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 2ol7_1_A DATA FIRST_RESID 24 DATA SEQUENCE SHMKNSVSVD LPGSMKVLVS KSSNADGKYD LIATVDALEL SGTSDKNNGS DATA SEQUENCE GVLEGVKADA SKVKLTISDD LGQTTLEVFK SDGSTLVSKK VTSKDKSSTE DATA SEQUENCE EKIIIDGIII EKIITRADGT RLEYTGIKSD GSGKAKEVLK GYVLEGTLTA DATA SEQUENCE EKTTLVVKEG TVTLSKNISK SGEVSVELND TDSSAATKKT AAWNSGTSTL DATA SEQUENCE TITVNSKKTK DLVFTSSNTI TVQQYDSNGT SLEGSAVEIT KLDEIKNALK 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 24 S HA 0.000 nan 4.470 nan 0.000 0.327 24 S C 0.000 174.607 174.600 0.011 0.000 1.055 24 S CA 0.000 58.162 58.200 -0.064 0.000 1.107 24 S CB 0.000 63.156 63.200 -0.074 0.000 0.593 25 H N -0.553 118.523 119.070 0.010 0.000 2.851 25 H HA 0.857 5.479 4.556 0.110 0.000 0.372 25 H C -0.785 174.550 175.328 0.012 0.000 1.158 25 H CA -0.969 55.085 56.048 0.011 0.000 1.159 25 H CB 1.391 31.158 29.762 0.009 0.000 1.757 25 H HN 0.597 nan 8.280 nan 0.000 0.546 26 M N 2.414 122.083 119.600 0.116 0.000 2.277 26 M HA 0.309 4.855 4.480 0.111 0.000 0.282 26 M C -1.478 174.868 176.300 0.076 0.000 1.074 26 M CA -0.805 54.538 55.300 0.072 0.000 0.954 26 M CB 2.112 34.734 32.600 0.037 0.000 1.672 26 M HN 0.813 nan 8.290 nan 0.000 0.471 27 K N 3.465 123.907 120.400 0.069 0.000 2.382 27 K HA 0.160 4.546 4.320 0.111 0.000 0.275 27 K C -0.137 176.487 176.600 0.040 0.000 1.009 27 K CA 0.381 56.698 56.287 0.050 0.000 0.970 27 K CB 0.446 32.971 32.500 0.041 0.000 0.934 27 K HN 0.815 nan 8.250 nan 0.000 0.479 28 N N 1.694 120.415 118.700 0.035 0.000 2.696 28 N HA -0.185 4.621 4.740 0.111 0.000 0.256 28 N C -1.417 174.120 175.510 0.045 0.000 1.031 28 N CA 1.374 54.444 53.050 0.034 0.000 0.730 28 N CB -1.356 37.147 38.487 0.026 0.000 0.894 28 N HN 0.683 nan 8.380 nan 0.000 0.544 29 S N -2.568 113.159 115.700 0.046 0.000 2.667 29 S HA 0.833 5.370 4.470 0.111 0.000 0.292 29 S C -0.357 174.269 174.600 0.043 0.000 1.126 29 S CA -0.756 57.475 58.200 0.052 0.000 0.881 29 S CB 3.178 66.408 63.200 0.051 0.000 1.132 29 S HN -0.016 nan 8.310 nan 0.000 0.492 30 V N 1.297 121.235 119.914 0.041 0.000 2.656 30 V HA 0.651 4.838 4.120 0.111 0.000 0.307 30 V C 0.076 176.183 176.094 0.022 0.000 1.051 30 V CA -0.725 61.591 62.300 0.028 0.000 0.893 30 V CB 1.788 33.623 31.823 0.021 0.000 0.999 30 V HN 0.994 nan 8.190 nan 0.000 0.426 31 S N 3.141 118.851 115.700 0.018 0.000 2.513 31 S HA 0.607 5.144 4.470 0.111 0.000 0.276 31 S C -0.592 174.012 174.600 0.007 0.000 1.254 31 S CA -0.342 57.866 58.200 0.014 0.000 1.053 31 S CB 0.817 64.026 63.200 0.016 0.000 0.958 31 S HN 0.521 nan 8.310 nan 0.000 0.491 32 V N 5.182 125.098 119.914 0.003 0.000 2.444 32 V HA 0.299 4.486 4.120 0.111 0.000 0.294 32 V C -0.203 175.890 176.094 -0.002 0.000 1.022 32 V CA -0.998 61.300 62.300 -0.003 0.000 0.850 32 V CB 1.746 33.562 31.823 -0.010 0.000 0.992 32 V HN 0.900 nan 8.190 nan 0.000 0.426 33 D N 4.122 124.520 120.400 -0.002 0.000 2.389 33 D HA 0.421 5.128 4.640 0.111 0.000 0.247 33 D C -0.432 175.866 176.300 -0.003 0.000 1.128 33 D CA 0.398 54.397 54.000 -0.002 0.000 0.884 33 D CB 0.756 41.555 40.800 -0.001 0.000 1.194 33 D HN 0.389 nan 8.370 nan 0.000 0.441 34 L N 3.642 124.864 121.223 -0.002 0.000 2.286 34 L HA 0.534 4.941 4.340 0.111 0.000 0.265 34 L C -2.050 174.819 176.870 -0.002 0.000 1.012 34 L CA -2.408 52.431 54.840 -0.002 0.000 0.818 34 L CB 1.737 43.795 42.059 -0.001 0.000 1.337 34 L HN 0.315 nan 8.230 nan 0.000 0.438 35 P HA 0.088 nan 4.420 nan 0.000 0.267 35 P C 0.309 177.609 177.300 -0.001 0.000 1.200 35 P CA 0.862 63.961 63.100 -0.001 0.000 0.772 35 P CB 0.454 32.154 31.700 -0.000 0.000 0.855 36 G N 2.325 111.124 108.800 -0.001 0.000 2.547 36 G HA2 -0.295 3.732 3.960 0.111 0.000 0.271 36 G HA3 -0.295 3.732 3.960 0.111 