.144 0.000 1.177 12 L HN 0.563 nan 8.230 nan 0.000 0.429 13 D N 5.114 125.585 120.400 0.118 0.000 2.421 13 D HA 0.524 5.164 4.640 0.000 0.000 0.254 13 D C -1.437 174.918 176.300 0.091 0.000 1.238 13 D CA -0.301 53.637 54.000 -0.103 0.000 0.919 13 D CB 1.211 41.548 40.800 -0.771 0.000 1.152 13 D HN 0.241 nan 8.370 nan 0.000 0.552 14 L N 0.251 121.496 121.223 0.037 0.000 2.540 14 L HA 0.905 5.245 4.340 0.000 0.000 0.256 14 L C -0.703 176.196 176.870 0.048 0.000 1.001 14 L CA -1.477 53.377 54.840 0.023 0.000 0.843 14 L CB 0.788 42.843 42.059 -0.006 0.000 1.436 14 L HN 0.157 nan 8.230 nan 0.000 0.410 15 A N 0.761 123.591 122.820 0.017 0.000 2.401 15 A HA 0.748 5.068 4.320 0.000 0.000 0.259 15 A C -0.304 177.424 177.584 0.240 0.000 1.103 15 A CA -0.201 51.894 52.037 0.097 0.000 0.789 15 A CB 0.924 19.781 19.000 -0.237 0.000 1.035 15 A HN 1.417 nan 8.150 nan 0.000 0.491 16 V N 2.598 122.732 119.914 0.366 0.000 2.888 16 V HA 0.674 4.795 4.120 0.000 0.000 0.309 16 V C 0.401 176.629 176.094 0.223 0.000 1.114 16 V CA 0.167 62.644 62.300 0.296 0.000 0.940 16 V CB 2.320 34.235 31.823 0.153 0.000 1.021 16 V HN 1.375 nan 8.190 nan 0.000 0.426 17 T N 3.240 117.751 114.554 -0.072 0.000 2.754 17 T HA 0.241 4.591 4.350 0.000 0.000 0.286 17 T C 1.004 175.674 174.700 -0.049 0.000 0.997 17 T CA 0.299 62.281 62.100 -0.198 0.000 0.982 17 T CB 0.875 69.499 68.868 -0.407 0.000 1.027 17 T HN 0.701 nan 8.240 nan 0.000 0.529 18 L N 0.996 122.201 121.223 -0.029 0.000 2.093 18 L HA 0.035 4.375 4.340 0.000 0.000 0.208 18 L C 1.852 178.682 176.870 -0.066 0.000 1.085 18 L CA 1.943 56.776 54.840 -0.010 0.000 0.755 18 L CB -0.940 41.124 42.059 0.009 0.000 0.904 18 L HN 0.904 nan 8.230 nan 0.000 0.435 19 D N -1.365 118.970 120.400 -0.108 0.000 2.324 19 D HA 0.152 4.792 4.640 0.000 0.000 0.235 19 D C 1.407 177.373 176.300 -0.557 0.000 1.095 19 D CA 0.637 54.510 54.000 -0.212 0.000 0.871 19 D CB -0.397 40.356 40.800 -0.079 0.000 0.906 19 D HN 0.366 nan 8.370 nan 0.000 0.522 20 G N -0.545 108.001 108.800 -0.424 0.000 2.134 20 G HA2 -0.208 3.753 3.960 0.000 0.000 0.209 20 G HA3 -0.208 3.753 3.960 0.000 0.000 0.209 20 G C -0.370 174.253 174.900 -0.462 0.000 0.993 20 G CA -0.423 44.435 45.100 -0.404 0.000 0.669 20 G HN 0.239 nan 8.290 nan 0.000 0.519 21 F N 0.552 120.455 119.950 -0.078 0.000 2.420 21 F HA 0.579 5.106 4.527 0.000 0.000 0.342 21 F C 1.721 177.525 175.800 0.006 0.000 1.113 21 F CA -1.102 56.857 58.000 -0.068 0.000 1.059 21 F CB 1.088 40.011 39.000 -0.128 0.000 1.128 21 F HN 0.106 nan 8.300 nan 0.000 0.475 22 I N -1.386 119.337 120.570 0.255 0.000 3.728 22 I HA 0.337 4.507 4.170 0.000 0.000 0.307 22 I C -0.090 176.269 176.117 0.403 0.000 1.276 22 I CA 0.553 62.017 61.300 0.273 0.000 1.285 22 I CB 0.263 38.317 38.000 0.090 0.000 1.038 22 I HN 0.619 nan 8.210 nan 0.000 0.445 23 E N 0.648 121.106 120.200 0.429 0.000 2.431 23 E HA 0.440 4.791 4.350 0.000 0.000 0.287 23 E C -0.468 176.298 176.600 0.276 0.000 1.032 23 E CA -0.547 56.080 56.400 0.378 0.000 0.839 23 E CB 1.655 31.467 29.700 0.187 0.000 1.218 23 E HN 0.225 nan 8.360 nan 0.000 0.424 24 G N 1.955 110.929 108.800 0.290 0.000 2.636 24 G HA2 -0.006 3.954 3.960 0.000 0.000 0.246 24 G HA3 -0.006 3.954 3.960 0.000 0.000 0.246 24 G C 0.525 175.435 174.900 0.017 0.000 1.216 24 G CA 0.050 45.201 45.100 0.085 0.000 0.854 24 G HN 0.628 nan 8.290 nan 0.000 0.572 25 K N -0.226 120.131 120.400 -0.073 0.000 2.147 25 K HA -0.047 4.273 4.320 0.000 0.000 0.205 25 K C 1.164 177.764 176.600 0.000 0.000 1.049 25 K CA 1.136 57.386 56.287 -0.061 0.000 0.936 25 K CB 0.014 32.451 32.500 -0.105 0.000 0.722 25 K HN 0.513 nan 8.250 nan 0.000 0.446 26 N N -0.051 118.660 118.700 0.018 0.000 2.376 26 N HA 0.074 4.814 4.740 0.000 0.000 0.249 26 N C 0.027 175.582 175.510 0.075 0.000 1.140 26 N CA 0.674 53.749 53.050 0.041 0.000 0.870 26 N CB 1.309 39.814 38.487 0.030 0.000 1.124 26 N HN 0.329 nan 8.380 nan 0.000 0.505 27 G N 1.279 110.138 108.800 0.098 0.000 2.160 27 G HA2 -0.284 3.676 3.960 0.000 0.000 0.251 27 G HA3 -0.284 3.676 3.960 0.000 0.000 0.251 27 G C -0.304 174.702 174.900 0.177 0.000 1.008 27 G CA -0.073 45.116 45.100 0.147 0.000 0.724 27 G HN 0.379 nan 8.290 nan 0.000 0.514 28 E N -0.528 119.779 120.200 0.179 0.000 2.316 28 E HA 0.459 4.809 4.350 0.000 0.000 0.275 28 E C 1.004 177.781 176.600 0.294 0.000 1.029 28 E CA 0.426 56.952 56.400 0.209 0.000 0.871 28 E CB 1.491 31.319 29.700 0.213 0.000 1.022 28 E HN 0.889 nan 8.360 nan 0.000 0.418 29 V N -0.263 119.691 119.914 0.067 0.000 2.967 29 V HA 0.123 4.243 4.120 0.000 0.000 0.364 29 V C 0.483 176.316 176.094 -0.435 0.000 1.373 29 V CA -0.332 61.754 62.300 -0.356 0.000 1.193 29 V CB 0.227 31.966 31.823 -0.140 0.000 1.236 29 V HN 0.698 nan 8.190 nan 0.000 0.582 30 D N 0.883 121.185 120.400 -0.163 0.000 2.183 30 D HA -0.203 4.437 4.640 0.000 0.000 0.203 30 D C 1.850 178.118 176.300 -0.053 0.000 0.969 30 D CA 1.385 55.350 54.000 -0.059 0.000 0.842 30 D CB -0.209 40.629 40.800 0.063 0.000 0.957 30 D HN 0.776 nan 8.370 nan 0.000 0.484 31 W N 1.780 123.086 121.300 0.010 0.000 2.611 31 W HA 0.118 4.778 4.660 0.000 0.000 0.251 31 W C -0.021 176.490 176.519 -0.014 0.000 1.265 31 W CA -0.753 56.600 57.345 0.014 0.000 1.295 31 W CB -1.405 28.057 29.460 0.003 0.000 1.129 31 W HN -0.188 nan 8.180 nan 0.000 0.630 