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 3kv2_1_A DATA FIRST_RESID 6 DATA SEQUENCE RTIGIIGAPF SKGQPRGGVE EGPTVLRKAG LLEKLKEQEC DVKDYGDLPF DATA SEQUENCE ADIPNDSPFQ IVKNPRSVGK ASEQLAGKVA EVKKNGRISL VLGGDHSLAI DATA SEQUENCE GSISGHARVH PDLGVIWVDA HTDINTPLTT TSGNLHGQPV SFLLKELKGK DATA SEQUENCE IPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYILKTLGI KYFSMTEVDR DATA SEQUENCE LGIGKVMEET LSYLLGRKKR PIHLSFDVDG LDPSFTPATG TPVVGGLTYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPSLGKT PEEVTRTVNT AVAITLACFG DATA SEQUENCE LAREGNHKPI DYL 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.326 176.300 0.044 0.000 0.893 6 R CA 0.000 56.170 56.100 0.117 0.000 0.921 6 R CB 0.000 30.363 30.300 0.105 0.000 0.687 7 T N 0.619 115.187 114.554 0.024 0.000 2.869 7 T HA 0.670 5.043 4.350 0.038 0.000 0.295 7 T C 0.464 175.136 174.700 -0.046 0.000 0.987 7 T CA -0.453 61.639 62.100 -0.014 0.000 1.109 7 T CB 0.114 68.989 68.868 0.012 0.000 0.932 7 T HN 0.329 nan 8.240 nan 0.000 0.518 8 I N 1.560 122.061 120.570 -0.115 0.000 2.562 8 I HA 0.642 4.834 4.170 0.038 0.000 0.301 8 I C 0.617 176.707 176.117 -0.044 0.000 1.003 8 I CA -1.290 59.909 61.300 -0.169 0.000 1.127 8 I CB 2.192 39.933 38.000 -0.432 0.000 1.304 8 I HN 0.893 nan 8.210 nan 0.000 0.446 9 G N 5.807 114.591 108.800 -0.027 0.000 2.814 9 G HA2 0.611 4.593 3.960 0.038 0.000 0.300 9 G HA3 0.611 4.593 3.960 0.038 0.000 0.300 9 G C -0.857 174.038 174.900 -0.008 0.000 1.406 9 G CA -0.303 44.835 45.100 0.064 0.000 1.041 9 G HN 0.280 nan 8.290 nan 0.000 0.532 10 I N 2.295 122.919 120.570 0.090 0.000 2.496 10 I HA 0.308 4.501 4.170 0.038 0.000 0.285 10 I C 0.271 176.436 176.117 0.080 0.000 1.080 10 I CA -0.365 60.966 61.300 0.052 0.000 1.404 10 I CB 1.052 39.075 38.000 0.038 0.000 1.403 10 I HN 0.300 nan 8.210 nan 0.000 0.539 11 I N 5.636 126.222 120.570 0.026 0.000 2.478 11 I HA 0.416 4.608 4.170 0.038 0.000 0.287 11 I C 0.396 176.539 176.117 0.043 0.000 1.042 11 I CA -0.589 60.725 61.300 0.025 0.000 1.067 11 I CB 1.807 39.790 38.000 -0.029 0.000 1.233 11 I HN 0.640 nan 8.210 nan 0.000 0.431 12 G N 4.312 113.136 108.800 0.040 0.000 2.353 12 G HA2 0.593 4.576 3.960 0.038 0.000 0.284 12 G HA3 0.593 4.576 3.960 0.038 0.000 0.284 12 G C -0.257 174.696 174.900 0.087 0.000 1.172 12 G CA -0.337 44.797 45.100 0.057 0.000 0.854 12 G HN 0.743 nan 8.290 nan 0.000 0.485 13 A N 4.744 127.682 122.820 0.197 0.000 3.105 13 A HA 0.612 4.955 4.320 0.038 0.000 0.336 13 A C -2.189 175.701 177.584 0.511 0.000 1.042 13 A CA -1.308 50.998 52.037 0.448 0.000 0.851 13 A CB 1.052 20.291 19.000 0.398 0.000 1.068 13 A HN 0.471 nan 8.150 nan 0.000 0.477 14 P HA 0.167 nan 4.420 nan 0.000 0.241 14 P C -0.962 176.614 177.300 0.460 0.000 1.760 14 P CA 0.403 63.718 63.100 0.358 0.000 1.081 14 P CB -0.576 31.266 31.700 0.237 0.000 1.975 15 F N 2.256 122.283 119.950 0.128 0.000 2.540 15 F HA 0.401 4.950 4.527 0.037 0.000 0.317 15 F C 0.858 176.631 175.800 -0.044 0.000 1.104 15 F CA -0.462 57.486 58.000 -0.086 0.000 0.913 15 F CB 2.256 40.966 39.000 -0.483 0.000 1.170 15 F HN 0.053 nan 8.300 nan 0.000 0.450 16 S N 2.638 117.839 115.700 -0.832 0.000 2.649 16 S HA 0.151 4.644 4.470 0.038 0.000 0.246 16 S C 0.914 175.102 174.600 -0.686 0.000 1.057 16 S CA -0.337 57.533 58.200 -0.550 0.000 1.051 16 S CB -0.168 62.858 63.200 -0.291 0.000 1.018 16 S HN 0.692 nan 8.310 nan 0.000 0.569 17 K N 1.470 121.133 120.400 -1.229 0.000 2.585 17 K HA 0.063 4.406 4.320 0.038 0.000 0.194 17 K C 1.578 178.055 176.600 -0.206 0.000 1.037 17 K CA 0.740 56.657 56.287 -0.616 0.000 0.964 17 K CB -0.402 31.824 32.500 -0.457 0.000 0.787 17 K HN 0.570 nan 8.250 nan 0.000 0.488 18 G N 1.214 109.942 108.800 -0.120 0.000 2.880 18 G HA2 -0.095 3.887 3.960 0.038 0.000 0.209 18 G HA3 -0.095 3.887 3.960 0.038 0.000 0.209 18 G C 0.269 175.067 174.900 -0.168 0.000 1.157 18 G CA 0.166 45.314 45.100 0.080 0.000 0.779 18 G HN 0.352 nan 8.290 nan 0.000 0.539 19 Q N -2.132 117.484 119.800 -0.307 0.000 2.648 19 Q HA 0.523 4.886 4.340 0.038 0.000 0.300 19 Q C -2.681 173.174 176.000 -0.241 0.000 0.954 19 Q CA -1.450 54.079 55.803 -0.456 0.000 0.757 19 Q CB 1.088 29.277 28.738 -0.914 0.000 1.482 19 Q HN -0.121 nan 8.270 nan 0.000 0.437 20 P HA 0.034 nan 4.420 nan 0.000 0.217 20 P C -0.727 176.521 177.300 -0.085 0.000 1.154 20 P CA 0.746 63.785 63.100 -0.102 0.000 0.841 20 P CB 0.245 31.908 31.700 -0.062 0.000 0.788 21 R N 0.135 120.590 120.500 -0.075 0.000 2.370 21 R HA 0.357 4.720 4.340 0.038 0.000 0.309 21 R C 1.687 177.949 176.300 -0.063 0.000 1.059 21 R CA 0.383 56.453 56.100 -0.049 0.000 0.981 21 R CB -0.616 29.673 30.300 -0.020 0.000 0.972 21 R HN 0.067 nan 8.270 nan 0.000 0.437 22 G N 2.092 110.858 108.800 -0.056 0.000 2.448 22 G HA2 -0.177 3.805 3.960 0.038 0.000 0.218 22 G HA3 -0.177 3.805 3.960 0.038 0.000 0.218 22 G C 1.390 176.265 174.900 -0.041 0.000 1.135 22 G CA 0.445 45.507 45.100 -0.063 0.000 0.784 22 G HN 0.712 nan 8.290 nan 0.000 0.543 23 G N 0.366 109.155 108.800 -0.018 0.000 2.516 23 G HA2 -0.158 3.825 3.960 0.038 0.000 0.221 23 G HA3 -0.158 3.825 3.960 0.038 0.000 0.221 23 G C 1.638 176.543 174.900 0.008 0.000 1.107 23 G CA 0.879 45.979 45.100 -0.001 0.000 0.747 23 G HN 0.371 nan 8.290 nan 0.000 0.567 24 V N 1.243 121.158 119.914 0.002 0.000 2.720 24 V HA -0.106 4.037 4.120 0.038 0.000 0.256 24 V C 2.500 178.615 176.094 0.034 0.000 1.082 24 V CA 2.369 64.681 62.300 0.021 0.000 1.101 24 V CB -0.225 31.611 31.823 0.022 0.000 0.693 24 V HN 0.648 nan 8.190 nan 0.000 0.479 25 E N -0.413 119.798 120.200 0.018 0.000 2.516 25 E HA -0.100 4.273 4.350 0.038 0.000 0.199 25 E C 1.615 178.257 176.600 0.071 0.000 1.069 25 E CA 0.613 57.047 56.400 0.057 0.000 0.876 25 E CB -0.301 29.424 29.700 0.041 0.000 0.843 25 E HN 0.524 nan 8.360 nan 0.000 0.530 26 E N 0.503 120.733 120.200 0.050 0.000 2.479 26 E HA 0.105 4.478 4.350 0.038 0.000 0.193 26 E C 1.867 178.497 176.600 0.049 0.000 1.049 26 E CA 0.599 57.027 56.400 0.046 0.000 0.870 26 E CB -0.034 29.686 29.700 0.033 0.000 0.944 26 E HN 0.428 nan 8.360 nan 0.000 0.492 27 G N 2.837 111.671 108.800 0.057 0.000 2.529 27 G HA2 -0.255 3.728 3.960 0.038 0.000 0.219 27 G HA3 -0.255 3.728 3.960 0.038 0.000 0.219 27 G C -0.796 174.135 174.900 0.052 0.000 1.177 27 G CA 0.694 45.827 45.100 0.055 0.000 0.773 27 G HN 0.301 nan 8.290 nan 0.000 0.573 28 P HA -0.079 nan 4.420 nan 0.000 0.216 28 P C 2.112 179.435 177.300 0.039 0.000 1.153 28 P CA 2.044 65.177 63.100 0.055 0.000 0.858 28 P CB -0.298 31.443 31.700 0.069 0.000 0.789 29 T N -0.156 114.422 114.554 0.039 0.000 2.652 29 T HA -0.156 4.217 4.350 0.038 0.000 0.267 29 T C 1.807 176.522 174.700 0.024 0.000 1.039 29 T CA 2.172 64.289 62.100 0.029 0.000 1.153 29 T CB -1.275 67.611 68.868 0.029 0.000 0.863 29 T HN 0.035 nan 8.240 nan 0.000 0.428 30 V N 0.335 120.266 119.914 0.027 0.000 2.515 30 V HA -0.010 4.133 4.120 0.038 0.000 0.250 30 V C 2.309 178.415 176.094 0.021 0.000 1.058 30 V CA 1.355 63.669 62.300 0.024 0.000 1.064 30 V CB -1.195 30.645 31.823 0.027 0.000 0.675 30 V HN 0.418 nan 8.190 nan 0.000 0.461 31 L N -0.550 120.686 121.223 0.022 0.000 2.072 31 L HA -0.029 4.334 4.340 0.038 0.000 0.205 31 L C 3.121 179.998 176.870 0.012 0.000 1.079 31 L CA 1.692 56.541 54.840 0.017 0.000 0.752 31 L CB -0.569 41.500 42.059 0.017 0.000 0.906 31 L HN 0.206 nan 8.230 nan 0.000 0.436 32 R N 0.366 120.874 120.500 0.013 0.000 2.075 32 R HA -0.125 4.238 4.340 0.038 0.000 0.232 32 R C 2.241 178.545 176.300 0.006 0.000 1.126 32 R CA 1.106 57.210 56.100 0.008 0.000 0.963 32 R CB -0.145 30.160 30.300 0.008 0.000 0.858 32 R HN 0.310 nan 8.270 nan 0.000 0.435 33 K N 0.199 120.605 120.400 0.009 0.000 2.280 33 K HA -0.065 4.278 4.320 0.038 0.000 0.202 33 K C 1.676 178.281 176.600 0.008 0.000 1.047 33 K CA 1.123 57.415 56.287 0.008 0.000 0.942 33 K CB 0.039 32.546 32.500 0.011 0.000 0.739 33 K HN 0.127 nan 8.250 nan 0.000 0.457 34 A N 0.455 123.281 122.820 0.009 0.000 2.238 34 A HA 0.177 4.520 4.320 0.038 0.000 0.208 34 A C 1.240 178.827 177.584 0.005 0.000 1.177 34 A CA 0.708 52.750 52.037 0.010 0.000 0.804 34 A CB -0.314 18.693 19.000 0.013 0.000 0.823 34 A HN 0.376 nan 8.150 nan 0.000 0.482 35 G N -1.179 107.622 108.800 0.002 0.000 2.149 35 G HA2 -0.231 3.751 3.960 0.038 0.000 0.235 35 G HA3 -0.231 3.751 3.960 0.038 0.000 0.235 35 G C 0.652 175.548 174.900 -0.007 0.000 1.018 35 G CA 0.478 45.576 45.100 -0.003 0.000 0.728 35 G HN 0.840 nan 8.290 nan 0.000 0.508 36 L N -0.015 121.204 121.223 -0.006 0.000 2.012 36 L HA 0.094 4.457 4.340 0.038 0.000 0.210 36 L C 2.742 179.598 176.870 -0.023 0.000 1.073 36 L CA 2.631 57.464 54.840 -0.010 0.000 0.748 36 L CB -0.428 41.628 42.059 -0.005 0.000 0.891 36 L HN 0.439 nan 8.230 nan 0.000 0.431 37 L N -0.950 120.258 121.223 -0.025 0.000 2.046 37 L HA -0.197 4.166 4.340 0.038 0.000 0.208 37 L C 2.528 179.374 176.870 -0.039 0.000 1.077 37 L CA 1.218 56.035 54.840 -0.039 0.000 0.747 37 L CB -0.632 41.408 42.059 -0.032 0.000 0.896 37 L HN 0.250 nan 8.230 nan 0.000 0.432 38 E N 0.136 120.320 120.200 -0.027 0.000 2.051 38 E HA -0.176 4.196 4.350 0.038 0.000 0.192 38 E C 2.164 178.750 176.600 -0.024 0.000 0.991 38 E CA 0.945 57.332 56.400 -0.023 0.000 0.799 38 E CB -0.129 29.561 29.700 -0.015 0.000 0.748 38 E HN 0.202 nan 8.360 nan 0.000 0.449 39 K N 0.451 120.839 120.400 -0.021 0.000 2.063 39 K HA -0.088 4.255 4.320 0.038 0.000 0.208 39 K C 2.250 178.833 176.600 -0.028 0.000 1.048 39 K CA 0.907 57.183 56.287 -0.019 0.000 0.928 39 K CB -0.542 31.951 32.500 -0.013 0.000 0.713 39 K HN 0.219 nan 8.250 nan 0.000 0.442 40 L N 0.995 122.194 121.223 -0.041 0.000 2.046 40 L HA -0.175 4.188 4.340 0.038 0.000 0.208 40 L C 2.427 179.256 176.870 -0.068 0.000 1.077 40 L CA 1.364 56.163 54.840 -0.068 0.000 0.747 40 L CB -0.325 41.658 42.059 -0.126 0.000 0.896 40 L HN 0.185 nan 8.230 nan 0.000 0.432 41 K N 0.022 120.388 120.400 -0.057 0.000 2.148 41 K HA -0.150 4.193 4.320 0.038 0.000 0.204 41 K C 1.808 178.390 176.600 -0.030 0.000 1.050 41 K CA 0.976 57.235 56.287 -0.046 0.000 0.942 41 K CB -0.057 32.419 32.500 -0.040 0.000 0.724 41 K HN 0.373 nan 8.250 nan 0.000 0.446 42 E N 0.867 121.053 120.200 -0.024 0.000 2.331 42 E HA -0.149 4.224 4.350 0.038 0.000 0.199 42 E C 0.445 177.038 176.600 -0.011 0.000 1.008 42 E CA 0.838 57.230 56.400 -0.013 0.000 0.843 42 E CB 0.107 29.801 29.700 -0.010 0.000 0.761 42 E HN 0.376 nan 8.360 nan 0.000 0.507 43 Q N 0.036 119.823 119.800 -0.021 0.000 2.207 43 Q HA 0.118 4.480 4.340 0.038 0.000 0.237 43 Q C 0.097 176.087 176.000 -0.017 0.000 0.998 43 Q CA -0.419 55.372 55.803 -0.021 0.000 0.951 43 Q CB 0.637 29.355 28.738 -0.033 0.000 1.213 43 Q HN 0.126 nan 8.270 nan 0.000 0.499 44 E N -0.481 119.714 120.200 -0.008 0.000 2.651 44 E HA 0.080 4.452 4.350 0.038 0.000 0.236 44 E C -0.897 