0.000 0.271 36 G C 1.090 175.989 174.900 -0.002 0.000 1.209 36 G CA 0.473 45.572 45.100 -0.002 0.000 0.959 36 G HN 0.622 nan 8.290 nan 0.000 0.563 37 S N -0.304 115.395 115.700 -0.002 0.000 2.603 37 S HA 0.360 4.897 4.470 0.111 0.000 0.220 37 S C 1.218 175.818 174.600 0.000 0.000 0.967 37 S CA 1.103 59.303 58.200 -0.001 0.000 0.920 37 S CB 0.021 63.220 63.200 -0.001 0.000 0.773 37 S HN 0.534 nan 8.310 nan 0.000 0.529 38 M N 2.584 122.185 119.600 0.000 0.000 2.291 38 M HA 0.499 5.045 4.480 0.111 0.000 0.324 38 M C 0.038 176.339 176.300 0.002 0.000 1.148 38 M CA -0.016 55.284 55.300 0.002 0.000 1.104 38 M CB 1.189 33.790 32.600 0.001 0.000 1.483 38 M HN 0.451 nan 8.290 nan 0.000 0.467 39 K N -0.203 120.199 120.400 0.003 0.000 2.522 39 K HA 0.839 5.225 4.320 0.111 0.000 0.275 39 K C -1.676 174.926 176.600 0.004 0.000 1.006 39 K CA -1.008 55.281 56.287 0.004 0.000 0.890 39 K CB 2.212 34.716 32.500 0.006 0.000 1.475 39 K HN 0.396 nan 8.250 nan 0.000 0.441 40 V N 1.800 121.717 119.914 0.004 0.000 2.962 40 V HA 0.518 4.705 4.120 0.111 0.000 0.313 40 V C -1.616 174.483 176.094 0.009 0.000 1.099 40 V CA -1.071 61.232 62.300 0.006 0.000 0.971 40 V CB 1.874 33.700 31.823 0.004 0.000 1.028 40 V HN 0.718 nan 8.190 nan 0.000 0.430 41 L N 5.686 126.917 121.223 0.013 0.000 2.295 41 L HA 0.686 5.092 4.340 0.111 0.000 0.285 41 L C -0.463 176.424 176.870 0.029 0.000 1.035 41 L CA -0.724 54.128 54.840 0.021 0.000 0.806 41 L CB 1.637 43.710 42.059 0.023 0.000 1.214 41 L HN 0.486 nan 8.230 nan 0.000 0.426 42 V N 2.727 122.664 119.914 0.038 0.000 2.604 42 V HA 0.435 4.621 4.120 0.111 0.000 0.305 42 V C 0.239 176.397 176.094 0.105 0.000 1.043 42 V CA -0.487 61.852 62.300 0.065 0.000 0.888 42 V CB 2.424 34.262 31.823 0.024 0.000 0.995 42 V HN 0.931 nan 8.190 nan 0.000 0.429 43 S N 5.139 120.937 115.700 0.163 0.000 2.558 43 S HA 0.159 4.695 4.470 0.111 0.000 0.288 43 S C 0.840 175.581 174.600 0.235 0.000 1.318 43 S CA -0.068 58.228 58.200 0.160 0.000 1.056 43 S CB 0.658 63.922 63.200 0.105 0.000 0.853 43 S HN 0.828 nan 8.310 nan 0.000 0.505 44 K N 1.161 121.649 120.400 0.147 0.000 2.148 44 K HA 0.017 4.404 4.320 0.111 0.000 0.204 44 K C 0.285 177.014 176.600 0.215 0.000 1.050 44 K CA 0.953 57.331 56.287 0.152 0.000 0.942 44 K CB -0.032 32.517 32.500 0.082 0.000 0.724 44 K HN 0.611 nan 8.250 nan 0.000 0.446 45 S N -0.109 115.653 115.700 0.103 0.000 2.599 45 S HA 0.272 4.809 4.470 0.111 0.000 0.294 45 S C -0.516 173.828 174.600 -0.427 0.000 1.094 45 S CA -1.070 57.100 58.200 -0.050 0.000 0.931 45 S CB 2.007 65.178 63.200 -0.049 0.000 1.093 45 S HN 0.254 nan 8.310 nan 0.000 0.488 46 S N 1.419 116.717 115.700 -0.670 0.000 2.669 46 S HA 0.470 5.006 4.470 0.111 0.000 0.270 46 S C 0.082 174.477 174.600 -0.342 0.000 1.225 46 S CA -0.775 56.949 58.200 -0.794 0.000 0.991 46 S CB 0.092 62.848 63.200 -0.739 0.000 0.987 46 S HN 0.787 nan 8.310 nan 0.000 0.552 47 N N 0.479 119.025 118.700 -0.256 0.000 2.374 47 N HA 0.424 5.230 4.740 0.111 0.000 0.284 47 N C 1.184 176.632 175.510 -0.103 0.000 1.280 47 N CA -0.217 52.751 53.050 -0.138 0.000 0.963 47 N CB -0.501 37.927 38.487 -0.098 0.000 1.141 47 N HN 0.717 nan 8.380 nan 0.000 0.565 48 A N -1.034 121.746 122.820 -0.067 0.000 2.024 48 A HA -0.147 4.239 4.320 0.111 0.000 0.220 48 A C 0.924 178.482 177.584 -0.042 0.000 1.164 48 A CA 1.601 53.609 52.037 -0.048 0.000 0.643 48 A CB -0.654 18.326 19.000 -0.034 0.000 0.806 48 A HN 0.702 nan 8.150 nan 0.000 0.451 49 D N -1.386 118.987 120.400 -0.044 0.000 2.328 49 D HA 0.293 4.999 4.640 0.111 0.000 0.221 49 D C 1.268 177.548 176.300 -0.033 0.000 1.072 49 D CA 0.929 54.911 54.000 -0.031 0.000 0.850 49 D CB 0.053 40.840 40.800 -0.023 0.000 0.922 49 D HN 0.575 nan 8.370 nan 0.000 0.516 