32 C N 2.840 121.678 119.300 -0.770 0.000 2.644 32 C HA 0.447 4.907 4.460 0.000 0.000 0.417 32 C C 1.034 175.953 174.990 -0.118 0.000 1.304 32 C CA -0.274 58.323 59.018 -0.702 0.000 2.035 32 C CB -0.435 26.794 27.740 -0.852 0.000 2.673 32 C HN 0.143 nan 8.230 nan 0.000 0.602 36 P HA 0.067 nan 4.420 nan 0.000 0.219 36 P C -0.219 177.134 177.300 0.089 0.000 1.146 36 P CA 0.879 64.000 63.100 0.035 0.000 0.808 36 P CB 0.330 32.057 31.700 0.046 0.000 0.779 40 F N 0.989 120.937 119.950 -0.004 0.000 2.387 40 F HA 0.144 4.671 4.527 0.000 0.000 0.294 40 F C 2.380 178.166 175.800 -0.023 0.000 1.093 40 F CA 1.958 59.948 58.000 -0.018 0.000 1.420 40 F CB 0.241 39.191 39.000 -0.083 0.000 1.086 40 F HN 0.115 nan 8.300 nan 0.000 0.531 41 T N -0.079 114.468 114.554 -0.012 0.000 2.708 41 T HA -0.171 4.180 4.350 0.000 0.000 0.266 41 T C 1.450 176.068 174.700 -0.135 0.000 1.037 41 T CA 1.750 63.786 62.100 -0.106 0.000 1.146 41 T CB -0.320 68.532 68.868 -0.025 0.000 0.865 41 T HN 0.179 nan 8.240 nan 0.000 0.435 42 D N 0.404 120.770 120.400 -0.056 0.000 2.178 42 D HA -0.018 4.622 4.640 0.000 0.000 0.202 42 D C 1.693 177.953 176.300 -0.068 0.000 0.974 42 D CA 0.542 54.513 54.000 -0.048 0.000 0.841 42 D CB -0.340 40.462 40.800 0.003 0.000 0.953 42 D HN 0.347 nan 8.370 nan 0.000 0.478 43 F N 1.524 121.337 119.950 -0.229 0.000 2.113 43 F HA -0.098 4.429 4.527 0.000 0.000 0.297 43 F C 2.065 177.630 175.800 -0.391 0.000 1.103 43 F CA 1.034 58.850 58.000 -0.306 0.000 1.248 43 F CB -0.513 38.264 39.000 -0.372 0.000 0.999 43 F HN -0.141 nan 8.300 nan 0.000 0.475 44 L N 0.540 121.283 121.223 -0.800 0.000 2.043 44 L HA -0.304 4.036 4.340 0.000 0.000 0.212 44 L C 2.143 178.728 176.870 -0.474 0.000 1.075 44 L CA 1.574 55.949 54.840 -0.775 0.000 0.752 44 L CB -0.946 40.746 42.059 -0.612 0.000 0.891 44 L HN 0.213 nan 8.230 nan 0.000 0.432 45 N N 0.144 118.653 118.700 -0.318 0.000 2.364 45 N HA -0.221 4.519 4.740 0.000 0.000 0.183 45 N C 1.742 177.138 175.510 -0.190 0.000 1.022 45 N CA 1.111 54.040 53.050 -0.201 0.000 0.883 45 N CB -0.215 38.194 38.487 -0.131 0.000 0.965 45 N HN 0.598 nan 8.380 nan 0.000 0.438 46 Q N 0.540 120.192 119.800 -0.246 0.000 2.425 46 Q HA 0.063 4.403 4.340 0.000 0.000 0.204 46 Q C 0.487 176.352 176.000 -0.225 0.000 0.933 46 Q CA 0.082 55.772 55.803 -0.190 0.000 0.939 46 Q CB 0.005 28.666 28.738 -0.129 0.000 1.044 46 Q HN 0.473 nan 8.270 nan 0.000 0.513 47 I N -1.521 118.852 120.570 -0.328 0.000 2.603 47 I HA 0.412 4.582 4.170 0.000 0.000 0.300 47 I C -0.495 175.531 176.117 -0.152 0.000 1.017 47 I CA -0.926 60.223 61.300 -0.253 0.000 1.098 47 I CB 1.900 39.683 38.000 -0.362 0.000 1.279 47 I HN -0.061 nan 8.210 nan 0.000 0.437 48 D N 1.786 122.143 120.400 -0.072 0.000 2.449 48 D HA 0.145 4.785 4.640 0.000 0.000 0.210 48 D C 0.119 176.430 176.300 0.019 0.000 1.094 48 D CA 0.174 54.157 54.000 -0.028 0.000 0.846 48 D CB 0.559 41.349 40.800 -0.017 0.000 1.003 48 D HN 0.579 nan 8.370 nan 0.000 0.504 49 T N 0.447 115.023 114.554 0.037 0.000 2.900 49 T HA 0.624 4.974 4.350 0.000 0.000 0.295 49 T C -0.487 174.291 174.700 0.131 0.000 1.044 49 T CA -0.616 61.538 62.100 0.090 0.000 0.995 49 T CB 2.157 71.071 68.868 0.078 0.000 1.072 49 T HN -0.014 nan 8.240 nan 0.000 0.473 50 I N 2.704 123.369 120.570 0.158 0.000 2.466 50 I HA 0.419 4.590 4.170 0.000 0.000 0.289 50 I C -0.847 175.305 176.117 0.059 0.000 1.026 50 I CA -0.963 60.387 61.300 0.084 0.000 1.078 50 I CB 1.783 39.804 38.000 0.035 0.000 1.249 50 I HN 0.318 nan 8.210 nan 0.000 0.429 51 L N 6.342 127.536 121.223 -0.048 0.000 2.289 51 L HA 0.521 4.861 4.340 0.000 0.000 0.285 51 L C -1.211 175.574 176.870 -0.141 0.000 1.049 51 L CA -0.625 54.269 54.840 0.089 0.000 0.804 51 L CB 0.647 42.771 42.059 0.108 0.000 1.195 51 L HN 0.430 nan 8.230 nan 0.000 0.428 52 Y N 0.441 120.831 120.300 0.150 0.000 2.512 52 Y HA 0.616 5.166 4.550 0.000 0.000 0.348 52 Y C 0.705 176.734 175.900 0.214 0.000 0.990 52 Y CA -0.721 57.449 58.100 0.117 0.000 1.033 52 Y CB 2.216 40.755 38.460 0.130 0.000 1.259 52 Y HN 0.609 nan 8.280 nan 0.000 0.461 53 G N 0.892 109.900 108.800 0.347 0.000 2.504 53 G HA2 0.296 4.256 3.960 0.000 0.000 0.288 53 G HA3 0.296 4.256 3.960 0.000 0.000 0.288 53 G C 0.605 175.685 174.900 0.301 0.000 1.182 53 G CA -0.507 44.800 45.100 0.344 0.000 0.894 53 G HN 0.718 nan 8.290 nan 0.000 0.521 54 R N 0.128 120.768 120.500 0.234 0.000 2.105 54 R HA -0.115 4.225 4.340 0.000 0.000 0.239 54 R C 2.300 178.731 176.300 0.218 0.000 1.135 54 R CA 2.141 58.355 56.100 0.191 0.000 0.967 54 R CB -0.235 30.139 30.300 0.123 0.000 0.861 54 R HN 0.614 nan 8.270 nan 0.000 0.442 55 K N -0.904 119.612 120.400 0.194 0.000 2.103 55 K HA -0.060 4.260 4.320 0.000 0.000 0.204 55 K C 2.039 178.772 176.600 0.221 0.000 1.052 55 K CA 1.550 57.943 56.287 0.176 0.000 0.945 55 K CB -0.232 32.355 32.500 0.145 0.000 0.722 55 K HN 0.189 nan 8.250 nan 0.000 0.443 56 S N -0.198 115.653 115.700 0.252 0.000 2.387 56 S HA -0.119 4.351 4.470 0.000 0.000 0.226 56 S C 1.723 176.527 174.600 0.340 0.000 1.026 56 S CA 0.620 58.994 58.200 0.290 0.000 0.972 56 S CB -0.433 62.922 63.200 0.259 0.000 0.814 56 S HN 0.448 nan 8.310 nan 0.000 0.477 57 F N 2.690 122.697 119.950 0.094 0.000 2.102 57 F HA -0.060 4.467 4.527 0.000 0.000 0.298 57 F C 1.895 177.628 175.800 -0.112 0.000 1.105 