175.700 176.600 -0.005 0.000 1.422 44 E CA -0.180 56.221 56.400 0.002 0.000 1.534 44 E CB -0.478 29.233 29.700 0.018 0.000 1.381 44 E HN 0.224 nan 8.360 nan 0.000 0.435 45 C N 1.494 120.775 119.300 -0.032 0.000 2.303 45 C HA 0.284 4.766 4.460 0.038 0.000 0.326 45 C C -0.002 174.944 174.990 -0.073 0.000 1.285 45 C CA -1.130 57.847 59.018 -0.067 0.000 1.675 45 C CB 0.574 28.236 27.740 -0.132 0.000 2.289 45 C HN 0.490 nan 8.230 nan 0.000 0.512 46 D N 2.840 123.199 120.400 -0.067 0.000 2.380 46 D HA 0.336 4.998 4.640 0.038 0.000 0.230 46 D C -0.711 175.543 176.300 -0.077 0.000 1.154 46 D CA 0.194 54.161 54.000 -0.055 0.000 0.859 46 D CB 1.048 41.830 40.800 -0.030 0.000 1.045 46 D HN 0.335 nan 8.370 nan 0.000 0.495 47 V N 4.750 124.617 119.914 -0.079 0.000 2.435 47 V HA 0.384 4.526 4.120 0.038 0.000 0.290 47 V C 0.184 176.251 176.094 -0.046 0.000 1.030 47 V CA -0.743 61.508 62.300 -0.082 0.000 0.881 47 V CB 1.884 33.644 31.823 -0.104 0.000 0.983 47 V HN 0.322 nan 8.190 nan 0.000 0.445 48 K N 2.651 123.047 120.400 -0.007 0.000 2.502 48 K HA 0.389 4.732 4.320 0.038 0.000 0.254 48 K C -1.048 175.581 176.600 0.047 0.000 0.947 48 K CA -0.587 55.687 56.287 -0.022 0.000 0.834 48 K CB 2.105 34.581 32.500 -0.039 0.000 1.112 48 K HN 0.669 nan 8.250 nan 0.000 0.427 49 D N 2.331 122.718 120.400 -0.021 0.000 2.316 49 D HA 0.082 4.744 4.640 0.038 0.000 0.245 49 D C -0.045 176.257 176.300 0.004 0.000 1.171 49 D CA -0.223 53.800 54.000 0.037 0.000 0.856 49 D CB 0.539 41.335 40.800 -0.007 0.000 1.090 49 D HN 0.357 nan 8.370 nan 0.000 0.476 50 Y N 2.415 122.691 120.300 -0.041 0.000 2.471 50 Y HA 0.235 4.808 4.550 0.038 0.000 0.286 50 Y C 1.717 177.587 175.900 -0.050 0.000 1.188 50 Y CA 0.486 58.560 58.100 -0.043 0.000 1.286 50 Y CB -0.133 38.304 38.460 -0.039 0.000 1.072 50 Y HN 0.655 nan 8.280 nan 0.000 0.517 51 G N 0.284 109.126 108.800 0.070 0.000 2.796 51 G HA2 -0.231 3.752 3.960 0.038 0.000 0.226 51 G HA3 -0.231 3.752 3.960 0.038 0.000 0.226 51 G C -1.085 173.817 174.900 0.004 0.000 1.381 51 G CA -0.654 44.456 45.100 0.016 0.000 0.867 51 G HN 0.144 nan 8.290 nan 0.000 0.552 52 D N 0.478 120.860 120.400 -0.031 0.000 2.249 52 D HA 0.437 5.100 4.640 0.038 0.000 0.246 52 D C 0.965 177.163 176.300 -0.170 0.000 1.114 52 D CA -0.214 53.747 54.000 -0.065 0.000 0.854 52 D CB 1.184 41.962 40.800 -0.038 0.000 1.132 52 D HN 0.493 nan 8.370 nan 0.000 0.461 53 L N 4.357 125.395 121.223 -0.309 0.000 2.513 53 L HA 0.128 4.490 4.340 0.038 0.000 0.272 53 L C -1.709 174.719 176.870 -0.735 0.000 1.187 53 L CA -1.210 53.297 54.840 -0.555 0.000 0.895 53 L CB 0.034 41.606 42.059 -0.811 0.000 1.147 53 L HN 0.114 nan 8.230 nan 0.000 0.483 54 P HA 0.095 nan 4.420 nan 0.000 0.274 54 P C -0.853 176.303 177.300 -0.240 0.000 1.470 54 P CA -0.298 62.639 63.100 -0.270 0.000 1.001 54 P CB 0.048 31.665 31.700 -0.138 0.000 1.332 55 F N 2.700 122.670 119.950 0.032 0.000 2.439 55 F HA 0.329 4.879 4.527 0.039 0.000 0.356 55 F C 1.494 177.323 175.800 0.048 0.000 1.161 55 F CA -0.653 57.371 58.000 0.040 0.000 1.151 55 F CB -0.213 38.862 39.000 0.124 0.000 1.222 55 F HN 0.320 nan 8.300 nan 0.000 0.558 56 A N 2.769 125.697 122.820 0.179 0.000 2.520 56 A HA 0.030 4.373 4.320 0.038 0.000 0.235 56 A C 0.442 178.102 177.584 0.127 0.000 1.065 56 A CA -0.379 51.725 52.037 0.112 0.000 0.764 56 A CB 0.066 19.102 19.000 0.061 0.000 1.002 56 A HN 0.655 nan 8.150 nan 0.000 0.502 57 D N 1.123 121.579 120.400 0.093 0.000 2.351 57 D HA 0.281 4.944 4.640 0.038 0.000 0.251 57 D C -0.628 175.710 176.300 0.065 0.000 1.137 57 D CA 0.164 54.213 54.000 0.082 0.000 0.879 57 D CB 0.429 41.265 40.800 0.060 0.000 1.181 57 D HN 0.363 nan 8.370 nan 0.000 0.448 58 I N 6.242 126.852 120.570 0.067 0.000 2.460 58 I HA 0.140 4.332 4.170 0.038 0.000 0.277 58 I C -1.582 174.564 176.117 0.048 0.000 1.057 58 I CA -1.925 59.407 61.300 0.053 0.000 1.179 58 I CB 1.639 39.672 38.000 0.055 0.000 1.329 58 I HN 0.224 nan 8.210 nan 0.000 0.478 59 P HA -0.100 nan 4.420 nan 0.000 0.216 59 P C 0.100 177.421 177.300 0.036 0.000 1.150 59 P CA 1.249 64.369 63.100 0.034 0.000 0.837 59 P CB 0.140 31.858 31.700 0.029 0.000 0.786 60 N N 1.198 119.921 118.700 0.038 0.000 2.558 60 N HA 0.102 4.865 4.740 0.038 0.000 0.233 60 N C -0.642 174.898 175.510 0.051 0.000 1.038 60 N CA 0.211 53.286 53.050 0.041 0.000 0.934 60 N CB 0.359 38.869 38.487 0.038 0.000 1.175 60 N HN -0.009 nan 8.380 nan 0.000 0.512 61 D N 0.797 121.231 120.400 0.057 0.000 2.978 61 D HA 0.093 4.755 4.640 0.038 0.000 0.268 61 D C -0.717 175.632 176.300 0.080 0.000 1.252 61 D CA -0.173 53.871 54.000 0.073 0.000 0.771 61 D CB 0.320 41.165 40.800 0.074 0.000 1.361 61 D HN 0.054 nan 8.370 nan 0.000 0.558 62 S N 1.391 117.140 115.700 0.080 0.000 2.585 62 S HA 0.426 4.919 4.470 0.038 0.000 0.273 62 S C -2.208 172.458 174.600 0.111 0.000 1.339 62 S CA -0.748 57.500 58.200 0.079 0.000 1.028 62 S CB 0.849 64.089 63.200 0.066 0.000 0.906 62 S HN 0.303 nan 8.310 nan 0.000 0.528 63 P HA 0.071 nan 4.420 nan 0.000 0.267 63 P C -0.808 176.591 177.300 0.166 0.000 1.200 63 P CA -0.132 63.044 63.100 0.127 0.000 0.772 63 P CB 0.207 31.951 31.700 0.073 0.000 0.855 64 F N 3.955 123.950 119.950 0.074 0.000 2.335 64 F HA 0.214 4.750 4.527 0.014 0.000 0.365 64 F C 1.129 176.959 175.800 0.050 0.000 1.122 64 F CA 0.121 58.163 58.000 0.069 0.000 1.151 64 F CB -0.261 38.796 39.000 0.095 0.000 1.282 64 F HN 0.530 nan 8.300 nan 0.000 0.513 65 Q N 2.464 122.009 119.800 -0.425 0.000 1.823 65 Q HA -0.370 3.993 4.340 0.038 0.000 0.353 65 Q C 0.810 176.729 176.000 -0.135 0.000 0.724 65 Q CA 2.042 57.628 55.803 -0.362 0.000 0.937 65 Q CB -1.323 27.078 28.738 -0.562 0.000 2.739 65 Q HN 0.729 nan 8.270 nan 0.000 0.718 66 I N 0.779 121.298 120.570 -0.085 0.000 3.462 66 I HA 0.103 4.296 4.170 0.038 0.000 0.290 66 I C 0.243 176.391 176.117 0.052 0.000 1.236 66 I CA 0.561 61.855 61.300 -0.010 0.000 1.418 66 I CB 0.887 38.882 38.000 -0.008 0.000 1.102 66 I HN 0.214 nan 8.210 nan 0.000 0.441 67 V N 3.584 123.565 119.914 0.111 0.000 2.485 67 V HA 0.012 4.155 4.120 0.038 0.000 0.287 67 V C 0.378 176.577 176.094 0.176 0.000 1.022 67 V CA -0.018 62.391 62.300 0.181 0.000 1.067 67 V CB -0.541 31.464 31.823 0.303 0.000 0.967 67 V HN 0.205 nan 8.190 nan 0.000 0.479 68 K N 4.535 125.018 120.400 0.139 0.000 2.143 68 K HA 0.378 4.721 4.320 0.038 0.000 0.272 68 K C 0.531 177.215 176.600 0.140 0.000 1.001 68 K CA -0.662 55.694 56.287 0.116 0.000 0.915 68 K CB 0.458 32.997 32.500 0.065 0.000 1.047 68 K HN 0.699 nan 8.250 nan 0.000 0.458 69 N N 1.001 119.778 118.700 0.127 0.000 2.716 69 N HA -0.146 4.616 4.740 0.038 0.000 0.250 69 N C -1.885 173.744 175.510 0.198 0.000 1.033 69 N CA 0.529 53.661 53.050 0.136 0.000 0.727 69 N CB -1.165 37.383 38.487 0.101 0.000 0.950 69 N HN 0.570 nan 8.380 nan 0.000 0.541 70 P HA -0.188 nan 4.420 nan 0.000 0.216 70 P C 1.277 178.695 177.300 0.196 0.000 1.150 70 P CA 1.392 64.704 63.100 0.353 0.000 0.837 70 P CB 0.142 32.060 31.700 0.365 0.000 0.786 71 R N -0.187 120.376 120.500 0.105 0.000 2.090 71 R HA 0.021 4.383 4.340 0.038 0.000 0.228 71 R C 2.727 179.006 176.300 -0.035 0.000 1.110 71 R CA 1.389 57.490 56.100 0.002 0.000 0.973 71 R CB -0.737 29.585 30.300 0.037 0.000 0.869 71 R HN 0.192 nan 8.270 nan 0.000 0.440 72 S N 0.441 116.176 115.700 0.058 0.000 2.368 72 S HA -0.086 4.407 4.470 0.038 0.000 0.224 72 S C 2.125 176.755 174.600 0.050 0.000 1.029 72 S CA 1.151 59.420 58.200 0.115 0.000 0.988 72 S CB -0.095 63.240 63.200 0.225 0.000 0.838 72 S HN 0.054 nan 8.310 nan 0.000 0.462 73 V N 1.692 121.685 119.914 0.132 0.000 2.307 73 V HA -0.097 4.046 4.120 0.038 0.000 0.245 73 V C 2.665 178.550 176.094 -0.348 0.000 1.045 73 V CA 1.916 64.221 62.300 0.008 0.000 1.024 73 V CB -1.508 30.503 31.823 0.313 0.000 0.651 73 V HN 0.574 nan 8.190 nan 0.000 0.449 74 G N -0.056 108.354 108.800 -0.650 0.000 2.440 74 G HA2 -0.335 3.647 3.960 0.038 0.000 0.218 74 G HA3 -0.335 3.647 3.960 0.038 0.000 0.218 74 G C 1.606 176.263 174.900 -0.406 0.000 1.154 74 G CA 1.293 45.721 45.100 -1.120 0.000 0.767 74 G HN 0.477 nan 8.290 nan 0.000 0.552 75 K N 1.068 121.255 120.400 -0.355 0.000 2.062 75 K HA 0.237 4.580 4.320 0.038 0.000 0.205 75 K C 2.660 179.055 176.600 -0.341 0.000 1.051 75 K CA 1.431 57.538 56.287 -0.300 0.000 0.941 75 K CB -0.623 31.772 32.500 -0.175 0.000 0.719 75 K HN 0.150 nan 8.250 nan 0.000 0.440 76 A N -0.111 122.416 122.820 -0.488 0.000 1.902 76 A HA -0.129 4.213 4.320 0.038 0.000 0.217 76 A C 2.312 179.630 177.584 -0.443 0.000 1.181 76 A CA 2.171 53.783 52.037 -0.708 0.000 0.623 76 A CB -0.875 16.991 19.000 -1.891 0.000 0.818 76 A HN 0.357 nan 8.150 nan 0.000 0.443 77 S N -1.129 114.343 115.700 -0.379 0.000 2.406 77 S HA -0.117 4.375 4.470 0.038 0.000 0.228 77 S C 1.957 176.343 174.600 -0.357 0.000 1.020 77 S CA 1.182 59.303 58.200 -0.132 0.000 0.965 77 S CB -0.179 63.136 63.200 0.191 0.000 0.798 77 S HN 0.745 nan 8.310 nan 0.000 0.488 78 E N 1.053 120.784 120.200 -0.782 0.000 2.077 78 E HA -0.199 4.174 4.350 0.038 0.000 0.193 78 E C 2.009 178.197 176.600 -0.687 0.000 0.989 78 E CA 1.045 56.561 56.400 -1.474 0.000 0.800 78 E CB -0.055 28.708 29.700 -1.561 0.000 0.746 78 E HN 0.565 nan 8.360 nan 0.000 0.452 79 Q N 0.106 119.683 119.800 -0.372 0.000 2.046 79 Q HA -0.161 4.202 4.340 0.038 0.000 0.200 79 Q C 2.377 178.313 176.000 -0.106 0.000 0.975 79 Q CA 1.183 56.883 55.803 -0.172 0.000 0.836 79 Q CB -0.172 28.556 28.738 -0.016 0.000 0.896 79 Q HN 0.273 nan 8.270 nan 0.000 0.428 80 L N 0.947 122.150 121.223 -0.035 0.000 2.046 80 L HA -0.094 4.269 4.340 0.038 0.000 0.208 80 L C 2.179 179.033 176.870 -0.028 0.000 1.077 80 L CA 2.031 56.882 54.840 0.018 0.000 0.747 80 L CB -0.881 41.232 42.059 0.090 0.000 0.896 80 L HN 0.124 nan 8.230 nan 0.000 0.432 81 A N -0.327 122.443 122.820 -0.083 0.000 1.908 81 A HA -0.126 4.217 4.320 0.038 0.000 0.218 81 A C 2.358 179.915 177.584 -0.044 0.000 1.181 81 A CA 1.749 53.768 52.037 -0.031 0.000 0.627 81 A CB -1.637 17.326 19.000 -0.062 0.000 0.818 81 A HN 0.547 nan 8.150 nan 0.000 0.445 82 G N -0.366 108.370 108.800 -0.107 0.000 2.418 82 G HA2 -0.259 3.724 3.960 0.038 0.000 0.217 82 G HA3 -0.259 3.724 3.960 0.038 0.000 0.217 82 G C 1.640 176.508 174.900 -0.053 0.000 1.158 82 G CA 1.487 46.541 45.100 -0.078 0.000 0.771 82 G HN 0.546 nan 8.290 nan 0.000 0.545 83 K N 0.419 120.783 120.400 -0.061 0.000 2.057 83 K HA 0.031 4.374 4.320 0.038 0.000 0.206 83 K C 2.488 179.020 176.600 -0.114 0.000 1.050 83 K CA 1.125 57.370 56.287 -0.070 0.000 0.935 83 K CB -0.723 31.736 32.500 -0.067 0.000 0.715 83 K HN 0.157 nan 8.250 nan 0.000 0.439 84 V N 0.985 120.855 119.914 -0.073 0.000 2.343 84 V HA -0.225 3.918 4.120 0.038 0.000 0.247 84 V C 2.341 178.409 176.094 -0.043 0.000 1.051 84 V CA 1.954 64.214 62.300 -0.066 0.000 1.036 84 V CB -0.890 