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 1geg_1_D DATA FIRST_RESID 2 DATA SEQUENCE KKVALVTGAG QGIGKAIALR LVKDGFAVAI ADYNDATAKA VASEINQAGG DATA SEQUENCE HAVAVKVDVS DRDQVFAAVE QARKTLGGFD VIVNNAGVAP STPIESITPE DATA SEQUENCE IVDKVYNINV KGVIWGIQAA VEAFKKEGHG GKIINACSQA GHVGNPELAV DATA SEQUENCE YSSSKFAVRG LTQTAARDLA PLGITVNGYC PGIVKTPMWA EIDRQVSEAA DATA SEQUENCE GKPLGYGTAE FAKRITLGRL SEPEDVAACV SYLASPDSDY MTGQSLLIDG DATA SEQUENCE GMVFN 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.584 176.600 -0.027 0.000 0.988 2 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 2 K CB 0.000 32.483 32.500 -0.029 0.000 1.064 3 K N 2.381 122.700 120.400 -0.135 0.000 2.436 3 K HA 0.236 -2.427 4.320 -11.637 0.000 0.275 3 K C -0.053 176.608 176.600 0.101 0.000 0.999 3 K CA 0.141 56.355 56.287 -0.123 0.000 0.980 3 K CB 1.151 33.349 32.500 -0.504 0.000 0.919 3 K HN -0.102 nan 8.250 nan 0.000 0.484 4 V N 1.519 121.549 119.914 0.193 0.000 2.604 4 V HA 0.642 -2.220 4.120 -11.637 0.000 0.305 4 V C -0.314 175.775 176.094 -0.009 0.000 1.043 4 V CA -0.966 61.423 62.300 0.149 0.000 0.888 4 V CB 1.724 33.602 31.823 0.090 0.000 0.995 4 V HN 0.861 nan 8.190 nan 0.000 0.429 5 A N 4.623 127.383 122.820 -0.101 0.000 2.435 5 A HA 0.920 -1.743 4.320 -11.637 0.000 0.304 5 A C -1.391 176.048 177.584 -0.241 0.000 1.064 5 A CA -0.563 51.264 52.037 -0.351 0.000 0.727 5 A CB 1.732 20.391 19.000 -0.569 0.000 1.284 5 A HN 0.920 nan 8.150 nan 0.000 0.415 6 L N 2.463 123.551 121.223 -0.224 0.000 2.341 6 L HA 0.808 -1.835 4.340 -11.637 0.000 0.278 6 L C -1.545 175.303 176.870 -0.036 0.000 1.005 6 L CA -0.680 54.147 54.840 -0.021 0.000 0.818 6 L CB 1.866 44.050 42.059 0.207 0.000 1.259 6 L HN 0.454 nan 8.230 nan 0.000 0.418 7 V N 3.050 122.948 119.914 -0.027 0.000 2.444 7 V HA 0.417 -2.445 4.120 -11.637 0.000 0.294 7 V C 0.258 176.354 176.094 0.004 0.000 1.022 7 V CA -0.480 61.806 62.300 -0.024 0.000 0.850 7 V CB 1.815 33.608 31.823 -0.050 0.000 0.992 7 V HN 0.869 nan 8.190 nan 0.000 0.426 8 T N 0.728 115.289 114.554 0.012 0.000 2.913 8 T HA 0.556 -2.077 4.350 -11.637 0.000 0.287 8 T C 1.087 175.786 174.700 -0.001 0.000 1.008 8 T CA 0.364 62.468 62.100 0.006 0.000 1.067 8 T CB 1.398 70.265 68.868 -0.002 0.000 0.996 8 T HN 1.942 nan 8.240 nan 0.000 0.513 9 G N 0.903 109.694 108.800 -0.015 0.000 2.198 9 G HA2 -0.104 -3.126 3.960 -11.637 0.000 0.260 9 G HA3 -0.104 -3.126 3.960 -11.637 0.000 0.260 9 G C 0.774 175.681 174.900 0.011 0.000 1.025 9 G CA 0.046 45.136 45.100 -0.017 0.000 0.769 9 G HN 1.545 nan 8.290 nan 0.000 0.507 10 A N -0.277 122.552 122.820 0.015 0.000 2.238 10 A HA 0.531 -2.131 4.320 -11.637 0.000 0.208 10 A C 2.388 179.985 177.584 0.022 0.000 1.177 10 A CA 1.643 53.688 52.037 0.013 0.000 0.804 10 A CB -0.257 18.746 19.000 0.004 0.000 0.823 10 A HN 1.463 nan 8.150 nan 0.000 0.482 11 G N -0.395 108.427 108.800 0.036 0.000 2.484 11 G HA2 0.183 -2.839 3.960 -11.637 0.000 0.218 11 G HA3 0.183 -2.839 3.960 -11.637 0.000 0.218 11 G C 0.609 175.533 174.900 0.039 0.000 1.130 11 G CA 0.930 46.057 45.100 0.044 0.000 0.784 11 G HN 0.792 nan 8.290 nan 0.000 0.543 12 Q N -3.374 116.448 119.800 0.036 0.000 2.832 12 Q HA 0.491 -2.152 4.340 -11.637 0.000 0.322 12 Q C 0.615 176.632 176.000 0.029 0.000 0.842 12 Q CA -0.397 55.425 55.803 0.032 0.000 0.780 12 Q CB 0.407 29.169 28.738 0.039 0.000 1.411 12 Q HN 0.768 nan 8.270 nan 0.000 0.490 13 G N 0.902 109.719 108.800 0.029 0.000 2.652 13 G HA2 -0.368 -3.391 3.960 -11.637 0.000 0.318 13 G HA3 -0.368 -3.391 3.960 -11.637 0.000 0.318 13 G C 0.755 175.669 174.900 0.023 0.000 1.295 13 G CA 0.782 45.900 45.100 0.030 0.000 0.999 13 G HN 0.782 nan 8.290 nan 0.000 0.548 14 I N 1.689 122.280 120.570 0.033 0.000 2.226 14 I HA -0.075 -2.887 4.170 -11.637 0.000 0.245 14 I C 3.132 179.253 176.117 0.007 0.000 1.100 14 I CA 1.788 63.104 61.300 0.026 0.000 1.374 14 I CB -0.843 37.201 38.000 0.074 0.000 1.057 14 I HN 0.619 nan 8.210 nan 0.000 0.413 15 G N 0.928 109.742 108.800 0.025 0.000 2.440 15 G HA2 -0.310 -3.332 3.960 -11.637 0.000 0.218 15 G HA3 -0.310 -3.332 3.960 -11.637 0.000 0.218 15 G C 1.710 176.605 174.900 -0.009 0.000 1.154 15 G CA 0.967 46.073 45.100 0.010 0.000 0.767 15 G HN 0.331 nan 8.290 nan 0.000 0.552 16 K N 0.576 120.977 120.400 0.001 0.000 2.057 16 K HA 0.063 -2.600 4.320 -11.637 0.000 0.207 16 K C 2.779 179.371 176.600 -0.014 0.000 1.049 16 K CA 1.273 57.559 56.287 -0.002 0.000 0.931 16 K CB -0.333 32.173 32.500 0.009 0.000 0.714 16 K HN 0.200 nan 8.250 nan 0.000 0.440 17 A N 1.306 124.116 122.820 -0.017 0.000 1.933 17 A HA -0.127 -2.789 4.320 -11.637 0.000 0.218 17 A C 2.076 179.630 177.584 -0.050 0.000 1.175 17 A CA 1.414 53.434 52.037 -0.027 0.000 0.628 17 A CB -0.528 18.456 19.000 -0.027 0.000 0.814 17 A HN 0.360 nan 8.150 nan 0.000 0.444 18 I N -0.381 120.145 120.570 -0.074 0.000 2.179 18 I HA -0.275 -3.088 4.170 -11.637 0.000 0.242 18 I C 3.008 179.067 176.117 -0.097 0.000 1.088 18 I CA 1.009 62.240 61.300 -0.116 0.000 1.357 18 I CB -0.372 37.532 38.000 -0.159 0.000 1.051 18 I HN 0.366 nan 8.210 nan 0.000 0.409 19 A N 1.075 123.853 122.820 -0.070 0.000 1.883 19 A HA -0.192 -2.855 4.320 -11.637 0.000 0.217 19 A C 2.294 179.860 177.584 -0.031 0.000 1.186 19 A CA 1.555 53.558 52.037 -0.056 0.000 0.624 19 A CB -0.957 18.023 19.000 -0.033 0.000 0.822 19 A HN 0.393 nan 8.150 nan 0.000 0.444 20 L N -1.297 119.915 121.223 -0.019 0.000 2.083 20 L HA -0.177 -2.820 4.340 -11.637 0.000 0.209 20 L C 2.771 179.643 176.870 0.003 0.000 1.083 20 L CA 1.673 56.512 54.840 -0.001 0.000 0.752 20 L CB -0.481 41.578 42.059 -0.000 0.000 0.899 20 L HN 0.401 nan 8.230 nan 0.000 0.433 21 R N 0.578 121.070 120.500 -0.014 0.000 2.075 21 R HA -0.134 -2.776 4.340 -11.637 0.000 0.232 21 R C 2.036 178.349 176.300 0.022 0.000 1.126 21 R CA 1.488 57.585 56.100 -0.005 0.000 0.963 21 R CB -0.664 29.618 30.300 -0.030 0.000 0.858 21 R HN 0.086 nan 8.270 nan 0.000 0.435 22 L N -0.040 121.179 121.223 -0.007 0.000 2.083 22 L HA -0.082 -2.724 4.340 -11.637 0.000 0.209 22 L C 2.274 179.253 176.870 0.183 0.000 1.083 22 L CA 1.242 56.105 54.840 0.039 0.000 0.752 22 L CB -0.703 41.237 42.059 -0.198 0.000 0.899 22 L HN 0.049 nan 8.230 nan 0.000 0.433 23 V N -0.425 119.547 119.914 0.098 0.000 2.343 23 V HA -0.306 -3.169 4.120 -11.637 0.000 0.247 23 V C 2.575 178.723 176.094 0.090 0.000 1.051 23 V CA 1.838 64.201 62.300 0.104 0.000 1.036 23 V CB -0.557 31.303 31.823 0.062 0.000 0.654 23 V HN 0.495 nan 8.190 nan 0.000 0.451 24 K N -0.096 120.344 120.400 0.068 0.000 2.147 24 K HA -0.212 -2.874 4.320 -11.637 0.000 0.205 24 K C 1.549 178.183 176.600 0.056 0.000 1.049 24 K CA 1.717 58.033 56.287 0.049 0.000 0.936 24 K CB -0.175 32.345 32.500 0.034 0.000 0.722 24 K HN 0.426 nan 8.250 nan 0.000 0.446 25 D N -0.701 119.758 120.400 0.099 0.000 2.348 25 D HA -0.006 -2.349 4.640 -11.637 0.000 0.216 25 D C 1.045 177.361 176.300 0.026 0.000 0.970 25 D CA 1.235 55.295 54.000 0.100 0.000 0.889 25 D CB 0.571 41.499 40.800 0.213 0.000 0.912 25 D HN 0.560 nan 8.370 nan 0.000 0.524 26 G N -0.410 108.413 108.800 0.037 0.000 2.192 26 G HA2 -0.212 -3.235 3.960 -11.637 0.000 0.193 26 G HA3 -0.212 -3.235 3.960 -11.637 0.000 0.193 26 G C 0.080 174.919 174.900 -0.101 0.000 0.999 26 G CA -0.641 44.421 45.100 -0.063 0.000 0.659 26 G HN 0.193 nan 8.290 nan 0.000 0.503 27 F N 1.572 121.512 119.950 -0.017 0.000 2.382 27 F HA 0.671 -1.783 4.527 -11.635 0.000 0.331 27 F C 0.939 176.734 175.800 -0.007 0.000 1.121 27 F CA 0.166 58.152 58.000 -0.024 0.000 1.183 27 F CB 1.401 40.371 39.000 -0.050 0.000 1.207 27 F HN 0.256 nan 8.300 nan 0.000 0.555 28 A N 2.234 125.180 122.820 0.209 0.000 2.290 28 A HA 0.706 -1.957 4.320 -11.637 0.000 0.310 28 A C -0.988 176.629 177.584 0.056 0.000 1.202 28 A CA -0.525 51.571 52.037 0.097 0.000 0.837 28 A CB 0.564 19.609 19.000 0.075 0.000 1.139 28 A HN 0.530 nan 8.150 nan 0.000 0.509 29 V N 1.335 121.240 119.914 -0.014 0.000 2.735 29 V HA 0.689 -2.173 4.120 -11.637 0.000 0.310 29 V C 0.369 176.432 176.094 -0.051 0.000 1.061 29 V CA -0.469 61.811 62.300 -0.033 0.000 0.913 29 V CB 1.829 33.635 31.823 -0.029 0.000 1.005 29 V HN 1.172 nan 8.190 nan 0.000 0.428 30 A N 5.136 127.938 122.820 -0.030 0.000 2.252 30 A HA 0.703 -1.960 4.320 -11.637 0.000 0.309 30 A C -0.367 177.219 177.584 0.003 0.000 1.285 30 A CA -0.423 51.612 52.037 -0.002 0.000 0.900 30 A CB 0.086 19.116 19.000 0.050 0.000 1.157 30 A HN 0.621 nan 8.150 nan 0.000 0.536 31 I N 3.159 123.732 120.570 0.005 0.000 2.260 31 I HA 0.251 -2.562 4.170 -11.637 0.000 0.297 31 I C 0.824 176.957 176.117 0.026 0.000 1.143 31 I CA 0.136 61.444 61.300 0.012 0.000 1.271 31 I CB -0.240 37.769 38.000 0.014 0.000 1.461 31 I HN 0.638 nan 8.210 nan 0.000 0.530 32 A N 6.038 128.875 122.820 0.028 0.000 2.274 32 A HA 0.635 -2.028 4.320 -11.637 0.000 0.309 32 A C -0.161 177.446 177.584 0.039 0.000 1.226 32 A CA -0.297 51.763 52.037 0.038 0.000 0.853 32 A CB 0.972 19.995 19.000 0.038 0.000 1.146 