57 F CA 2.020 59.875 58.000 -0.241 0.000 1.239 57 F CB -0.600 38.228 39.000 -0.286 0.000 0.991 57 F HN 0.203 nan 8.300 nan 0.000 0.474 58 D N 0.223 120.618 120.400 -0.009 0.000 2.218 58 D HA -0.121 4.520 4.640 0.000 0.000 0.204 58 D C 2.332 178.587 176.300 -0.075 0.000 0.976 58 D CA 1.194 55.141 54.000 -0.088 0.000 0.853 58 D CB -0.137 40.689 40.800 0.042 0.000 0.939 58 D HN 0.342 nan 8.370 nan 0.000 0.481 59 L N -1.527 119.738 121.223 0.070 0.000 2.187 59 L HA 0.010 4.350 4.340 0.000 0.000 0.197 59 L C 1.904 178.840 176.870 0.111 0.000 1.090 59 L CA 0.478 55.393 54.840 0.125 0.000 0.781 59 L CB -0.273 41.996 42.059 0.349 0.000 0.956 59 L HN 0.062 nan 8.230 nan 0.000 0.463 60 W N -0.279 121.027 121.300 0.010 0.000 2.942 60 W HA 0.228 4.888 4.660 0.000 0.000 0.263 60 W C 2.106 178.635 176.519 0.017 0.000 1.296 60 W CA 0.188 57.592 57.345 0.098 0.000 1.504 60 W CB -0.852 28.827 29.460 0.365 0.000 1.096 60 W HN 0.041 nan 8.180 nan 0.000 0.639 61 G N 0.022 108.784 108.800 -0.064 0.000 2.920 61 G HA2 -0.007 3.953 3.960 0.000 0.000 0.208 61 G HA3 -0.007 3.953 3.960 0.000 0.000 0.208 61 G C 0.926 175.573 174.900 -0.422 0.000 1.159 61 G CA 0.478 45.314 45.100 -0.440 0.000 0.784 61 G HN 0.253 nan 8.290 nan 0.000 0.535 62 Q N -1.768 117.818 119.800 -0.356 0.000 2.064 62 Q HA 0.420 4.760 4.340 0.000 0.000 0.213 62 Q C -0.856 174.939 176.000 -0.342 0.000 0.779 62 Q CA -0.373 55.166 55.803 -0.441 0.000 1.032 62 Q CB 0.944 29.428 28.738 -0.423 0.000 1.203 62 Q HN 0.431 nan 8.270 nan 0.000 0.457 75 E N 1.591 121.864 120.200 0.121 0.000 2.190 75 E HA 0.130 4.481 4.350 0.000 0.000 0.191 75 E C 2.011 178.635 176.600 0.039 0.000 0.978 75 E CA 0.401 56.845 56.400 0.073 0.000 0.839 75 E CB 0.329 30.058 29.700 0.049 0.000 0.787 75 E HN 0.232 nan 8.360 nan 0.000 0.473 76 L N -0.757 120.473 121.223 0.011 0.000 2.079 76 L HA -0.171 4.169 4.340 0.000 0.000 0.210 76 L C 2.129 178.844 176.870 -0.258 0.000 1.081 76 L CA 1.327 56.097 54.840 -0.117 0.000 0.752 76 L CB -0.435 41.530 42.059 -0.157 0.000 0.896 76 L HN 0.219 nan 8.230 nan 0.000 0.433 77 W N -0.011 121.283 121.300 -0.010 0.000 2.584 77 W HA -0.076 4.585 4.660 0.000 0.000 0.264 77 W C 2.803 179.222 176.519 -0.167 0.000 1.264 77 W CA 1.065 58.312 57.345 -0.162 0.000 1.306 77 W CB -0.263 29.117 29.460 -0.133 0.000 1.110 77 W HN 0.011 nan 8.180 nan 0.000 0.606 78 K N 0.819 121.289 120.400 0.116 0.000 2.062 78 K HA -0.060 4.260 4.320 0.000 0.000 0.205 78 K C 1.527 178.157 176.600 0.049 0.000 1.051 78 K CA 1.475 57.821 56.287 0.099 0.000 0.941 78 K CB -1.084 31.462 32.500 0.077 0.000 0.719 78 K HN 0.264 nan 8.250 nan 0.000 0.440 79 L N 0.300 121.515 121.223 -0.014 0.000 2.005 79 L HA -0.150 4.190 4.340 0.000 0.000 0.207 79 L C 2.603 179.440 176.870 -0.055 0.000 1.072 79 L CA 1.001 55.809 54.840 -0.053 0.000 0.744 79 L CB -0.725 41.265 42.059 -0.116 0.000 0.895 79 L HN 0.183 nan 8.230 nan 0.000 0.433 80 V N -0.052 119.797 119.914 -0.108 0.000 2.231 80 V HA -0.366 3.754 4.120 0.000 0.000 0.248 80 V C 2.230 178.369 176.094 0.076 0.000 1.054 80 V CA 2.265 64.533 62.300 -0.052 0.000 1.015 80 V CB -0.888 30.826 31.823 -0.181 0.000 0.638 80 V HN 0.513 nan 8.190 nan 0.000 0.444 81 H N -0.127 119.063 119.070 0.199 0.000 2.546 81 H HA -0.040 4.516 4.556 0.000 0.000 0.277 81 H C 2.289 177.690 175.328 0.121 0.000 1.004 81 H CA 0.821 56.977 56.048 0.180 0.000 1.231 81 H CB 0.009 29.873 29.762 0.169 0.000 1.382 81 H HN 0.589 nan 8.280 nan 0.000 0.580 82 S N 0.327 116.127 115.700 0.168 0.000 2.481 82 S HA -0.042 4.428 4.470 0.000 0.000 0.231 82 S C 0.867 175.523 174.600 0.093 0.000 0.996 82 S CA 0.121 58.383 58.200 0.105 0.000 0.942 82 S CB 0.104 63.336 63.200 0.053 0.000 0.768 82 S HN 0.062 nan 8.310 nan 0.000 0.520 83 K N 2.227 122.695 120.400 0.115 0.000 2.154 83 K HA 0.329 4.649 4.320 0.000 0.000 0.264 83 K C -0.109 176.576 176.600 0.141 0.000 1.008 83 K CA -0.270 56.081 56.287 0.106 0.000 0.937 83 K CB 0.536 33.105 32.500 0.114 0.000 1.002 83 K HN 0.262 nan 8.250 nan 0.000 0.469 84 K N 2.037 122.507 120.400 0.116 0.000 2.401 84 K HA 0.027 4.347 4.320 0.000 0.000 0.278 84 K C -0.146 176.563 176.600 0.181 0.000 1.018 84 K CA 0.490 56.853 56.287 0.127 0.000 0.981 84 K CB 0.456 33.015 32.500 0.098 0.000 0.933 84 K HN 0.267 nan 8.250 nan 0.000 0.477 85 K N 2.667 123.181 120.400 0.190 0.000 2.244 85 K HA 0.258 4.578 4.320 0.000 0.000 0.260 85 K C -1.399 175.299 176.600 0.164 0.000 0.951 85 K CA -0.733 55.706 56.287 0.253 0.000 0.826 85 K CB 1.270 33.933 32.500 0.272 0.000 1.108 85 K HN 0.388 nan 8.250 nan 0.000 0.433 86 Y N 1.619 121.961 120.300 0.069 0.000 2.442 86 Y HA 0.425 4.975 4.550 0.000 0.000 0.344 86 Y C -1.374 174.473 175.900 -0.089 0.000 0.976 86 Y CA -0.888 57.167 58.100 -0.074 0.000 1.040 86 Y CB 1.414 39.837 38.460 -0.061 0.000 1.228 86 Y HN 0.249 nan 8.280 nan 0.000 0.451 87 V N 6.803 126.339 119.914 -0.630 0.000 2.444 87 V HA 0.418 4.538 4.120 0.000 0.000 0.294 87 V C -0.765 175.089 176.094 -0.400 0.000 1.022 87 V CA -0.880 61.194 62.300 -0.376 0.000 0.850 87 V CB 0.900 32.365 31.823 -0.597 0.000 0.992 87 V HN 0.592 nan 8.190 nan 0.000 0.426 88 F N 1.069 121.066 119.950 0.077 0.000 2.378 88 F HA 0.475 5.002 4.527 0.000 0.000 0.325 88 F C 1.204 177.091 175.800 0.145 0.000 1.097 88 F CA -0.259 57.844 58.000 0.171 0.000 1.079 88 F