30.944 31.823 0.019 0.000 0.654 84 V HN 0.483 nan 8.190 nan 0.000 0.451 85 A N 0.022 122.839 122.820 -0.005 0.000 1.933 85 A HA -0.260 4.083 4.320 0.038 0.000 0.218 85 A C 2.191 179.770 177.584 -0.009 0.000 1.175 85 A CA 2.115 54.161 52.037 0.015 0.000 0.628 85 A CB -0.462 18.549 19.000 0.020 0.000 0.814 85 A HN 0.585 nan 8.150 nan 0.000 0.444 86 E N 0.031 120.214 120.200 -0.029 0.000 2.028 86 E HA -0.129 4.244 4.350 0.038 0.000 0.191 86 E C 1.926 178.508 176.600 -0.030 0.000 0.988 86 E CA 1.668 58.062 56.400 -0.009 0.000 0.799 86 E CB -0.789 28.923 29.700 0.020 0.000 0.755 86 E HN 0.298 nan 8.360 nan 0.000 0.447 87 V N 0.532 120.337 119.914 -0.182 0.000 2.392 87 V HA -0.226 3.917 4.120 0.038 0.000 0.249 87 V C 1.892 177.938 176.094 -0.079 0.000 1.059 87 V CA 2.111 64.243 62.300 -0.281 0.000 1.051 87 V CB -0.386 31.042 31.823 -0.658 0.000 0.658 87 V HN 0.167 nan 8.190 nan 0.000 0.455 88 K N 0.396 120.773 120.400 -0.039 0.000 2.097 88 K HA -0.109 4.234 4.320 0.038 0.000 0.205 88 K C 2.128 178.773 176.600 0.074 0.000 1.050 88 K CA 1.577 57.898 56.287 0.057 0.000 0.938 88 K CB -0.451 32.123 32.500 0.124 0.000 0.718 88 K HN 0.521 nan 8.250 nan 0.000 0.442 89 K N 0.751 121.172 120.400 0.035 0.000 2.283 89 K HA -0.007 4.335 4.320 0.038 0.000 0.202 89 K C 1.112 177.743 176.600 0.051 0.000 1.048 89 K CA 0.602 56.908 56.287 0.031 0.000 0.948 89 K CB 0.036 32.546 32.500 0.017 0.000 0.742 89 K HN 0.095 nan 8.250 nan 0.000 0.458 90 N N 0.291 119.031 118.700 0.066 0.000 2.383 90 N HA -0.002 4.761 4.740 0.038 0.000 0.192 90 N C 0.562 176.119 175.510 0.078 0.000 1.141 90 N CA 0.789 53.891 53.050 0.085 0.000 0.851 90 N CB 0.921 39.497 38.487 0.148 0.000 0.976 90 N HN 0.308 nan 8.380 nan 0.000 0.465 91 G N 1.194 110.042 108.800 0.079 0.000 2.198 91 G HA2 -0.310 3.673 3.960 0.038 0.000 0.257 91 G HA3 -0.310 3.673 3.960 0.038 0.000 0.257 91 G C -0.036 174.906 174.900 0.070 0.000 1.042 91 G CA -0.032 45.118 45.100 0.083 0.000 0.791 91 G HN 0.336 nan 8.290 nan 0.000 0.502 92 R N -1.067 119.469 120.500 0.060 0.000 2.778 92 R HA 0.640 5.003 4.340 0.038 0.000 0.277 92 R C 0.361 176.668 176.300 0.012 0.000 0.977 92 R CA -1.133 54.989 56.100 0.037 0.000 0.950 92 R CB 1.499 31.827 30.300 0.046 0.000 1.165 92 R HN 0.204 nan 8.270 nan 0.000 0.474 93 I N 2.293 122.876 120.570 0.021 0.000 2.436 93 I HA 0.010 4.203 4.170 0.038 0.000 0.289 93 I C 0.545 176.657 176.117 -0.007 0.000 1.083 93 I CA 0.066 61.386 61.300 0.034 0.000 1.372 93 I CB 0.939 39.048 38.000 0.182 0.000 1.408 93 I HN 0.629 nan 8.210 nan 0.000 0.516 94 S N 7.766 123.422 115.700 -0.074 0.000 2.531 94 S HA 0.382 4.875 4.470 0.038 0.000 0.279 94 S C -0.435 174.156 174.600 -0.016 0.000 1.305 94 S CA -0.757 57.388 58.200 -0.091 0.000 1.058 94 S CB 1.303 64.425 63.200 -0.130 0.000 0.899 94 S HN 0.598 nan 8.310 nan 0.000 0.493 95 L N 4.270 125.493 121.223 0.000 0.000 2.353 95 L HA 0.480 4.843 4.340 0.038 0.000 0.270 95 L C -1.341 175.547 176.870 0.030 0.000 1.003 95 L CA -0.779 54.095 54.840 0.056 0.000 0.862 95 L CB 1.167 43.277 42.059 0.086 0.000 1.221 95 L HN 0.607 nan 8.230 nan 0.000 0.430 96 V N 6.039 125.976 119.914 0.038 0.000 2.383 96 V HA 0.297 4.440 4.120 0.038 0.000 0.275 96 V C 0.313 176.443 176.094 0.061 0.000 1.036 96 V CA -0.363 61.972 62.300 0.057 0.000 0.889 96 V CB 1.496 33.373 31.823 0.089 0.000 0.985 96 V HN 0.570 nan 8.190 nan 0.000 0.459 97 L N 5.472 126.735 121.223 0.067 0.000 2.255 97 L HA 0.596 4.959 4.340 0.038 0.000 0.289 97 L C 0.983 177.910 176.870 0.095 0.000 1.046 97 L CA -0.049 54.829 54.840 0.064 0.000 0.816 97 L CB 0.957 43.048 42.059 0.054 0.000 1.197 97 L HN 0.751 nan 8.230 nan 0.000 0.427 98 G N 1.470 110.323 108.800 0.087 0.000 2.537 98 G HA2 0.666 4.649 3.960 0.038 0.000 0.297 98 G HA3 0.666 4.649 3.960 0.038 0.000 0.297 98 G C -0.005 174.960 174.900 0.108 0.000 1.310 98 G CA -0.090 45.082 45.100 0.119 0.000 1.027 98 G HN 0.900 nan 8.290 nan 0.000 0.505 99 G N -0.704 108.168 108.800 0.120 0.000 2.719 99 G HA2 0.278 4.261 3.960 0.038 0.000 0.686 99 G HA3 0.278 4.261 3.960 0.038 0.000 0.686 99 G C -0.395 174.594 174.900 0.148 0.000 1.201 99 G CA 0.149 45.345 45.100 0.161 0.000 0.768 99 G HN 1.280 nan 8.290 nan 0.000 0.629 100 D N -0.721 119.787 120.400 0.181 0.000 2.358 100 D HA 0.358 5.020 4.640 0.038 0.000 0.244 100 D C 1.142 177.629 176.300 0.311 0.000 1.163 100 D CA -0.246 53.890 54.000 0.226 0.000 0.945 100 D CB 0.595 41.506 40.800 0.185 0.000 1.152 100 D HN 0.605 nan 8.370 nan 0.000 0.451 101 H N -0.892 118.331 119.070 0.254 0.000 2.545 101 H HA -0.099 4.480 4.556 0.039 0.000 0.282 101 H C 1.693 177.184 175.328 0.272 0.000 1.020 101 H CA 0.629 56.809 56.048 0.221 0.000 1.243 101 H CB 0.371 30.253 29.762 0.199 0.000 1.377 101 H HN 0.521 nan 8.280 nan 0.000 0.581 102 S N 0.159 116.108 115.700 0.415 0.000 2.440 102 S HA -0.149 4.344 4.470 0.038 0.000 0.238 102 S C 1.929 176.669 174.600 0.232 0.000 1.010 102 S CA 0.720 59.102 58.200 0.304 0.000 0.972 102 S CB -0.485 62.901 63.200 0.309 0.000 0.774 102 S HN 0.424 nan 8.310 nan 0.000 0.501 103 L N 1.083 122.448 121.223 0.237 0.000 2.353 103 L HA -0.014 4.349 4.340 0.038 0.000 0.220 103 L C 3.019 180.015 176.870 0.210 0.000 1.133 103 L CA 0.777 55.708 54.840 0.152 0.000 0.798 103 L CB -0.818 41.331 42.059 0.150 0.000 0.922 103 L HN 0.471 nan 8.230 nan 0.000 0.445 104 A N 0.617 123.610 122.820 0.289 0.000 1.978 104 A HA -0.201 4.142 4.320 0.038 0.000 0.220 104 A C 2.206 179.938 177.584 0.247 0.000 1.170 104 A CA 1.480 53.697 52.037 0.300 0.000 0.636 104 A CB -0.590 18.617 19.000 0.345 0.000 0.810 104 A HN 0.404 nan 8.150 nan 0.000 0.448 105 I N -0.506 120.196 120.570 0.220 0.000 2.163 105 I HA -0.241 3.952 4.170 0.038 0.000 0.243 105 I C 2.682 178.967 176.117 0.280 0.000 1.085 105 I CA 1.388 62.806 61.300 0.197 0.000 1.347 105 I CB -0.704 37.374 38.000 0.129 0.000 1.044 105 I HN 0.398 nan 8.210 nan 0.000 0.408 106 G N -0.697 108.279 108.800 0.293 0.000 2.403 106 G HA2 -0.218 3.765 3.960 0.038 0.000 0.216 106 G HA3 -0.218 3.765 3.960 0.038 0.000 0.216 106 G C 1.759 176.777 174.900 0.198 0.000 1.154 106 G CA 0.848 46.120 45.100 0.286 0.000 0.784 106 G HN 0.355 nan 8.290 nan 0.000 0.538 107 S N 0.200 116.010 115.700 0.183 0.000 2.356 107 S HA -0.038 4.455 4.470 0.038 0.000 0.223 107 S C 2.381 177.075 174.600 0.156 0.000 1.032 107 S CA 1.027 59.343 58.200 0.194 0.000 1.005 107 S CB -0.263 63.096 63.200 0.265 0.000 0.867 107 S HN 0.346 nan 8.310 nan 0.000 0.449 108 I N 0.799 121.389 120.570 0.035 0.000 2.439 108 I HA -0.080 4.112 4.170 0.038 0.000 0.251 108 I C 2.500 178.643 176.117 0.044 0.000 1.139 108 I CA 0.732 61.950 61.300 -0.137 0.000 1.438 108 I CB -0.423 37.469 38.000 -0.179 0.000 1.085 108 I HN 0.270 nan 8.210 nan 0.000 0.427 109 S N 0.995 116.775 115.700 0.134 0.000 2.356 109 S HA -0.109 4.384 4.470 0.038 0.000 0.223 109 S C 2.146 176.856 174.600 0.183 0.000 1.032 109 S CA 1.511 59.819 58.200 0.182 0.000 1.005 109 S CB -0.660 62.741 63.200 0.334 0.000 0.867 109 S HN 0.616 nan 8.310 nan 0.000 0.449 110 G N 0.206 109.117 108.800 0.185 0.000 2.422 110 G HA2 -0.237 3.746 3.960 0.038 0.000 0.218 110 G HA3 -0.237 3.746 3.960 0.038 0.000 0.218 110 G C 1.141 176.153 174.900 0.187 0.000 1.146 110 G CA 0.939 46.127 45.100 0.146 0.000 0.769 110 G HN 0.667 nan 8.290 nan 0.000 0.547 111 H N 0.458 119.585 119.070 0.096 0.000 2.353 111 H HA 0.065 4.644 4.556 0.038 0.000 0.300 111 H C 2.712 178.121 175.328 0.135 0.000 1.090 111 H CA 0.825 56.957 56.048 0.140 0.000 1.327 111 H CB 0.139 30.002 29.762 0.168 0.000 1.383 111 H HN 0.355 nan 8.280 nan 0.000 0.508 112 A N 0.788 123.684 122.820 0.126 0.000 2.119 112 A HA -0.068 4.275 4.320 0.038 0.000 0.217 112 A C 2.325 179.940 177.584 0.050 0.000 1.153 112 A CA 0.580 52.636 52.037 0.031 0.000 0.692 112 A CB -0.262 18.740 19.000 0.004 0.000 0.799 112 A HN 0.428 nan 8.150 nan 0.000 0.458 113 R N -0.765 119.779 120.500 0.074 0.000 2.092 113 R HA -0.055 4.307 4.340 0.038 0.000 0.231 113 R C 1.747 178.043 176.300 -0.007 0.000 1.119 113 R CA 1.551 57.677 56.100 0.043 0.000 0.970 113 R CB -0.263 30.072 30.300 0.058 0.000 0.864 113 R HN 0.411 nan 8.270 nan 0.000 0.440 114 V N -0.443 119.455 119.914 -0.026 0.000 2.725 114 V HA -0.049 4.094 4.120 0.038 0.000 0.247 114 V C 0.602 176.432 176.094 -0.439 0.000 1.058 114 V CA 0.994 63.166 62.300 -0.214 0.000 1.080 114 V CB -0.161 31.528 31.823 -0.223 0.000 0.713 114 V HN 0.314 nan 8.190 nan 0.000 0.465 115 H N 0.734 119.849 119.070 0.076 0.000 2.380 115 H HA 0.247 4.826 4.556 0.038 0.000 0.231 115 H C -1.855 173.449 175.328 -0.040 0.000 1.415 115 H CA -1.607 54.456 56.048 0.026 0.000 1.433 115 H CB 0.950 30.743 29.762 0.050 0.000 1.544 115 H HN 0.247 nan 8.280 nan 0.000 0.503 116 P HA -0.146 nan 4.420 nan 0.000 0.223 116 P C 0.704 178.006 177.300 0.004 0.000 1.144 116 P CA 1.117 64.224 63.100 0.012 0.000 0.783 116 P CB 0.338 32.043 31.700 0.008 0.000 0.771 117 D N -0.120 120.293 120.400 0.022 0.000 2.336 117 D HA 0.017 4.680 4.640 0.038 0.000 0.228 117 D C 1.126 177.418 176.300 -0.013 0.000 1.120 117 D CA -0.406 53.597 54.000 0.005 0.000 0.839 117 D CB -1.060 39.751 40.800 0.018 0.000 0.932 117 D HN 0.259 nan 8.370 nan 0.000 0.509 118 L N -1.447 119.748 121.223 -0.045 0.000 2.473 118 L HA 0.614 4.977 4.340 0.038 0.000 0.268 118 L C 0.238 177.085 176.870 -0.038 0.000 1.215 118 L CA -0.437 54.351 54.840 -0.086 0.000 0.823 118 L CB 0.747 42.638 42.059 -0.280 0.000 1.099 118 L HN -0.054 nan 8.230 nan 0.000 0.483 119 G N 1.593 110.395 108.800 0.002 0.000 2.495 119 G HA2 0.582 4.565 3.960 0.038 0.000 0.318 119 G HA3 0.582 4.565 3.960 0.038 0.000 0.318 119 G C -1.196 173.764 174.900 0.100 0.000 1.257 119 G CA -0.562 44.563 45.100 0.042 0.000 0.962 119 G HN 0.572 nan 8.290 nan 0.000 0.483 120 V N 2.375 122.360 119.914 0.118 0.000 2.459 120 V HA 0.473 4.616 4.120 0.038 0.000 0.295 120 V C -0.201 175.999 176.094 0.177 0.000 1.029 120 V CA -0.602 61.813 62.300 0.192 0.000 0.874 120 V CB 1.574 33.520 31.823 0.204 0.000 0.985 120 V HN 0.617 nan 8.190 nan 0.000 0.438 121 I N 4.249 124.939 120.570 0.200 0.000 2.355 121 I HA 0.320 4.513 4.170 0.038 0.000 0.288 121 I C -0.824 175.430 176.117 0.228 0.000 0.999 121 I CA -0.238 61.167 61.300 0.175 0.000 1.163 121 I CB 1.374 39.450 38.000 0.126 0.000 1.316 121 I HN 0.646 nan 8.210 nan 0.000 0.454 122 W N 8.177 129.476 121.300 -0.002 0.000 2.282 122 W HA 0.474 5.157 4.660 0.038 0.000 0.322 122 W C -1.446 175.122 176.519 0.082 0.000 1.011 122 W CA -0.543 56.827 57.345 0.042 0.000 1.392 122 W CB 1.498 30.899 29.460 -0.098 0.000 1.215 122 W HN 0.095 nan 8.180 nan 0.000 0.394 123 V N 7.047 126.942 119.914 -0.031 0.000 2.385 123 V HA 0.298 4.441 4.120 0.038 0.000 0.269 123 V C -0.096 175.873 176.094 -0.208 0.000 1.043 123 V CA 0.248 62.427 62.300 -0.201 0.000 0.906 123 V