32 A HN 0.690 nan 8.150 nan 0.000 0.518 33 D N 0.747 121.185 120.400 0.064 0.000 2.683 33 D HA 0.093 -2.249 4.640 -11.637 0.000 0.246 33 D C -0.178 176.234 176.300 0.187 0.000 1.238 33 D CA -0.277 53.776 54.000 0.089 0.000 0.759 33 D CB 0.927 41.786 40.800 0.099 0.000 1.349 33 D HN 0.604 nan 8.370 nan 0.000 0.426 34 Y N 0.681 120.999 120.300 0.030 0.000 2.490 34 Y HA 0.309 -2.122 4.550 -11.634 0.000 0.281 34 Y C 0.255 176.169 175.900 0.023 0.000 1.174 34 Y CA -0.512 57.605 58.100 0.029 0.000 1.295 34 Y CB 0.130 38.610 38.460 0.033 0.000 1.062 34 Y HN 0.073 nan 8.280 nan 0.000 0.522 35 N N 2.066 120.972 118.700 0.343 0.000 2.558 35 N HA 0.048 -2.194 4.740 -11.637 0.000 0.233 35 N C -0.484 175.077 175.510 0.084 0.000 1.038 35 N CA -0.266 52.858 53.050 0.123 0.000 0.934 35 N CB 0.669 39.248 38.487 0.154 0.000 1.175 35 N HN 0.155 nan 8.380 nan 0.000 0.512 36 D N 2.360 122.786 120.400 0.044 0.000 2.123 36 D HA -0.187 -2.529 4.640 -11.637 0.000 0.196 36 D C 1.913 178.231 176.300 0.031 0.000 0.992 36 D CA 1.380 55.403 54.000 0.037 0.000 0.833 36 D CB 0.003 40.816 40.800 0.020 0.000 0.954 36 D HN 0.638 nan 8.370 nan 0.000 0.455 37 A N 0.445 123.279 122.820 0.022 0.000 1.858 37 A HA -0.199 -2.861 4.320 -11.637 0.000 0.216 37 A C 2.377 179.978 177.584 0.028 0.000 1.190 37 A CA 2.793 54.842 52.037 0.020 0.000 0.617 37 A CB -1.326 17.681 19.000 0.012 0.000 0.827 37 A HN 0.403 nan 8.150 nan 0.000 0.443 38 T N -2.122 112.453 114.554 0.036 0.000 2.821 38 T HA 0.122 -2.511 4.350 -11.637 0.000 0.267 38 T C 1.961 176.685 174.700 0.040 0.000 1.046 38 T CA 1.612 63.735 62.100 0.039 0.000 1.139 38 T CB -0.602 68.295 68.868 0.049 0.000 0.871 38 T HN 0.578 nan 8.240 nan 0.000 0.454 39 A N 2.327 125.175 122.820 0.047 0.000 1.877 39 A HA -0.059 -2.722 4.320 -11.637 0.000 0.216 39 A C 2.440 180.044 177.584 0.034 0.000 1.186 39 A CA 1.667 53.730 52.037 0.043 0.000 0.620 39 A CB -0.612 18.419 19.000 0.053 0.000 0.822 39 A HN 0.573 nan 8.150 nan 0.000 0.443 40 K N -0.377 120.043 120.400 0.032 0.000 2.148 40 K HA 0.005 -2.657 4.320 -11.637 0.000 0.204 40 K C 2.245 178.860 176.600 0.026 0.000 1.050 40 K CA 0.958 57.262 56.287 0.028 0.000 0.942 40 K CB -0.272 32.244 32.500 0.026 0.000 0.724 40 K HN 0.448 nan 8.250 nan 0.000 0.446 41 A N 0.940 123.775 122.820 0.025 0.000 1.898 41 A HA -0.099 -2.762 4.320 -11.637 0.000 0.216 41 A C 2.331 179.929 177.584 0.023 0.000 1.181 41 A CA 1.227 53.278 52.037 0.023 0.000 0.620 41 A CB -0.495 18.518 19.000 0.022 0.000 0.819 41 A HN 0.056 nan 8.150 nan 0.000 0.442 42 V N -0.188 119.741 119.914 0.024 0.000 2.358 42 V HA -0.196 -3.058 4.120 -11.637 0.000 0.246 42 V C 3.045 179.153 176.094 0.022 0.000 1.047 42 V CA 1.796 64.109 62.300 0.022 0.000 1.035 42 V CB -1.188 30.647 31.823 0.020 0.000 0.658 42 V HN 0.594 nan 8.190 nan 0.000 0.452 43 A N -0.570 122.264 122.820 0.024 0.000 1.902 43 A HA -0.241 -2.903 4.320 -11.637 0.000 0.217 43 A C 2.565 180.168 177.584 0.032 0.000 1.181 43 A CA 2.263 54.315 52.037 0.025 0.000 0.623 43 A CB -0.766 18.248 19.000 0.024 0.000 0.818 43 A HN 0.485 nan 8.150 nan 0.000 0.443 44 S N -0.614 115.104 115.700 0.030 0.000 2.356 44 S HA -0.224 -2.737 4.470 -11.637 0.000 0.223 44 S C 2.052 176.670 174.600 0.030 0.000 1.032 44 S CA 1.682 59.900 58.200 0.031 0.000 1.005 44 S CB -0.372 62.843 63.200 0.026 0.000 0.867 44 S HN 0.695 nan 8.310 nan 0.000 0.449 45 E N 0.286 120.502 120.200 0.026 0.000 2.085 45 E HA -0.164 -2.796 4.350 -11.637 0.000 0.194 45 E C 2.002 178.619 176.600 0.028 0.000 0.994 45 E CA 1.643 58.058 56.400 0.024 0.000 0.801 45 E CB -0.301 29.411 29.700 0.021 0.000 0.743 45 E HN 0.673 nan 8.360 nan 0.000 0.453 46 I N 1.247 121.836 120.570 0.031 0.000 2.142 46 I HA -0.281 -3.094 4.170 -11.637 0.000 0.240 46 I C 2.239 178.386 176.117 0.050 0.000 1.078 46 I CA 0.981 62.304 61.300 0.039 0.000 1.343 46 I CB -0.454 37.570 38.000 0.039 0.000 1.046 46 I HN 0.164 nan 8.210 nan 0.000 0.405 47 N N 0.799 119.533 118.700 0.057 0.000 2.166 47 N HA -0.204 -2.447 4.740 -11.637 0.000 0.186 47 N C 1.821 177.358 175.510 0.046 0.000 1.019 47 N CA 1.280 54.370 53.050 0.067 0.000 0.856 47 N CB -0.326 38.207 38.487 0.076 0.000 0.993 47 N HN 0.519 nan 8.380 nan 0.000 0.426 48 Q N 0.105 119.926 119.800 0.036 0.000 2.224 48 Q HA 0.085 -2.558 4.340 -11.637 0.000 0.203 48 Q C 1.506 177.521 176.000 0.024 0.000 0.970 48 Q CA 1.088 56.907 55.803 0.027 0.000 0.865 48 Q CB 0.012 28.764 28.738 0.023 0.000 0.922 48 Q HN 0.348 nan 8.270 nan 0.000 0.445 49 A N -0.162 122.674 122.820 0.027 0.000 2.251 49 A HA 0.342 -2.320 4.320 -11.637 0.000 0.209 49 A C 1.440 179.038 177.584 0.024 0.000 1.187 49 A CA 0.756 52.806 52.037 0.023 0.000 0.823 49 A CB -0.032 18.982 19.000 0.024 0.000 0.846 49 A HN 0.438 nan 8.150 nan 0.000 0.486 50 G N -2.197 106.619 108.800 0.028 0.000 2.179 50 G HA2 -0.021 -3.044 3.960 -11.637 0.000 0.220 50 G HA3 -0.021 -3.044 3.960 -11.637 0.000 0.220 50 G C 0.738 175.661 174.900 0.039 0.000 0.990 50 G CA 0.167 45.282 45.100 0.025 0.000 0.646 50 G HN 1.276 nan 8.290 nan 0.000 0.517 51 G N -0.977 107.857 108.800 0.057 0.000 2.563 51 G HA2 0.534 -2.488 3.960 -11.637 0.000 0.283 51 G HA3 0.534 -2.488 3.960 -11.637 0.000 0.283 51 G C -0.595 174.395 174.900 0.151 0.000 1.309 51 G CA -0.051 45.101 45.100 0.087 0.000 1.022 51 G HN 0.751 nan 8.290 nan 0.000 0.501 52 H N -1.007 118.083 119.070 0.033 0.000 2.800 52 H HA 0.692 -1.734 4.556 -11.637 0.000 0.322 52 H C -0.455 174.899 175.328 0.044 0.000 0.979 52 H CA -0.126 55.944 56.048 0.036 0.000 1.277 52 H CB 0.855 30.639 29.762 0.036 0.000 1.484 52 H HN 0.702 nan 8.280 nan 0.000 0.512 53 A N 3.632 126.445 122.820 -0.013 0.000 2.594 53 A HA 0.736 -1.927 4.320 -11.637 0.000 0.291 53 A C -1.524 176.014 177.584 -0.075 0.000 1.105 53 A CA -0.387 51.594 52.037 -0.093 0.000 0.694 53 A CB 1.727 20.722 19.000 -0.008 0.000 1.291 53 A HN 0.633 nan 8.150 nan 0.000 0.410 54 V N 0.056 119.932 119.914 -0.064 0.000 2.851 54 V HA 0.748 -2.114 4.120 -11.637 0.000 0.307 54 V C -0.193 175.902 176.094 0.002 0.000 1.129 54 V CA 0.089 62.377 62.300 -0.020 0.000 0.932 54 V CB 1.695 33.502 31.823 -0.028 0.000 1.024 54 V HN 2.063 nan 8.190 nan 0.000 0.426 55 A N 5.582 128.412 122.820 0.018 0.000 2.331 55 A HA 0.805 -1.858 4.320 -11.637 0.000 0.283 55 A C -0.780 176.822 177.584 0.030 0.000 1.142 55 A CA -0.351 51.701 52.037 0.025 0.000 0.812 55 A CB 1.113 20.131 19.000 0.029 0.000 1.074 55 A HN 1.222 nan 8.150 nan 0.000 0.497 56 V N 3.193 123.129 119.914 0.036 0.000 2.525 56 V HA 0.309 -2.553 4.120 -11.637 0.000 0.299 56 V C 0.038 176.162 176.094 0.050 0.000 1.034 56 V CA -0.812 61.512 62.300 0.040 0.000 0.863 56 V CB 1.700 33.547 31.823 0.039 0.000 0.999 56 V HN 0.970 nan 8.190 nan 0.000 0.423 57 K N 3.713 124.144 120.400 0.052 0.000 2.297 57 K HA 0.693 -1.969 4.320 -11.637 0.000 0.286 57 K C -1.185 175.460 176.600 0.075 0.000 1.053 57 K CA -0.140 56.188 56.287 0.068 0.000 0.940 57 K CB 1.389 33.923 32.500 0.057 0.000 1.019 57 K HN 0.543 nan 8.250 nan 0.000 0.475 58 V N 3.629 123.604 119.914 0.102 0.000 2.950 58 V HA 0.192 -2.670 4.120 -11.637 0.000 0.295 58 V C -2.138 174.035 176.094 0.131 0.000 1.297 58 V CA -0.879 61.480 62.300 0.099 0.000 0.962 58 V CB 2.022 33.887 31.823 0.070 0.000 1.081 58 V HN 0.962 nan 8.190 nan 0.000 0.432 59 D N 4.549 125.033 120.400 0.140 0.000 2.412 59 D HA 0.281 -2.062 4.640 -11.637 0.000 0.224 59 D C 1.133 177.502 176.300 0.114 0.000 1.093 59 D CA 0.295 54.389 54.000 0.156 0.000 0.850 59 D CB 1.877 42.797 40.800 0.201 0.000 1.046 59 D HN 0.738 nan 8.370 nan 0.000 0.507 60 V N 2.391 122.343 119.914 0.063 0.000 2.867 60 V HA -0.167 -3.029 4.120 -11.637 0.000 0.260 60 V C 1.747 177.972 176.094 0.218 0.000 1.099 60 V CA 1.897 64.262 62.300 0.109 0.000 1.122 60 V CB -1.102 30.736 31.823 0.025 0.000 0.708 60 V HN 0.520 nan 8.190 nan 0.000 0.490 61 S N 0.023 115.835 115.700 0.185 0.000 2.481 61 S HA -0.070 -2.582 4.470 -11.637 0.000 0.231 61 S C 0.747 175.582 174.600 0.392 0.000 0.996 61 S CA 0.762 59.118 58.200 0.260 0.000 0.942 61 S CB -0.623 62.681 63.200 0.172 0.000 0.768 61 S HN 0.744 nan 8.310 nan 0.000 0.520 62 D N 0.967 121.521 120.400 0.257 0.000 2.317 62 D HA 0.329 -2.013 4.640 -11.637 0.000 0.234 62 D C 1.021 177.293 176.300 -0.047 0.000 1.112 62 D CA -0.643 53.419 54.000 0.103 0.000 0.840 62 D CB 1.009 41.843 40.800 0.057 0.000 1.078 62 D HN 0.073 nan 8.370 nan 0.000 0.486 63 R N 2.924 123.104 120.500 -0.534 0.000 2.096 63 R HA -0.180 -2.822 4.340 -11.637 0.000 0.240 63 R C 0.687 176.866 176.300 -0.201 0.000 1.139 63 R CA 1.762 57.343 56.100 -0.864 0.000 0.952 63 R CB 0.045 29.462 30.300 -1.472 0.000 0.854 63 R HN 0.569 nan 8.270 nan 0.000 0.436 64 D N 0.217 120.497 120.400 -0.200 0.000 2.117 64 D HA -0.173 -2.516 4.640 -11.637 0.000 0.197 64 D C 2.002 178.314 176.300 0.020 0.000 0.987 64 D CA 1.203 55.145 54.000 -0.096 0.000 0.829 64 D CB -0.210 40.516 40.800 -0.124 0.000 0.961 64 D HN 0.442 nan 8.370 nan 0.000 0.460 65 Q N 