CB 1.344 40.524 39.000 0.300 0.000 1.240 88 F HN 0.394 nan 8.300 nan 0.000 0.519 89 S N 1.792 117.693 115.700 0.334 0.000 2.533 89 S HA 0.171 4.641 4.470 0.000 0.000 0.282 89 S C 0.406 175.176 174.600 0.284 0.000 1.304 89 S CA -0.468 57.867 58.200 0.226 0.000 1.063 89 S CB 0.282 63.578 63.200 0.160 0.000 0.881 89 S HN 0.498 nan 8.310 nan 0.000 0.493 90 R N 3.024 123.613 120.500 0.148 0.000 2.835 90 R HA 0.123 4.463 4.340 0.000 0.000 0.290 90 R C -0.738 175.499 176.300 -0.104 0.000 1.410 90 R CA -0.251 55.863 56.100 0.023 0.000 1.590 90 R CB -0.092 30.311 30.300 0.172 0.000 1.288 90 R HN 0.609 nan 8.270 nan 0.000 0.637 91 T N 2.031 116.486 114.554 -0.165 0.000 2.905 91 T HA -0.107 4.244 4.350 0.000 0.000 0.299 91 T C 0.199 174.797 174.700 -0.170 0.000 1.024 91 T CA 0.593 62.611 62.100 -0.137 0.000 1.151 91 T CB 0.837 69.631 68.868 -0.123 0.000 0.987 91 T HN 0.347 nan 8.240 nan 0.000 0.535 92 Q N 2.961 122.707 119.800 -0.091 0.000 2.296 92 Q HA 0.221 4.562 4.340 0.000 0.000 0.257 92 Q C -0.273 175.691 176.000 -0.060 0.000 0.942 92 Q CA -0.529 55.231 55.803 -0.072 0.000 0.939 92 Q CB 0.544 29.263 28.738 -0.032 0.000 1.198 92 Q HN 0.491 nan 8.270 nan 0.000 0.429 93 N N 3.369 122.032 118.700 -0.063 0.000 2.406 93 N HA 0.019 4.759 4.740 0.000 0.000 0.251 93 N C -0.148 175.349 175.510 -0.021 0.000 1.069 93 N CA 0.040 53.066 53.050 -0.040 0.000 0.947 93 N CB 0.902 39.366 38.487 -0.038 0.000 1.111 93 N HN 0.601 nan 8.380 nan 0.000 0.497 94 E N 3.667 123.858 120.200 -0.015 0.000 2.427 94 E HA -0.049 4.301 4.350 0.000 0.000 0.196 94 E C 1.494 178.091 176.600 -0.004 0.000 1.028 94 E CA 0.138 56.533 56.400 -0.008 0.000 0.864 94 E CB 0.341 30.037 29.700 -0.006 0.000 0.813 94 E HN 0.638 nan 8.360 nan 0.000 0.514 95 I N 2.171 122.739 120.570 -0.005 0.000 2.127 95 I HA -0.252 3.919 4.170 0.000 0.000 0.241 95 I C 1.480 177.599 176.117 0.002 0.000 1.075 95 I CA 1.750 63.050 61.300 -0.001 0.000 1.334 95 I CB -0.733 37.267 38.000 -0.000 0.000 1.040 95 I HN 0.123 nan 8.210 nan 0.000 0.405 96 D N -1.509 118.892 120.400 0.003 0.000 2.469 96 D HA 0.015 4.655 4.640 0.000 0.000 0.215 96 D C 0.132 176.437 176.300 0.008 0.000 1.154 96 D CA -0.263 53.742 54.000 0.007 0.000 0.832 96 D CB -0.980 39.827 40.800 0.011 0.000 1.008 96 D HN 0.308 nan 8.370 nan 0.000 0.506 97 N N 0.016 118.719 118.700 0.004 0.000 2.740 97 N HA -0.223 4.518 4.740 0.000 0.000 0.248 97 N C -0.936 174.579 175.510 0.009 0.000 1.062 97 N CA 0.640 53.693 53.050 0.005 0.000 0.704 97 N CB -1.159 37.334 38.487 0.010 0.000 0.968 97 N HN 0.396 nan 8.380 nan 0.000 0.547 98 Q N -0.448 119.353 119.800 0.002 0.000 2.451 98 Q HA 0.790 5.130 4.340 0.000 0.000 0.281 98 Q C -0.542 175.437 176.000 -0.034 0.000 1.099 98 Q CA -0.649 55.159 55.803 0.009 0.000 0.806 98 Q CB 1.775 30.530 28.738 0.029 0.000 1.419 98 Q HN 0.350 nan 8.270 nan 0.000 0.427 99 A N 1.567 124.363 122.820 -0.041 0.000 2.498 99 A HA 0.425 4.745 4.320 0.000 0.000 0.239 99 A C -0.643 176.743 177.584 -0.330 0.000 1.068 99 A CA 0.198 52.101 52.037 -0.225 0.000 0.766 99 A CB 0.011 18.901 19.000 -0.183 0.000 1.003 99 A HN 0.702 nan 8.150 nan 0.000 0.497 100 I N 1.570 121.801 120.570 -0.565 0.000 2.499 100 I HA 0.680 4.850 4.170 0.000 0.000 0.288 100 I C -1.591 174.185 176.117 -0.568 0.000 1.048 100 I CA -0.679 60.400 61.300 -0.370 0.000 1.062 100 I CB 1.064 38.973 38.000 -0.152 0.000 1.238 100 I HN 0.573 nan 8.210 nan 0.000 0.426 101 F N 6.617 126.596 119.950 0.047 0.000 2.577 101 F HA 0.554 5.082 4.527 0.000 0.000 0.318 101 F C -0.242 175.584 175.800 0.042 0.000 1.065 101 F CA -0.739 57.295 58.000 0.056 0.000 0.929 101 F CB 1.726 40.759 39.000 0.055 0.000 1.237 101 F HN 0.115 nan 8.300 nan 0.000 0.468 102 I N 2.730 123.443 120.570 0.237 0.000 2.287 102 I HA 0.210 4.380 4.170 0.000 0.000 0.290 102 I C 0.485 176.684 176.117 0.137 0.000 1.069 102 I CA -0.359 61.030 61.300 0.149 0.000 1.237 102 I CB 0.585 38.653 38.000 0.114 0.000 1.418 102 I HN 0.570 nan 8.210 nan 0.000 0.481 103 N N 3.492 122.245 118.700 0.089 0.000 2.223 103 N HA -0.159 4.581 4.740 0.000 0.000 0.185 103 N C 1.167 176.676 175.510 -0.002 0.000 1.016 103 N CA 1.187 54.246 53.050 0.016 0.000 0.863 103 N CB 0.005 38.484 38.487 -0.013 0.000 0.983 103 N HN 0.524 nan 8.380 nan 0.000 0.429 104 D N 0.632 121.047 120.400 0.025 0.000 2.144 104 D HA -0.058 4.582 4.640 0.000 0.000 0.200 104 D C 1.409 177.735 176.300 0.044 0.000 0.978 104 D CA 0.708 54.722 54.000 0.023 0.000 0.833 104 D CB -0.247 40.570 40.800 0.028 0.000 0.961 104 D HN 0.197 nan 8.370 nan 0.000 0.470 105 N N 0.542 119.288 118.700 0.077 0.000 2.120 105 N HA -0.065 4.675 4.740 0.000 0.000 0.188 105 N C 2.048 177.656 175.510 0.164 0.000 1.024 105 N CA 0.405 53.525 53.050 0.118 0.000 0.852 105 N CB -0.311 38.265 38.487 0.148 0.000 1.003 105 N HN 0.256 nan 8.380 nan 0.000 0.424 106 I N 0.762 121.420 120.570 0.146 0.000 2.127 106 I HA -0.274 3.896 4.170 0.000 0.000 0.241 106 I C 1.949 178.076 176.117 0.016 0.000 1.075 106 I CA 1.044 62.409 61.300 0.108 0.000 1.334 106 I CB -0.288 37.612 38.000 -0.168 0.000 1.040 106 I HN 0.084 nan 8.210 nan 0.000 0.405 107 L N 0.035 121.224 121.223 -0.056 0.000 2.046 107 L HA -0.211 4.129 4.340 0.000 0.000 0.208 107 L C 2.490 179.361 176.870 0.003 0.000 1.077 107 L CA 1.399 56.200 54.840 -0.064 0.000 0.747 107 L CB -0.660 