50 G N 1.074 109.836 108.800 -0.062 0.000 2.143 50 G HA2 -0.255 3.771 3.960 0.111 0.000 0.249 50 G HA3 -0.255 3.771 3.960 0.111 0.000 0.249 50 G C 0.305 175.164 174.900 -0.069 0.000 0.981 50 G CA -0.060 45.002 45.100 -0.064 0.000 0.665 50 G HN 0.123 nan 8.290 nan 0.000 0.528 51 K N -0.217 120.129 120.400 -0.091 0.000 2.110 51 K HA 0.595 4.982 4.320 0.111 0.000 0.263 51 K C -0.362 176.143 176.600 -0.159 0.000 0.975 51 K CA -0.753 55.514 56.287 -0.032 0.000 0.895 51 K CB 1.087 33.586 32.500 -0.002 0.000 1.060 51 K HN 0.183 nan 8.250 nan 0.000 0.448 52 Y N 0.628 120.929 120.300 0.001 0.000 2.352 52 Y HA 0.137 4.753 4.550 0.111 0.000 0.326 52 Y C 0.584 176.484 175.900 0.000 0.000 1.166 52 Y CA -0.174 57.926 58.100 0.001 0.000 1.182 52 Y CB 1.040 39.502 38.460 0.002 0.000 1.216 52 Y HN 0.430 nan 8.280 nan 0.000 0.474 53 D N 2.917 123.386 120.400 0.116 0.000 2.210 53 D HA 0.459 5.166 4.640 0.111 0.000 0.249 53 D C -0.771 175.582 176.300 0.087 0.000 1.062 53 D CA -0.104 53.940 54.000 0.072 0.000 0.891 53 D CB 1.378 42.199 40.800 0.034 0.000 1.186 53 D HN 0.364 nan 8.370 nan 0.000 0.432 54 L N 2.173 123.428 121.223 0.054 0.000 2.408 54 L HA 0.549 4.955 4.340 0.111 0.000 0.268 54 L C -0.622 176.259 176.870 0.018 0.000 0.986 54 L CA -0.777 54.086 54.840 0.039 0.000 0.820 54 L CB 2.062 44.142 42.059 0.035 0.000 1.303 54 L HN 0.121 nan 8.230 nan 0.000 0.411 55 I N 1.936 122.512 120.570 0.009 0.000 2.722 55 I HA 0.789 5.026 4.170 0.111 0.000 0.295 55 I C -0.520 175.593 176.117 -0.006 0.000 1.161 55 I CA -0.452 60.843 61.300 -0.008 0.000 1.032 55 I CB 2.060 40.042 38.000 -0.030 0.000 1.244 55 I HN 0.720 nan 8.210 nan 0.000 0.421 56 A N 3.267 126.082 122.820 -0.009 0.000 2.594 56 A HA 0.830 5.216 4.320 0.111 0.000 0.295 56 A C -0.889 176.690 177.584 -0.008 0.000 1.071 56 A CA -0.486 51.548 52.037 -0.005 0.000 0.685 56 A CB 1.910 20.911 19.000 0.002 0.000 1.285 56 A HN 0.585 nan 8.150 nan 0.000 0.405 57 T N 1.248 115.799 114.554 -0.005 0.000 2.779 57 T HA 0.586 5.002 4.350 0.111 0.000 0.280 57 T C -0.860 173.841 174.700 0.001 0.000 0.987 57 T CA -0.267 61.831 62.100 -0.003 0.000 0.966 57 T CB 1.076 69.942 68.868 -0.002 0.000 0.933 57 T HN 0.677 nan 8.240 nan 0.000 0.442 58 V N 3.811 123.726 119.914 0.002 0.000 2.482 58 V HA 0.306 4.493 4.120 0.111 0.000 0.295 58 V C -0.443 175.653 176.094 0.003 0.000 1.026 58 V CA -1.019 61.282 62.300 0.003 0.000 0.856 58 V CB 1.499 33.325 31.823 0.004 0.000 1.001 58 V HN 1.005 nan 8.190 nan 0.000 0.424 59 D N 4.503 124.904 120.400 0.002 0.000 2.697 59 D HA -0.264 4.442 4.640 0.111 0.000 0.238 59 D C 1.133 177.436 176.300 0.004 0.000 1.152 59 D CA 1.186 55.187 54.000 0.002 0.000 0.666 59 D CB -0.801 39.999 40.800 0.001 0.000 1.037 59 D HN 1.551 nan 8.370 nan 0.000 0.423 60 A N -1.949 120.874 122.820 0.005 0.000 2.945 60 A HA -0.240 4.147 4.320 0.111 0.000 0.263 60 A C 0.320 177.906 177.584 0.005 0.000 1.293 60 A CA 1.355 53.395 52.037 0.006 0.000 0.944 60 A CB -1.490 17.514 19.000 0.007 0.000 1.093 60 A HN 0.597 nan 8.150 nan 0.000 0.786 61 L N 0.040 121.265 121.223 0.004 0.000 2.333 61 L HA 0.688 5.095 4.340 0.111 0.000 0.280 61 L C 0.099 176.969 176.870 -0.001 0.000 1.004 61 L CA -0.335 54.507 54.840 0.003 0.000 0.820 61 L CB 1.514 43.577 42.059 0.007 0.000 1.247 61 L HN 0.333 nan 8.230 nan 0.000 0.416 62 E N 4.746 124.941 120.200 -0.008 0.000 2.259 62 E HA 0.415 4.832 4.350 0.111 0.000 0.281 62 E C -1.396 175.198 176.600 -0.010 0.000 1.037 62 E CA -0.328 56.061 56.400 -0.017 0.000 0.854 62 E CB 0.638 30.317 29.700 -0.035 0.000 1.051 62 E HN 0.636 nan 8.360 nan 0.000 0.409 63 L N 3.362 124.581 121.223 -0.007 0.000 2.334 63 L HA 0.546 4.952 4.340 0.111 0.000 0.273 63 L C -0.190 176.678 176.870 -0.003 0.000 1.013 63 