0.200 120.010 119.800 0.018 0.000 2.124 65 Q HA -0.083 -2.726 4.340 -11.637 0.000 0.202 65 Q C 2.394 178.436 176.000 0.071 0.000 0.977 65 Q CA 0.700 56.532 55.803 0.048 0.000 0.850 65 Q CB 0.136 28.908 28.738 0.057 0.000 0.901 65 Q HN 0.164 nan 8.270 nan 0.000 0.429 66 V N 0.129 120.102 119.914 0.099 0.000 2.358 66 V HA -0.226 -3.089 4.120 -11.637 0.000 0.246 66 V C 1.816 177.907 176.094 -0.005 0.000 1.047 66 V CA 1.617 63.959 62.300 0.069 0.000 1.035 66 V CB -0.546 31.357 31.823 0.133 0.000 0.658 66 V HN 0.248 nan 8.190 nan 0.000 0.452 67 F N 0.814 120.721 119.950 -0.070 0.000 2.134 67 F HA -0.152 -2.606 4.527 -11.636 0.000 0.299 67 F C 2.442 178.179 175.800 -0.106 0.000 1.097 67 F CA 1.575 59.511 58.000 -0.108 0.000 1.264 67 F CB -0.837 38.091 39.000 -0.119 0.000 1.001 67 F HN 0.090 nan 8.300 nan 0.000 0.479 68 A N -0.187 122.700 122.820 0.111 0.000 1.902 68 A HA -0.090 -2.753 4.320 -11.637 0.000 0.217 68 A C 2.388 179.976 177.584 0.007 0.000 1.181 68 A CA 1.756 53.818 52.037 0.041 0.000 0.623 68 A CB -1.306 17.713 19.000 0.032 0.000 0.818 68 A HN 0.320 nan 8.150 nan 0.000 0.443 69 A N -0.622 122.201 122.820 0.005 0.000 1.902 69 A HA 0.010 -2.653 4.320 -11.637 0.000 0.217 69 A C 2.229 179.793 177.584 -0.033 0.000 1.181 69 A CA 1.754 53.792 52.037 0.001 0.000 0.623 69 A CB -0.920 18.091 19.000 0.019 0.000 0.818 69 A HN 0.381 nan 8.150 nan 0.000 0.443 70 V N 0.275 120.116 119.914 -0.122 0.000 2.343 70 V HA -0.199 -3.061 4.120 -11.637 0.000 0.247 70 V C 2.557 178.473 176.094 -0.297 0.000 1.051 70 V CA 2.096 64.218 62.300 -0.296 0.000 1.036 70 V CB -0.667 30.810 31.823 -0.577 0.000 0.654 70 V HN 0.505 nan 8.190 nan 0.000 0.451 71 E N -0.217 119.869 120.200 -0.189 0.000 2.106 71 E HA -0.246 -2.878 4.350 -11.637 0.000 0.192 71 E C 2.179 178.752 176.600 -0.045 0.000 0.984 71 E CA 1.262 57.591 56.400 -0.118 0.000 0.806 71 E CB -0.221 29.445 29.700 -0.056 0.000 0.750 71 E HN 0.737 nan 8.360 nan 0.000 0.458 72 Q N 0.361 120.149 119.800 -0.019 0.000 2.079 72 Q HA -0.108 -2.751 4.340 -11.637 0.000 0.200 72 Q C 2.025 178.046 176.000 0.035 0.000 0.974 72 Q CA 1.471 57.282 55.803 0.012 0.000 0.840 72 Q CB -0.036 28.712 28.738 0.018 0.000 0.898 72 Q HN 0.194 nan 8.270 nan 0.000 0.430 73 A N 1.116 123.968 122.820 0.053 0.000 1.873 73 A HA -0.196 -2.858 4.320 -11.637 0.000 0.215 73 A C 2.121 179.802 177.584 0.162 0.000 1.186 73 A CA 1.460 53.568 52.037 0.119 0.000 0.616 73 A CB -0.638 18.495 19.000 0.222 0.000 0.823 73 A HN 0.420 nan 8.150 nan 0.000 0.442 74 R N -0.094 120.494 120.500 0.147 0.000 2.091 74 R HA -0.151 -2.793 4.340 -11.637 0.000 0.238 74 R C 2.087 178.454 176.300 0.111 0.000 1.136 74 R CA 1.940 58.139 56.100 0.164 0.000 0.959 74 R CB -0.186 30.125 30.300 0.019 0.000 0.856 74 R HN 0.538 nan 8.270 nan 0.000 0.437 75 K N -1.120 119.319 120.400 0.066 0.000 2.044 75 K HA -0.016 -2.678 4.320 -11.637 0.000 0.204 75 K C 2.081 178.724 176.600 0.072 0.000 1.049 75 K CA 1.730 58.053 56.287 0.059 0.000 0.945 75 K CB -0.044 32.478 32.500 0.037 0.000 0.724 75 K HN 0.158 nan 8.250 nan 0.000 0.440 76 T N 2.057 116.653 114.554 0.069 0.000 2.777 76 T HA -0.039 -2.671 4.350 -11.637 0.000 0.266 76 T C 1.733 176.494 174.700 0.102 0.000 1.040 76 T CA 1.001 63.146 62.100 0.075 0.000 1.141 76 T CB -0.040 68.860 68.868 0.054 0.000 0.868 76 T HN 0.097 nan 8.240 nan 0.000 0.444 77 L N 0.229 121.503 121.223 0.085 0.000 2.558 77 L HA 0.296 -2.346 4.340 -11.637 0.000 0.225 77 L C 1.800 178.757 176.870 0.146 0.000 1.128 77 L CA 0.247 55.142 54.840 0.091 0.000 0.868 77 L CB -0.412 41.654 42.059 0.012 0.000 1.006 77 L HN 0.474 nan 8.230 nan 0.000 0.454 78 G N 0.396 109.277 108.800 0.135 0.000 2.176 78 G HA2 -0.090 -3.112 3.960 -11.637 0.000 0.252 78 G HA3 -0.090 -3.112 3.960 -11.637 0.000 0.252 78 G C 0.350 175.338 174.900 0.147 0.000 1.024 78 G CA 0.057 45.234 45.100 0.128 0.000 0.755 78 G HN 0.721 nan 8.290 nan 0.000 0.507 79 G N -1.909 107.003 108.800 0.187 0.000 2.315 79 G HA2 0.632 -2.391 3.960 -11.637 0.000 0.294 79 G HA3 0.632 -2.391 3.960 -11.637 0.000 0.294 79 G C -1.569 173.549 174.900 0.363 0.000 1.300 79 G CA -0.040 45.209 45.100 0.248 0.000 0.843 79 G HN 1.435 nan 8.290 nan 0.000 0.527 80 F N 0.944 121.041 119.950 0.244 0.000 2.881 80 F HA 0.458 -1.999 4.527 -11.639 0.000 0.348 80 F C -0.474 175.628 175.800 0.504 0.000 1.240 80 F CA -0.737 57.430 58.000 0.278 0.000 1.130 80 F CB 1.779 40.879 39.000 0.166 0.000 1.417 80 F HN 0.441 nan 8.300 nan 0.000 0.585 81 D N 3.164 123.615 120.400 0.084 0.000 2.473 81 D HA 0.261 -2.081 4.640 -11.637 0.000 0.242 81 D C -0.552 175.806 176.300 0.096 0.000 1.106 81 D CA 0.652 54.754 54.000 0.170 0.000 0.854 81 D CB 1.957 42.812 40.800 0.092 0.000 1.192 81 D HN 0.125 nan 8.370 nan 0.000 0.503 82 V N 1.790 121.624 119.914 -0.134 0.000 2.851 82 V HA 0.417 -2.446 4.120 -11.637 0.000 0.307 82 V C -0.950 174.980 176.094 -0.273 0.000 1.129 82 V CA -0.844 61.388 62.300 -0.113 0.000 0.932 82 V CB 3.282 34.959 31.823 -0.244 0.000 1.024 82 V HN -0.020 nan 8.190 nan 0.000 0.426 83 I N 3.668 124.227 120.570 -0.018 0.000 2.545 83 I HA 0.708 -2.105 4.170 -11.637 0.000 0.292 83 I C -1.304 174.822 176.117 0.015 0.000 1.040 83 I CA -0.749 60.562 61.300 0.018 0.000 1.068 83 I CB 2.099 40.214 38.000 0.192 0.000 1.251 83 I HN 0.422 nan 8.210 nan 0.000 0.424 84 V N 6.812 126.726 119.914 -0.000 0.000 2.325 84 V HA 0.347 -2.516 4.120 -11.637 0.000 0.280 84 V C -0.319 175.806 176.094 0.052 0.000 1.016 84 V CA -0.804 61.517 62.300 0.036 0.000 0.818 84 V CB 1.083 32.904 31.823 -0.003 0.000 1.019 84 V HN 0.625 nan 8.190 nan 0.000 0.434 85 N N 3.854 122.581 118.700 0.045 0.000 2.807 85 N HA 0.077 -2.166 4.740 -11.637 0.000 0.259 85 N C 0.817 176.328 175.510 0.001 0.000 1.149 85 N CA 0.103 53.154 53.050 0.003 0.000 1.042 85 N CB 0.719 39.184 38.487 -0.037 0.000 1.367 85 N HN 0.758 nan 8.380 nan 0.000 0.516 86 N N 1.159 119.883 118.700 0.040 0.000 2.454 86 N HA 0.037 -2.205 4.740 -11.637 0.000 0.177 86 N C 0.283 175.802 175.510 0.016 0.000 1.049 86 N CA -0.165 52.931 53.050 0.076 0.000 0.887 86 N CB 0.282 38.858 38.487 0.150 0.000 1.095 86 N HN 0.374 nan 8.380 nan 0.000 0.446 87 A N -0.195 122.613 122.820 -0.019 0.000 2.565 87 A HA 0.499 -2.164 4.320 -11.637 0.000 0.237 87 A C 0.592 178.138 177.584 -0.063 0.000 1.053 87 A CA 0.738 52.739 52.037 -0.060 0.000 0.755 87 A CB -0.512 18.422 19.000 -0.109 0.000 0.980 87 A HN 0.468 nan 8.150 nan 0.000 0.506 88 G N -0.384 108.385 108.800 -0.051 0.000 2.601 88 G HA2 0.656 -2.367 3.960 -11.637 0.000 0.291 88 G HA3 0.656 -2.367 3.960 -11.637 0.000 0.291 88 G C -0.943 173.964 174.900 0.011 0.000 1.456 88 G CA 0.123 45.215 45.100 -0.015 0.000 0.804 88 G HN 1.972 nan 8.290 nan 0.000 0.499 89 V N -2.866 117.080 119.914 0.054 0.000 2.914 89 V HA 0.971 -1.892 4.120 -11.637 0.000 0.314 89 V C 0.100 176.250 176.094 0.093 0.000 1.084 89 V CA -0.686 61.643 62.300 0.048 0.000 0.963 89 V CB 1.719 33.569 31.823 0.045 0.000 1.025 89 V HN 2.200 nan 8.190 nan 0.000 0.432 90 A N 3.428 126.218 122.820 -0.050 0.000 3.300 90 A HA 0.739 -1.924 4.320 -11.637 0.000 0.300 90 A C -2.542 174.919 177.584 -0.205 0.000 1.099 90 A CA -1.076 50.812 52.037 -0.249 0.000 0.846 90 A CB 0.318 18.811 19.000 -0.845 0.000 1.255 90 A HN 0.765 nan 8.150 nan 0.000 0.519 91 P HA 0.311 nan 4.420 nan 0.000 0.282 91 P C 0.186 177.463 177.300 -0.038 0.000 1.249 91 P CA 0.089 63.157 63.100 -0.053 0.000 0.806 91 P CB 1.521 33.222 31.700 0.003 0.000 0.984 92 S N 0.733 116.395 115.700 -0.062 0.000 2.565 92 S HA 0.445 -2.067 4.470 -11.637 0.000 0.276 92 S C 0.172 174.786 174.600 0.023 0.000 1.326 92 S CA -0.340 57.848 58.200 -0.020 0.000 1.045 92 S CB -0.132 63.041 63.200 -0.046 0.000 0.918 92 S HN 0.601 nan 8.310 nan 0.000 0.505 93 T N -0.403 114.186 114.554 0.058 0.000 3.077 93 T HA 0.471 -2.161 4.350 -11.637 0.000 0.359 93 T C -3.197 171.536 174.700 0.055 0.000 1.108 93 T CA -1.824 60.309 62.100 0.055 0.000 1.170 93 T CB 0.606 69.516 68.868 0.070 0.000 1.045 93 T HN 0.373 nan 8.240 nan 0.000 0.505 94 P HA 0.190 nan 4.420 nan 0.000 0.261 94 P C 1.248 178.569 177.300 0.034 0.000 1.183 94 P CA -0.274 62.852 63.100 0.042 0.000 0.761 94 P CB 0.467 32.187 31.700 0.033 0.000 0.785 95 I N 3.055 123.646 120.570 0.034 0.000 2.145 95 I HA -0.312 -3.124 4.170 -11.637 0.000 0.244 95 I C 2.267 178.393 176.117 0.014 0.000 1.075 95 I CA 1.655 62.969 61.300 0.024 0.000 1.332 95 I CB -0.512 37.500 38.000 0.020 0.000 1.033 95 I HN 0.524 nan 8.210 nan 0.000 0.410 96 E N 1.064 121.272 120.200 0.014 0.000 2.265 96 E HA -0.201 -2.834 4.350 -11.637 0.000 0.196 96 E C 1.725 178.329 176.600 0.007 0.000 0.996 96 E CA 1.698 58.103 56.400 0.008 0.000 0.832 96 E CB -0.373 29.331 29.700 0.008 0.000 0.756 96 E HN 0.584 nan 8.360 nan 0.000 0.491 97 S N 0.266 115.972 115.700 0.010 0.000 2.557 97 S HA 0.255 -2.258 4.470 -11.637 0.000 0.223 97 S C 0.904 175.509 174.600 0.008 0.000 0.969 97 S CA -0.652 57.553 58.200 0.008 0.000 0.927 97 S CB -0.500 62.705 63.200 0.010 