41.362 42.059 -0.062 0.000 0.896 107 L HN 0.246 nan 8.230 nan 0.000 0.432 108 E N 0.195 120.417 120.200 0.036 0.000 2.058 108 E HA -0.257 4.093 4.350 0.000 0.000 0.194 108 E C 2.156 178.795 176.600 0.065 0.000 0.997 108 E CA 1.583 58.012 56.400 0.048 0.000 0.801 108 E CB -0.011 29.723 29.700 0.056 0.000 0.746 108 E HN 0.492 nan 8.360 nan 0.000 0.450 109 E N -0.070 120.205 120.200 0.125 0.000 2.072 109 E HA -0.149 4.201 4.350 0.000 0.000 0.191 109 E C 2.178 178.813 176.600 0.059 0.000 0.985 109 E CA 0.989 57.467 56.400 0.129 0.000 0.801 109 E CB 0.124 29.981 29.700 0.262 0.000 0.750 109 E HN 0.080 nan 8.360 nan 0.000 0.452 110 V N 2.053 122.050 119.914 0.138 0.000 2.358 110 V HA -0.225 3.895 4.120 0.000 0.000 0.246 110 V C 1.819 177.923 176.094 0.017 0.000 1.047 110 V CA 1.541 63.894 62.300 0.089 0.000 1.035 110 V CB -0.447 31.399 31.823 0.040 0.000 0.658 110 V HN 0.254 nan 8.190 nan 0.000 0.452 111 N N 0.136 118.842 118.700 0.010 0.000 2.188 111 N HA -0.150 4.590 4.740 0.000 0.000 0.184 111 N C 1.984 177.492 175.510 -0.002 0.000 1.018 111 N CA 1.442 54.494 53.050 0.004 0.000 0.858 111 N CB -0.405 38.085 38.487 0.005 0.000 0.989 111 N HN 0.361 nan 8.380 nan 0.000 0.426 112 K N 1.125 121.522 120.400 -0.004 0.000 2.074 112 K HA -0.013 4.307 4.320 0.000 0.000 0.209 112 K C 2.275 178.856 176.600 -0.031 0.000 1.048 112 K CA 0.684 56.965 56.287 -0.010 0.000 0.926 112 K CB -0.743 31.757 32.500 0.000 0.000 0.713 112 K HN 0.255 nan 8.250 nan 0.000 0.444 113 L N 0.230 121.410 121.223 -0.072 0.000 2.027 113 L HA -0.099 4.241 4.340 0.000 0.000 0.206 113 L C 2.765 179.615 176.870 -0.034 0.000 1.074 113 L CA 1.884 56.672 54.840 -0.086 0.000 0.745 113 L CB -0.361 41.609 42.059 -0.149 0.000 0.898 113 L HN 0.258 nan 8.230 nan 0.000 0.433 114 K N -0.145 120.245 120.400 -0.017 0.000 2.280 114 K HA -0.208 4.112 4.320 0.000 0.000 0.202 114 K C 2.054 178.653 176.600 -0.001 0.000 1.047 114 K CA 0.918 57.204 56.287 -0.001 0.000 0.942 114 K CB -0.036 32.469 32.500 0.008 0.000 0.739 114 K HN 0.169 nan 8.250 nan 0.000 0.457 115 K N 0.890 121.287 120.400 -0.004 0.000 2.148 115 K HA -0.046 4.275 4.320 0.000 0.000 0.204 115 K C 0.337 176.937 176.600 -0.001 0.000 1.050 115 K CA 0.640 56.926 56.287 -0.001 0.000 0.942 115 K CB 0.203 32.704 32.500 0.001 0.000 0.724 115 K HN 0.108 nan 8.250 nan 0.000 0.446 116 N N 1.837 120.535 118.700 -0.003 0.000 2.467 116 N HA 0.100 4.840 4.740 0.000 0.000 0.262 116 N C -2.499 173.011 175.510 0.000 0.000 1.234 116 N CA -1.041 52.009 53.050 -0.000 0.000 0.952 116 N CB 0.326 38.813 38.487 0.000 0.000 1.158 116 N HN 0.109 nan 8.380 nan 0.000 0.463 117 P HA 0.369 nan 4.420 nan 0.000 0.275 117 P C -0.010 177.290 177.300 -0.000 0.000 1.228 117 P CA -0.115 62.985 63.100 0.000 0.000 0.786 117 P CB 0.987 32.687 31.700 0.000 0.000 0.927 118 G N 0.938 109.736 108.800 -0.003 0.000 2.327 118 G HA2 0.199 4.159 3.960 0.000 0.000 0.291 118 G HA3 0.199 4.159 3.960 0.000 0.000 0.291 118 G C -1.125 173.768 174.900 -0.010 0.000 1.290 118 G CA -0.755 44.342 45.100 -0.005 0.000 0.857 118 G HN 0.429 nan 8.290 nan 0.000 0.520 119 K N -0.663 119.726 120.400 -0.017 0.000 2.727 119 K HA 0.499 4.819 4.320 0.000 0.000 0.299 119 K C -0.516 176.070 176.600 -0.023 0.000 0.996 119 K CA -0.798 55.473 56.287 -0.027 0.000 1.212 119 K CB 0.353 32.825 32.500 -0.048 0.000 1.529 119 K HN 0.430 nan 8.250 nan 0.000 0.646 120 D N 0.309 120.685 120.400 -0.039 0.000 2.383 120 D HA 0.330 4.970 4.640 0.000 0.000 0.248 120 D C -0.326 175.971 176.300 -0.005 0.000 1.170 120 D CA -0.014 53.975 54.000 -0.018 0.000 0.977 120 D CB 0.686 41.476 40.800 -0.016 0.000 1.120 120 D HN 0.224 nan 8.370 nan 0.000 0.481 121 I N 0.512 121.112 120.570 0.051 0.000 2.447 121 I HA 0.166 4.337 4.170 0.000 0.000 0.287 121 I C -0.936 175.300 176.117 0.199 0.000 1.023 121 I CA -0.916 60.442 61.300 0.098 0.000 1.083 121 I CB 1.935 39.989 38.000 0.089 0.000 1.245 121 I HN 0.210 nan 8.210 nan 0.000 0.434 122 W N 8.343 129.641 121.300 -0.004 0.000 2.332 122 W HA 0.414 5.074 4.660 0.000 0.000 0.306 122 W C -1.031 175.480 176.519 -0.014 0.000 1.149 122 W CA -1.367 56.018 57.345 0.066 0.000 1.271 122 W CB 1.097 30.614 29.460 0.095 0.000 1.243 122 W HN 0.281 nan 8.180 nan 0.000 0.459 123 L N 8.474 129.733 121.223 0.059 0.000 2.385 123 L HA 0.085 4.425 4.340 0.000 0.000 0.285 123 L C 0.438 177.003 176.870 -0.508 0.000 1.125 123 L CA 0.174 54.834 54.840 -0.301 0.000 0.890 123 L CB -0.233 41.600 42.059 -0.377 0.000 1.251 123 L HN 0.623 nan 8.230 nan 0.000 0.445 124 Y N 5.236 124.986 120.300 -0.916 0.000 2.243 124 Y HA 0.411 4.961 4.550 0.000 0.000 0.293 124 Y C 1.252 176.743 175.900 -0.680 0.000 1.124 124 Y CA 0.969 58.366 58.100 -1.172 0.000 1.159 124 Y CB 0.275 37.866 38.460 -1.448 0.000 1.008 124 Y HN 0.663 nan 8.280 nan 0.000 0.527 125 G N -1.576 107.038 108.800 -0.309 0.000 2.369 125 G HA2 0.322 4.282 3.960 0.000 0.000 0.293 125 G HA3 0.322 4.282 3.960 0.000 0.000 0.293 125 G C -0.383 174.490 174.900 -0.044 0.000 1.301 125 G CA -0.582 44.389 45.100 -0.214 0.000 0.913 125 G HN 0.512 nan 8.290 nan 0.000 0.540 126 G N -1.100 107.705 108.800 0.008 0.000 2.508 126 G HA2 0.640 4.600 3.960 0.000 0.000 0.278 126 G HA3 0.640 4.600 3.960 0.000 0.000 0.278 126 G C 1.554 176.419 174.900 -0.058 0.000 1.389 126 G CA 0.922 45.990 45.100 -0.053 0.000 