L CA -0.817 54.024 54.840 0.002 0.000 0.816 63 L CB 1.828 43.893 42.059 0.011 0.000 1.278 63 L HN 0.587 nan 8.230 nan 0.000 0.431 64 S N 0.288 115.989 115.700 0.001 0.000 2.588 64 S HA 0.990 5.526 4.470 0.111 0.000 0.275 64 S C -0.564 174.041 174.600 0.009 0.000 1.130 64 S CA -0.372 57.829 58.200 0.001 0.000 0.855 64 S CB 2.511 65.707 63.200 -0.007 0.000 1.116 64 S HN 0.981 nan 8.310 nan 0.000 0.472 65 G N 0.174 108.982 108.800 0.013 0.000 2.548 65 G HA2 0.719 4.745 3.960 0.111 0.000 0.301 65 G HA3 0.719 4.745 3.960 0.111 0.000 0.301 65 G C -0.974 173.942 174.900 0.026 0.000 1.349 65 G CA -0.049 45.061 45.100 0.018 0.000 0.792 65 G HN 1.490 nan 8.290 nan 0.000 0.481 66 T N -2.645 111.927 114.554 0.030 0.000 2.906 66 T HA 0.815 5.231 4.350 0.111 0.000 0.295 66 T C -0.580 174.154 174.700 0.056 0.000 1.075 66 T CA -0.457 61.670 62.100 0.046 0.000 1.005 66 T CB 1.901 70.787 68.868 0.031 0.000 1.136 66 T HN 1.524 nan 8.240 nan 0.000 0.498 67 S N -0.139 115.615 115.700 0.091 0.000 2.556 67 S HA 0.431 4.967 4.470 0.111 0.000 0.271 67 S C -0.407 174.275 174.600 0.137 0.000 1.135 67 S CA -0.473 57.781 58.200 0.090 0.000 0.858 67 S CB 1.630 64.872 63.200 0.069 0.000 1.114 67 S HN 0.926 nan 8.310 nan 0.000 0.468 68 D N 1.867 122.326 120.400 0.097 0.000 2.349 68 D HA 0.129 4.836 4.640 0.111 0.000 0.224 68 D C 0.076 176.436 176.300 0.101 0.000 1.029 68 D CA 0.342 54.411 54.000 0.116 0.000 0.879 68 D CB 0.149 40.990 40.800 0.068 0.000 0.906 68 D HN 0.135 nan 8.370 nan 0.000 0.528 69 K N 0.642 121.065 120.400 0.038 0.000 2.118 69 K HA 0.226 4.612 4.320 0.111 0.000 0.254 69 K C 0.600 177.005 176.600 -0.324 0.000 0.961 69 K CA -0.518 55.720 56.287 -0.081 0.000 0.876 69 K CB 1.324 33.783 32.500 -0.068 0.000 1.077 69 K HN 0.063 nan 8.250 nan 0.000 0.440 70 N N -0.030 118.354 118.700 -0.527 0.000 2.236 70 N HA -0.090 4.717 4.740 0.111 0.000 0.196 70 N C 0.307 175.492 175.510 -0.543 0.000 1.114 70 N CA 0.093 52.507 53.050 -1.060 0.000 0.859 70 N CB 0.027 38.001 38.487 -0.855 0.000 0.982 70 N HN 0.491 nan 8.380 nan 0.000 0.493 71 N N -0.767 117.758 118.700 -0.293 0.000 2.184 71 N HA 0.207 5.014 4.740 0.111 0.000 0.206 71 N C 1.001 176.449 175.510 -0.102 0.000 1.151 71 N CA 0.486 53.439 53.050 -0.161 0.000 0.878 71 N CB 0.330 38.750 38.487 -0.112 0.000 1.014 71 N HN 0.262 nan 8.380 nan 0.000 0.512 72 G N 0.128 108.870 108.800 -0.097 0.000 2.231 72 G HA2 -0.243 3.783 3.960 0.111 0.000 0.206 72 G HA3 -0.243 3.783 3.960 0.111 0.000 0.206 72 G C -0.039 174.842 174.900 -0.031 0.000 0.996 72 G CA 0.152 45.225 45.100 -0.045 0.000 0.645 72 G HN 0.764 nan 8.290 nan 0.000 0.498 73 S N 0.116 115.792 115.700 -0.041 0.000 2.601 73 S HA 0.866 5.402 4.470 0.111 0.000 0.271 73 S C 0.687 175.281 174.600 -0.010 0.000 1.305 73 S CA 0.836 59.023 58.200 -0.022 0.000 1.022 73 S CB 2.226 65.411 63.200 -0.025 0.000 0.940 73 S HN 2.346 nan 8.310 nan 0.000 0.525 74 G N 0.115 108.917 108.800 0.003 0.000 2.320 74 G HA2 0.292 4.318 3.960 0.111 0.000 0.274 74 G HA3 0.292 4.318 3.960 0.111 0.000 0.274 74 G C -1.631 173.280 174.900 0.018 0.000 1.324 74 G CA -0.329 44.779 45.100 0.013 0.000 0.957 74 G HN 1.331 nan 8.290 nan 0.000 0.481 75 V N 0.404 120.332 119.914 0.023 0.000 2.540 75 V HA 0.769 4.955 4.120 0.111 0.000 0.302 75 V C -0.457 175.652 176.094 0.026 0.000 1.035 75 V CA -0.548 61.768 62.300 0.027 0.000 0.873 75 V CB 1.239 33.078 31.823 0.027 0.000 0.992 75 V HN 0.709 nan 8.190 nan 0.000 0.428 76 L N 4.477 125.717 121.223 0.028 0.000 2.354 76 L HA 0.700 5.106 4.340 0.111 0.000 0.269 76 L C -0.182 176.707 176.870 0.032 0.000 1.005 76 L CA -0.209 54.645 54.840 0.025 0.000 0.819 76 L CB 2.094 44.165 42.059 0.020 0.000 1.311 76 L HN 0.627 nan 8.230 nan 0.000 0.423 77 E N 0.048 120.263 