CB 1.090 32.494 31.823 -0.698 0.000 0.995 123 V HN 0.468 nan 8.190 nan 0.000 0.467 124 D N 3.164 123.588 120.400 0.040 0.000 2.728 124 D HA 0.388 5.051 4.640 0.038 0.000 0.249 124 D C 0.334 176.682 176.300 0.081 0.000 1.225 124 D CA 0.045 54.118 54.000 0.122 0.000 0.748 124 D CB 2.208 43.282 40.800 0.456 0.000 1.326 124 D HN 0.408 nan 8.370 nan 0.000 0.426 125 A N 1.153 123.950 122.820 -0.038 0.000 2.123 125 A HA 0.132 4.474 4.320 0.038 0.000 0.214 125 A C 0.292 177.604 177.584 -0.452 0.000 1.152 125 A CA 1.068 52.944 52.037 -0.268 0.000 0.728 125 A CB -0.331 18.428 19.000 -0.402 0.000 0.814 125 A HN 0.528 nan 8.150 nan 0.000 0.464 126 H N -2.389 116.736 119.070 0.091 0.000 2.670 126 H HA 0.429 5.008 4.556 0.038 0.000 0.361 126 H C 1.183 176.527 175.328 0.028 0.000 1.169 126 H CA 0.109 56.179 56.048 0.037 0.000 1.198 126 H CB 1.345 31.136 29.762 0.048 0.000 1.700 126 H HN 0.113 nan 8.280 nan 0.000 0.542 127 T N -2.616 111.888 114.554 -0.084 0.000 3.054 127 T HA -0.024 4.349 4.350 0.038 0.000 0.259 127 T C 0.166 174.733 174.700 -0.222 0.000 1.092 127 T CA 0.242 62.067 62.100 -0.459 0.000 1.121 127 T CB -0.158 68.293 68.868 -0.695 0.000 0.912 127 T HN 0.657 nan 8.240 nan 0.000 0.489 128 D N 0.513 120.893 120.400 -0.034 0.000 2.702 128 D HA -0.153 4.510 4.640 0.038 0.000 0.233 128 D C 0.112 176.352 176.300 -0.100 0.000 1.164 128 D CA 0.346 54.338 54.000 -0.012 0.000 0.638 128 D CB -1.466 39.413 40.800 0.132 0.000 1.041 128 D HN 0.570 nan 8.370 nan 0.000 0.422 129 I N -0.778 119.728 120.570 -0.106 0.000 3.856 129 I HA 0.007 4.200 4.170 0.038 0.000 0.330 129 I C 0.328 176.409 176.117 -0.059 0.000 1.546 129 I CA -0.304 60.938 61.300 -0.097 0.000 1.132 129 I CB 0.130 38.063 38.000 -0.112 0.000 1.157 129 I HN -0.108 nan 8.210 nan 0.000 0.440 130 N N 1.869 120.553 118.700 -0.028 0.000 2.453 130 N HA 0.100 4.863 4.740 0.038 0.000 0.253 130 N C 0.239 175.730 175.510 -0.032 0.000 1.252 130 N CA 0.492 53.532 53.050 -0.016 0.000 0.917 130 N CB 1.091 39.585 38.487 0.012 0.000 1.117 130 N HN 0.256 nan 8.380 nan 0.000 0.442 131 T N -1.649 112.868 114.554 -0.062 0.000 2.897 131 T HA 0.368 4.741 4.350 0.038 0.000 0.278 131 T C -1.937 172.716 174.700 -0.077 0.000 0.981 131 T CA -1.669 60.349 62.100 -0.137 0.000 0.973 131 T CB 1.614 70.393 68.868 -0.147 0.000 1.092 131 T HN 0.126 nan 8.240 nan 0.000 0.543 132 P HA 0.112 nan 4.420 nan 0.000 0.225 132 P C 1.078 178.401 177.300 0.039 0.000 1.148 132 P CA 0.789 63.903 63.100 0.024 0.000 0.779 132 P CB -0.053 31.681 31.700 0.057 0.000 0.780 133 L N -2.236 118.983 121.223 -0.008 0.000 2.556 133 L HA 0.089 4.452 4.340 0.038 0.000 0.226 133 L C 2.073 178.929 176.870 -0.024 0.000 1.089 133 L CA 1.205 56.036 54.840 -0.014 0.000 0.864 133 L CB -0.886 41.159 42.059 -0.023 0.000 1.067 133 L HN 0.069 nan 8.230 nan 0.000 0.477 134 T N -4.922 109.618 114.554 -0.024 0.000 3.040 134 T HA -0.026 4.347 4.350 0.038 0.000 0.252 134 T C 1.146 175.842 174.700 -0.008 0.000 1.064 134 T CA 0.132 62.219 62.100 -0.022 0.000 1.110 134 T CB -0.188 68.667 68.868 -0.021 0.000 0.921 134 T HN 0.067 nan 8.240 nan 0.000 0.480 135 T N 2.575 117.133 114.554 0.006 0.000 2.946 135 T HA 0.213 4.585 4.350 0.038 0.000 0.311 135 T C 1.359 176.070 174.700 0.018 0.000 1.063 135 T CA 0.870 62.984 62.100 0.023 0.000 1.139 135 T CB 0.750 69.649 68.868 0.051 0.000 0.994 135 T HN 0.572 nan 8.240 nan 0.000 0.547 136 T N -0.163 114.403 114.554 0.020 0.000 2.971 136 T HA 0.115 4.488 4.350 0.038 0.000 0.252 136 T C 2.037 176.751 174.700 0.023 0.000 1.022 136 T CA 0.454 62.563 62.100 0.014 0.000 0.980 136 T CB -0.071 68.802 68.868 0.007 0.000 1.044 136 T HN 0.583 nan 8.240 nan 0.000 0.501 137 S N 1.024 116.747 115.700 0.038 0.000 2.456 137 S HA 0.427 4.919 4.470 0.038 0.000 0.224 137 S C 2.195 176.825 174.600 0.051 0.000 1.035 137 S CA 0.782 59.009 58.200 0.045 0.000 0.940 137 S CB -0.685 62.553 63.200 0.065 0.000 0.799 137 S HN 1.247 nan 8.310 nan 0.000 0.508 138 G N 1.713 110.552 108.800 0.064 0.000 2.179 138 G HA2 -0.235 3.748 3.960 0.038 0.000 0.260 138 G HA3 -0.235 3.748 3.960 0.038 0.000 0.260 138 G C -0.260 174.698 174.900 0.096 0.000 0.977 138 G CA 0.110 45.257 45.100 0.078 0.000 0.641 138 G HN 0.559 nan 8.290 nan 0.000 0.533 139 N N 0.573 119.333 118.700 0.101 0.000 2.411 139 N HA 0.395 5.158 4.740 0.038 0.000 0.259 139 N C 1.550 177.179 175.510 0.198 0.000 1.103 139 N CA -0.260 52.851 53.050 0.102 0.000 0.954 139 N CB 1.255 39.779 38.487 0.060 0.000 1.085 139 N HN 0.202 nan 8.380 nan 0.000 0.485 140 L N 1.598 122.930 121.223 0.182 0.000 2.353 140 L HA -0.157 4.206 4.340 0.038 0.000 0.220 140 L C 1.948 178.992 176.870 0.291 0.000 1.133 140 L CA 0.935 55.906 54.840 0.218 0.000 0.798 140 L CB -0.413 41.771 42.059 0.208 0.000 0.922 140 L HN 0.723 nan 8.230 nan 0.000 0.445 141 H N -2.660 116.499 119.070 0.148 0.000 2.559 141 H HA 0.036 4.614 4.556 0.037 0.000 0.273 141 H C 1.654 177.085 175.328 0.171 0.000 1.000 141 H CA 0.445 56.603 56.048 0.184 0.000 1.195 141 H CB 0.005 29.877 29.762 0.183 0.000 1.368 141 H HN 0.207 nan 8.280 nan 0.000 0.592 142 G N 0.061 109.011 108.800 0.251 0.000 3.502 142 G HA2 0.084 4.067 3.960 0.038 0.000 0.267 142 G HA3 0.084 4.067 3.960 0.038 0.000 0.267 142 G C 0.703 175.662 174.900 0.099 0.000 1.090 142 G CA -0.279 44.862 45.100 0.069 0.000 0.795 142 G HN 0.470 nan 8.290 nan 0.000 0.535 143 Q N -0.311 119.583 119.800 0.158 0.000 2.126 143 Q HA 0.087 4.450 4.340 0.038 0.000 0.233 143 Q C -1.023 175.123 176.000 0.243 0.000 0.788 143 Q CA -0.542 55.369 55.803 0.180 0.000 0.968 143 Q CB 0.912 29.814 28.738 0.273 0.000 1.163 143 Q HN 0.244 nan 8.270 nan 0.000 0.471 144 P HA -0.230 nan 4.420 nan 0.000 0.218 144 P C 1.360 178.746 177.300 0.144 0.000 1.154 144 P CA 1.403 64.611 63.100 0.180 0.000 0.872 144 P CB 0.073 31.914 31.700 0.234 0.000 0.790 145 V N 1.119 121.004 119.914 -0.048 0.000 2.490 145 V HA -0.205 3.938 4.120 0.038 0.000 0.250 145 V C 3.021 179.083 176.094 -0.053 0.000 1.061 145 V CA 2.327 64.530 62.300 -0.162 0.000 1.064 145 V CB -1.763 29.822 31.823 -0.397 0.000 0.670 145 V HN 0.326 nan 8.190 nan 0.000 0.461 146 S N -0.021 115.668 115.700 -0.018 0.000 2.419 146 S HA -0.154 4.339 4.470 0.038 0.000 0.233 146 S C 1.804 176.314 174.600 -0.151 0.000 1.016 146 S CA 1.343 59.481 58.200 -0.103 0.000 0.974 146 S CB -0.694 62.403 63.200 -0.172 0.000 0.786 146 S HN 0.487 nan 8.310 nan 0.000 0.492 147 F N 1.399 121.268 119.950 -0.134 0.000 2.456 147 F HA 0.342 4.889 4.527 0.034 0.000 0.298 147 F C 1.935 177.659 175.800 -0.127 0.000 1.104 147 F CA 0.484 58.390 58.000 -0.157 0.000 1.435 147 F CB -0.253 38.639 39.000 -0.180 0.000 1.078 147 F HN 0.181 nan 8.300 nan 0.000 0.546 148 L N -0.908 120.364 121.223 0.082 0.000 2.354 148 L HA 0.077 4.439 4.340 0.038 0.000 0.212 148 L C 0.559 177.417 176.870 -0.021 0.000 1.091 148 L CA 0.116 54.970 54.840 0.023 0.000 0.828 148 L CB -0.209 41.868 42.059 0.029 0.000 0.973 148 L HN -0.078 nan 8.230 nan 0.000 0.461 149 L N 0.912 122.109 121.223 -0.043 0.000 2.360 149 L HA 0.051 4.414 4.340 0.038 0.000 0.276 149 L C 1.300 178.136 176.870 -0.056 0.000 1.121 149 L CA 0.043 54.851 54.840 -0.053 0.000 0.845 149 L CB 1.014 43.035 42.059 -0.064 0.000 1.143 149 L HN 0.105 nan 8.230 nan 0.000 0.452 150 K N 2.015 122.387 120.400 -0.045 0.000 2.057 150 K HA -0.184 4.159 4.320 0.038 0.000 0.207 150 K C 1.450 178.021 176.600 -0.049 0.000 1.049 150 K CA 1.414 57.675 56.287 -0.044 0.000 0.931 150 K CB 0.084 32.564 32.500 -0.034 0.000 0.714 150 K HN 0.535 nan 8.250 nan 0.000 0.440 151 E N 0.542 120.714 120.200 -0.047 0.000 2.333 151 E HA -0.142 4.231 4.350 0.038 0.000 0.198 151 E C 1.225 177.791 176.600 -0.056 0.000 1.007 151 E CA 0.684 57.055 56.400 -0.047 0.000 0.845 151 E CB 0.056 29.729 29.700 -0.045 0.000 0.766 151 E HN 0.053 nan 8.360 nan 0.000 0.507 152 L N 0.156 121.337 121.223 -0.071 0.000 2.585 152 L HA 0.135 4.498 4.340 0.038 0.000 0.226 152 L C 0.548 177.354 176.870 -0.107 0.000 1.113 152 L CA 0.334 55.121 54.840 -0.089 0.000 0.876 152 L CB -0.137 41.857 42.059 -0.109 0.000 1.072 152 L HN -0.114 nan 8.230 nan 0.000 0.468 153 K N 0.104 120.447 120.400 -0.096 0.000 2.395 153 K HA 0.328 4.670 4.320 0.038 0.000 0.283 153 K C 0.937 177.489 176.600 -0.081 0.000 1.068 153 K CA 0.971 57.198 56.287 -0.099 0.000 1.039 153 K CB -0.177 32.277 32.500 -0.077 0.000 0.924 153 K HN 0.284 nan 8.250 nan 0.000 0.468 154 G N 4.053 112.799 108.800 -0.091 0.000 2.551 154 G HA2 -0.144 3.839 3.960 0.038 0.000 0.186 154 G HA3 -0.144 3.839 3.960 0.038 0.000 0.186 154 G C 0.415 175.273 174.900 -0.071 0.000 1.002 154 G CA -0.375 44.685 45.100 -0.067 0.000 0.723 154 G HN 0.562 nan 8.290 nan 0.000 0.481 155 K N 0.329 120.672 120.400 -0.095 0.000 2.374 155 K HA 0.439 4.782 4.320 0.038 0.000 0.202 155 K C 0.498 177.012 176.600 -0.143 0.000 1.040 155 K CA -0.005 56.226 56.287 -0.094 0.000 1.085 155 K CB 1.188 33.639 32.500 -0.082 0.000 0.873 155 K HN 0.377 nan 8.250 nan 0.000 0.539 156 I N 3.920 124.373 120.570 -0.195 0.000 2.312 156 I HA 0.282 4.474 4.170 0.038 0.000 0.290 156 I C -2.237 173.754 176.117 -0.209 0.000 1.008 156 I CA -2.881 58.237 61.300 -0.303 0.000 1.226 156 I CB 0.586 38.300 38.000 -0.477 0.000 1.371 156 I HN -0.186 nan 8.210 nan 0.000 0.468 157 P HA 0.139 nan 4.420 nan 0.000 0.274 157 P C -0.543 176.664 177.300 -0.156 0.000 1.260 157 P CA -0.362 62.702 63.100 -0.060 0.000 0.793 157 P CB 0.654 32.433 31.700 0.132 0.000 1.048 158 D N 0.414 120.736 120.400 -0.129 0.000 2.435 158 D HA 0.123 4.786 4.640 0.038 0.000 0.230 158 D C -0.391 175.682 176.300 -0.378 0.000 1.215 158 D CA 0.141 54.044 54.000 -0.160 0.000 0.947 158 D CB 0.013 40.772 40.800 -0.068 0.000 1.048 158 D HN -0.039 nan 8.370 nan 0.000 0.512 159 V N 4.035 123.700 119.914 -0.415 0.000 2.498 159 V HA 0.159 4.302 4.120 0.038 0.000 0.279 159 V C -1.908 174.146 176.094 -0.066 0.000 1.048 159 V CA -1.658 60.291 62.300 -0.584 0.000 0.967 159 V CB 1.116 32.740 31.823 -0.331 0.000 0.988 159 V HN 0.250 nan 8.190 nan 0.000 0.473 160 P HA 0.212 nan 4.420 nan 0.000 0.261 160 P C 0.931 178.310 177.300 0.131 0.000 1.183 160 P CA 1.455 64.591 63.100 0.060 0.000 0.761 160 P CB 0.459 32.203 31.700 0.074 0.000 0.785 161 G N 2.011 110.844 108.800 0.055 0.000 2.218 161 G HA2 -0.261 3.721 3.960 0.038 0.000 0.216 161 G HA3 -0.261 3.721 3.960 0.038 0.000 0.216 161 G C 0.340 175.088 174.900 -0.254 0.000 0.994 161 G CA -0.415 44.604 45.100 -0.135 0.000 0.637 161 G HN 0.438 nan 8.290 nan 0.000 0.505 162 F N 1.903 121.891 119.950 0.063 0.000 2.698 162 F HA 0.316 4.861 4.527 0.029 0.000 0.304 162 F C 2.065 177.723 175.800 -0.236 0.000 1.108 162 F CA 0.531 58.449 58.000 -0.137 0.000 1.263 162 F CB 0.715 39.653 39.000 -0.104 0.000 1.013 162 F HN 0.219 nan 8.300 nan 0.000 0.532 163 S N 0.426 116.180 115.700 0.090 0.000 2.469 163 