1.050 126 G HN 1.817 nan 8.290 nan 0.000 0.522 127 A N -0.719 122.080 122.820 -0.034 0.000 1.908 127 A HA -0.051 4.269 4.320 0.000 0.000 0.218 127 A C 2.642 180.233 177.584 0.012 0.000 1.181 127 A CA 2.524 54.548 52.037 -0.022 0.000 0.627 127 A CB -0.819 18.192 19.000 0.018 0.000 0.818 127 A HN 0.538 nan 8.150 nan 0.000 0.445 128 S N -0.535 115.217 115.700 0.088 0.000 2.382 128 S HA -0.130 4.340 4.470 0.000 0.000 0.228 128 S C 1.826 176.482 174.600 0.092 0.000 1.027 128 S CA 1.405 59.712 58.200 0.177 0.000 0.991 128 S CB -0.400 62.993 63.200 0.321 0.000 0.823 128 S HN 0.472 nan 8.310 nan 0.000 0.469 129 L N 1.793 123.038 121.223 0.036 0.000 2.072 129 L HA 0.097 4.437 4.340 0.000 0.000 0.205 129 L C 1.913 178.642 176.870 -0.235 0.000 1.079 129 L CA 1.351 56.061 54.840 -0.217 0.000 0.752 129 L CB -0.548 41.438 42.059 -0.121 0.000 0.906 129 L HN 0.247 nan 8.230 nan 0.000 0.436 130 I N -0.955 119.494 120.570 -0.203 0.000 2.091 130 I HA -0.386 3.784 4.170 0.000 0.000 0.239 130 I C 2.333 178.393 176.117 -0.096 0.000 1.061 130 I CA 2.013 63.194 61.300 -0.198 0.000 1.317 130 I CB -0.765 37.127 38.000 -0.181 0.000 1.031 130 I HN 0.248 nan 8.210 nan 0.000 0.401 131 T N 0.082 114.591 114.554 -0.075 0.000 2.685 131 T HA -0.244 4.106 4.350 0.000 0.000 0.268 131 T C 1.842 176.520 174.700 -0.037 0.000 1.034 131 T CA 2.292 64.370 62.100 -0.037 0.000 1.149 131 T CB -0.344 68.521 68.868 -0.005 0.000 0.860 131 T HN 0.422 nan 8.240 nan 0.000 0.449 132 T N 1.173 115.663 114.554 -0.106 0.000 2.737 132 T HA -0.020 4.330 4.350 0.000 0.000 0.265 132 T C 1.571 176.199 174.700 -0.120 0.000 1.038 132 T CA 0.990 62.980 62.100 -0.182 0.000 1.144 132 T CB -0.471 68.075 68.868 -0.536 0.000 0.866 132 T HN 0.270 nan 8.240 nan 0.000 0.434 133 F N 1.087 120.854 119.950 -0.306 0.000 2.126 133 F HA 0.001 4.529 4.527 0.000 0.000 0.299 133 F C 2.141 177.832 175.800 -0.182 0.000 1.096 133 F CA 0.502 58.351 58.000 -0.253 0.000 1.255 133 F CB -0.732 38.107 39.000 -0.268 0.000 0.997 133 F HN 0.136 nan 8.300 nan 0.000 0.479 134 I N 0.003 120.603 120.570 0.050 0.000 2.127 134 I HA -0.357 3.813 4.170 0.000 0.000 0.241 134 I C 1.944 178.029 176.117 -0.054 0.000 1.075 134 I CA 1.434 62.760 61.300 0.043 0.000 1.334 134 I CB -0.508 37.594 38.000 0.170 0.000 1.040 134 I HN 0.106 nan 8.210 nan 0.000 0.405 135 N N 0.602 119.274 118.700 -0.046 0.000 2.459 135 N HA -0.036 4.705 4.740 0.000 0.000 0.181 135 N C 1.607 177.051 175.510 -0.111 0.000 1.046 135 N CA 0.912 53.920 53.050 -0.070 0.000 0.904 135 N CB -0.097 38.370 38.487 -0.035 0.000 0.964 135 N HN 0.381 nan 8.380 nan 0.000 0.444 136 L N -0.351 120.779 121.223 -0.155 0.000 2.591 136 L HA 0.168 4.508 4.340 0.000 0.000 0.228 136 L C 0.911 177.679 176.870 -0.169 0.000 1.133 136 L CA -0.026 54.707 54.840 -0.179 0.000 0.880 136 L CB -0.349 41.538 42.059 -0.285 0.000 1.033 136 L HN 0.113 nan 8.230 nan 0.000 0.450 137 G N 0.678 109.347 108.800 -0.219 0.000 2.246 137 G HA2 -0.283 3.678 3.960 0.000 0.000 0.273 137 G HA3 -0.283 3.678 3.960 0.000 0.000 0.273 137 G C 0.529 175.327 174.900 -0.170 0.000 1.055 137 G CA 0.239 45.134 45.100 -0.341 0.000 0.851 137 G HN 0.379 nan 8.290 nan 0.000 0.500 138 L N -0.980 120.167 121.223 -0.127 0.000 2.616 138 L HA 0.243 4.584 4.340 0.000 0.000 0.229 138 L C 0.924 177.844 176.870 0.082 0.000 1.110 138 L CA -0.023 54.806 54.840 -0.019 0.000 0.884 138 L CB 0.639 42.591 42.059 -0.178 0.000 1.115 138 L HN 0.165 nan 8.230 nan 0.000 0.481 139 V N 0.435 120.357 119.914 0.013 0.000 2.407 139 V HA 0.106 4.226 4.120 0.000 0.000 0.278 139 V C 0.456 176.616 176.094 0.109 0.000 1.037 139 V CA -0.304 61.955 62.300 -0.067 0.000 0.900 139 V CB 1.518 33.084 31.823 -0.427 0.000 0.983 139 V HN 0.152 nan 8.190 nan 0.000 0.459 140 D N 2.902 123.375 120.400 0.123 0.000 2.277 140 D HA 0.051 4.692 4.640 0.000 0.000 0.209 140 D C 0.679 177.113 176.300 0.224 0.000 0.970 140 D CA 0.721 54.856 54.000 0.226 0.000 0.874 140 D CB 1.068 41.930 40.800 0.103 0.000 0.982 140 D HN 0.729 nan 8.370 nan 0.000 0.504 141 E N -0.366 119.891 120.200 0.095 0.000 2.290 141 E HA 0.304 4.655 4.350 0.000 0.000 0.274 141 E C -1.696 174.932 176.600 0.047 0.000 0.889 141 E CA -0.516 56.018 56.400 0.223 0.000 0.760 141 E CB 1.391 31.204 29.700 0.188 0.000 1.206 141 E HN -0.279 nan 8.360 nan 0.000 0.419 142 F N 3.149 123.263 119.950 0.273 0.000 2.382 142 F HA 0.451 4.978 4.527 0.000 0.000 0.361 142 F C 0.040 175.943 175.800 0.171 0.000 1.109 142 F CA -0.704 57.436 58.000 0.234 0.000 1.031 142 F CB 1.463 40.671 39.000 0.348 0.000 1.234 142 F HN 0.260 nan 8.300 nan 0.000 0.445 143 R N 4.708 125.312 120.500 0.173 0.000 2.280 143 R HA 0.473 4.814 4.340 0.000 0.000 0.326 143 R C -1.080 175.271 176.300 0.085 0.000 1.080 143 R CA -0.333 55.799 56.100 0.052 0.000 1.002 143 R CB 0.691 30.899 30.300 -0.153 0.000 1.136 143 R HN 0.583 nan 8.270 nan 0.000 0.509 144 L N 2.261 123.574 121.223 0.150 0.000 2.277 144 L HA 0.308 4.648 4.340 0.000 0.000 0.284 144 L C -0.090 176.869 176.870 0.149 0.000 1.028 144 L CA -0.462 54.486 54.840 0.180 0.000 0.835 144 L CB 1.805 44.028 42.059 0.273 0.000 1.215 144 L HN 0.482 nan 8.230 nan 0.000 0.425 145 S N 4.801 120.591 115.700 0.149 0.000 2.681 145 S HA 0.400 4.870 4.470 0.000 0.000 0.313 145 S C 0.245 175.023 174.600 0.295 0.000 1.137 145 S CA -0.413 57.885 