120.200 0.025 0.000 2.369 77 E HA 0.844 5.260 4.350 0.111 0.000 0.270 77 E C -0.799 175.815 176.600 0.024 0.000 0.909 77 E CA -0.949 55.470 56.400 0.032 0.000 0.775 77 E CB 2.645 32.358 29.700 0.022 0.000 1.270 77 E HN 0.729 nan 8.360 nan 0.000 0.445 78 G N -0.110 108.709 108.800 0.031 0.000 2.684 78 G HA2 0.552 4.579 3.960 0.111 0.000 0.290 78 G HA3 0.552 4.579 3.960 0.111 0.000 0.290 78 G C -1.573 173.345 174.900 0.029 0.000 1.425 78 G CA -0.472 44.641 45.100 0.022 0.000 0.822 78 G HN 0.285 nan 8.290 nan 0.000 0.482 79 V N 0.789 120.716 119.914 0.021 0.000 2.588 79 V HA 0.438 4.624 4.120 0.111 0.000 0.304 79 V C 0.038 176.145 176.094 0.021 0.000 1.042 79 V CA -0.950 61.364 62.300 0.024 0.000 0.877 79 V CB 1.679 33.512 31.823 0.017 0.000 0.996 79 V HN 0.722 nan 8.190 nan 0.000 0.425 80 K N 2.188 122.603 120.400 0.024 0.000 2.138 80 K HA 0.529 4.915 4.320 0.111 0.000 0.251 80 K C 1.407 178.016 176.600 0.015 0.000 1.015 80 K CA 0.131 56.429 56.287 0.018 0.000 0.917 80 K CB 0.939 33.451 32.500 0.020 0.000 1.021 80 K HN 0.748 nan 8.250 nan 0.000 0.485 81 A N 1.654 124.482 122.820 0.012 0.000 1.948 81 A HA -0.207 4.179 4.320 0.111 0.000 0.220 81 A C 1.510 179.100 177.584 0.011 0.000 1.177 81 A CA 2.277 54.320 52.037 0.010 0.000 0.636 81 A CB -0.595 18.410 19.000 0.009 0.000 0.815 81 A HN 0.913 nan 8.150 nan 0.000 0.449 82 D N -1.863 118.544 120.400 0.013 0.000 2.352 82 D HA 0.292 4.999 4.640 0.111 0.000 0.232 82 D C 0.860 177.170 176.300 0.017 0.000 1.055 82 D CA 1.106 55.114 54.000 0.013 0.000 0.891 82 D CB -0.159 40.649 40.800 0.012 0.000 0.897 82 D HN 1.118 nan 8.370 nan 0.000 0.529 83 A N -1.033 121.798 122.820 0.018 0.000 3.614 83 A HA -0.188 4.199 4.320 0.111 0.000 0.246 83 A C 1.006 178.609 177.584 0.032 0.000 1.044 83 A CA 0.673 52.722 52.037 0.021 0.000 1.548 83 A CB -2.324 16.686 19.000 0.017 0.000 0.974 83 A HN 0.308 nan 8.150 nan 0.000 0.844 84 S N 1.822 117.545 115.700 0.038 0.000 2.558 84 S HA 0.389 4.925 4.470 0.111 0.000 0.288 84 S C 0.310 174.954 174.600 0.073 0.000 1.318 84 S CA 0.058 58.293 58.200 0.059 0.000 1.056 84 S CB 0.464 63.693 63.200 0.049 0.000 0.853 84 S HN 0.434 nan 8.310 nan 0.000 0.505 85 K N 2.078 122.550 120.400 0.120 0.000 2.156 85 K HA 0.494 4.880 4.320 0.111 0.000 0.271 85 K C -0.773 175.945 176.600 0.197 0.000 0.995 85 K CA -0.557 55.813 56.287 0.138 0.000 0.890 85 K CB 1.322 33.895 32.500 0.121 0.000 1.073 85 K HN 0.320 nan 8.250 nan 0.000 0.454 86 V N 2.559 122.556 119.914 0.139 0.000 2.495 86 V HA 0.395 4.581 4.120 0.111 0.000 0.298 86 V C -0.134 176.041 176.094 0.135 0.000 1.031 86 V CA -0.854 61.517 62.300 0.118 0.000 0.871 86 V CB 1.679 33.536 31.823 0.057 0.000 0.988 86 V HN 0.618 nan 8.190 nan 0.000 0.432 87 K N 3.943 124.439 120.400 0.161 0.000 2.471 87 K HA 0.666 5.052 4.320 0.111 0.000 0.252 87 K C -1.795 174.860 176.600 0.092 0.000 0.938 87 K CA -0.760 55.621 56.287 0.156 0.000 0.796 87 K CB 1.912 34.591 32.500 0.298 0.000 1.161 87 K HN 0.541 nan 8.250 nan 0.000 0.425 88 L N 3.438 124.698 121.223 0.062 0.000 2.305 88 L HA 0.490 4.896 4.340 0.111 0.000 0.284 88 L C -1.223 175.670 176.870 0.039 0.000 1.013 88 L CA 0.259 55.122 54.840 0.039 0.000 0.819 88 L CB 1.821 43.896 42.059 0.025 0.000 1.227 88 L HN 0.566 nan 8.230 nan 0.000 0.417 89 T N 6.687 121.262 114.554 0.035 0.000 2.770 89 T HA 0.599 5.015 4.350 0.111 0.000 0.283 89 T C -0.162 174.549 174.700 0.018 0.000 0.988 89 T CA -0.062 62.057 62.100 0.030 0.000 0.957 89 T CB 0.693 69.584 68.868 0.038 0.000 0.930 89 T HN 0.430 nan 8.240 nan 0.000 0.443 90 I N 3.288 123.866 120.570 0.013 0.000 2.355 90 I HA 0.289 4.526 4.170 0.111 0.000 0.288 90 I C 0.932 177.051 176.117 0.003 0.000 0.999 90 I CA -0.759 60.544 61.300 0.006 0.000 1.163 90 I CB 