S HA -0.176 4.316 4.470 0.038 0.000 0.238 163 S C 1.719 176.348 174.600 0.048 0.000 0.998 163 S CA 0.782 59.016 58.200 0.056 0.000 0.957 163 S CB -0.798 62.453 63.200 0.084 0.000 0.764 163 S HN 0.691 nan 8.310 nan 0.000 0.514 164 W N 1.760 123.088 121.300 0.048 0.000 2.770 164 W HA 0.348 5.032 4.660 0.039 0.000 0.256 164 W C -0.228 176.327 176.519 0.059 0.000 1.291 164 W CA -0.461 56.904 57.345 0.032 0.000 1.396 164 W CB -0.998 28.460 29.460 -0.004 0.000 1.114 164 W HN -0.022 nan 8.180 nan 0.000 0.637 165 V N 2.992 122.387 119.914 -0.866 0.000 2.843 165 V HA 0.209 4.352 4.120 0.038 0.000 0.305 165 V C 0.226 176.166 176.094 -0.256 0.000 1.065 165 V CA 0.781 62.615 62.300 -0.777 0.000 1.116 165 V CB 0.913 32.320 31.823 -0.695 0.000 0.968 165 V HN 0.013 nan 8.190 nan 0.000 0.487 166 T N 5.275 119.736 114.554 -0.156 0.000 3.170 166 T HA 0.335 4.707 4.350 0.038 0.000 0.315 166 T C -2.687 171.987 174.700 -0.044 0.000 0.967 166 T CA -0.856 61.206 62.100 -0.062 0.000 1.024 166 T CB 1.622 70.485 68.868 -0.008 0.000 1.018 166 T HN 0.473 nan 8.240 nan 0.000 0.449 167 P HA 0.019 nan 4.420 nan 0.000 0.255 167 P C 0.804 178.092 177.300 -0.020 0.000 1.161 167 P CA -0.017 63.063 63.100 -0.034 0.000 0.768 167 P CB 0.008 31.681 31.700 -0.045 0.000 0.746 168 C N 3.218 122.511 119.300 -0.011 0.000 3.228 168 C HA 0.492 4.975 4.460 0.038 0.000 0.290 168 C C 0.803 175.783 174.990 -0.016 0.000 1.301 168 C CA -0.555 58.459 59.018 -0.007 0.000 1.703 168 C CB -1.445 26.299 27.740 0.007 0.000 2.141 168 C HN 0.569 nan 8.230 nan 0.000 0.656 169 I N -0.989 119.569 120.570 -0.020 0.000 2.828 169 I HA 0.755 4.948 4.170 0.038 0.000 0.302 169 I C -0.643 175.458 176.117 -0.026 0.000 1.101 169 I CA -0.397 60.889 61.300 -0.023 0.000 1.031 169 I CB 2.187 40.173 38.000 -0.024 0.000 1.231 169 I HN -0.080 nan 8.210 nan 0.000 0.427 170 S N 2.402 118.089 115.700 -0.022 0.000 2.654 170 S HA 0.564 5.057 4.470 0.038 0.000 0.283 170 S C 1.176 175.768 174.600 -0.014 0.000 1.180 170 S CA -0.145 58.042 58.200 -0.021 0.000 1.021 170 S CB 1.736 64.924 63.200 -0.020 0.000 1.018 170 S HN 0.895 nan 8.310 nan 0.000 0.532 171 A N 1.687 124.500 122.820 -0.012 0.000 1.997 171 A HA -0.215 4.128 4.320 0.038 0.000 0.221 171 A C 1.756 179.368 177.584 0.046 0.000 1.172 171 A CA 2.097 54.135 52.037 0.003 0.000 0.645 171 A CB -0.704 18.294 19.000 -0.003 0.000 0.813 171 A HN 0.815 nan 8.150 nan 0.000 0.454 172 K N -0.302 120.127 120.400 0.048 0.000 2.487 172 K HA 0.078 4.421 4.320 0.038 0.000 0.192 172 K C 0.002 176.646 176.600 0.074 0.000 1.027 172 K CA 1.041 57.384 56.287 0.094 0.000 1.054 172 K CB 0.018 32.526 32.500 0.012 0.000 0.824 172 K HN 0.281 nan 8.250 nan 0.000 0.510 173 D N 0.518 120.946 120.400 0.046 0.000 2.342 173 D HA 0.167 4.829 4.640 0.038 0.000 0.221 173 D C -0.276 176.064 176.300 0.067 0.000 1.101 173 D CA 0.109 54.130 54.000 0.034 0.000 0.837 173 D CB 0.378 41.179 40.800 0.001 0.000 0.938 173 D HN 0.356 nan 8.370 nan 0.000 0.508 174 I N 0.140 120.762 120.570 0.086 0.000 2.769 174 I HA 0.329 4.522 4.170 0.038 0.000 0.298 174 I C -1.675 174.457 176.117 0.025 0.000 1.128 174 I CA -0.808 60.503 61.300 0.018 0.000 1.031 174 I CB 2.419 40.335 38.000 -0.140 0.000 1.235 174 I HN -0.408 nan 8.210 nan 0.000 0.423 175 V N 6.699 126.617 119.914 0.006 0.000 2.638 175 V HA 0.430 4.573 4.120 0.038 0.000 0.306 175 V C -1.224 174.905 176.094 0.059 0.000 1.052 175 V CA -0.537 61.794 62.300 0.050 0.000 0.885 175 V CB 1.759 33.685 31.823 0.171 0.000 0.999 175 V HN 0.540 nan 8.190 nan 0.000 0.424 176 Y N 4.369 124.788 120.300 0.198 0.000 2.334 176 Y HA 0.726 5.298 4.550 0.037 0.000 0.328 176 Y C 0.195 176.268 175.900 0.289 0.000 1.130 176 Y CA -0.682 57.562 58.100 0.240 0.000 1.163 176 Y CB 1.622 40.180 38.460 0.162 0.000 1.207 176 Y HN 0.422 nan 8.280 nan 0.000 0.471 177 I N 1.330 122.154 120.570 0.424 0.000 2.571 177 I HA 0.463 4.656 4.170 0.038 0.000 0.289 177 I C 0.383 176.618 176.117 0.197 0.000 1.115 177 I CA -0.500 60.981 61.300 0.303 0.000 1.045 177 I CB 2.214 40.327 38.000 0.187 0.000 1.238 177 I HN 0.794 nan 8.210 nan 0.000 0.424 178 G N 5.009 113.909 108.800 0.166 0.000 2.179 178 G HA2 -0.182 3.801 3.960 0.038 0.000 0.220 178 G HA3 -0.182 3.801 3.960 0.038 0.000 0.220 178 G C 0.116 175.046 174.900 0.050 0.000 0.990 178 G CA -0.667 44.485 45.100 0.087 0.000 0.646 178 G HN 0.463 nan 8.290 nan 0.000 0.517 179 L N 0.541 121.801 121.223 0.061 0.000 2.578 179 L HA 0.325 4.688 4.340 0.038 0.000 0.279 179 L C 1.731 178.568 176.870 -0.056 0.000 1.227 179 L CA 1.244 56.062 54.840 -0.037 0.000 0.900 179 L CB 0.293 42.297 42.059 -0.092 0.000 1.144 179 L HN 0.570 nan 8.230 nan 0.000 0.496 180 R N 0.128 120.557 120.500 -0.117 0.000 2.425 180 R HA 0.209 4.572 4.340 0.038 0.000 0.299 180 R C -0.665 175.565 176.300 -0.116 0.000 0.830 180 R CA -0.430 55.612 56.100 -0.096 0.000 1.052 180 R CB 0.383 30.645 30.300 -0.064 0.000 1.747 180 R HN 0.462 nan 8.270 nan 0.000 0.472 181 D N 1.439 121.744 120.400 -0.159 0.000 2.527 181 D HA 0.203 4.866 4.640 0.038 0.000 0.242 181 D C -1.335 174.948 176.300 -0.028 0.000 1.285 181 D CA -0.210 53.740 54.000 -0.085 0.000 0.886 181 D CB 1.789 42.556 40.800 -0.055 0.000 1.402 181 D HN -0.001 nan 8.370 nan 0.000 0.528 182 V N 2.475 122.347 119.914 -0.069 0.000 2.435 182 V HA 0.364 4.507 4.120 0.038 0.000 0.290 182 V C 0.383 176.450 176.094 -0.046 0.000 1.030 182 V CA -0.874 61.382 62.300 -0.074 0.000 0.881 182 V CB 1.851 33.586 31.823 -0.146 0.000 0.983 182 V HN 0.282 nan 8.190 nan 0.000 0.445 183 D N 5.510 125.900 120.400 -0.017 0.000 2.357 183 D HA 0.204 4.866 4.640 0.038 0.000 0.242 183 D C -1.503 174.799 176.300 0.004 0.000 1.153 183 D CA -1.548 52.449 54.000 -0.006 0.000 0.918 183 D CB 1.275 42.077 40.800 0.004 0.000 1.181 183 D HN 0.232 nan 8.370 nan 0.000 0.435 184 P HA -0.131 nan 4.420 nan 0.000 0.215 184 P C 1.404 178.754 177.300 0.083 0.000 1.157 184 P CA 1.595 64.718 63.100 0.037 0.000 0.874 184 P CB 0.155 31.860 31.700 0.009 0.000 0.790 185 G N -0.284 108.542 108.800 0.045 0.000 2.422 185 G HA2 -0.251 3.732 3.960 0.038 0.000 0.218 185 G HA3 -0.251 3.732 3.960 0.038 0.000 0.218 185 G C 1.465 176.418 174.900 0.089 0.000 1.146 185 G CA 0.631 45.769 45.100 0.063 0.000 0.769 185 G HN 0.289 nan 8.290 nan 0.000 0.547 186 E N -0.629 119.590 120.200 0.031 0.000 2.077 186 E HA -0.155 4.217 4.350 0.038 0.000 0.193 186 E C 2.134 178.710 176.600 -0.040 0.000 0.989 186 E CA 0.695 57.079 56.400 -0.026 0.000 0.800 186 E CB -0.284 29.375 29.700 -0.069 0.000 0.746 186 E HN 0.585 nan 8.360 nan 0.000 0.452 187 H N -0.498 118.513 119.070 -0.098 0.000 2.389 187 H HA -0.165 4.414 4.556 0.038 0.000 0.299 187 H C 2.028 177.313 175.328 -0.071 0.000 1.081 187 H CA 1.400 57.368 56.048 -0.133 0.000 1.345 187 H CB 0.047 29.746 29.762 -0.105 0.000 1.393 187 H HN 0.222 nan 8.280 nan 0.000 0.520 188 Y N 1.326 121.572 120.300 -0.091 0.000 2.145 188 Y HA -0.196 4.376 4.550 0.037 0.000 0.286 188 Y C 2.484 178.303 175.900 -0.134 0.000 1.145 188 Y CA 1.699 59.732 58.100 -0.112 0.000 1.148 188 Y CB -0.548 37.882 38.460 -0.050 0.000 0.981 188 Y HN 0.122 nan 8.280 nan 0.000 0.507 189 I N -0.422 120.060 120.570 -0.147 0.000 2.226 189 I HA -0.335 3.858 4.170 0.038 0.000 0.245 189 I C 2.410 178.388 176.117 -0.232 0.000 1.100 189 I CA 1.192 62.377 61.300 -0.191 0.000 1.374 189 I CB -0.490 37.468 38.000 -0.071 0.000 1.057 189 I HN 0.278 nan 8.210 nan 0.000 0.413 190 L N 0.546 121.625 121.223 -0.239 0.000 1.990 190 L HA -0.255 4.108 4.340 0.038 0.000 0.213 190 L C 2.700 179.451 176.870 -0.199 0.000 1.072 190 L CA 1.486 56.194 54.840 -0.220 0.000 0.755 190 L CB -0.582 41.252 42.059 -0.375 0.000 0.889 190 L HN 0.224 nan 8.230 nan 0.000 0.432 191 K N -0.775 119.428 120.400 -0.328 0.000 2.103 191 K HA -0.051 4.292 4.320 0.038 0.000 0.204 191 K C 2.044 178.482 176.600 -0.270 0.000 1.052 191 K CA 1.384 57.508 56.287 -0.273 0.000 0.945 191 K CB -0.791 31.507 32.500 -0.337 0.000 0.722 191 K HN 0.297 nan 8.250 nan 0.000 0.443 192 T N 2.122 116.432 114.554 -0.407 0.000 2.777 192 T HA -0.002 4.371 4.350 0.038 0.000 0.266 192 T C 1.834 176.404 174.700 -0.216 0.000 1.040 192 T CA 0.911 62.776 62.100 -0.391 0.000 1.141 192 T CB -0.049 68.431 68.868 -0.646 0.000 0.868 192 T HN 0.094 nan 8.240 nan 0.000 0.444 193 L N 0.312 121.429 121.223 -0.177 0.000 2.591 193 L HA 0.286 4.649 4.340 0.038 0.000 0.228 193 L C 1.726 178.561 176.870 -0.059 0.000 1.133 193 L CA 0.161 54.941 54.840 -0.099 0.000 0.880 193 L CB -0.423 41.589 42.059 -0.078 0.000 1.033 193 L HN 0.462 nan 8.230 nan 0.000 0.450 194 G N 1.487 110.246 108.800 -0.067 0.000 2.221 194 G HA2 -0.289 3.694 3.960 0.038 0.000 0.265 194 G HA3 -0.289 3.694 3.960 0.038 0.000 0.265 194 G C 0.233 175.135 174.900 0.003 0.000 1.041 194 G CA -0.132 44.948 45.100 -0.034 0.000 0.807 194 G HN 0.317 nan 8.290 nan 0.000 0.502 195 I N -0.238 120.351 120.570 0.031 0.000 2.648 195 I HA 0.157 4.350 4.170 0.038 0.000 0.284 195 I C 0.907 177.061 176.117 0.061 0.000 1.153 195 I CA -0.216 61.133 61.300 0.082 0.000 1.426 195 I CB 0.754 38.838 38.000 0.140 0.000 1.381 195 I HN 0.014 nan 8.210 nan 0.000 0.571 196 K N 7.291 127.638 120.400 -0.088 0.000 2.312 196 K HA 0.274 4.617 4.320 0.038 0.000 0.287 196 K C -1.185 175.298 176.600 -0.195 0.000 1.062 196 K CA 0.025 56.068 56.287 -0.407 0.000 0.934 196 K CB 0.279 32.185 32.500 -0.991 0.000 1.027 196 K HN 0.407 nan 8.250 nan 0.000 0.478 197 Y N 1.259 121.332 120.300 -0.378 0.000 2.588 197 Y HA 0.654 5.227 4.550 0.038 0.000 0.343 197 Y C -1.400 174.184 175.900 -0.526 0.000 1.065 197 Y CA -1.610 56.361 58.100 -0.215 0.000 1.038 197 Y CB 1.109 39.547 38.460 -0.038 0.000 1.297 197 Y HN 0.288 nan 8.280 nan 0.000 0.467 198 F N 2.243 122.313 119.950 0.200 0.000 2.646 198 F HA 0.494 5.044 4.527 0.038 0.000 0.364 198 F C 0.309 176.219 175.800 0.184 0.000 1.137 198 F CA -0.725 57.343 58.000 0.113 0.000 1.085 198 F CB 1.557 40.590 39.000 0.055 0.000 1.331 198 F HN 0.737 nan 8.300 nan 0.000 0.472 199 S N 2.175 118.077 115.700 0.336 0.000 2.641 199 S HA 0.206 4.699 4.470 0.038 0.000 0.261 199 S C 1.426 176.126 174.600 0.166 0.000 1.257 199 S CA -0.765 57.562 58.200 0.212 0.000 0.983 199 S CB 0.727 64.023 63.200 0.160 0.000 0.990 199 S HN 0.500 nan 8.310 nan 0.000 0.572 200 M N 0.761 120.421 119.600 0.100 0.000 2.346 200 M HA -0.063 4.440 4.480 0.038 0.000 0.263 200 M C 2.089 178.438 176.300 0.082 0.000 1.064 200 M CA 1.324 56.673 55.300 0.082 0.000 1.083 200 M CB -2.259 30.370 32.600 0.049 0.000 1.399 200 M HN 0.825 nan 8.290 nan 0.000 0.435 201 T N 0.117 114.721 114.554 0.085 0.000 2.777 201 T HA -0.114 4.258 4.350 0.038 0.000 0.266 201 T C 1.702 176.457 174.700 0.092 0.000 1.040 201 T CA 1.308 63.453 62.100 0.075 0.000 1.141 201 T CB -0.037 68.873 68.868 0.069 0.000 0.868 201 T HN 0.290 nan 8.240 nan 0.000 0.444 