58.200 0.163 0.000 1.045 145 S CB -0.228 63.039 63.200 0.112 0.000 1.208 145 S HN 0.361 nan 8.310 nan 0.000 0.523 146 I N 4.194 124.895 120.570 0.218 0.000 2.363 146 I HA 0.155 4.325 4.170 0.000 0.000 0.292 146 I C 0.251 176.501 176.117 0.221 0.000 1.075 146 I CA -0.369 61.073 61.300 0.238 0.000 1.333 146 I CB 0.148 38.241 38.000 0.154 0.000 1.415 146 I HN 0.475 nan 8.210 nan 0.000 0.502 147 H N 7.766 126.934 119.070 0.164 0.000 2.511 147 H HA 0.235 4.791 4.556 0.000 0.000 0.346 147 H C -1.841 173.548 175.328 0.102 0.000 1.128 147 H CA -1.918 54.235 56.048 0.175 0.000 1.342 147 H CB 0.614 30.583 29.762 0.344 0.000 1.470 147 H HN 0.361 nan 8.280 nan 0.000 0.546 148 P HA 0.051 nan 4.420 nan 0.000 0.228 148 P C -0.790 176.566 177.300 0.094 0.000 1.748 148 P CA 0.271 63.430 63.100 0.098 0.000 0.909 148 P CB -0.015 31.727 31.700 0.071 0.000 1.882 149 V N 0.662 120.626 119.914 0.084 0.000 2.925 149 V HA 0.426 4.547 4.120 0.000 0.000 0.311 149 V C -1.096 174.973 176.094 -0.042 0.000 1.104 149 V CA -1.009 61.304 62.300 0.021 0.000 0.954 149 V CB 3.118 34.957 31.823 0.026 0.000 1.022 149 V HN -0.199 nan 8.190 nan 0.000 0.427 150 V N 7.554 127.444 119.914 -0.039 0.000 2.304 150 V HA 0.338 4.458 4.120 0.000 0.000 0.278 150 V C 0.904 176.971 176.094 -0.046 0.000 1.018 150 V CA -0.196 62.089 62.300 -0.025 0.000 0.814 150 V CB 1.255 33.081 31.823 0.004 0.000 1.021 150 V HN 0.851 nan 8.190 nan 0.000 0.440 151 L N 3.352 124.532 121.223 -0.072 0.000 2.291 151 L HA 0.105 4.445 4.340 0.000 0.000 0.214 151 L C 2.124 178.932 176.870 -0.105 0.000 1.120 151 L CA 1.473 56.224 54.840 -0.148 0.000 0.799 151 L CB -0.304 41.575 42.059 -0.301 0.000 0.925 151 L HN 0.986 nan 8.230 nan 0.000 0.446 152 G N 0.626 109.440 108.800 0.023 0.000 2.458 152 G HA2 -0.319 3.641 3.960 0.000 0.000 0.237 152 G HA3 -0.319 3.641 3.960 0.000 0.000 0.237 152 G C 0.262 175.114 174.900 -0.080 0.000 1.113 152 G CA 0.596 45.706 45.100 0.016 0.000 0.655 152 G HN 0.550 nan 8.290 nan 0.000 0.513 153 E N -1.628 118.314 120.200 -0.430 0.000 2.416 153 E HA 0.635 4.985 4.350 0.000 0.000 0.280 153 E C -0.035 175.837 176.600 -1.214 0.000 1.055 153 E CA -0.376 55.550 56.400 -0.790 0.000 0.825 153 E CB 1.477 30.977 29.700 -0.333 0.000 1.312 153 E HN 1.777 nan 8.360 nan 0.000 0.452 154 G N 0.711 108.802 108.800 -1.181 0.000 2.368 154 G HA2 0.168 4.128 3.960 0.000 0.000 0.269 154 G HA3 0.168 4.128 3.960 0.000 0.000 0.269 154 G C -1.622 173.138 174.900 -0.233 0.000 1.291 154 G CA -1.032 43.642 45.100 -0.712 0.000 0.903 154 G HN 0.386 nan 8.290 nan 0.000 0.483 155 K N 2.331 122.770 120.400 0.065 0.000 2.268 155 K HA 0.430 4.750 4.320 0.000 0.000 0.276 155 K C -2.462 174.336 176.600 0.330 0.000 1.080 155 K CA -1.470 54.932 56.287 0.190 0.000 0.910 155 K CB 1.986 34.557 32.500 0.120 0.000 1.163 155 K HN 0.222 nan 8.250 nan 0.000 0.465 156 P HA -0.007 nan 4.420 nan 0.000 0.275 156 P C 0.378 177.667 177.300 -0.018 0.000 1.228 156 P CA -0.527 62.649 63.100 0.127 0.000 0.786 156 P CB 0.864 32.608 31.700 0.074 0.000 0.927 157 L N 2.634 123.761 121.223 -0.161 0.000 2.027 157 L HA 0.095 4.435 4.340 0.000 0.000 0.206 157 L C 0.419 176.973 176.870 -0.526 0.000 1.074 157 L CA 1.819 56.425 54.840 -0.389 0.000 0.745 157 L CB -0.790 40.917 42.059 -0.587 0.000 0.898 157 L HN 0.158 nan 8.230 nan 0.000 0.433 158 F N 0.528 120.463 119.950 -0.026 0.000 2.361 158 F HA 0.518 5.045 4.527 0.000 0.000 0.364 158 F C 0.096 175.877 175.800 -0.033 0.000 1.117 158 F CA -0.665 57.310 58.000 -0.043 0.000 1.071 158 F CB 0.908 39.852 39.000 -0.093 0.000 1.188 158 F HN -0.183 nan 8.300 nan 0.000 0.464 159 I N 3.174 123.829 120.570 0.141 0.000 2.775 159 I HA 0.267 4.438 4.170 0.000 0.000 0.295 159 I C -0.950 175.211 176.117 0.073 0.000 1.287 159 I CA -0.406 60.948 61.300 0.091 0.000 1.029 159 I CB 1.816 39.863 38.000 0.078 0.000 1.282 159 I HN 0.552 nan 8.210 nan 0.000 0.426 160 D N 4.008 124.440 120.400 0.054 0.000 2.800 160 D HA -0.120 4.520 4.640 0.000 0.000 0.232 160 D C -0.421 175.894 176.300 0.025 0.000 1.137 160 D CA 0.525 54.547 54.000 0.038 0.000 0.718 160 D CB -1.019 39.806 40.800 0.041 0.000 1.084 160 D HN 0.139 nan 8.370 nan 0.000 0.432 161 V N 1.109 121.035 119.914 0.021 0.000 2.488 161 V HA 0.029 4.149 4.120 0.000 0.000 0.277 161 V C 1.519 177.600 176.094 -0.023 0.000 1.046 161 V CA 0.094 62.390 62.300 -0.007 0.000 0.986 161 V CB 1.785 33.589 31.823 -0.032 0.000 0.989 161 V HN 0.001 nan 8.190 nan 0.000 0.475 162 K N 3.391 123.775 120.400 -0.027 0.000 2.211 162 K HA 0.107 4.428 4.320 0.000 0.000 0.201 162 K C 0.652 177.236 176.600 -0.026 0.000 1.052 162 K CA 0.726 57.000 56.287 -0.021 0.000 0.973 162 K CB 0.196 32.687 32.500 -0.015 0.000 0.766 162 K HN 0.898 nan 8.250 nan 0.000 0.466 163 Q N -0.401 119.376 119.800 -0.037 0.000 2.544 163 Q HA 0.459 4.799 4.340 0.000 0.000 0.291 163 Q C -0.892 175.071 176.000 -0.063 0.000 1.068 163 Q CA -1.005 54.776 55.803 -0.037 0.000 0.785 163 Q CB 1.482 30.210 28.738 -0.016 0.000 1.481 163 Q HN -0.192 nan 8.270 nan 0.000 0.430 164 R N 0.594 121.059 120.500 -0.058 0.000 2.570 164 R HA 0.212 4.552 4.340 0.000 0.000 0.277 164 R C -0.494 175.761 176.300 -0.074 0.000 1.039 164 R CA 0.322 56.371 56.100 -0.085 0.000 1.065 164 R CB 0.033 30.294 30.300 -0.066 0.000 0.964 164 R HN 0.458 nan 8.270 nan 0.000 0.428 165 I