1.565 39.567 38.000 0.002 0.000 1.316 90 I HN 0.661 nan 8.210 nan 0.000 0.454 91 S N 2.878 118.579 115.700 0.002 0.000 2.576 91 S HA 0.052 4.588 4.470 0.111 0.000 0.272 91 S C 0.715 175.312 174.600 -0.006 0.000 1.352 91 S CA -0.452 57.748 58.200 0.000 0.000 1.021 91 S CB 0.973 64.173 63.200 0.000 0.000 0.887 91 S HN 0.578 nan 8.310 nan 0.000 0.542 92 D N 1.312 121.709 120.400 -0.006 0.000 2.158 92 D HA -0.122 4.585 4.640 0.111 0.000 0.197 92 D C 1.338 177.628 176.300 -0.017 0.000 0.995 92 D CA 1.898 55.891 54.000 -0.013 0.000 0.846 92 D CB -0.360 40.434 40.800 -0.010 0.000 0.941 92 D HN 0.898 nan 8.370 nan 0.000 0.456 93 D N -0.225 120.168 120.400 -0.012 0.000 2.339 93 D HA -0.045 4.662 4.640 0.111 0.000 0.217 93 D C 1.120 177.412 176.300 -0.012 0.000 1.050 93 D CA -0.036 53.956 54.000 -0.013 0.000 0.856 93 D CB -0.322 40.473 40.800 -0.008 0.000 0.922 93 D HN 0.261 nan 8.370 nan 0.000 0.518 94 L N -1.399 119.817 121.223 -0.012 0.000 4.759 94 L HA -0.189 4.218 4.340 0.111 0.000 0.419 94 L C 1.574 178.440 176.870 -0.006 0.000 1.093 94 L CA 0.515 55.349 54.840 -0.011 0.000 1.037 94 L CB -1.854 40.197 42.059 -0.014 0.000 2.095 94 L HN 0.338 nan 8.230 nan 0.000 0.739 95 G N -0.639 108.159 108.800 -0.005 0.000 2.880 95 G HA2 0.092 4.119 3.960 0.111 0.000 0.209 95 G HA3 0.092 4.119 3.960 0.111 0.000 0.209 95 G C 0.440 175.340 174.900 -0.000 0.000 1.157 95 G CA 0.768 45.866 45.100 -0.002 0.000 0.779 95 G HN 0.403 nan 8.290 nan 0.000 0.539 96 Q N 0.164 119.964 119.800 -0.000 0.000 2.309 96 Q HA 0.481 4.887 4.340 0.111 0.000 0.273 96 Q C -1.307 174.694 176.000 0.002 0.000 1.040 96 Q CA -0.654 55.150 55.803 0.002 0.000 0.834 96 Q CB 2.070 30.810 28.738 0.003 0.000 1.345 96 Q HN 0.152 nan 8.270 nan 0.000 0.414 97 T N -0.483 114.073 114.554 0.002 0.000 2.887 97 T HA 0.726 5.142 4.350 0.111 0.000 0.288 97 T C -0.587 174.114 174.700 0.003 0.000 1.021 97 T CA -0.573 61.529 62.100 0.003 0.000 1.000 97 T CB 1.887 70.756 68.868 0.002 0.000 1.034 97 T HN 0.397 nan 8.240 nan 0.000 0.467 98 T N 4.013 118.571 114.554 0.005 0.000 2.840 98 T HA 0.519 4.935 4.350 0.111 0.000 0.287 98 T C -1.160 173.540 174.700 0.000 0.000 0.991 98 T CA -0.789 61.312 62.100 0.001 0.000 0.964 98 T CB 1.205 70.077 68.868 0.007 0.000 0.954 98 T HN 0.648 nan 8.240 nan 0.000 0.438 99 L N 3.873 125.087 121.223 -0.015 0.000 2.316 99 L HA 0.578 4.985 4.340 0.111 0.000 0.280 99 L C -0.459 176.374 176.870 -0.061 0.000 1.006 99 L CA -0.383 54.446 54.840 -0.019 0.000 0.836 99 L CB 0.967 43.016 42.059 -0.016 0.000 1.221 99 L HN 0.724 nan 8.230 nan 0.000 0.418 100 E N 3.522 123.674 120.200 -0.079 0.000 2.195 100 E HA 0.562 4.978 4.350 0.111 0.000 0.271 100 E C -1.121 175.334 176.600 -0.243 0.000 0.923 100 E CA -0.760 55.491 56.400 -0.248 0.000 0.790 100 E CB 2.988 32.454 29.700 -0.389 0.000 1.155 100 E HN 0.371 nan 8.360 nan 0.000 0.402 101 V N 3.767 123.485 119.914 -0.326 0.000 2.448 101 V HA 0.430 4.616 4.120 0.111 0.000 0.295 101 V C -0.801 175.090 176.094 -0.338 0.000 1.025 101 V CA -0.649 61.534 62.300 -0.196 0.000 0.859 101 V CB 0.466 32.233 31.823 -0.093 0.000 0.988 101 V HN 0.529 nan 8.190 nan 0.000 0.431 102 F N 2.067 122.017 119.950 0.000 0.000 2.523 102 F HA 0.567 5.161 4.527 0.112 0.000 0.329 102 F C 0.815 176.615 175.800 0.000 0.000 1.061 102 F CA -0.991 57.009 58.000 0.000 0.000 0.967 102 F CB 1.348 40.348 39.000 0.000 0.000 1.218 102 F HN 0.303 nan 8.300 nan 0.000 0.480 103 K N -0.056 120.470 120.400 0.210 0.000 2.188 103 K HA 0.060 4.447 4.320 0.111 0.000 0.246 103 K C 1.170 177.834 176.600 0.106 0.000 1.026 103 K CA 0.551 56.909 56.287 0.118 0.000 0.871 103 K CB 0.325 32.876 32.500 0.086 0.000 1.042 103 K HN 0.765 nan 8.250 nan 0.000 0.509 104 S N 0.294 116.030 115.700 0.060 