0.000 0.806 97 S HN 0.122 nan 8.310 nan 0.000 0.489 98 I N 3.810 124.385 120.570 0.008 0.000 2.618 98 I HA 0.134 -2.678 4.170 -11.637 0.000 0.284 98 I C 0.893 177.007 176.117 -0.005 0.000 1.146 98 I CA 0.209 61.512 61.300 0.005 0.000 1.425 98 I CB 0.720 38.721 38.000 0.003 0.000 1.383 98 I HN 0.344 nan 8.210 nan 0.000 0.562 99 T N 2.715 117.266 114.554 -0.005 0.000 2.942 99 T HA 0.423 -2.210 4.350 -11.637 0.000 0.289 99 T C -2.135 172.553 174.700 -0.020 0.000 1.044 99 T CA -1.948 60.146 62.100 -0.010 0.000 1.023 99 T CB 1.951 70.817 68.868 -0.003 0.000 1.123 99 T HN 0.210 nan 8.240 nan 0.000 0.512 100 P HA -0.021 nan 4.420 nan 0.000 0.217 100 P C 1.122 178.409 177.300 -0.022 0.000 1.150 100 P CA 0.946 64.025 63.100 -0.034 0.000 0.832 100 P CB 0.087 31.772 31.700 -0.026 0.000 0.787 101 E N -0.537 119.660 120.200 -0.005 0.000 2.077 101 E HA -0.147 -2.779 4.350 -11.637 0.000 0.193 101 E C 1.994 178.606 176.600 0.019 0.000 0.989 101 E CA 1.033 57.438 56.400 0.009 0.000 0.800 101 E CB -1.042 28.666 29.700 0.013 0.000 0.746 101 E HN 0.264 nan 8.360 nan 0.000 0.452 102 I N 0.006 120.586 120.570 0.017 0.000 2.226 102 I HA -0.247 -3.059 4.170 -11.637 0.000 0.245 102 I C 2.069 178.213 176.117 0.045 0.000 1.100 102 I CA 0.733 62.054 61.300 0.034 0.000 1.374 102 I CB -0.278 37.740 38.000 0.031 0.000 1.057 102 I HN 0.005 nan 8.210 nan 0.000 0.413 103 V N 0.834 120.747 119.914 -0.003 0.000 2.295 103 V HA -0.300 -3.163 4.120 -11.637 0.000 0.246 103 V C 2.119 178.209 176.094 -0.007 0.000 1.049 103 V CA 2.027 64.290 62.300 -0.062 0.000 1.024 103 V CB -0.697 30.996 31.823 -0.217 0.000 0.648 103 V HN 0.397 nan 8.190 nan 0.000 0.447 104 D N -0.067 120.331 120.400 -0.004 0.000 2.104 104 D HA -0.202 -2.544 4.640 -11.637 0.000 0.194 104 D C 2.147 178.506 176.300 0.098 0.000 0.994 104 D CA 1.623 55.649 54.000 0.044 0.000 0.830 104 D CB -0.252 40.566 40.800 0.031 0.000 0.959 104 D HN 0.449 nan 8.370 nan 0.000 0.452 105 K N 0.772 121.225 120.400 0.088 0.000 2.032 105 K HA -0.130 -2.792 4.320 -11.637 0.000 0.209 105 K C 2.015 178.686 176.600 0.118 0.000 1.048 105 K CA 1.077 57.422 56.287 0.096 0.000 0.927 105 K CB -0.013 32.535 32.500 0.080 0.000 0.712 105 K HN -0.053 nan 8.250 nan 0.000 0.441 106 V N 0.363 120.371 119.914 0.156 0.000 2.323 106 V HA -0.214 -3.076 4.120 -11.637 0.000 0.244 106 V C 2.085 178.277 176.094 0.165 0.000 1.041 106 V CA 1.576 63.981 62.300 0.175 0.000 1.025 106 V CB -0.639 31.329 31.823 0.242 0.000 0.656 106 V HN 0.291 nan 8.190 nan 0.000 0.451 107 Y N 0.974 121.273 120.300 -0.002 0.000 2.293 107 Y HA -0.095 -2.522 4.550 -11.629 0.000 0.291 107 Y C 2.524 178.398 175.900 -0.043 0.000 1.137 107 Y CA 1.037 59.118 58.100 -0.032 0.000 1.202 107 Y CB -0.621 37.821 38.460 -0.029 0.000 0.990 107 Y HN 0.300 nan 8.280 nan 0.000 0.537 108 N N -0.076 118.709 118.700 0.141 0.000 2.223 108 N HA -0.125 -2.368 4.740 -11.637 0.000 0.185 108 N C 1.765 177.296 175.510 0.035 0.000 1.016 108 N CA 1.336 54.441 53.050 0.093 0.000 0.863 108 N CB -0.205 38.356 38.487 0.123 0.000 0.983 108 N HN 0.365 nan 8.380 nan 0.000 0.429 109 I N 0.393 120.974 120.570 0.018 0.000 2.499 109 I HA -0.080 -2.892 4.170 -11.637 0.000 0.243 109 I C 1.362 177.424 176.117 -0.091 0.000 1.085 109 I CA 0.512 61.797 61.300 -0.025 0.000 1.422 109 I CB -0.102 37.886 38.000 -0.020 0.000 1.165 109 I HN -0.041 nan 8.210 nan 0.000 0.440 110 N N 0.515 119.151 118.700 -0.106 0.000 2.188 110 N HA -0.101 -2.343 4.740 -11.637 0.000 0.184 110 N C 1.665 177.022 175.510 -0.255 0.000 1.018 110 N CA 1.179 54.124 53.050 -0.175 0.000 0.858 110 N CB -0.201 38.166 38.487 -0.200 0.000 0.989 110 N HN 0.164 nan 8.380 nan 0.000 0.426 111 V N 0.522 120.263 119.914 -0.288 0.000 2.490 111 V HA 0.047 -2.816 4.120 -11.637 0.000 0.238 111 V C 1.953 177.821 176.094 -0.375 0.000 1.056 111 V CA 0.810 62.918 62.300 -0.321 0.000 1.075 111 V CB -0.270 31.355 31.823 -0.330 0.000 0.746 111 V HN 0.108 nan 8.190 nan 0.000 0.479 112 K N 0.880 121.044 120.400 -0.394 0.000 2.097 112 K HA -0.098 -2.761 4.320 -11.637 0.000 0.206 112 K C 2.188 178.159 176.600 -1.048 0.000 1.049 112 K CA 1.519 57.326 56.287 -0.800 0.000 0.933 112 K CB -0.660 31.573 32.500 -0.446 0.000 0.717 112 K HN 0.526 nan 8.250 nan 0.000 0.442 113 G N 0.946 109.462 108.800 -0.473 0.000 2.442 113 G HA2 -0.229 -3.252 3.960 -11.637 0.000 0.219 113 G HA3 -0.229 -3.252 3.960 -11.637 0.000 0.219 113 G C 1.545 176.298 174.900 -0.246 0.000 1.141 113 G CA 0.750 45.698 45.100 -0.253 0.000 0.763 113 G HN 0.109 nan 8.290 nan 0.000 0.554 114 V N 1.025 120.768 119.914 -0.284 0.000 2.379 114 V HA -0.092 -2.954 4.120 -11.637 0.000 0.245 114 V C 2.782 178.745 176.094 -0.220 0.000 1.044 114 V CA 1.314 63.487 62.300 -0.211 0.000 1.036 114 V CB -0.298 31.400 31.823 -0.208 0.000 0.664 114 V HN 0.401 nan 8.190 nan 0.000 0.453 115 I N -1.010 119.330 120.570 -0.383 0.000 2.163 115 I HA -0.295 -3.108 4.170 -11.637 0.000 0.243 115 I C 2.462 178.560 176.117 -0.031 0.000 1.085 115 I CA 2.197 63.306 61.300 -0.318 0.000 1.347 115 I CB -0.420 37.211 38.000 -0.615 0.000 1.044 115 I HN 0.384 nan 8.210 nan 0.000 0.408 116 W N 0.706 122.005 121.300 -0.001 0.000 2.363 116 W HA -0.100 -2.416 4.660 -11.627 0.000 0.296 116 W C 2.594 179.025 176.519 -0.147 0.000 1.212 116 W CA 0.304 57.649 57.345 0.001 0.000 1.260 116 W CB -0.805 28.680 29.460 0.043 0.000 1.131 116 W HN 0.140 nan 8.180 nan 0.000 0.530 117 G N 1.132 109.971 108.800 0.066 0.000 2.418 117 G HA2 -0.238 -3.260 3.960 -11.637 0.000 0.217 117 G HA3 -0.238 -3.260 3.960 -11.637 0.000 0.217 117 G C 1.356 176.202 174.900 -0.090 0.000 1.158 117 G CA 1.129 46.201 45.100 -0.046 0.000 0.771 117 G HN 0.201 nan 8.290 nan 0.000 0.545 118 I N 0.361 120.904 120.570 -0.045 0.000 2.127 118 I HA -0.256 -3.068 4.170 -11.637 0.000 0.241 118 I C 3.090 179.170 176.117 -0.061 0.000 1.075 118 I CA 1.422 62.704 61.300 -0.029 0.000 1.334 118 I CB -0.338 37.659 38.000 -0.004 0.000 1.040 118 I HN 0.243 nan 8.210 nan 0.000 0.405 119 Q N 0.555 120.344 119.800 -0.019 0.000 2.061 119 Q HA -0.223 -2.866 4.340 -11.637 0.000 0.204 119 Q C 2.462 178.268 176.000 -0.323 0.000 0.984 119 Q CA 1.873 57.675 55.803 -0.001 0.000 0.846 119 Q CB -0.374 28.532 28.738 0.280 0.000 0.902 119 Q HN 0.599 nan 8.270 nan 0.000 0.421 120 A N 1.157 123.500 122.820 -0.794 0.000 1.902 120 A HA -0.124 -2.786 4.320 -11.637 0.000 0.217 120 A C 2.316 179.466 177.584 -0.723 0.000 1.181 120 A CA 1.634 52.947 52.037 -1.207 0.000 0.623 120 A CB -0.791 17.516 19.000 -1.156 0.000 0.818 120 A HN 0.405 nan 8.150 nan 0.000 0.443 121 A N -0.637 121.846 122.820 -0.562 0.000 1.930 121 A HA 0.028 -2.634 4.320 -11.637 0.000 0.217 121 A C 2.218 179.301 177.584 -0.835 0.000 1.175 121 A CA 1.672 53.279 52.037 -0.715 0.000 0.627 121 A CB -0.891 17.866 19.000 -0.405 0.000 0.815 121 A HN 0.369 nan 8.150 nan 0.000 0.443 122 V N 0.367 120.069 119.914 -0.352 0.000 2.332 122 V HA -0.271 -3.134 4.120 -11.637 0.000 0.248 122 V C 2.456 178.500 176.094 -0.083 0.000 1.055 122 V CA 2.288 64.538 62.300 -0.083 0.000 1.038 122 V CB -0.760 31.078 31.823 0.027 0.000 0.651 122 V HN 0.614 nan 8.190 nan 0.000 0.450 123 E N 0.034 120.154 120.200 -0.134 0.000 2.106 123 E HA -0.159 -2.791 4.350 -11.637 0.000 0.192 123 E C 2.338 178.858 176.600 -0.133 0.000 0.984 123 E CA 1.233 57.596 56.400 -0.062 0.000 0.806 123 E CB -0.259 29.468 29.700 0.044 0.000 0.750 123 E HN 0.606 nan 8.360 nan 0.000 0.458 124 A N 1.140 123.765 122.820 -0.325 0.000 1.877 124 A HA -0.143 -2.806 4.320 -11.637 0.000 0.216 124 A C 1.991 179.534 177.584 -0.068 0.000 1.186 124 A CA 1.048 52.886 52.037 -0.333 0.000 0.620 124 A CB -0.957 17.560 19.000 -0.806 0.000 0.822 124 A HN 0.198 nan 8.150 nan 0.000 0.443 125 F N -0.004 119.949 119.950 0.006 0.000 2.126 125 F HA -0.211 -2.669 4.527 -11.641 0.000 0.299 125 F C 2.463 178.183 175.800 -0.133 0.000 1.096 125 F CA 1.505 59.489 58.000 -0.027 0.000 1.255 125 F CB -0.111 38.943 39.000 0.091 0.000 0.997 125 F HN 0.196 nan 8.300 nan 0.000 0.479 126 K N 1.277 121.751 120.400 0.125 0.000 2.063 126 K HA -0.209 -2.871 4.320 -11.637 0.000 0.208 126 K C 1.793 178.393 176.600 -0.000 0.000 1.048 126 K CA 1.544 57.863 56.287 0.053 0.000 0.928 126 K CB -0.114 32.415 32.500 0.049 0.000 0.713 126 K HN 0.201 nan 8.250 nan 0.000 0.442 127 K N 0.100 120.491 120.400 -0.015 0.000 2.288 127 K HA -0.062 -2.725 4.320 -11.637 0.000 0.201 127 K C 1.511 178.090 176.600 -0.036 0.000 1.048 127 K CA 0.765 57.039 56.287 -0.022 0.000 0.956 127 K CB 0.204 32.689 32.500 -0.025 0.000 0.746 127 K HN 0.150 nan 8.250 nan 0.000 0.461 128 E N -0.374 119.769 120.200 -0.095 0.000 2.474 128 E HA 0.018 -2.615 4.350 -11.637 0.000 0.194 128 E C 0.890 177.356 176.600 -0.224 0.000 1.041 128 E CA 0.418 56.713 56.400 -0.175 0.000 0.874 128 E CB 0.708 30.209 29.700 -0.332 0.000 0.914 128 E HN 0.434 nan 8.360 nan 0.000 0.498 129 G N 2.373 111.081 108.800 -0.153 0.000 2.176 129 G HA2 -0.272 -3.295 3.960 -11.637 0.000 0.252 129 G HA3 -0.272 -3.295 3.960 -11.637 0.000 0.252 129 G C 0.041 174.951 174.900 0.018 0.000 1.024 129 G CA 1.168 46.242 45.100 -0.045 0.000 0.755 129 G HN 0.547 nan 8.290 nan 0.000 0.507 130 H N -3.377 115.740 119.070 0.079 0.000 2.928 130 H HA 0.785 -1.642 4.556 -11.638 0.000 0.285 130 H C 0.770 176.097 175.328 -0.001 0.000 1.438 130 H CA -0.165 55.900 56.048 0.029 0.000 1.176 130 H CB 0.522 30.286 29.762 0.004 0.000 1.864 130 H HN 0.632 nan 8.280 nan 0.000 0.567 131 G N -1.601 107.312 108.800 0.189 0.000 2.531 131 G HA2 0.596 -2.427 3.960 -11.637 0.000 0.253 131 G HA3 0.596 -2.427 3.960 -11.637 0.000 0.253 131 G C -0.113 174.510 174.900 -0.461 0.000 1.439 131 G CA -0.473 44.596 45.100 -0.052 0.000 1.056 131 G HN 1.137 nan 8.290 nan 0.000 0.555 132 G N -1.939 106.417 108.800 -0.740 0.000 2.342 132 G HA2 0.504 -2.519 3.960 -11.637 0.000 0.297 132 G HA3 0.504 -2.519 3.960 -11.637 0.000 0.297 132 G C -1.791 172.798 174.900 -0.518 0.000 1.313 132 G CA -0.866 43.513 45.100 -1.202 0.000 0.830 132 G HN 0.540 nan 8.290 nan 0.000 0.506 133 K N 0.054 120.311 120.400 -0.237 0.000 2.376 133 K HA 0.623 -2.039 4.320 -11.637 0.000 0.257 133 K C -0.830 175.873 176.600 0.172 0.000 0.939 133 K CA -0.519 55.763 56.287 -0.007 0.000 0.809 133 K CB 2.476 34.949 32.500 -0.046 0.000 1.121 133 K HN 0.338 nan 8.250 nan 0.000 0.425 134 I N 4.802 125.468 120.570 0.160 0.000 2.378 134 I HA 0.393 -2.419 4.170 -11.637 0.000 0.291 134 I C -0.509 175.655 176.117 0.077 0.000 0.992 134 I CA -0.758 60.635 61.300 0.155 0.000 1.154 134 I CB 1.151 39.244 38.000 0.154 0.000 1.315 134 I HN 0.415 nan 8.210 nan 0.000 0.448 135 I N 6.372 126.984 120.570 0.070 0.000 2.418 135 I HA 0.347 -2.465 4.170 -11.637 0.000 0.287 135 I C -0.715 175.459 176.117 0.095 0.000 1.008 135 I CA -0.670 60.686 61.300 0.092 0.000 1.104 135 I CB 1.446 39.511 38.000 0.107 0.000 1.264 135 I HN 0.499 nan 8.210 nan 0.000 0.438 136 N N 4.536 123.243 118.700 0.010 0.000 2.405 136 N HA 0.550 -1.693 4.740 -11.637 0.000 0.299 136 N C -0.442 174.795 175.510 -0.455 0.000 1.075 136 N CA -0.560 52.410 53.050 -0.132 0.000 0.884 136 N CB 2.375 40.772 38.487 -0.150 0.000 1.194 136 N HN 0.636 nan 8.380 nan 0.000 0.491 137 A N 0.825 123.304 122.820 -0.569 0.000 2.347 137 A HA 0.359 -2.304 4.320 -11.637 0.000 0.287 137 A C 0.494 177.736 177.584 -0.570 0.000 1.199 137 A CA -0.449 50.981 52.037 -1.012 0.000 0.851 137 A CB -0.259 18.446 19.000 -0.493 0.000 1.118 137 A HN 0.788 nan 8.150 nan 0.000 0.525 138 C N 1.948 120.913 119.300 -0.558 0.000 3.036 138 C HA 0.966 -1.557 4.460 -11.637 0.000 0.227 138 C C 0.670 175.525 174.990 -0.225 0.000 2.998 138 C CA 0.728 59.541 59.018 -0.342 0.000 1.926 138 C CB 1.391 28.949 27.740 -0.302 0.000 3.074 138 C HN 1.319 nan 8.230 nan 0.000 0.408 139 S N -1.478 114.131 115.700 -0.152 0.000 2.633 139 S HA 0.267 -2.246 4.470 -11.637 0.000 0.271 139 S C -0.295 174.307 174.600 0.004 0.000 1.112 139 S CA 0.360 58.544 58.200 -0.028 0.000 0.828 139 S CB 0.737 63.966 63.200 0.048 0.000 1.086 139 S HN 0.796 nan 8.310 nan 0.000 0.461 140 Q N 1.893 121.720 119.800 0.045 0.000 2.291 140 Q HA 0.227 -2.415 4.340 -11.637 0.000 0.206 140 Q C 1.669 177.709 176.000 0.066 0.000 0.976 140 Q CA 2.032 57.865 55.803 0.049 0.000 0.875 140 Q CB -0.638 28.095 28.738 -0.009 0.000 0.927 140 Q HN 0.843 nan 8.270 nan 0.000 0.450 141 A N 0.788 123.666 122.820 0.096 0.000 2.209 141 A HA 0.221 -2.441 4.320 -11.637 0.000 0.212 141 A C 2.028 179.643 177.584 0.052 0.000 1.158 141 A CA 0.807 52.937 52.037 0.155 0.000 0.742 141 A CB -0.701 18.465 19.000 0.277 0.000 0.790 141 A HN 0.516 nan 8.150 nan 0.000 0.472 142 G N -2.530 106.151 108.800 -0.198 0.000 3.042 142 G HA2 0.188 -2.834 3.960 -11.637 0.000 0.212 142 G HA3 0.188 -2.834 3.960 -11.637 0.000 0.212 142 G C 1.040 175.169 174.900 -1.283 0.000 1.166 142 G CA 0.491 45.239 45.100 -0.586 0.000 0.767 142 G HN 0.675 nan 8.290 nan 0.000 0.546 143 H N -1.696 116.962 119.070 -0.687 0.000 2.594 143 H HA 0.390 4.801 4.556 -0.241 0.000 0.274 143 H C -0.156 175.027 175.328 -0.241 0.000 0.982 143 H CA 0.241 55.945 56.048 -0.574 0.000 1.228 143 H CB 1.447 31.050 29.762 -0.265 0.000 1.447 143 H HN 0.088 nan 8.280 nan 0.000 0.485 144 V N 1.089 121.089 119.914 0.143 0.000 2.569 144 V HA 0.386 -2.476 4.120 -11.637 0.000 0.301 144 V C 0.260 176.584 176.094 0.383 0.000 1.044 144 V CA -1.008 61.481 62.300 0.316 0.000 0.874 144 V CB 1.539 33.460 31.823 0.164 0.000 1.002 144 V HN 0.440 nan 8.190 nan 0.000 0.424 145 G N 3.510 112.545 108.800 0.391 0.000 2.272 145 G HA2 0.070 -2.952 3.960 -11.637 0.000 0.247 145 G HA3 0.070 -2.952 3.960 -11.637 0.000 0.247 145 G C -0.070 174.943 174.900 0.189 0.000 1.272 145 G CA 0.031 45.273 45.100 0.235 0.000 0.921 145 G HN 0.744 nan 8.290 nan 0.000 0.495 146 N N 2.928 121.766 118.700 0.231 0.000 2.509 146 N HA 0.307 -1.935 4.740 -11.637 0.000 0.287 146 N C -2.260 173.376 175.510 0.210 0.000 1.121 146 N CA -1.175 52.021 53.050 0.244 0.000 0.977 146 N CB 1.845 40.586 38.487 0.423 0.000 1.167 146 N HN 0.343 nan 8.380 nan 0.000 0.476 147 P HA 0.038 nan 4.420 nan 0.000 0.271 147 P C -0.437 177.000 177.300 0.229 0.000 1.218 147 P CA 0.341 63.512 63.100 0.117 0.000 0.780 147 P CB 0.714 32.416 31.700 0.004 0.000 0.901 148 E N 0.234 120.537 120.200 0.171 0.000 3.799 148 E HA -0.197 -2.830 4.350 -11.637 0.000 0.320 148 E C 0.065 176.770 176.600 0.176 0.000 0.760 148 E CA 0.936 57.438 56.400 0.172 0.000 1.153 148 E CB -1.909 27.917 29.700 0.210 0.000 1.589 148 E HN 0.557 nan 8.360 nan 0.000 0.448 149 L N -0.595 120.755 121.223 0.212 0.000 3.083 149 L HA 0.453 -2.190 4.340 -11.637 0.000 0.286 149 L C 1.703 178.701 176.870 0.214 0.000 1.307 149 L CA 0.299 55.280 54.840 0.235 0.000 0.897 149 L CB 0.569 42.830 42.059 0.336 0.000 1.306 149 L HN 0.105 nan 8.230 nan 0.000 0.569 150 A N 0.198 123.105 122.820 0.145 0.000 1.865 150 A HA -0.148 -2.810 4.320 -11.637 0.000 0.217 150 A C 2.100 179.759 177.584 0.125 0.000 1.191 150 A CA 2.195 54.294 52.037 0.103 0.000 0.623 150 A CB -0.367 18.672 19.000 0.064 0.000 0.826 150 A HN 0.240 nan 8.150 nan 0.000 0.444 151 V N -1.534 118.472 119.914 0.154 0.000 2.307 151 V HA -0.253 -3.115 4.120 -11.637 0.000 0.245 151 V C 2.378 178.618 176.094 0.244 0.000 1.045 151 V CA 2.074 64.504 62.300 0.216 0.000 1.024 151 V CB -1.108 30.831 31.823 0.193 0.000 0.651 151 V HN 0.691 nan 8.190 nan 0.000 0.449 152 Y N 1.459 121.822 120.300 0.105 0.000 2.145 152 Y HA -0.233 -2.658 4.550 -11.625 0.000 0.286 152 Y C 2.780 178.723 175.900 0.071 0.000 1.145 152 Y CA 1.849 59.989 58.100 0.066 0.000 1.148 152 Y CB -0.481 38.015 38.460 0.059 0.000 0.981 152 Y HN 0.185 nan 8.280 nan 0.000 0.507 153 S N -0.082 115.660 115.700 0.070 0.000 2.353 153 S HA -0.250 -2.762 4.470 -11.637 0.000 0.222 153 S C 2.236 176.879 174.600 0.072 0.000 1.035 153 S CA 1.826 60.059 58.200 0.056 0.000 1.025 153 S CB -0.859 62.456 63.200 0.193 0.000 0.902 153 S HN 0.733 nan 8.310 nan 0.000 0.440 154 S N 2.183 117.903 115.700 0.033 0.000 2.399 154 S HA -0.140 -2.653 4.470 -11.637 0.000 0.231 154 S C 2.032 176.606 174.600 -0.043 0.000 1.022 154 S CA 1.425 59.635 58.200 0.017 0.000 0.983 154 S CB -0.794 62.457 63.200 0.085 0.000 0.803 154 S HN 0.641 nan 8.310 nan 0.000 0.480 155 S N 1.979 117.536 115.700 -0.238 0.000 2.402 155 S HA 0.022 -2.490 4.470 -11.637 0.000 0.229 155 S C 1.809 176.154 174.600 -0.425 0.000 1.021 155 S CA 0.544 58.370 58.200 -0.624 0.000 0.974 155 S CB -0.349 62.435 63.200 -0.695 0.000 0.800 155 S HN 0.327 nan 8.310 nan 0.000 0.484 156 K N 0.443 120.618 120.400 -0.375 0.000 2.228 156 K HA 0.224 -2.439 4.320 -11.637 0.000 0.202 156 K C 1.535 177.993 176.600 -0.238 0.000 1.051 156 K CA 0.515 56.588 56.287 -0.358 0.000 0.960 156 K CB -0.701 31.519 32.500 -0.467 0.000 0.743 156 K HN 0.465 nan 8.250 nan 0.000 0.458 157 F N 1.500 121.286 119.950 -0.273 0.000 2.146 157 F HA -0.145 -2.486 4.527 -11.448 0.000 0.298 157 F C 2.371 178.050 175.800 -0.202 0.000 1.096 157 F CA 1.260 59.133 58.000 -0.213 0.000 1.275 157 F CB -0.530 38.387 39.000 -0.139 0.000 1.008 157 F HN -0.001 nan 8.300 nan 0.000 0.480 158 A N -0.386 122.424 122.820 -0.016 0.000 1.902 158 A HA -0.145 -2.808 4.320 -11.637 0.000 0.217 158 A C 2.354 179.847 177.584 -0.150 0.000 1.181 158 A CA 1.874 53.858 52.037 -0.089 0.000 0.623 158 A CB -1.249 17.654 19.000 -0.162 0.000 0.818 158 A HN 0.176 nan 8.150 nan 0.000 0.443 159 V N -0.147 119.638 119.914 -0.214 0.000 2.407 159 V HA -0.262 -3.124 4.120 -11.637 0.000 0.248 159 V C 2.648 178.622 176.094 -0.200 0.000 1.055 159 V CA 2.367 64.534 62.300 -0.222 0.000 1.049 159 V CB -0.770 30.895 31.823 -0.264 0.000 0.662 159 V HN 0.677 nan 8.190 nan 0.000 0.455 160 R N 0.138 120.500 120.500 -0.229 0.000 2.092 160 R HA -0.091 -2.734 4.340 -11.637 0.000 0.231 160 R C 2.334 178.542 176.300 -0.154 0.000 1.119 160 R CA 1.545 57.503 56.100 -0.235 0.000 0.970 160 R CB -0.687 29.384 30.300 -0.381 0.000 0.864 160 R HN 0.525 nan 8.270 nan 0.000 0.440 161 G N 0.809 109.539 