202 E N 0.722 121.003 120.200 0.135 0.000 2.106 202 E HA -0.022 4.351 4.350 0.038 0.000 0.192 202 E C 2.302 178.998 176.600 0.160 0.000 0.984 202 E CA 0.396 56.899 56.400 0.172 0.000 0.806 202 E CB -0.561 29.306 29.700 0.278 0.000 0.750 202 E HN 0.255 nan 8.360 nan 0.000 0.458 203 V N 1.598 121.596 119.914 0.141 0.000 2.358 203 V HA -0.238 3.904 4.120 0.038 0.000 0.246 203 V C 1.452 177.576 176.094 0.050 0.000 1.047 203 V CA 1.927 64.274 62.300 0.079 0.000 1.035 203 V CB -0.456 31.412 31.823 0.075 0.000 0.658 203 V HN 0.213 nan 8.190 nan 0.000 0.452 204 D N -0.184 120.249 120.400 0.055 0.000 2.117 204 D HA -0.157 4.506 4.640 0.038 0.000 0.198 204 D C 2.263 178.582 176.300 0.032 0.000 0.982 204 D CA 1.330 55.352 54.000 0.038 0.000 0.828 204 D CB -0.265 40.558 40.800 0.038 0.000 0.967 204 D HN 0.361 nan 8.370 nan 0.000 0.464 205 R N 0.420 120.946 120.500 0.043 0.000 2.070 205 R HA -0.058 4.305 4.340 0.038 0.000 0.233 205 R C 2.208 178.526 176.300 0.030 0.000 1.137 205 R CA 1.066 57.188 56.100 0.038 0.000 0.945 205 R CB -0.186 30.143 30.300 0.048 0.000 0.845 205 R HN 0.175 nan 8.270 nan 0.000 0.430 206 L N -0.637 120.609 121.223 0.038 0.000 2.354 206 L HA 0.303 4.666 4.340 0.038 0.000 0.212 206 L C 0.802 177.664 176.870 -0.014 0.000 1.091 206 L CA 0.293 55.144 54.840 0.019 0.000 0.828 206 L CB 0.143 42.224 42.059 0.037 0.000 0.973 206 L HN 0.540 nan 8.230 nan 0.000 0.461 207 G N 0.381 109.169 108.800 -0.021 0.000 2.719 207 G HA2 -0.221 3.761 3.960 0.038 0.000 0.686 207 G HA3 -0.221 3.761 3.960 0.038 0.000 0.686 207 G C 0.027 174.875 174.900 -0.085 0.000 1.201 207 G CA -0.280 44.787 45.100 -0.055 0.000 0.768 207 G HN -0.013 nan 8.290 nan 0.000 0.629 208 I N 2.151 122.655 120.570 -0.111 0.000 2.423 208 I HA 0.040 4.233 4.170 0.038 0.000 0.254 208 I C 2.531 178.581 176.117 -0.111 0.000 1.151 208 I CA 3.061 64.299 61.300 -0.103 0.000 1.421 208 I CB -0.514 37.434 38.000 -0.086 0.000 1.079 208 I HN 0.919 nan 8.210 nan 0.000 0.431 209 G N -0.188 108.471 108.800 -0.235 0.000 2.421 209 G HA2 -0.326 3.657 3.960 0.038 0.000 0.216 209 G HA3 -0.326 3.657 3.960 0.038 0.000 0.216 209 G C 1.745 176.640 174.900 -0.008 0.000 1.171 209 G CA 0.957 45.980 45.100 -0.130 0.000 0.775 209 G HN 0.316 nan 8.290 nan 0.000 0.543 210 K N 0.209 120.574 120.400 -0.058 0.000 2.097 210 K HA 0.044 4.386 4.320 0.038 0.000 0.205 210 K C 2.512 179.031 176.600 -0.135 0.000 1.050 210 K CA 0.896 57.151 56.287 -0.054 0.000 0.938 210 K CB -0.573 31.906 32.500 -0.036 0.000 0.718 210 K HN 0.157 nan 8.250 nan 0.000 0.442 211 V N 0.661 120.437 119.914 -0.230 0.000 2.287 211 V HA -0.274 3.868 4.120 0.038 0.000 0.248 211 V C 2.320 178.117 176.094 -0.494 0.000 1.053 211 V CA 1.727 63.676 62.300 -0.585 0.000 1.027 211 V CB -0.416 31.117 31.823 -0.483 0.000 0.646 211 V HN 0.368 nan 8.190 nan 0.000 0.447 212 M N -0.688 118.812 119.600 -0.168 0.000 2.175 212 M HA -0.117 4.386 4.480 0.038 0.000 0.264 212 M C 2.133 178.406 176.300 -0.045 0.000 1.063 212 M CA 1.467 56.727 55.300 -0.067 0.000 1.119 212 M CB -1.174 31.469 32.600 0.070 0.000 1.377 212 M HN 0.516 nan 8.290 nan 0.000 0.415 213 E N 0.567 120.755 120.200 -0.020 0.000 2.051 213 E HA -0.207 4.166 4.350 0.038 0.000 0.192 213 E C 1.790 178.398 176.600 0.012 0.000 0.991 213 E CA 1.463 57.866 56.400 0.006 0.000 0.799 213 E CB 0.100 29.810 29.700 0.017 0.000 0.748 213 E HN 0.541 nan 8.360 nan 0.000 0.449 214 E N -0.428 119.764 120.200 -0.014 0.000 2.077 214 E HA -0.146 4.227 4.350 0.038 0.000 0.193 214 E C 2.169 178.863 176.600 0.156 0.000 0.989 214 E CA 1.520 57.971 56.400 0.085 0.000 0.800 214 E CB -0.045 29.748 29.700 0.154 0.000 0.746 214 E HN 0.269 nan 8.360 nan 0.000 0.452 215 T N 1.677 116.253 114.554 0.037 0.000 2.652 215 T HA -0.134 4.239 4.350 0.038 0.000 0.267 215 T C 1.954 176.757 174.700 0.173 0.000 1.039 215 T CA 0.959 63.150 62.100 0.150 0.000 1.153 215 T CB -0.206 68.681 68.868 0.033 0.000 0.863 215 T HN 0.094 nan 8.240 nan 0.000 0.428 216 L N 0.660 121.935 121.223 0.087 0.000 2.141 216 L HA -0.038 4.325 4.340 0.038 0.000 0.209 216 L C 2.818 179.736 176.870 0.080 0.000 1.094 216 L CA 0.844 55.726 54.840 0.069 0.000 0.763 216 L CB -0.538 41.534 42.059 0.020 0.000 0.908 216 L HN 0.269 nan 8.230 nan 0.000 0.437 217 S N -0.744 115.015 115.700 0.098 0.000 2.371 217 S HA -0.209 4.284 4.470 0.038 0.000 0.224 217 S C 2.056 176.726 174.600 0.117 0.000 1.029 217 S CA 0.749 59.002 58.200 0.088 0.000 0.978 217 S CB -0.273 62.980 63.200 0.088 0.000 0.833 217 S HN 0.474 nan 8.310 nan 0.000 0.466 218 Y N 1.673 122.006 120.300 0.054 0.000 2.181 218 Y HA -0.004 4.568 4.550 0.037 0.000 0.288 218 Y C 1.801 177.723 175.900 0.037 0.000 1.146 218 Y CA 1.750 59.883 58.100 0.054 0.000 1.164 218 Y CB -0.180 38.335 38.460 0.092 0.000 0.982 218 Y HN 0.254 nan 8.280 nan 0.000 0.515 219 L N -0.820 120.476 121.223 0.122 0.000 2.307 219 L HA -0.022 4.341 4.340 0.038 0.000 0.211 219 L C 1.412 178.269 176.870 -0.022 0.000 1.099 219 L CA 0.516 55.371 54.840 0.024 0.000 0.816 219 L CB -0.030 42.101 42.059 0.119 0.000 0.952 219 L HN 0.234 nan 8.230 nan 0.000 0.455 220 L N -1.706 119.516 121.223 -0.002 0.000 2.766 220 L HA 0.269 4.632 4.340 0.038 0.000 0.242 220 L C 2.234 179.090 176.870 -0.023 0.000 1.136 220 L CA 0.057 54.888 54.840 -0.014 0.000 0.933 220 L CB -0.171 41.886 42.059 -0.004 0.000 1.241 220 L HN 0.099 nan 8.230 nan 0.000 0.522 221 G N 1.034 109.816 108.800 -0.030 0.000 2.587 221 G HA2 -0.255 3.728 3.960 0.038 0.000 0.217 221 G HA3 -0.255 3.728 3.960 0.038 0.000 0.217 221 G C 1.622 176.501 174.900 -0.036 0.000 1.240 221 G CA 0.538 45.621 45.100 -0.028 0.000 0.794 221 G HN 0.136 nan 8.290 nan 0.000 0.580 222 R N 1.046 121.513 120.500 -0.055 0.000 2.094 222 R HA -0.047 4.316 4.340 0.038 0.000 0.239 222 R C 0.931 177.211 176.300 -0.034 0.000 1.137 222 R CA 1.795 57.867 56.100 -0.047 0.000 0.943 222 R CB -0.762 29.501 30.300 -0.062 0.000 0.850 222 R HN 0.700 nan 8.270 nan 0.000 0.433 223 K N -1.002 119.377 120.400 -0.035 0.000 2.597 223 K HA 0.342 4.685 4.320 0.038 0.000 0.282 223 K C -1.100 175.487 176.600 -0.023 0.000 0.975 223 K CA -0.994 55.279 56.287 -0.024 0.000 0.867 223 K CB 1.465 33.953 32.500 -0.021 0.000 1.465 223 K HN -0.386 nan 8.250 nan 0.000 0.417 224 K N 1.799 122.189 120.400 -0.017 0.000 2.326 224 K HA 0.285 4.628 4.320 0.038 0.000 0.275 224 K C -0.265 176.326 176.600 -0.014 0.000 1.018 224 K CA -0.138 56.139 56.287 -0.017 0.000 0.962 224 K CB 0.729 33.218 32.500 -0.018 0.000 0.953 224 K HN 0.805 nan 8.250 nan 0.000 0.475 225 R N 0.870 121.361 120.500 -0.015 0.000 2.734 225 R HA 0.487 4.850 4.340 0.038 0.000 0.271 225 R C -2.986 173.303 176.300 -0.019 0.000 1.021 225 R CA -1.930 54.163 56.100 -0.012 0.000 0.893 225 R CB -0.285 30.008 30.300 -0.012 0.000 1.244 225 R HN 0.198 nan 8.270 nan 0.000 0.464 226 P HA 0.149 nan 4.420 nan 0.000 0.268 226 P C -0.672 176.635 177.300 0.012 0.000 1.204 226 P CA 0.036 63.110 63.100 -0.043 0.000 0.768 226 P CB 0.464 32.089 31.700 -0.126 0.000 0.842 227 I N 2.653 123.256 120.570 0.056 0.000 2.377 227 I HA 0.280 4.473 4.170 0.038 0.000 0.293 227 I C 0.244 176.482 176.117 0.202 0.000 0.987 227 I CA -0.624 60.733 61.300 0.095 0.000 1.185 227 I CB 1.165 39.193 38.000 0.047 0.000 1.341 227 I HN 0.419 nan 8.210 nan 0.000 0.455 228 H N 6.336 125.497 119.070 0.152 0.000 2.551 228 H HA 0.495 5.075 4.556 0.039 0.000 0.321 228 H C -1.373 174.043 175.328 0.147 0.000 1.028 228 H CA -0.676 55.509 56.048 0.229 0.000 1.215 228 H CB 1.350 31.274 29.762 0.271 0.000 1.414 228 H HN 0.411 nan 8.280 nan 0.000 0.480 229 L N 4.665 125.758 121.223 -0.216 0.000 2.280 229 L HA 0.409 4.771 4.340 0.038 0.000 0.287 229 L C -0.671 176.114 176.870 -0.141 0.000 1.023 229 L CA -0.013 54.778 54.840 -0.081 0.000 0.819 229 L CB 1.320 43.348 42.059 -0.052 0.000 1.212 229 L HN 0.571 nan 8.230 nan 0.000 0.420 230 S N 5.396 121.088 115.700 -0.013 0.000 2.474 230 S HA 0.438 4.931 4.470 0.038 0.000 0.320 230 S C -0.879 173.608 174.600 -0.188 0.000 1.067 230 S CA -0.408 57.735 58.200 -0.095 0.000 1.127 230 S CB -0.207 62.842 63.200 -0.251 0.000 0.971 230 S HN 0.445 nan 8.310 nan 0.000 0.472 231 F N 4.791 124.598 119.950 -0.239 0.000 2.361 231 F HA 0.376 4.925 4.527 0.038 0.000 0.364 231 F C 0.104 175.732 175.800 -0.286 0.000 1.120 231 F CA -1.097 56.775 58.000 -0.213 0.000 1.102 231 F CB 0.763 39.672 39.000 -0.152 0.000 1.183 231 F HN 0.426 nan 8.300 nan 0.000 0.476 232 D N 4.895 125.119 120.400 -0.294 0.000 2.280 232 D HA 0.099 4.762 4.640 0.038 0.000 0.243 232 D C 1.225 177.531 176.300 0.011 0.000 1.129 232 D CA -0.176 53.693 54.000 -0.218 0.000 0.848 232 D CB 1.720 42.436 40.800 -0.140 0.000 1.107 232 D HN 0.445 nan 8.370 nan 0.000 0.471 233 V N 1.955 121.967 119.914 0.163 0.000 2.867 233 V HA -0.173 3.970 4.120 0.038 0.000 0.260 233 V C 1.240 177.442 176.094 0.180 0.000 1.099 233 V CA 1.849 64.305 62.300 0.260 0.000 1.122 233 V CB -0.707 31.224 31.823 0.181 0.000 0.708 233 V HN 0.551 nan 8.190 nan 0.000 0.490 234 D N 0.964 121.440 120.400 0.127 0.000 2.363 234 D HA 0.098 4.761 4.640 0.038 0.000 0.226 234 D C 1.912 178.262 176.300 0.084 0.000 1.020 234 D CA 0.894 54.973 54.000 0.131 0.000 0.892 234 D CB -0.324 40.583 40.800 0.177 0.000 0.900 234 D HN 0.441 nan 8.370 nan 0.000 0.531 235 G N 0.191 109.006 108.800 0.024 0.000 2.421 235 G HA2 0.019 4.001 3.960 0.038 0.000 0.217 235 G HA3 0.019 4.001 3.960 0.038 0.000 0.217 235 G C 0.801 175.716 174.900 0.025 0.000 1.143 235 G CA 0.033 45.105 45.100 -0.047 0.000 0.784 235 G HN 0.289 nan 8.290 nan 0.000 0.541 236 L N 0.490 121.781 121.223 0.113 0.000 2.418 236 L HA 0.280 4.643 4.340 0.038 0.000 0.265 236 L C 0.094 177.102 176.870 0.230 0.000 1.143 236 L CA -0.892 54.075 54.840 0.211 0.000 0.809 236 L CB 0.945 43.178 42.059 0.291 0.000 1.124 236 L HN 0.032 nan 8.230 nan 0.000 0.456 237 D N 2.329 122.912 120.400 0.305 0.000 2.472 237 D HA 0.006 4.669 4.640 0.038 0.000 0.237 237 D C -1.486 174.890 176.300 0.127 0.000 1.141 237 D CA -0.877 53.236 54.000 0.189 0.000 0.875 237 D CB 0.931 41.825 40.800 0.156 0.000 1.192 237 D HN 0.259 nan 8.370 nan 0.000 0.450 238 P HA -0.125 nan 4.420 nan 0.000 0.236 238 P C 0.607 177.873 177.300 -0.056 0.000 1.172 238 P CA 0.634 63.750 63.100 0.027 0.000 0.759 238 P CB -0.051 31.663 31.700 0.024 0.000 0.843 239 S N -2.118 113.448 115.700 -0.223 0.000 2.522 239 S HA 0.010 4.502 4.470 0.038 0.000 0.227 239 S C 1.351 175.674 174.600 -0.462 0.000 0.986 239 S CA 0.385 58.340 58.200 -0.408 0.000 0.929 239 S CB -0.961 61.862 63.200 -0.628 0.000 0.769 239 S HN 0.019 nan 8.310 nan 0.000 0.529 240 F N 2.267 122.275 119.950 0.096 0.000 2.637 240 F HA 0.276 4.825 4.527 0.038 0.000 0.284 240 F C 1.208 177.084 175.800 0.127 0.000 1.105 240 F CA 0.286 58.369 58.000 0.139 0.000 1.356 240 F CB -0.126 39.007 39.000 0.221 0.000 