0.000 2.507 104 S HA -0.133 4.404 4.470 0.111 0.000 0.235 104 S C 1.265 175.876 174.600 0.019 0.000 0.988 104 S CA 1.453 59.677 58.200 0.039 0.000 0.944 104 S CB -0.379 62.836 63.200 0.025 0.000 0.762 104 S HN 0.714 nan 8.310 nan 0.000 0.526 105 D N 1.221 121.632 120.400 0.019 0.000 2.310 105 D HA 0.073 4.780 4.640 0.111 0.000 0.212 105 D C 1.616 177.883 176.300 -0.056 0.000 0.965 105 D CA 0.968 54.962 54.000 -0.010 0.000 0.879 105 D CB -1.204 39.596 40.800 0.000 0.000 0.921 105 D HN 0.678 nan 8.370 nan 0.000 0.510 106 G N -0.415 108.346 108.800 -0.065 0.000 2.179 106 G HA2 -0.326 3.701 3.960 0.111 0.000 0.260 106 G HA3 -0.326 3.701 3.960 0.111 0.000 0.260 106 G C 0.964 175.515 174.900 -0.582 0.000 0.977 106 G CA 1.088 46.040 45.100 -0.248 0.000 0.641 106 G HN 0.881 nan 8.290 nan 0.000 0.533 107 S N -2.306 113.235 115.700 -0.266 0.000 2.648 107 S HA 0.320 4.856 4.470 0.111 0.000 0.270 107 S C 0.507 175.226 174.600 0.199 0.000 1.080 107 S CA 1.022 59.104 58.200 -0.197 0.000 1.159 107 S CB 0.638 63.768 63.200 -0.117 0.000 1.091 107 S HN 0.544 nan 8.310 nan 0.000 0.605 108 T N 3.899 118.596 114.554 0.239 0.000 2.723 108 T HA 0.449 4.865 4.350 0.111 0.000 0.297 108 T C -0.106 174.761 174.700 0.278 0.000 0.925 108 T CA -0.284 61.947 62.100 0.220 0.000 1.030 108 T CB 0.421 69.358 68.868 0.115 0.000 0.905 108 T HN 0.298 nan 8.240 nan 0.000 0.502 109 L N 3.944 125.270 121.223 0.172 0.000 2.490 109 L HA 0.079 4.485 4.340 0.111 0.000 0.274 109 L C 1.292 178.115 176.870 -0.078 0.000 1.201 109 L CA -0.101 54.682 54.840 -0.095 0.000 0.869 109 L CB 0.691 42.661 42.059 -0.149 0.000 1.123 109 L HN 0.521 nan 8.230 nan 0.000 0.484 110 V N 0.960 120.790 119.914 -0.141 0.000 2.788 110 V HA 0.088 4.274 4.120 0.111 0.000 0.241 110 V C 0.557 176.589 176.094 -0.103 0.000 1.083 110 V CA 0.985 63.234 62.300 -0.085 0.000 1.103 110 V CB 0.768 32.557 31.823 -0.056 0.000 0.800 110 V HN 0.894 nan 8.190 nan 0.000 0.476 111 S N -0.383 115.221 115.700 -0.160 0.000 2.570 111 S HA 0.677 5.213 4.470 0.111 0.000 0.270 111 S C -1.120 173.376 174.600 -0.173 0.000 1.149 111 S CA -0.780 57.342 58.200 -0.130 0.000 0.837 111 S CB 2.885 66.032 63.200 -0.089 0.000 1.124 111 S HN 0.262 nan 8.310 nan 0.000 0.465 112 K N 0.581 120.909 120.400 -0.120 0.000 2.535 112 K HA 0.489 4.876 4.320 0.111 0.000 0.251 112 K C -1.941 174.620 176.600 -0.065 0.000 0.942 112 K CA -0.489 55.731 56.287 -0.111 0.000 0.798 112 K CB 1.848 34.285 32.500 -0.105 0.000 1.267 112 K HN 0.765 nan 8.250 nan 0.000 0.434 113 K N 3.811 124.180 120.400 -0.052 0.000 2.463 113 K HA 0.378 4.764 4.320 0.111 0.000 0.255 113 K C -1.539 175.048 176.600 -0.021 0.000 0.942 113 K CA -0.738 55.531 56.287 -0.031 0.000 0.814 113 K CB 1.819 34.303 32.500 -0.026 0.000 1.122 113 K HN 0.324 nan 8.250 nan 0.000 0.425 114 V N 3.347 123.253 119.914 -0.013 0.000 2.417 114 V HA 0.392 4.578 4.120 0.111 0.000 0.291 114 V C -0.516 175.577 176.094 -0.002 0.000 1.024 114 V CA -0.613 61.682 62.300 -0.007 0.000 0.861 114 V CB 1.739 33.559 31.823 -0.005 0.000 0.985 114 V HN 0.819 nan 8.190 nan 0.000 0.436 115 T N 3.362 117.916 114.554 -0.000 0.000 2.812 115 T HA 0.555 4.971 4.350 0.111 0.000 0.282 115 T C -0.325 174.376 174.700 0.003 0.000 0.990 115 T CA -0.485 61.616 62.100 0.002 0.000 0.960 115 T CB 1.438 70.306 68.868 0.000 0.000 0.948 115 T HN 0.612 nan 8.240 nan 0.000 0.438 116 S N 2.840 118.543 115.700 0.005 0.000 2.532 116 S HA 0.632 5.168 4.470 0.111 0.000 0.299 116 S C -0.715 173.888 174.600 0.005 0.000 1.105 116 S CA -0.985 57.218 58.200 0.005 0.000 1.018 116 S CB 1.830 65.034 63.200 0.006 0.000 1.021 116 S HN 0.670 nan 8.310 nan 0.000 0.483 117 K N 2.175 122.577 120.400 0.003 0.000 2.427 117 K HA 0.563 4.949 4.320 0.111 0.000 0.252 117 