108.800 -0.116 0.000 2.418 161 G HA2 -0.228 -3.251 3.960 -11.637 0.000 0.217 161 G HA3 -0.228 -3.251 3.960 -11.637 0.000 0.217 161 G C 1.400 176.260 174.900 -0.065 0.000 1.158 161 G CA 0.672 45.732 45.100 -0.067 0.000 0.771 161 G HN 0.234 nan 8.290 nan 0.000 0.545 162 L N 0.422 121.595 121.223 -0.084 0.000 2.046 162 L HA -0.091 -2.733 4.340 -11.637 0.000 0.208 162 L C 3.202 180.032 176.870 -0.067 0.000 1.077 162 L CA 1.539 56.332 54.840 -0.078 0.000 0.747 162 L CB -0.842 41.152 42.059 -0.108 0.000 0.896 162 L HN 0.171 nan 8.230 nan 0.000 0.432 163 T N -0.821 113.682 114.554 -0.084 0.000 2.720 163 T HA -0.252 -2.885 4.350 -11.637 0.000 0.268 163 T C 1.905 176.577 174.700 -0.047 0.000 1.037 163 T CA 1.452 63.511 62.100 -0.067 0.000 1.144 163 T CB -0.175 68.640 68.868 -0.089 0.000 0.864 163 T HN 0.402 nan 8.240 nan 0.000 0.444 164 Q N 0.134 119.903 119.800 -0.052 0.000 2.049 164 Q HA -0.059 -2.702 4.340 -11.637 0.000 0.198 164 Q C 2.709 178.695 176.000 -0.023 0.000 0.971 164 Q CA 1.430 57.211 55.803 -0.036 0.000 0.833 164 Q CB -0.345 28.370 28.738 -0.038 0.000 0.896 164 Q HN 0.409 nan 8.270 nan 0.000 0.434 165 T N 1.029 115.570 114.554 -0.022 0.000 2.746 165 T HA -0.141 -2.773 4.350 -11.637 0.000 0.267 165 T C 1.902 176.600 174.700 -0.003 0.000 1.039 165 T CA 1.194 63.288 62.100 -0.010 0.000 1.142 165 T CB -0.265 68.598 68.868 -0.009 0.000 0.866 165 T HN 0.384 nan 8.240 nan 0.000 0.444 166 A N 1.438 124.254 122.820 -0.006 0.000 1.902 166 A HA 0.130 -2.533 4.320 -11.637 0.000 0.217 166 A C 2.645 180.236 177.584 0.013 0.000 1.181 166 A CA 1.841 53.883 52.037 0.008 0.000 0.623 166 A CB -1.093 17.910 19.000 0.005 0.000 0.818 166 A HN 0.504 nan 8.150 nan 0.000 0.443 167 A N 0.038 122.858 122.820 0.001 0.000 1.908 167 A HA -0.202 -2.865 4.320 -11.637 0.000 0.218 167 A C 2.265 179.848 177.584 -0.003 0.000 1.181 167 A CA 1.672 53.707 52.037 -0.003 0.000 0.627 167 A CB -0.447 18.542 19.000 -0.017 0.000 0.818 167 A HN 0.603 nan 8.150 nan 0.000 0.445 168 R N -0.616 119.882 120.500 -0.003 0.000 2.073 168 R HA -0.057 -2.700 4.340 -11.637 0.000 0.229 168 R C 1.542 177.847 176.300 0.009 0.000 1.120 168 R CA 1.316 57.416 56.100 -0.001 0.000 0.967 168 R CB -0.441 29.858 30.300 -0.002 0.000 0.862 168 R HN 0.394 nan 8.270 nan 0.000 0.436 169 D N 0.789 121.198 120.400 0.015 0.000 2.178 169 D HA -0.070 -2.412 4.640 -11.637 0.000 0.202 169 D C 1.695 178.015 176.300 0.033 0.000 0.974 169 D CA 1.057 55.072 54.000 0.024 0.000 0.841 169 D CB 0.092 40.908 40.800 0.027 0.000 0.953 169 D HN 0.174 nan 8.370 nan 0.000 0.478 170 L N -0.081 121.165 121.223 0.038 0.000 2.585 170 L HA 0.275 -2.368 4.340 -11.637 0.000 0.226 170 L C 2.219 179.117 176.870 0.045 0.000 1.113 170 L CA 0.026 54.898 54.840 0.054 0.000 0.876 170 L CB -0.096 42.009 42.059 0.076 0.000 1.072 170 L HN -0.088 nan 8.230 nan 0.000 0.468 171 A N 1.517 124.353 122.820 0.027 0.000 1.917 171 A HA -0.151 -2.813 4.320 -11.637 0.000 0.219 171 A C -0.027 177.571 177.584 0.024 0.000 1.182 171 A CA 1.753 53.800 52.037 0.016 0.000 0.633 171 A CB -1.664 17.337 19.000 0.002 0.000 0.819 171 A HN 0.278 nan 8.150 nan 0.000 0.448 172 P HA -0.079 nan 4.420 nan 0.000 0.221 172 P C 0.858 178.180 177.300 0.038 0.000 1.145 172 P CA 0.769 63.888 63.100 0.031 0.000 0.795 172 P CB -0.067 31.651 31.700 0.030 0.000 0.775 173 L N -2.467 118.785 121.223 0.048 0.000 2.611 173 L HA 0.286 -2.357 4.340 -11.637 0.000 0.229 173 L C 1.235 178.137 176.870 0.053 0.000 1.137 173 L CA 0.360 55.237 54.840 0.062 0.000 0.901 173 L CB -0.889 41.224 42.059 0.089 0.000 1.098 173 L HN 0.082 nan 8.230 nan 0.000 0.456 174 G N 1.315 110.134 108.800 0.032 0.000 2.176 174 G HA2 -0.282 -3.305 3.960 -11.637 0.000 0.252 174 G HA3 -0.282 -3.305 3.960 -11.637 0.000 0.252 174 G C 0.022 174.910 174.900 -0.020 0.000 1.024 174 G CA -0.009 45.096 45.100 0.009 0.000 0.755 174 G HN 0.337 nan 8.290 nan 0.000 0.507 175 I N 1.381 121.955 120.570 0.007 0.000 2.404 175 I HA 0.502 -2.311 4.170 -11.637 0.000 0.293 175 I C 0.801 176.925 176.117 0.013 0.000 0.992 175 I CA -0.422 60.882 61.300 0.008 0.000 1.149 175 I CB 1.978 40.052 38.000 0.123 0.000 1.315 175 I HN 0.252 nan 8.210 nan 0.000 0.446 176 T N 2.897 117.447 114.554 -0.006 0.000 2.925 176 T HA 0.768 -1.865 4.350 -11.637 0.000 0.285 176 T C -0.541 174.172 174.700 0.022 0.000 1.021 176 T CA -0.741 61.355 62.100 -0.007 0.000 1.042 176 T CB 2.024 70.871 68.868 -0.034 0.000 1.037 176 T HN 0.235 nan 8.240 nan 0.000 0.481 177 V N 2.966 122.888 119.914 0.012 0.000 2.524 177 V HA 0.554 -2.308 4.120 -11.637 0.000 0.297 177 V C -0.875 175.221 176.094 0.003 0.000 1.035 177 V CA -0.886 61.426 62.300 0.020 0.000 0.867 177 V CB 1.408 33.242 31.823 0.019 0.000 1.004 177 V HN 0.960 nan 8.190 nan 0.000 0.426 178 N N 2.055 120.762 118.700 0.012 0.000 2.509 178 N HA 0.808 -1.435 4.740 -11.637 0.000 0.280 178 N C -0.266 175.258 175.510 0.023 0.000 1.306 178 N CA -0.323 52.737 53.050 0.018 0.000 0.782 178 N CB 2.879 41.388 38.487 0.036 0.000 1.493 178 N HN 0.824 nan 8.380 nan 0.000 0.498 179 G N -0.579 108.236 108.800 0.024 0.000 2.642 179 G HA2 0.635 -2.387 3.960 -11.637 0.000 0.293 179 G HA3 0.635 -2.387 3.960 -11.637 0.000 0.293 179 G C -1.873 173.076 174.900 0.083 0.000 1.341 179 G CA -0.537 44.553 45.100 -0.016 0.000 0.916 179 G HN 0.497 nan 8.290 nan 0.000 0.474 180 Y N -2.086 118.208 120.300 -0.011 0.000 2.409 180 Y HA 0.656 -1.768 4.550 -11.625 0.000 0.343 180 Y C -0.525 175.373 175.900 -0.003 0.000 0.973 180 Y CA -1.765 56.336 58.100 0.001 0.000 1.064 180 Y CB 1.498 39.958 38.460 -0.000 0.000 1.207 180 Y HN 0.410 nan 8.280 nan 0.000 0.452 181 C N 5.218 124.584 119.300 0.109 0.000 2.362 181 C HA 0.486 -2.036 4.460 -11.637 0.000 0.309 181 C C -2.409 172.619 174.990 0.062 0.000 1.110 181 C CA -1.516 57.527 59.018 0.041 0.000 1.485 181 C CB -0.171 27.609 27.740 0.067 0.000 1.949 181 C HN 0.626 nan 8.230 nan 0.000 0.419 182 P HA 0.357 nan 4.420 nan 0.000 0.274 182 P C 0.496 177.798 177.300 0.004 0.000 1.256 182 P CA 0.298 63.433 63.100 0.058 0.000 0.795 182 P CB 0.910 32.668 31.700 0.097 0.000 1.038 183 G N 0.370 109.141 108.800 -0.049 0.000 2.992 183 G HA2 0.287 -2.736 3.960 -11.637 0.000 0.201 183 G HA3 0.287 -2.736 3.960 -11.637 0.000 0.201 183 G C -0.515 174.268 174.900 -0.195 0.000 2.057 183 G CA 0.015 45.054 45.100 -0.101 0.000 0.800 183 G HN 0.378 nan 8.290 nan 0.000 0.700 184 I N 2.158 122.540 120.570 -0.313 0.000 2.371 184 I HA 0.396 -2.416 4.170 -11.637 0.000 0.282 184 I C -0.482 175.401 176.117 -0.390 0.000 1.031 184 I CA -0.694 60.238 61.300 -0.614 0.000 1.180 184 I CB 0.670 38.170 38.000 -0.834 0.000 1.336 184 I HN -0.131 nan 8.210 nan 0.000 0.467 185 V N 6.318 126.086 119.914 -0.243 0.000 2.483 185 V HA 0.332 -2.530 4.120 -11.637 0.000 0.295 185 V C 0.708 176.794 176.094 -0.013 0.000 1.035 185 V CA -1.104 61.141 62.300 -0.092 0.000 0.896 185 V CB 1.887 33.700 31.823 -0.016 0.000 0.986 185 V HN 0.521 nan 8.190 nan 0.000 0.447 186 K N 3.949 124.350 120.400 0.002 0.000 2.110 186 K HA 0.317 -2.346 4.320 -11.637 0.000 0.260 186 K C 0.236 176.877 176.600 0.069 0.000 1.126 186 K CA 0.023 56.345 56.287 0.058 0.000 1.005 186 K CB 0.017 32.538 32.500 0.035 0.000 1.336 186 K HN 0.988 nan 8.250 nan 0.000 0.369 187 T N -1.510 113.106 114.554 0.104 0.000 2.841 187 T HA 0.308 -2.324 4.350 -11.637 0.000 0.296 187 T C -2.368 172.377 174.700 0.074 0.000 1.166 187 T CA -1.839 60.307 62.100 0.076 0.000 1.007 187 T CB 1.802 70.710 68.868 0.068 0.000 1.253 187 T HN -0.064 nan 8.240 nan 0.000 0.511 188 P HA -0.040 nan 4.420 nan 0.000 0.219 188 P C 1.746 179.039 177.300 -0.012 0.000 1.146 188 P CA 0.871 63.979 63.100 0.014 0.000 0.808 188 P CB -0.022 31.687 31.700 0.015 0.000 0.779 189 M N -1.846 117.758 119.600 0.007 0.000 2.067 189 M HA -0.172 -2.675 4.480 -11.637 0.000 0.260 189 M C 2.102 178.355 176.300 -0.079 0.000 1.069 189 M CA 1.892 57.171 55.300 -0.035 0.000 1.117 189 M CB -0.675 31.919 32.600 -0.009 0.000 1.334 189 M HN 0.044 nan 8.290 nan 0.000 0.407 190 W N 1.136 122.363 121.300 -0.122 0.000 2.381 190 W HA -0.161 -2.484 4.660 -11.637 0.000 0.301 190 W C 2.062 178.507 176.519 -0.123 0.000 1.205 190 W CA 1.677 58.930 57.345 -0.153 0.000 1.285 190 W CB -0.375 29.006 29.460 -0.131 0.000 1.133 190 W HN 0.434 nan 8.180 nan 0.000 0.521 191 A N 0.704 123.409 122.820 -0.192 0.000 1.948 191 A HA -0.307 -2.970 4.320 -11.637 0.000 0.220 191 A C 1.746 179.144 177.584 -0.310 0.000 1.177 191 A CA 2.362 54.270 52.037 -0.215 0.000 0.636 191 A CB -0.957 18.006 19.000 -0.061 0.000 0.815 191 A HN 0.383 nan 8.150 nan 0.000 0.449 192 E N 0.120 120.154 120.200 -0.278 0.000 2.107 192 E HA -0.066 -2.699 4.350 -11.637 0.000 0.191 192 E C 1.696 178.079 176.600 -0.362 0.000 0.982 192 E CA 1.106 57.357 56.400 -0.248 0.000 0.809 192 E CB -0.367 29.232 29.700 -0.168 0.000 0.756 192 E HN 0.645 nan 8.360 nan 0.000 0.459 193 I N 0.611 120.836 120.570 -0.575 0.000 2.226 193 I HA -0.229 -3.042 4.170 -11.637 0.000 0.245 193 I C 2.098 