N 3.417 123.901 120.570 -0.143 0.000 2.328 165 I HA 0.129 4.299 4.170 0.000 0.000 0.287 165 I C -0.034 176.026 176.117 -0.094 0.000 1.012 165 I CA -0.455 60.778 61.300 -0.112 0.000 1.195 165 I CB 1.002 38.834 38.000 -0.279 0.000 1.350 165 I HN 0.414 nan 8.210 nan 0.000 0.464 166 N N 7.580 126.304 118.700 0.041 0.000 2.499 166 N HA 0.543 5.283 4.740 0.000 0.000 0.281 166 N C -0.705 174.861 175.510 0.093 0.000 1.098 166 N CA -0.244 52.817 53.050 0.018 0.000 0.979 166 N CB 1.975 40.479 38.487 0.028 0.000 1.121 166 N HN 0.368 nan 8.380 nan 0.000 0.466 167 L N 1.000 122.223 121.223 0.001 0.000 2.323 167 L HA 0.514 4.854 4.340 0.000 0.000 0.265 167 L C 0.241 177.188 176.870 0.129 0.000 1.012 167 L CA -0.831 54.053 54.840 0.073 0.000 0.820 167 L CB 1.587 43.548 42.059 -0.164 0.000 1.334 167 L HN 0.371 nan 8.230 nan 0.000 0.427 171 N N 0.529 119.109 118.700 -0.200 0.000 2.238 171 N HA 0.690 5.430 4.740 0.000 0.000 0.302 171 N C -1.457 173.956 175.510 -0.163 0.000 1.072 171 N CA 0.337 53.298 53.050 -0.148 0.000 0.792 171 N CB 2.581 41.007 38.487 -0.102 0.000 1.425 171 N HN 0.479 nan 8.380 nan 0.000 0.478 172 T N 2.263 116.742 114.554 -0.125 0.000 2.890 172 T HA 0.371 4.721 4.350 0.000 0.000 0.295 172 T C -0.453 174.181 174.700 -0.110 0.000 0.993 172 T CA -0.498 61.534 62.100 -0.112 0.000 0.979 172 T CB 1.252 70.059 68.868 -0.101 0.000 0.967 172 T HN 0.412 nan 8.240 nan 0.000 0.441 173 R N 2.346 122.779 120.500 -0.111 0.000 2.561 173 R HA 0.654 4.994 4.340 0.000 0.000 0.297 173 R C -0.498 175.629 176.300 -0.289 0.000 0.969 173 R CA -0.562 55.404 56.100 -0.223 0.000 0.879 173 R CB 1.209 31.375 30.300 -0.223 0.000 1.178 173 R HN 0.736 nan 8.270 nan 0.000 0.445 174 T N 0.502 114.813 114.554 -0.406 0.000 2.888 174 T HA 0.621 4.971 4.350 0.000 0.000 0.284 174 T C -0.501 173.867 174.700 -0.553 0.000 1.017 174 T CA -0.531 61.394 62.100 -0.293 0.000 1.022 174 T CB 0.988 69.776 68.868 -0.133 0.000 1.013 174 T HN 0.268 nan 8.240 nan 0.000 0.465 175 F N 0.430 120.356 119.950 -0.040 0.000 2.598 175 F HA 0.467 4.994 4.527 0.000 0.000 0.327 175 F C 1.943 177.725 175.800 -0.030 0.000 1.057 175 F CA -1.052 56.925 58.000 -0.037 0.000 0.957 175 F CB 1.867 40.837 39.000 -0.051 0.000 1.278 175 F HN 0.739 nan 8.300 nan 0.000 0.484 176 S N -0.941 114.858 115.700 0.165 0.000 2.419 176 S HA -0.206 4.264 4.470 0.000 0.000 0.235 176 S C 1.770 176.417 174.600 0.077 0.000 1.019 176 S CA 1.337 59.590 58.200 0.088 0.000 0.982 176 S CB -0.963 62.280 63.200 0.072 0.000 0.789 176 S HN 0.678 nan 8.310 nan 0.000 0.490 177 S N 0.848 116.604 115.700 0.093 0.000 2.474 177 S HA 0.328 4.799 4.470 0.000 0.000 0.235 177 S C 1.795 176.421 174.600 0.043 0.000 0.997 177 S CA 0.674 58.904 58.200 0.049 0.000 0.949 177 S CB -0.871 62.329 63.200 0.001 0.000 0.766 177 S HN 1.466 nan 8.310 nan 0.000 0.517 178 G N 0.169 109.007 108.800 0.062 0.000 2.175 178 G HA2 -0.236 3.724 3.960 0.000 0.000 0.244 178 G HA3 -0.236 3.724 3.960 0.000 0.000 0.244 178 G C 0.072 174.997 174.900 0.042 0.000 0.982 178 G CA -0.063 45.066 45.100 0.048 0.000 0.641 178 G HN 0.631 nan 8.290 nan 0.000 0.527 179 V N 0.978 120.908 119.914 0.027 0.000 2.655 179 V HA 0.432 4.552 4.120 0.000 0.000 0.300 179 V C 0.759 176.953 176.094 0.168 0.000 1.044 179 V CA 0.039 62.328 62.300 -0.020 0.000 1.095 179 V CB 1.672 33.340 31.823 -0.258 0.000 0.952 179 V HN 0.370 nan 8.190 nan 0.000 0.485 180 V N 5.247 125.231 119.914 0.116 0.000 2.407 180 V HA 0.354 4.474 4.120 0.000 0.000 0.291 180 V C -0.101 176.072 176.094 0.133 0.000 1.018 180 V CA -0.582 61.790 62.300 0.121 0.000 0.842 180 V CB 1.475 33.334 31.823 0.059 0.000 0.996 180 V HN 0.924 nan 8.190 nan 0.000 0.426 181 Q N 4.817 124.723 119.800 0.177 0.000 2.322 181 Q HA 0.607 4.947 4.340 0.000 0.000 0.256 181 Q C -1.191 174.819 176.000 0.016 0.000 0.960 181 Q CA -0.356 55.525 55.803 0.131 0.000 0.934 181 Q CB 1.058 29.924 28.738 0.214 0.000 1.200 181 Q HN 0.754 nan 8.270 nan 0.000 0.435 182 I N 3.873 124.426 120.570 -0.029 0.000 2.378 182 I HA 0.355 4.525 4.170 0.000 0.000 0.291 182 I C -0.636 175.325 176.117 -0.261 0.000 0.992 182 I CA -1.110 60.061 61.300 -0.216 0.000 1.154 182 I CB 1.875 39.692 38.000 -0.304 0.000 1.315 182 I HN 0.286 nan 8.210 nan 0.000 0.448 183 V N 6.552 126.271 119.914 -0.325 0.000 2.398 183 V HA 0.372 4.492 4.120 0.000 0.000 0.286 183 V C -0.913 174.981 176.094 -0.333 0.000 1.026 183 V CA -0.585 61.600 62.300 -0.192 0.000 0.868 183 V CB 1.012 32.780 31.823 -0.091 0.000 0.982 183 V HN 0.411 nan 8.190 nan 0.000 0.443 184 Y N 2.604 123.002 120.300 0.164 0.000 2.409 184 Y HA 0.531 5.081 4.550 0.000 0.000 0.343 184 Y C 0.382 176.508 175.900 0.377 0.000 0.973 184 Y CA -0.740 57.470 58.100 0.183 0.000 1.064 184 Y CB 1.521 40.097 38.460 0.194 0.000 1.207 184 Y HN 0.628 nan 8.280 nan 0.000 0.452 185 H N 1.308 120.599 119.070 0.368 0.000 2.473 185 H HA 0.132 4.688 4.556 0.000 0.000 0.327 185 H C -0.908 174.649 175.328 0.382 0.000 1.105 185 H CA -0.874 55.369 56.048 0.325 0.000 1.280 185 H CB 1.563 31.429 29.762 0.173 0.000 1.450 185 H HN 0.778 nan 8.280 nan 0.000 0.492 186 W N 0.000 121.528 121.300 0.380 0.000 2.388 186 W HA 0.000 4.660 4.660 0.000 0.000 0.303 186 W CA 0.000 57.503 57.345 0.263 0.000 1.226 186 W CB 0.000 29.662 29.460 0.337 0.000 1.126 186 W HN 0.000 nan 8.180 nan 0.000 0.535