1.096 240 F HN 0.255 nan 8.300 nan 0.000 0.616 241 T N -1.486 113.225 114.554 0.262 0.000 3.504 241 T HA 0.278 4.650 4.350 0.038 0.000 0.286 241 T C -2.083 172.691 174.700 0.122 0.000 1.530 241 T CA -1.582 60.629 62.100 0.185 0.000 1.652 241 T CB 0.965 69.952 68.868 0.197 0.000 0.895 241 T HN -0.127 nan 8.240 nan 0.000 0.674 242 P HA 0.067 nan 4.420 nan 0.000 0.219 242 P C 0.805 178.143 177.300 0.063 0.000 1.150 242 P CA 0.441 63.577 63.100 0.060 0.000 0.814 242 P CB -0.051 31.671 31.700 0.036 0.000 0.787 243 A N 0.189 123.049 122.820 0.066 0.000 3.026 243 A HA 0.368 4.711 4.320 0.038 0.000 0.272 243 A C 0.265 177.891 177.584 0.069 0.000 1.782 243 A CA 0.353 52.426 52.037 0.060 0.000 1.451 243 A CB -1.249 17.783 19.000 0.054 0.000 1.081 243 A HN 0.186 nan 8.150 nan 0.000 0.611 244 T N -0.513 114.086 114.554 0.075 0.000 2.894 244 T HA 0.506 4.879 4.350 0.038 0.000 0.309 244 T C 1.363 176.117 174.700 0.090 0.000 1.208 244 T CA 0.255 62.408 62.100 0.088 0.000 1.016 244 T CB 1.284 70.216 68.868 0.107 0.000 1.192 244 T HN 0.561 nan 8.240 nan 0.000 0.491 245 G N 1.283 110.144 108.800 0.102 0.000 2.446 245 G HA2 0.006 3.989 3.960 0.038 0.000 0.217 245 G HA3 0.006 3.989 3.960 0.038 0.000 0.217 245 G C 0.728 175.694 174.900 0.110 0.000 1.168 245 G CA 1.443 46.604 45.100 0.102 0.000 0.771 245 G HN 1.055 nan 8.290 nan 0.000 0.551 246 T N -0.304 114.333 114.554 0.137 0.000 3.401 246 T HA 0.552 4.925 4.350 0.038 0.000 0.341 246 T C -2.840 171.976 174.700 0.193 0.000 1.674 246 T CA -1.696 60.490 62.100 0.144 0.000 1.600 246 T CB 2.268 71.196 68.868 0.099 0.000 0.974 246 T HN 0.090 nan 8.240 nan 0.000 0.672 247 P HA 0.437 nan 4.420 nan 0.000 0.275 247 P C -0.769 176.590 177.300 0.098 0.000 1.227 247 P CA -0.414 62.755 63.100 0.116 0.000 0.781 247 P CB 1.549 33.298 31.700 0.082 0.000 0.906 248 V N 3.523 123.479 119.914 0.070 0.000 2.525 248 V HA 0.152 4.294 4.120 0.038 0.000 0.299 248 V C 0.772 176.879 176.094 0.020 0.000 1.034 248 V CA -0.977 61.343 62.300 0.034 0.000 0.863 248 V CB 1.724 33.538 31.823 -0.014 0.000 0.999 248 V HN 0.538 nan 8.190 nan 0.000 0.423 249 V N 2.029 121.952 119.914 0.016 0.000 3.332 249 V HA 0.666 4.809 4.120 0.038 0.000 0.305 249 V C 1.246 177.347 176.094 0.012 0.000 1.114 249 V CA 0.716 63.023 62.300 0.010 0.000 1.194 249 V CB 0.352 32.177 31.823 0.003 0.000 1.027 249 V HN 2.028 nan 8.190 nan 0.000 0.492 250 G N 1.320 110.131 108.800 0.018 0.000 2.182 250 G HA2 -0.001 3.982 3.960 0.038 0.000 0.248 250 G HA3 -0.001 3.982 3.960 0.038 0.000 0.248 250 G C 0.437 175.365 174.900 0.046 0.000 1.042 250 G CA 0.210 45.327 45.100 0.029 0.000 0.775 250 G HN 1.843 nan 8.290 nan 0.000 0.501 251 G N -1.214 107.626 108.800 0.067 0.000 2.543 251 G HA2 0.653 4.636 3.960 0.038 0.000 0.290 251 G HA3 0.653 4.636 3.960 0.038 0.000 0.290 251 G C 0.501 175.482 174.900 0.136 0.000 1.310 251 G CA -1.055 44.099 45.100 0.092 0.000 1.025 251 G HN 0.677 nan 8.290 nan 0.000 0.502 252 L N 0.702 122.005 121.223 0.134 0.000 2.456 252 L HA 0.228 4.591 4.340 0.038 0.000 0.272 252 L C 1.548 178.547 176.870 0.215 0.000 1.189 252 L CA -0.471 54.451 54.840 0.136 0.000 0.846 252 L CB 0.688 42.804 42.059 0.095 0.000 1.111 252 L HN 0.719 nan 8.230 nan 0.000 0.475 253 T N -1.146 113.516 114.554 0.181 0.000 2.788 253 T HA 0.024 4.397 4.350 0.038 0.000 0.287 253 T C 0.951 175.522 174.700 -0.215 0.000 1.007 253 T CA -0.196 62.006 62.100 0.170 0.000 1.005 253 T CB 0.550 69.514 68.868 0.159 0.000 1.012 253 T HN 0.501 nan 8.240 nan 0.000 0.530 254 Y N 1.308 120.971 120.300 -1.061 0.000 2.128 254 Y HA -0.139 4.434 4.550 0.038 0.000 0.284 254 Y C 2.901 178.603 175.900 -0.331 0.000 1.154 254 Y CA 1.759 59.342 58.100 -0.861 0.000 1.149 254 Y CB -0.201 37.608 38.460 -1.084 0.000 0.976 254 Y HN 0.622 nan 8.280 nan 0.000 0.505 255 R N 0.110 120.586 120.500 -0.039 0.000 2.083 255 R HA -0.203 4.160 4.340 0.038 0.000 0.237 255 R C 2.201 178.516 176.300 0.026 0.000 1.137 255 R CA 2.083 58.197 56.100 0.024 0.000 0.951 255 R CB -0.378 29.947 30.300 0.042 0.000 0.851 255 R HN 0.488 nan 8.270 nan 0.000 0.434 256 E N -0.577 119.636 120.200 0.022 0.000 2.110 256 E HA -0.138 4.234 4.350 0.038 0.000 0.193 256 E C 2.095 178.749 176.600 0.090 0.000 0.988 256 E CA 1.070 57.515 56.400 0.075 0.000 0.804 256 E CB -0.184 29.552 29.700 0.059 0.000 0.745 256 E HN 0.518 nan 8.360 nan 0.000 0.458 257 G N 1.226 110.037 108.800 0.019 0.000 2.418 257 G HA2 -0.234 3.749 3.960 0.038 0.000 0.217 257 G HA3 -0.234 3.749 3.960 0.038 0.000 0.217 257 G C 1.557 176.435 174.900 -0.036 0.000 1.158 257 G CA 0.435 45.567 45.100 0.054 0.000 0.771 257 G HN 0.097 nan 8.290 nan 0.000 0.545 258 L N -1.162 119.980 121.223 -0.134 0.000 2.156 258 L HA 0.007 4.370 4.340 0.038 0.000 0.208 258 L C 2.549 179.394 176.870 -0.042 0.000 1.095 258 L CA 0.762 55.520 54.840 -0.137 0.000 0.770 258 L CB -0.359 41.614 42.059 -0.144 0.000 0.914 258 L HN 0.272 nan 8.230 nan 0.000 0.439 259 Y N 0.904 121.168 120.300 -0.059 0.000 2.163 259 Y HA -0.222 4.351 4.550 0.038 0.000 0.288 259 Y C 2.399 178.286 175.900 -0.022 0.000 1.136 259 Y CA 1.354 59.434 58.100 -0.033 0.000 1.147 259 Y CB -0.133 38.311 38.460 -0.026 0.000 0.987 259 Y HN -0.023 nan 8.280 nan 0.000 0.509 260 I N -0.218 120.355 120.570 0.005 0.000 2.118 260 I HA -0.419 3.773 4.170 0.038 0.000 0.241 260 I C 2.487 178.545 176.117 -0.098 0.000 1.070 260 I CA 2.308 63.593 61.300 -0.026 0.000 1.327 260 I CB -0.862 37.193 38.000 0.092 0.000 1.034 260 I HN 0.390 nan 8.210 nan 0.000 0.405 261 T N -2.052 112.456 114.554 -0.077 0.000 2.821 261 T HA -0.129 4.244 4.350 0.038 0.000 0.267 261 T C 1.621 176.243 174.700 -0.131 0.000 1.046 261 T CA 1.120 63.152 62.100 -0.114 0.000 1.139 261 T CB -0.434 68.334 68.868 -0.167 0.000 0.871 261 T HN 0.410 nan 8.240 nan 0.000 0.454 262 E N 0.849 120.949 120.200 -0.167 0.000 2.106 262 E HA -0.112 4.260 4.350 0.038 0.000 0.192 262 E C 2.507 179.029 176.600 -0.130 0.000 0.984 262 E CA 1.015 57.339 56.400 -0.128 0.000 0.806 262 E CB -0.030 29.576 29.700 -0.157 0.000 0.750 262 E HN 0.486 nan 8.360 nan 0.000 0.458 263 E N 0.639 120.663 120.200 -0.293 0.000 2.106 263 E HA -0.121 4.252 4.350 0.038 0.000 0.192 263 E C 2.150 178.663 176.600 -0.146 0.000 0.984 263 E CA 0.655 56.894 56.400 -0.269 0.000 0.806 263 E CB -0.087 29.371 29.700 -0.404 0.000 0.750 263 E HN 0.349 nan 8.360 nan 0.000 0.458 264 I N 0.413 120.913 120.570 -0.116 0.000 2.252 264 I HA -0.287 3.906 4.170 0.038 0.000 0.245 264 I C 2.479 178.547 176.117 -0.081 0.000 1.102 264 I CA 1.005 62.256 61.300 -0.082 0.000 1.385 264 I CB -0.322 37.638 38.000 -0.066 0.000 1.064 264 I HN 0.077 nan 8.210 nan 0.000 0.414 265 Y N 2.342 122.545 120.300 -0.162 0.000 2.128 265 Y HA -0.260 4.312 4.550 0.038 0.000 0.284 265 Y C 2.340 178.181 175.900 -0.099 0.000 1.154 265 Y CA 1.596 59.608 58.100 -0.147 0.000 1.149 265 Y CB -0.310 38.057 38.460 -0.155 0.000 0.976 265 Y HN -0.020 nan 8.280 nan 0.000 0.505 266 K N -0.353 119.879 120.400 -0.279 0.000 2.360 266 K HA -0.141 4.202 4.320 0.038 0.000 0.201 266 K C 1.962 178.396 176.600 -0.276 0.000 1.046 266 K CA 1.576 57.672 56.287 -0.318 0.000 0.945 266 K CB -0.442 31.987 32.500 -0.118 0.000 0.750 266 K HN 0.608 nan 8.250 nan 0.000 0.464 267 T N -2.426 111.995 114.554 -0.221 0.000 2.951 267 T HA -0.002 4.370 4.350 0.038 0.000 0.268 267 T C 1.607 176.202 174.700 -0.176 0.000 1.073 267 T CA 0.917 62.924 62.100 -0.154 0.000 1.134 267 T CB -0.247 68.559 68.868 -0.103 0.000 0.884 267 T HN 0.354 nan 8.240 nan 0.000 0.479 268 G N 1.121 109.763 108.800 -0.264 0.000 2.155 268 G HA2 -0.228 3.755 3.960 0.038 0.000 0.257 268 G HA3 -0.228 3.755 3.960 0.038 0.000 0.257 268 G C 0.534 175.360 174.900 -0.123 0.000 0.983 268 G CA 0.525 45.488 45.100 -0.228 0.000 0.676 268 G HN 0.598 nan 8.290 nan 0.000 0.528 269 L N -0.650 120.511 121.223 -0.103 0.000 2.766 269 L HA 0.408 4.771 4.340 0.038 0.000 0.242 269 L C 1.184 178.031 176.870 -0.037 0.000 1.136 269 L CA -0.654 54.150 54.840 -0.060 0.000 0.933 269 L CB 0.325 42.356 42.059 -0.047 0.000 1.241 269 L HN 0.259 nan 8.230 nan 0.000 0.522 270 L N -0.240 120.956 121.223 -0.045 0.000 2.559 270 L HA -0.061 4.302 4.340 0.038 0.000 0.274 270 L C 1.077 177.952 176.870 0.008 0.000 1.205 270 L CA 0.983 55.806 54.840 -0.029 0.000 0.907 270 L CB 1.080 43.096 42.059 -0.072 0.000 1.153 270 L HN -0.023 nan 8.230 nan 0.000 0.490 271 S N 2.408 118.131 115.700 0.037 0.000 2.741 271 S HA 0.478 4.971 4.470 0.038 0.000 0.245 271 S C 0.380 174.910 174.600 -0.116 0.000 1.083 271 S CA 0.310 58.527 58.200 0.029 0.000 0.873 271 S CB 0.138 63.438 63.200 0.166 0.000 0.814 271 S HN 0.878 nan 8.310 nan 0.000 0.476 272 G N 1.366 110.114 108.800 -0.086 0.000 2.682 272 G HA2 0.642 4.625 3.960 0.038 0.000 0.300 272 G HA3 0.642 4.625 3.960 0.038 0.000 0.300 272 G C -2.128 172.569 174.900 -0.337 0.000 1.391 272 G CA -0.419 44.525 45.100 -0.261 0.000 0.990 272 G HN 0.325 nan 8.290 nan 0.000 0.501 273 L N 0.904 121.980 121.223 -0.245 0.000 2.422 273 L HA 0.770 5.132 4.340 0.038 0.000 0.264 273 L C -1.674 175.125 176.870 -0.119 0.000 0.984 273 L CA -0.792 53.917 54.840 -0.218 0.000 0.819 273 L CB 2.522 44.520 42.059 -0.103 0.000 1.330 273 L HN 0.418 nan 8.230 nan 0.000 0.410 274 D N 5.671 126.013 120.400 -0.096 0.000 2.629 274 D HA 0.472 5.135 4.640 0.038 0.000 0.250 274 D C -0.798 175.495 176.300 -0.013 0.000 1.126 274 D CA -0.013 53.982 54.000 -0.008 0.000 0.852 274 D CB 2.600 43.430 40.800 0.051 0.000 1.335 274 D HN 0.287 nan 8.370 nan 0.000 0.518 275 I N 3.234 123.798 120.570 -0.009 0.000 2.428 275 I HA 0.273 4.465 4.170 0.038 0.000 0.279 275 I C -0.208 175.898 176.117 -0.017 0.000 1.040 275 I CA -0.398 60.892 61.300 -0.016 0.000 1.171 275 I CB 0.504 38.479 38.000 -0.041 0.000 1.312 275 I HN 0.179 nan 8.210 nan 0.000 0.470 276 M N 4.436 123.995 119.600 -0.068 0.000 2.777 276 M HA 0.487 4.990 4.480 0.038 0.000 0.307 276 M C 0.715 176.985 176.300 -0.051 0.000 1.228 276 M CA -0.435 54.804 55.300 -0.100 0.000 0.871 276 M CB 1.220 33.631 32.600 -0.315 0.000 1.721 276 M HN 0.311 nan 8.290 nan 0.000 0.487 277 E N -1.141 119.063 120.200 0.006 0.000 3.413 277 E HA -0.114 4.259 4.350 0.038 0.000 0.300 277 E C -0.833 175.809 176.600 0.070 0.000 0.891 277 E CA 0.305 56.741 56.400 0.061 0.000 1.050 277 E CB -2.231 27.511 29.700 0.069 0.000 1.534 277 E HN 0.520 nan 8.360 nan 0.000 0.436 278 V N 2.187 122.137 119.914 0.059 0.000 2.439 278 V HA 0.160 4.302 4.120 0.038 0.000 0.271 278 V C 0.729 176.857 176.094 0.056 0.000 1.040 278 V CA -0.093 62.243 62.300 0.060 0.000 1.002 278 V CB 1.027 32.879 31.823 0.049 0.000 1.000 278 V HN 0.134 nan 8.190 nan 0.000 0.477 279 N N 7.421 126.155 118.700 0.056 0.000 2.626 279 N HA 0.366 5.129 4.740 0.038 0.000 0.249 279 N C -2.043 173.491 175.510 0.040 0.000 1.021 279 N CA -2.004 51.073 53.050 0.045 