177.778 176.117 -0.729 0.000 1.100 193 I CA 1.673 62.551 61.300 -0.704 0.000 1.374 193 I CB -0.335 37.035 38.000 -1.049 0.000 1.057 193 I HN 0.206 nan 8.210 nan 0.000 0.413 194 D N 0.876 120.705 120.400 -0.953 0.000 2.117 194 D HA -0.253 -2.595 4.640 -11.637 0.000 0.197 194 D C 2.349 178.502 176.300 -0.246 0.000 0.987 194 D CA 1.336 55.002 54.000 -0.558 0.000 0.829 194 D CB -0.041 40.490 40.800 -0.449 0.000 0.961 194 D HN 0.067 nan 8.370 nan 0.000 0.460 195 R N -0.243 120.117 120.500 -0.233 0.000 2.073 195 R HA -0.170 -2.813 4.340 -11.637 0.000 0.234 195 R C 2.383 178.626 176.300 -0.095 0.000 1.134 195 R CA 1.633 57.659 56.100 -0.123 0.000 0.952 195 R CB -0.126 30.105 30.300 -0.114 0.000 0.850 195 R HN 0.355 nan 8.270 nan 0.000 0.433 196 Q N -0.395 119.326 119.800 -0.130 0.000 2.050 196 Q HA -0.129 -2.771 4.340 -11.637 0.000 0.202 196 Q C 2.198 178.173 176.000 -0.041 0.000 0.980 196 Q CA 1.788 57.539 55.803 -0.086 0.000 0.840 196 Q CB 0.017 28.691 28.738 -0.107 0.000 0.898 196 Q HN 0.201 nan 8.270 nan 0.000 0.424 197 V N 0.411 120.298 119.914 -0.044 0.000 2.358 197 V HA -0.245 -3.107 4.120 -11.637 0.000 0.246 197 V C 2.178 178.359 176.094 0.144 0.000 1.047 197 V CA 1.901 64.242 62.300 0.068 0.000 1.035 197 V CB -0.450 31.435 31.823 0.103 0.000 0.658 197 V HN 0.294 nan 8.190 nan 0.000 0.452 198 S N -0.595 115.182 115.700 0.128 0.000 2.356 198 S HA -0.215 -2.727 4.470 -11.637 0.000 0.223 198 S C 1.938 176.544 174.600 0.009 0.000 1.032 198 S CA 1.547 59.828 58.200 0.134 0.000 1.005 198 S CB -0.263 63.005 63.200 0.113 0.000 0.867 198 S HN 0.665 nan 8.310 nan 0.000 0.449 199 E N 1.122 121.321 120.200 -0.003 0.000 2.077 199 E HA -0.104 -2.736 4.350 -11.637 0.000 0.193 199 E C 2.351 178.938 176.600 -0.023 0.000 0.989 199 E CA 0.982 57.369 56.400 -0.021 0.000 0.800 199 E CB -0.247 29.439 29.700 -0.023 0.000 0.746 199 E HN 0.501 nan 8.360 nan 0.000 0.452 200 A N 1.097 123.914 122.820 -0.005 0.000 1.972 200 A HA -0.086 -2.748 4.320 -11.637 0.000 0.219 200 A C 2.220 179.797 177.584 -0.013 0.000 1.169 200 A CA 1.635 53.672 52.037 0.000 0.000 0.635 200 A CB -0.316 18.697 19.000 0.022 0.000 0.810 200 A HN 0.278 nan 8.150 nan 0.000 0.446 201 A N -1.900 120.901 122.820 -0.033 0.000 2.238 201 A HA 0.430 -2.232 4.320 -11.637 0.000 0.210 201 A C 1.696 179.183 177.584 -0.161 0.000 1.179 201 A CA 1.096 53.070 52.037 -0.105 0.000 0.827 201 A CB -0.806 18.075 19.000 -0.199 0.000 0.856 201 A HN 1.879 nan 8.150 nan 0.000 0.488 202 G N -0.191 108.537 108.800 -0.120 0.000 2.198 202 G HA2 -0.218 -3.240 3.960 -11.637 0.000 0.257 202 G HA3 -0.218 -3.240 3.960 -11.637 0.000 0.257 202 G C -0.059 174.750 174.900 -0.151 0.000 1.042 202 G CA 0.540 45.575 45.100 -0.108 0.000 0.791 202 G HN 0.412 nan 8.290 nan 0.000 0.502 203 K N -0.300 119.978 120.400 -0.204 0.000 2.221 203 K HA 0.567 -2.095 4.320 -11.637 0.000 0.243 203 K C -2.450 174.105 176.600 -0.075 0.000 0.968 203 K CA -2.050 54.102 56.287 -0.226 0.000 0.846 203 K CB 1.653 33.807 32.500 -0.577 0.000 1.141 203 K HN -0.010 nan 8.250 nan 0.000 0.434 204 P HA 0.139 nan 4.420 nan 0.000 0.272 204 P C -0.100 177.238 177.300 0.063 0.000 1.230 204 P CA -0.338 62.774 63.100 0.021 0.000 0.788 204 P CB 0.428 32.147 31.700 0.031 0.000 0.949 205 L N 1.239 122.491 121.223 0.048 0.000 2.514 205 L HA 0.126 -2.517 4.340 -11.637 0.000 0.280 205 L C 1.739 178.664 176.870 0.091 0.000 1.223 205 L CA 1.327 56.200 54.840 0.056 0.000 0.864 205 L CB -0.711 41.364 42.059 0.026 0.000 1.118 205 L HN 0.857 nan 8.230 nan 0.000 0.494 206 G N 1.588 110.454 108.800 0.111 0.000 2.238 206 G HA2 -0.365 -3.388 3.960 -11.637 0.000 0.217 206 G HA3 -0.365 -3.388 3.960 -11.637 0.000 0.217 206 G C 0.482 175.492 174.900 0.183 0.000 0.996 206 G CA 0.385 45.567 45.100 0.137 0.000 0.632 206 G HN 0.704 nan 8.290 nan 0.000 0.503 207 Y N 1.828 122.176 120.300 0.080 0.000 2.145 207 Y HA 0.104 -2.327 4.550 -11.635 0.000 0.286 207 Y C 2.550 178.547 175.900 0.162 0.000 1.145 207 Y CA 2.901 61.059 58.100 0.096 0.000 1.148 207 Y CB -0.621 37.879 38.460 0.066 0.000 0.981 207 Y HN 0.246 nan 8.280 nan 0.000 0.507 208 G N -0.988 107.885 108.800 0.122 0.000 2.421 208 G HA2 -0.260 -3.283 3.960 -11.637 0.000 0.216 208 G HA3 -0.260 -3.283 3.960 -11.637 0.000 0.216 208 G C 1.658 176.792 174.900 0.391 0.000 1.171 208 G CA 1.502 46.700 45.100 0.164 0.000 0.775 208 G HN 0.431 nan 8.290 nan 0.000 0.543 209 T N 1.777 116.569 114.554 0.398 0.000 2.684 209 T HA -0.075 -2.708 4.350 -11.637 0.000 0.267 209 T C 2.795 177.638 174.700 0.239 0.000 1.036 209 T CA 1.751 64.139 62.100 0.480 0.000 1.148 209 T CB -0.435 68.680 68.868 0.412 0.000 0.863 209 T HN 0.387 nan 8.240 nan 0.000 0.436 210 A N 1.554 124.454 122.820 0.135 0.000 1.902 210 A HA -0.124 -2.787 4.320 -11.637 0.000 0.217 210 A C 2.344 179.933 177.584 0.009 0.000 1.181 210 A CA 1.289 53.359 52.037 0.055 0.000 0.623 210 A CB -0.359 18.664 19.000 0.037 0.000 0.818 210 A HN 0.316 nan 8.150 nan 0.000 0.443 211 E N -0.554 119.616 120.200 -0.050 0.000 2.047 211 E HA -0.132 -2.765 4.350 -11.637 0.000 0.191 211 E C 1.712 178.275 176.600 -0.061 0.000 0.987 211 E CA 1.054 57.380 56.400 -0.124 0.000 0.799 211 E CB -0.526 28.996 29.700 -0.297 0.000 0.752 211 E HN 0.675 nan 8.360 nan 0.000 0.449 212 F N 1.072 121.011 119.950 -0.019 0.000 2.234 212 F HA -0.043 -2.505 4.527 -11.648 0.000 0.299 212 F C 2.363 178.103 175.800 -0.099 0.000 1.087 212 F CA 0.897 58.877 58.000 -0.032 0.000 1.340 212 F CB -0.540 38.453 39.000 -0.012 0.000 1.031 212 F HN -0.014 nan 8.300 nan 0.000 0.500 213 A N -0.076 122.791 122.820 0.079 0.000 2.070 213 A HA -0.188 -2.850 4.320 -11.637 0.000 0.220 213 A C 2.162 179.737 177.584 -0.016 0.000 1.159 213 A CA 1.252 53.284 52.037 -0.008 0.000 0.656 213 A CB -0.620 18.377 19.000 -0.006 0.000 0.800 213 A HN 0.331 nan 8.150 nan 0.000 0.453 214 K N -0.508 119.882 120.400 -0.018 0.000 2.211 214 K HA -0.108 -2.771 4.320 -11.637 0.000 0.204 214 K C 1.714 178.300 176.600 -0.023 0.000 1.047 214 K CA 1.175 57.447 56.287 -0.024 0.000 0.935 214 K CB -0.113 32.363 32.500 -0.040 0.000 0.728 214 K HN 0.367 nan 8.250 nan 0.000 0.452 215 R N 0.551 121.031 120.500 -0.034 0.000 2.317 215 R HA 0.161 -2.481 4.340 -11.637 0.000 0.208 215 R C 0.241 176.522 176.300 -0.032 0.000 0.914 215 R CA 0.111 56.194 56.100 -0.028 0.000 1.060 215 R CB 0.182 30.454 30.300 -0.046 0.000 1.015 215 R HN 0.157 nan 8.270 nan 0.000 0.498 216 I N 1.635 122.183 120.570 -0.037 0.000 2.329 216 I HA -0.018 -2.831 4.170 -11.637 0.000 0.295 216 I C 1.299 177.410 176.117 -0.010 0.000 1.109 216 I CA 0.017 61.288 61.300 -0.047 0.000 1.297 216 I CB 1.359 39.322 38.000 -0.062 0.000 1.433 216 I HN -0.006 nan 8.210 nan 0.000 0.509 217 T N 5.812 120.378 114.554 0.019 0.000 2.699 217 T HA -0.150 -2.783 4.350 -11.637 0.000 0.268 217 T C 1.627 176.350 174.700 0.039 0.000 1.036 217 T CA 1.466 63.610 62.100 0.074 0.000 1.147 217 T CB -0.098 68.885 68.868 0.191 0.000 0.862 217 T HN 0.510 nan 8.240 nan 0.000 0.446 218 L N 0.733 121.966 121.223 0.016 0.000 2.622 218 L HA 0.168 -2.474 4.340 -11.637 0.000 0.233 218 L C 1.849 178.716 176.870 -0.005 0.000 1.156 218 L CA 0.215 55.057 54.840 0.005 0.000 0.866 218 L CB -0.964 41.091 42.059 -0.006 0.000 0.980 218 L HN 0.472 nan 8.230 nan 0.000 0.448 219 G N 2.002 110.798 108.800 -0.007 0.000 2.321 219 G HA2 -0.318 -3.340 3.960 -11.637 0.000 0.287 219 G HA3 -0.318 -3.340 3.960 -11.637 0.000 0.287 219 G C 0.269 175.159 174.900 -0.016 0.000 1.018 219 G CA 0.860 45.955 45.100 -0.010 0.000 0.855 219 G HN 0.651 nan 8.290 nan 0.000 0.507 220 R N -1.648 118.836 120.500 -0.028 0.000 2.643 220 R HA 0.701 -1.941 4.340 -11.637 0.000 0.269 220 R C -0.217 176.051 176.300 -0.053 0.000 1.037 220 R CA -1.367 54.715 56.100 -0.031 0.000 0.894 220 R CB 1.021 31.307 30.300 -0.023 0.000 1.238 220 R HN 0.083 nan 8.270 nan 0.000 0.459 221 L N 1.276 122.463 121.223 -0.061 0.000 2.472 221 L HA 0.239 -2.403 4.340 -11.637 0.000 0.260 221 L C 0.670 177.492 176.870 -0.080 0.000 1.209 221 L CA -0.348 54.433 54.840 -0.097 0.000 0.817 221 L CB 1.243 43.244 42.059 -0.097 0.000 1.106 221 L HN 0.735 nan 8.230 nan 0.000 0.479 222 S N 0.349 115.989 115.700 -0.100 0.000 2.586 222 S HA 0.208 -2.304 4.470 -11.637 0.000 0.274 222 S C -0.314 174.258 174.600 -0.047 0.000 1.281 222 S CA -0.782 57.377 58.200 -0.069 0.000 1.035 222 S CB 0.711 63.865 63.200 -0.076 0.000 0.962 222 S HN 0.425 nan 8.310 nan 0.000 0.512 223 E N 3.081 123.263 120.200 -0.031 0.000 2.222 223 E HA 0.318 -2.315 4.350 -11.637 0.000 0.272 223 E C -1.817 174.774 176.600 -0.016 0.000 0.982 223 E CA -2.356 54.033 56.400 -0.018 0.000 0.842 223 E CB 1.024 30.715 29.700 -0.014 0.000 1.144 223 E HN 0.327 nan 8.360 nan 0.000 0.397 224 P HA -0.130 nan 4.420 nan 0.000 0.218 224 P C 0.549 177.835 177.300 -0.024 0.000 1.148 224 P CA 1.196 64.291 63.100 -0.008 0.000 0.822 224 P CB 0.439 32.139 31.700 0.000 0.000 0.784 225 E N -0.720 119.467 120.200 -0.022 0.000 2.204 225 E HA -0.157 -2.789 4.350 -11.637 0.000 0.195 225 E C 1.626 178.206 176.600 -0.033 0.000 0.990 225 E CA 0.969 57.353 56.400 -0.027 0.000 0.821 225 E CB -0.814 28.875 29.700 -0.018 0.000 0.750 225 E HN 0.322 nan 8.360 nan 0.000 0.477 226 D N -0.257 120.125 120.400 -0.030 0.000 2.117 226 D HA -0.113 -2.455 4.640 -11.637 0.000 0.197 226 D C 1.944 178.221 176.300 -0.039 0.000 0.987 226 D CA 0.971 54.953 54.000 -0.031 0.000 0.829 226 D CB -0.115 40.668 40.800 -0.029 0.000 0.961 226 D HN 0.082 nan 8.370 nan 0.000 0.460 227 V N 1.724 121.612 119.914 -0.043 0.000 2.358 227 V HA -0.194 -3.056 4.120 -11.637 0.000 0.246 227 V C 2.617 178.622 176.094 -0.150 0.000 1.047 227 V CA 1.650 63.910 62.300 -0.068 0.000 1.035 227 V CB -0.833 30.970 31.823 -0.033 0.000 0.658 227 V HN 0.155 nan 8.190 nan 0.000 0.452 228 A N 0.157 122.901 122.820 -0.127 0.000 1.978 228 A HA -0.138 -2.800 4.320 -11.637 0.000 0.220 228 A C 2.401 179.923 177.584 -0.103 0.000 1.170 228 A CA 2.088 54.040 52.037 -0.141 0.000 0.636 228 A CB -0.685 18.260 19.000 -0.091 0.000 0.810 228 A HN 0.581 nan 8.150 nan 0.000 0.448 229 A N -1.346 121.436 122.820 -0.063 0.000 1.930 229 A HA -0.164 -2.827 4.320 -11.637 0.000 0.217 229 A C 2.367 179.945 177.584 -0.011 0.000 1.175 229 A CA 1.587 53.607 52.037 -0.028 0.000 0.627 229 A CB -1.257 17.730 19.000 -0.021 0.000 0.815 229 A HN 0.771 nan 8.150 nan 0.000 0.443 230 C N -1.062 118.219 119.300 -0.032 0.000 2.466 230 C HA 0.001 -2.521 4.460 -11.637 0.000 0.278 230 C C 2.641 177.638 174.990 0.012 0.000 1.288 230 C CA 1.205 60.230 59.018 0.012 0.000 1.722 230 C CB -1.249 26.494 27.740 0.006 0.000 2.017 230 C HN 0.396 nan 8.230 nan 0.000 0.488 231 V N 0.779 120.608 119.914 -0.141 0.000 2.490 231 V HA -0.161 -3.023 4.120 -11.637 0.000 0.250 231 V C 2.791 178.821 176.094 -0.106 0.000 1.061 231 V CA 2.305 64.478 62.300 -0.210 0.000 1.064 231 V CB -1.017 30.538 31.823 -0.446 0.000 0.670 231 V HN 0.729 nan 8.190 nan 0.000 0.461 232 S N -0.835 114.833 115.700 -0.055 0.000 2.383 232 S HA -0.272 -2.784 4.470 -11.637 0.000 0.229 232 S C 2.003 176.634 174.600 0.050 0.000 1.030 232 S CA 1.996 60.195 58.200 -0.002 0.000 1.002 232 S CB -0.419 62.798 63.200 0.028 0.000 0.829 232 S HN 0.711 nan 8.310 nan 0.000 0.467 233 Y N 1.894 122.180 120.300 -0.024 0.000 2.163 233 Y HA 0.056 -2.381 4.550 -11.645 0.000 0.288 233 Y C 1.854 177.756 175.900 0.003 0.000 1.136 233 Y CA 1.593 59.691 58.100 -0.003 0.000 1.147 233 Y CB -0.509 37.948 38.460 -0.005 0.000 0.987 233 Y HN 0.250 nan 8.280 nan 0.000 0.509 234 L N -0.181 120.968 121.223 -0.123 0.000 2.265 234 L HA -0.139 -2.781 4.340 -11.637 0.000 0.215 234 L C 2.366 179.135 176.870 -0.169 0.000 1.117 234 L CA 1.032 55.763 54.840 -0.181 0.000 0.782 234 L CB -0.673 41.378 42.059 -0.013 0.000 0.914 234 L HN 0.381 nan 8.230 nan 0.000 0.441 235 A N -0.896 121.845 122.820 -0.132 0.000 2.220 235 A HA 0.103 -2.560 4.320 -11.637 0.000 0.211 235 A C 1.285 178.897 177.584 0.046 0.000 1.176 235 A CA 0.308 52.289 52.037 -0.093 0.000 0.834 235 A CB -0.020 18.839 19.000 -0.235 0.000 0.868 235 A HN 0.382 nan 8.150 nan 0.000 0.488 236 S N -0.331 115.350 115.700 -0.032 0.000 2.672 236 S HA 0.417 -2.095 4.470 -11.637 0.000 0.276 236 S C -1.596 172.947 174.600 -0.095 0.000 1.207 236 S CA -0.967 57.226 58.200 -0.012 0.000 1.002 236 S CB 1.177 64.371 63.200 -0.010 0.000 0.998 236 S HN 0.103 nan 8.310 nan 0.000 0.542 237 P HA -0.008 nan 4.420 nan 0.000 0.230 237 P C 0.235 177.490 177.300 -0.075 0.000 1.158 237 P CA 0.792 63.849 63.100 -0.072 0.000 0.769 237 P CB -0.104 31.563 31.700 -0.056 0.000 0.807 238 D N 0.108 120.458 120.400 -0.083 0.000 2.350 238 D HA -0.060 -2.402 4.640 -11.637 0.000 0.216 238 D C 1.555 177.779 176.300 -0.127 0.000 0.968 238 D CA 1.098 55.089 54.000 -0.014 0.000 0.894 238 D CB -0.163 40.729 40.800 0.154 0.000 0.909 238 D HN 0.323 nan 8.370 nan 0.000 0.520 239 S N -0.761 114.698 115.700 -0.402 0.000 2.568 239 S HA 0.063 -2.450 4.470 -11.637 0.000 0.232 239 S C 1.095 175.614 174.600 -0.136 0.000 0.975 239 S CA -0.494 57.443 58.200 -0.440 0.000 0.949 239 S CB 0.569 63.289 63.200 -0.799 0.000 0.829 239 S HN -0.167 nan 8.310 nan 0.000 0.479 240 D N 1.526 121.888 120.400 -0.062 0.000 2.158 240 D HA -0.130 -2.472 4.640 -11.637 0.000 0.197 240 D C 0.725 177.080 176.300 0.091 0.000 0.995 240 D CA 1.226 55.228 54.000 0.002 0.000 0.846 240 D CB -0.258 40.553 40.800 0.017 0.000 0.941 240 D HN 0.589 nan 8.370 nan 0.000 0.456 241 Y N 0.041 120.329 120.300 -0.021 0.000 2.532 241 Y HA 0.308 -2.121 4.550 -11.633 0.000 0.283 241 Y C 0.122 176.032 175.900 0.017 0.000 1.181 241 Y CA -0.273 57.828 58.100 0.002 0.000 1.256 241 Y CB -0.046 38.422 38.460 0.014 0.000 1.112 241 Y HN -0.177 nan 8.280 nan 0.000 0.521 242 M N 0.853 120.441 119.600 -0.021 0.000 2.243 242 M HA 0.439 -2.063 4.480 -11.637 0.000 0.324 242 M C -1.257 175.005 176.300 -0.063 0.000 1.031 242 M CA -0.143 55.133 55.300 -0.039 0.000 0.949 242 M CB 1.529 34.168 32.600 0.065 0.000 1.615 242 M HN 0.070 nan 8.290 nan 0.000 0.430 243 T N 2.270 116.776 114.554 -0.081 0.000 2.932 243 T HA 0.612 -2.020 4.350 -11.637 0.000 0.318 243 T C 0.293 174.967 174.700 -0.044 0.000 1.265 243 T CA 0.678 62.743 62.100 -0.058 0.000 1.036 243 T CB 1.463 70.286 68.868 -0.074 0.000 1.209 243 T HN 1.120 nan 8.240 nan 0.000 0.484 244 G N 2.540 111.324 108.800 -0.027 0.000 2.162 244 G HA2 -0.175 -3.197 3.960 -11.637 0.000 0.260 244 G HA3 -0.175 -3.197 3.960 -11.637 0.000 0.260 244 G C -0.100 174.792 174.900 -0.014 0.000 0.976 244 G CA 0.280 45.365 45.100 -0.024 0.000 0.655 244 G HN 0.741 nan 8.290 nan 0.000 0.533 245 Q N 0.110 119.911 119.800 0.001 0.000 2.235 245 Q HA 0.683 -1.959 4.340 -11.637 0.000 0.256 245 Q C -0.359 175.662 176.000 0.035 0.000 0.951 245 Q CA -0.339 55.479 55.803 0.025 0.000 0.890 245 Q CB 1.833 30.597 28.738 0.042 0.000 1.279 245 Q HN 0.179 nan 8.270 nan 0.000 0.444 246 S N 2.094 117.831 115.700 0.061 0.000 2.532 246 S HA 0.391 -2.121 4.470 -11.637 0.000 0.256 246 S C 0.103 174.784 174.600 0.136 0.000 1.298 246 S CA -0.576 57.670 58.200 0.076 0.000 1.166 246 S CB 0.177 63.383 63.200 0.010 0.000 1.022 246 S HN 0.346 nan 8.310 nan 0.000 0.480 247 L N 2.934 124.216 121.223 0.098 0.000 2.453 247 L HA 0.286 -2.356 4.340 -11.637 0.000 0.272 247 L C -0.138 176.755 176.870 0.038 0.000 1.182 247 L CA -0.216 54.662 54.840 0.063 0.000 0.858 247 L CB 0.160 42.270 42.059 0.085 0.000 1.120 247 L HN 0.409 nan 8.230 nan 0.000 0.474 248 L N 4.962 126.160 121.223 -0.042 0.000 2.268 248 L HA 0.258 -2.385 4.340 -11.637 0.000 0.289 248 L C -0.002 176.837 176.870 -0.053 0.000 1.064 248 L CA -0.051 54.741 54.840 -0.080 0.000 0.824 248 L CB 1.115 43.056 42.059 -0.196 0.000 1.202 248 L HN 0.500 nan 8.230 nan 0.000 0.433 249 I N 3.332 123.892 120.570 -0.018 0.000 2.934 249 I HA 0.195 -2.617 4.170 -11.637 0.000 0.312 249 I C 0.256 176.354 176.117 -0.032 0.000 1.342 249 I CA -0.069 61.221 61.300 -0.017 0.000 0.946 249 I CB 0.080 38.090 38.000 0.017 0.000 2.034 249 I HN 0.525 nan 8.210 nan 0.000 0.604 250 D N 1.751 122.107 120.400 -0.073 0.000 2.479 250 D HA 0.273 -2.070 4.640 -11.637 0.000 0.218 250 D C 1.291 177.524 176.300 -0.113 0.000 1.177 250 D CA 0.257 54.200 54.000 -0.095 0.000 0.830 250 D CB 0.085 40.813 40.800 -0.120 0.000 1.014 250 D HN 0.460 nan 8.370 nan 0.000 0.503 251 G N 0.259 109.004 108.800 -0.091 0.000 2.155 251 G HA2 -0.067 -3.089 3.960 -11.637 0.000 0.257 251 G HA3 -0.067 -3.089 3.960 -11.637 0.000 0.257 251 G C 1.018 175.865 174.900 -0.088 0.000 0.983 251 G CA 0.303 45.359 45.100 -0.074 0.000 0.676 251 G HN 1.414 nan 8.290 nan 0.000 0.528 252 G N -1.480 107.214 108.800 -0.178 0.000 2.370 252 G HA2 -0.097 -3.120 3.960 -11.637 0.000 0.268 252 G HA3 -0.097 -3.120 3.960 -11.637 0.000 0.268 252 G C 0.788 175.366 174.900 -0.538 0.000 1.122 252 G CA 0.976 45.864 45.100 -0.353 0.000 0.963 252 G HN 0.848 nan 8.290 nan 0.000 0.500 253 M N -1.299 118.006 119.600 -0.491 0.000 2.429 253 M HA 0.217 -2.285 4.480 -11.637 0.000 0.265 253 M C 0.890 176.903 176.300 -0.478 0.000 1.120 253 M CA 1.121 56.210 55.300 -0.351 0.000 1.173 253 M CB 0.539 33.028 32.600 -0.186 0.000 1.343 253 M HN 0.138 nan 8.290 nan 0.000 0.464 254 V N 0.341 119.906 119.914 -0.582 0.000 2.680 254 V HA 0.417 -2.445 4.120 -11.637 0.000 0.309 254 V C -1.303 174.377 176.094 -0.690 0.000 1.052 254 V CA -0.721 61.298 62.300 -0.469 0.000 0.908 254 V CB 2.027 33.700 31.823 -0.250 0.000 1.001 254 V HN 0.058 nan 8.190 nan 0.000 0.431 255 F N 2.973 122.870 119.950 -0.089 0.000 2.493 255 F HA 0.610 -1.835 4.527 -11.621 0.000 0.329 255 F C 0.410 176.145 175.800 -0.107 0.000 1.126 255 F CA -0.455 57.489 58.000 -0.093 0.000 0.937 255 F CB 1.696 40.660 39.000 -0.059 0.000 1.146 255 F HN 0.393 nan 8.300 nan 0.000 0.442 256 N N 0.000 118.722 118.700 0.037 0.000 1.763 256 N HA 0.000 -2.242 4.740 -11.637 0.000 0.220 256 N CA 0.000 53.041 53.050 -0.014 0.000 0.885 256 N CB 0.000 38.416 38.487 -0.119 0.000 1.341 256 N HN 0.000 nan 8.380 nan 0.000 0.667