0.000 0.886 279 N CB 2.445 40.958 38.487 0.044 0.000 1.149 279 N HN 0.174 nan 8.380 nan 0.000 0.517 280 P HA -0.055 nan 4.420 nan 0.000 0.218 280 P C 0.979 178.295 177.300 0.027 0.000 1.148 280 P CA 1.075 64.195 63.100 0.032 0.000 0.822 280 P CB 0.396 32.113 31.700 0.029 0.000 0.784 281 S N -0.851 114.863 115.700 0.023 0.000 2.500 281 S HA -0.038 4.455 4.470 0.038 0.000 0.239 281 S C 1.435 176.047 174.600 0.020 0.000 0.989 281 S CA 0.855 59.066 58.200 0.018 0.000 0.951 281 S CB -0.801 62.407 63.200 0.013 0.000 0.759 281 S HN 0.194 nan 8.310 nan 0.000 0.523 282 L N 0.787 122.025 121.223 0.026 0.000 2.607 282 L HA 0.256 4.619 4.340 0.038 0.000 0.228 282 L C 1.210 178.098 176.870 0.029 0.000 1.123 282 L CA -0.400 54.456 54.840 0.028 0.000 0.890 282 L CB -0.354 41.726 42.059 0.035 0.000 1.103 282 L HN 0.188 nan 8.230 nan 0.000 0.468 283 G N 0.333 109.150 108.800 0.028 0.000 2.356 283 G HA2 0.098 4.081 3.960 0.038 0.000 0.273 283 G HA3 0.098 4.081 3.960 0.038 0.000 0.273 283 G C 0.668 175.580 174.900 0.021 0.000 1.213 283 G CA -0.322 44.795 45.100 0.028 0.000 0.955 283 G HN 0.214 nan 8.290 nan 0.000 0.454 284 K N 0.572 120.983 120.400 0.019 0.000 2.281 284 K HA -0.039 4.304 4.320 0.038 0.000 0.203 284 K C 1.402 178.009 176.600 0.012 0.000 1.046 284 K CA 1.416 57.711 56.287 0.014 0.000 0.938 284 K CB -0.055 32.452 32.500 0.011 0.000 0.737 284 K HN 0.685 nan 8.250 nan 0.000 0.458 285 T N -4.639 109.923 114.554 0.014 0.000 2.816 285 T HA 0.257 4.630 4.350 0.038 0.000 0.299 285 T C -2.602 172.108 174.700 0.015 0.000 1.230 285 T CA -1.797 60.311 62.100 0.012 0.000 1.007 285 T CB 1.970 70.844 68.868 0.010 0.000 1.289 285 T HN -0.354 nan 8.240 nan 0.000 0.508 286 P HA 0.017 nan 4.420 nan 0.000 0.221 286 P C 1.411 178.722 177.300 0.019 0.000 1.150 286 P CA 0.475 63.584 63.100 0.016 0.000 0.800 286 P CB 0.192 31.900 31.700 0.013 0.000 0.787 287 E N 0.589 120.799 120.200 0.017 0.000 2.152 287 E HA -0.188 4.185 4.350 0.038 0.000 0.192 287 E C 1.638 178.253 176.600 0.026 0.000 0.983 287 E CA 1.137 57.549 56.400 0.019 0.000 0.818 287 E CB -0.174 29.534 29.700 0.013 0.000 0.758 287 E HN 0.318 nan 8.360 nan 0.000 0.467 288 E N -0.030 120.185 120.200 0.024 0.000 2.150 288 E HA -0.113 4.260 4.350 0.038 0.000 0.193 288 E C 2.192 178.817 176.600 0.042 0.000 0.985 288 E CA 1.043 57.462 56.400 0.031 0.000 0.814 288 E CB 0.218 29.933 29.700 0.026 0.000 0.752 288 E HN 0.121 nan 8.360 nan 0.000 0.466 289 V N 1.363 121.298 119.914 0.036 0.000 2.270 289 V HA -0.250 3.892 4.120 0.038 0.000 0.245 289 V C 2.765 178.885 176.094 0.044 0.000 1.043 289 V CA 2.229 64.552 62.300 0.039 0.000 1.014 289 V CB -1.022 30.820 31.823 0.031 0.000 0.645 289 V HN 0.474 nan 8.190 nan 0.000 0.447 290 T N -1.016 113.562 114.554 0.038 0.000 2.833 290 T HA -0.272 4.101 4.350 0.038 0.000 0.269 290 T C 1.968 176.702 174.700 0.056 0.000 1.054 290 T CA 1.601 63.726 62.100 0.040 0.000 1.135 290 T CB -0.408 68.479 68.868 0.031 0.000 0.869 290 T HN 0.395 nan 8.240 nan 0.000 0.466 291 R N 0.882 121.420 120.500 0.063 0.000 2.075 291 R HA -0.089 4.273 4.340 0.038 0.000 0.232 291 R C 2.362 178.736 176.300 0.124 0.000 1.126 291 R CA 1.831 57.986 56.100 0.091 0.000 0.963 291 R CB -0.715 29.635 30.300 0.083 0.000 0.858 291 R HN 0.460 nan 8.270 nan 0.000 0.435 292 T N 0.368 114.983 114.554 0.102 0.000 2.732 292 T HA -0.068 4.304 4.350 0.038 0.000 0.261 292 T C 1.865 176.618 174.700 0.087 0.000 1.040 292 T CA 1.349 63.514 62.100 0.109 0.000 1.145 292 T CB -0.156 68.766 68.868 0.088 0.000 0.866 292 T HN 0.020 nan 8.240 nan 0.000 0.427 293 V N 2.693 122.646 119.914 0.065 0.000 2.343 293 V HA -0.178 3.965 4.120 0.038 0.000 0.247 293 V C 2.436 178.558 176.094 0.046 0.000 1.051 293 V CA 1.494 63.821 62.300 0.046 0.000 1.036 293 V CB -0.661 31.185 31.823 0.038 0.000 0.654 293 V HN 0.432 nan 8.190 nan 0.000 0.451 294 N N 0.034 118.774 118.700 0.066 0.000 2.166 294 N HA -0.132 4.631 4.740 0.038 0.000 0.186 294 N C 1.906 177.480 175.510 0.106 0.000 1.019 294 N CA 1.906 55.003 53.050 0.078 0.000 0.856 294 N CB -0.541 37.999 38.487 0.087 0.000 0.993 294 N HN 0.455 nan 8.380 nan 0.000 0.426 295 T N 0.703 115.345 114.554 0.147 0.000 2.857 295 T HA 0.031 4.403 4.350 0.038 0.000 0.266 295 T C 1.955 176.619 174.700 -0.059 0.000 1.048 295 T CA 1.124 63.307 62.100 0.138 0.000 1.139 295 T CB -0.239 68.770 68.868 0.234 0.000 0.874 295 T HN 0.311 nan 8.240 nan 0.000 0.455 296 A N 1.002 123.801 122.820 -0.035 0.000 1.902 296 A HA -0.045 4.297 4.320 0.038 0.000 0.217 296 A C 2.547 180.053 177.584 -0.131 0.000 1.181 296 A CA 1.272 53.244 52.037 -0.108 0.000 0.623 296 A CB -0.971 18.004 19.000 -0.041 0.000 0.818 296 A HN 0.354 nan 8.150 nan 0.000 0.443 297 V N -0.193 119.683 119.914 -0.064 0.000 2.358 297 V HA -0.228 3.914 4.120 0.038 0.000 0.246 297 V C 3.059 179.103 176.094 -0.083 0.000 1.047 297 V CA 1.847 64.116 62.300 -0.053 0.000 1.035 297 V CB -1.220 30.595 31.823 -0.013 0.000 0.658 297 V HN 0.616 nan 8.190 nan 0.000 0.452 298 A N 0.208 122.975 122.820 -0.089 0.000 1.908 298 A HA -0.184 4.159 4.320 0.038 0.000 0.218 298 A C 2.141 179.585 177.584 -0.233 0.000 1.181 298 A CA 1.855 53.818 52.037 -0.123 0.000 0.627 298 A CB -0.498 18.444 19.000 -0.097 0.000 0.818 298 A HN 0.403 nan 8.150 nan 0.000 0.445 299 I N 0.180 120.548 120.570 -0.338 0.000 2.226 299 I HA -0.168 4.025 4.170 0.038 0.000 0.245 299 I C 2.507 178.401 176.117 -0.373 0.000 1.100 299 I CA 2.005 63.031 61.300 -0.458 0.000 1.374 299 I CB -1.978 35.562 38.000 -0.766 0.000 1.057 299 I HN 0.265 nan 8.210 nan 0.000 0.413 300 T N 1.732 116.122 114.554 -0.274 0.000 2.708 300 T HA -0.101 4.272 4.350 0.038 0.000 0.266 300 T C 2.142 176.806 174.700 -0.060 0.000 1.037 300 T CA 1.070 63.080 62.100 -0.151 0.000 1.146 300 T CB -0.370 68.478 68.868 -0.035 0.000 0.865 300 T HN 0.237 nan 8.240 nan 0.000 0.435 301 L N 0.794 121.986 121.223 -0.051 0.000 2.131 301 L HA -0.084 4.279 4.340 0.038 0.000 0.210 301 L C 3.039 179.837 176.870 -0.119 0.000 1.092 301 L CA 1.119 55.946 54.840 -0.021 0.000 0.759 301 L CB -0.738 41.295 42.059 -0.042 0.000 0.903 301 L HN 0.262 nan 8.230 nan 0.000 0.435 302 A N -0.835 121.871 122.820 -0.191 0.000 1.930 302 A HA -0.198 4.145 4.320 0.038 0.000 0.217 302 A C 2.359 179.763 177.584 -0.300 0.000 1.175 302 A CA 1.557 53.453 52.037 -0.235 0.000 0.627 302 A CB -1.027 17.843 19.000 -0.216 0.000 0.815 302 A HN 0.528 nan 8.150 nan 0.000 0.443 303 C N -1.806 117.272 119.300 -0.369 0.000 2.419 303 C HA -0.025 4.458 4.460 0.038 0.000 0.283 303 C C 1.310 175.893 174.990 -0.678 0.000 1.373 303 C CA 0.457 59.148 59.018 -0.544 0.000 1.781 303 C CB -1.581 25.680 27.740 -0.799 0.000 1.886 303 C HN 0.571 nan 8.230 nan 0.000 0.520 304 F N 0.008 119.850 119.950 -0.180 0.000 2.772 304 F HA 0.428 4.977 4.527 0.038 0.000 0.302 304 F C 1.554 177.000 175.800 -0.589 0.000 1.136 304 F CA 0.488 58.367 58.000 -0.203 0.000 1.322 304 F CB -0.320 38.615 39.000 -0.109 0.000 0.967 304 F HN 0.253 nan 8.300 nan 0.000 0.513 305 G N -0.234 107.849 108.800 -1.197 0.000 2.278 305 G HA2 -0.208 3.775 3.960 0.038 0.000 0.210 305 G HA3 -0.208 3.775 3.960 0.038 0.000 0.210 305 G C -0.052 174.486 174.900 -0.604 0.000 1.000 305 G CA -0.522 43.711 45.100 -1.444 0.000 0.635 305 G HN 0.136 nan 8.290 nan 0.000 0.495 306 L N 2.218 123.229 121.223 -0.354 0.000 2.597 306 L HA 0.589 4.952 4.340 0.038 0.000 0.271 306 L C 0.621 177.390 176.870 -0.168 0.000 1.157 306 L CA 1.182 55.907 54.840 -0.192 0.000 0.928 306 L CB -0.036 41.947 42.059 -0.126 0.000 1.216 306 L HN 0.731 nan 8.230 nan 0.000 0.481 307 A N 5.847 128.600 122.820 -0.112 0.000 2.337 307 A HA 0.513 4.856 4.320 0.038 0.000 0.329 307 A C 1.042 178.610 177.584 -0.027 0.000 1.146 307 A CA -0.660 51.341 52.037 -0.061 0.000 0.800 307 A CB 0.922 19.904 19.000 -0.030 0.000 1.220 307 A HN 0.837 nan 8.150 nan 0.000 0.472 308 R N 0.534 121.030 120.500 -0.008 0.000 2.148 308 R HA -0.127 4.236 4.340 0.038 0.000 0.227 308 R C 1.507 177.815 176.300 0.013 0.000 1.103 308 R CA 1.765 57.871 56.100 0.010 0.000 0.983 308 R CB 0.043 30.361 30.300 0.029 0.000 0.874 308 R HN 0.959 nan 8.270 nan 0.000 0.451 309 E N -0.167 120.043 120.200 0.017 0.000 2.427 309 E HA 0.071 4.444 4.350 0.038 0.000 0.196 309 E C 0.530 177.138 176.600 0.013 0.000 1.028 309 E CA 0.460 56.872 56.400 0.020 0.000 0.864 309 E CB 0.291 30.008 29.700 0.030 0.000 0.813 309 E HN 0.212 nan 8.360 nan 0.000 0.514 310 G N -0.024 108.780 108.800 0.007 0.000 2.515 310 G HA2 -0.062 3.921 3.960 0.038 0.000 0.686 310 G HA3 -0.062 3.921 3.960 0.038 0.000 0.686 310 G C -1.510 173.398 174.900 0.013 0.000 1.274 310 G CA -0.533 44.568 45.100 0.003 0.000 0.874 310 G HN 0.203 nan 8.290 nan 0.000 0.631 311 N N -0.421 118.285 118.700 0.010 0.000 2.284 311 N HA 0.812 5.575 4.740 0.038 0.000 0.289 311 N C -0.612 174.932 175.510 0.056 0.000 1.179 311 N CA -0.606 52.448 53.050 0.007 0.000 0.774 311 N CB 1.974 40.446 38.487 -0.025 0.000 1.548 311 N HN 1.118 nan 8.380 nan 0.000 0.473 312 H N -1.894 117.171 119.070 -0.009 0.000 3.046 312 H HA 0.522 5.101 4.556 0.038 0.000 0.361 312 H C -1.310 174.117 175.328 0.164 0.000 1.235 312 H CA -1.025 55.034 56.048 0.019 0.000 1.146 312 H CB 0.998 30.676 29.762 -0.139 0.000 1.859 312 H HN 0.046 nan 8.280 nan 0.000 0.548 313 K N 2.102 122.751 120.400 0.414 0.000 2.219 313 K HA 0.165 4.507 4.320 0.038 0.000 0.258 313 K C -2.158 174.601 176.600 0.264 0.000 1.008 313 K CA -1.976 54.455 56.287 0.241 0.000 0.928 313 K CB 0.473 33.088 32.500 0.192 0.000 0.983 313 K HN 0.620 nan 8.250 nan 0.000 0.484 314 P HA 0.083 nan 4.420 nan 0.000 0.232 314 P C -0.451 176.899 177.300 0.082 0.000 1.738 314 P CA 0.214 63.376 63.100 0.104 0.000 0.948 314 P CB -0.616 31.109 31.700 0.043 0.000 1.943 315 I N -3.364 117.261 120.570 0.093 0.000 3.145 315 I HA 0.588 4.781 4.170 0.038 0.000 0.313 315 I C -0.770 175.323 176.117 -0.040 0.000 1.122 315 I CA -1.490 59.775 61.300 -0.057 0.000 0.987 315 I CB 2.217 40.069 38.000 -0.247 0.000 1.236 315 I HN -0.330 nan 8.210 nan 0.000 0.453 316 D N 1.848 122.201 120.400 -0.078 0.000 2.441 316 D HA 0.225 4.888 4.640 0.038 0.000 0.221 316 D C 0.230 176.493 176.300 -0.062 0.000 1.156 316 D CA -0.054 53.937 54.000 -0.015 0.000 0.896 316 D CB 0.255 41.051 40.800 -0.007 0.000 1.028 316 D HN 0.540 nan 8.370 nan 0.000 0.509 317 Y N 2.162 122.452 120.300 -0.018 0.000 2.574 317 Y HA -0.000 4.573 4.550 0.038 0.000 0.294 317 Y C 1.179 177.066 175.900 -0.020 0.000 1.142 317 Y CA 0.429 58.517 58.100 -0.020 0.000 1.314 317 Y CB 0.183 38.620 38.460 -0.040 0.000 0.991 317 Y HN 0.296 nan 8.280 nan 0.000 0.555 318 L N 0.000 121.283 121.223 0.100 0.000 2.949 318 L HA 0.000 4.363 4.340 0.038 0.000 0.249 318 L CA 0.000 54.873 54.840 0.055 0.000 0.813 318 L CB 0.000 42.082 42.059 0.038 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502