K C -1.695 174.906 176.600 0.003 0.000 0.931 117 K CA -0.505 55.784 56.287 0.003 0.000 0.793 117 K CB 1.224 33.725 32.500 0.001 0.000 1.211 117 K HN 0.783 nan 8.250 nan 0.000 0.426 118 D N 2.029 122.431 120.400 0.004 0.000 2.867 118 D HA 0.221 4.927 4.640 0.111 0.000 0.308 118 D C 0.140 176.442 176.300 0.003 0.000 1.202 118 D CA -0.578 53.424 54.000 0.003 0.000 1.035 118 D CB 0.376 41.178 40.800 0.004 0.000 1.427 118 D HN 0.319 nan 8.370 nan 0.000 0.570 119 K N -0.382 120.020 120.400 0.004 0.000 2.147 119 K HA -0.006 4.380 4.320 0.111 0.000 0.205 119 K C 1.826 178.429 176.600 0.005 0.000 1.049 119 K CA 1.916 58.205 56.287 0.003 0.000 0.936 119 K CB -0.425 32.077 32.500 0.004 0.000 0.722 119 K HN 0.432 nan 8.250 nan 0.000 0.446 120 S N -1.013 114.691 115.700 0.007 0.000 2.456 120 S HA 0.103 4.639 4.470 0.111 0.000 0.224 120 S C 0.759 175.364 174.600 0.008 0.000 1.035 120 S CA 0.141 58.346 58.200 0.009 0.000 0.940 120 S CB -0.053 63.154 63.200 0.012 0.000 0.799 120 S HN 0.234 nan 8.310 nan 0.000 0.508 121 S N -0.626 115.079 115.700 0.008 0.000 2.587 121 S HA 0.585 5.121 4.470 0.111 0.000 0.269 121 S C -1.241 173.363 174.600 0.006 0.000 1.154 121 S CA -0.771 57.433 58.200 0.007 0.000 0.824 121 S CB 1.302 64.510 63.200 0.012 0.000 1.118 121 S HN 0.108 nan 8.310 nan 0.000 0.462 122 T N 1.565 116.122 114.554 0.005 0.000 2.823 122 T HA 0.617 5.033 4.350 0.111 0.000 0.279 122 T C -1.037 173.669 174.700 0.009 0.000 0.998 122 T CA -0.503 61.600 62.100 0.005 0.000 0.994 122 T CB 1.384 70.253 68.868 0.001 0.000 0.960 122 T HN 0.693 nan 8.240 nan 0.000 0.448 123 E N 2.367 122.575 120.200 0.013 0.000 2.187 123 E HA 0.336 4.752 4.350 0.111 0.000 0.268 123 E C -1.107 175.504 176.600 0.017 0.000 0.896 123 E CA -0.540 55.873 56.400 0.022 0.000 0.766 123 E CB 1.394 31.111 29.700 0.028 0.000 1.142 123 E HN 0.630 nan 8.360 nan 0.000 0.408 124 E N 4.403 124.615 120.200 0.019 0.000 2.176 124 E HA 0.320 4.736 4.350 0.111 0.000 0.267 124 E C -1.327 175.286 176.600 0.021 0.000 0.893 124 E CA -0.638 55.770 56.400 0.014 0.000 0.761 124 E CB 1.221 30.925 29.700 0.007 0.000 1.133 124 E HN 0.337 nan 8.360 nan 0.000 0.409 125 K N 4.245 124.653 120.400 0.013 0.000 2.324 125 K HA 0.507 4.893 4.320 0.111 0.000 0.253 125 K C -0.701 175.900 176.600 0.001 0.000 0.932 125 K CA -0.655 55.640 56.287 0.013 0.000 0.799 125 K CB 1.844 34.349 32.500 0.008 0.000 1.154 125 K HN 0.469 nan 8.250 nan 0.000 0.425 126 I N 4.311 124.881 120.570 0.001 0.000 2.378 126 I HA 0.403 4.639 4.170 0.111 0.000 0.291 126 I C -0.518 175.590 176.117 -0.015 0.000 0.992 126 I CA -0.765 60.529 61.300 -0.011 0.000 1.154 126 I CB 1.232 39.227 38.000 -0.008 0.000 1.315 126 I HN 0.394 nan 8.210 nan 0.000 0.448 127 I N 6.950 127.505 120.570 -0.026 0.000 2.436 127 I HA 0.447 4.683 4.170 0.111 0.000 0.289 127 I C -0.768 175.327 176.117 -0.037 0.000 1.010 127 I CA -0.605 60.678 61.300 -0.028 0.000 1.098 127 I CB 1.950 39.931 38.000 -0.030 0.000 1.266 127 I HN 0.294 nan 8.210 nan 0.000 0.434 128 I N 5.195 125.747 120.570 -0.030 0.000 2.466 128 I HA 0.272 4.508 4.170 0.111 0.000 0.289 128 I C -0.271 175.832 176.117 -0.024 0.000 1.026 128 I CA -0.447 60.834 61.300 -0.031 0.000 1.078 128 I CB 1.611 39.597 38.000 -0.024 0.000 1.249 128 I HN 0.624 nan 8.210 nan 0.000 0.429 129 D N 4.810 125.195 120.400 -0.024 0.000 2.751 129 D HA -0.191 4.515 4.640 0.111 0.000 0.233 129 D C 1.245 177.538 176.300 -0.013 0.000 1.149 129 D CA 1.561 55.552 54.000 -0.015 0.000 0.682 129 D CB -1.110 39.683 40.800 -0.011 0.000 1.068 129 D HN 1.164 nan 8.370 nan 0.000 0.429 130 G N -0.969 107.821 108.800 -0.016 0.000 2.168 130 G HA2 -0.332 3.694 3.960 0.111 0.000 0.263 130 G HA3 -0.332 3.694 3.960 0.111 0.000 0.263 130 G C 0.321 175.213 174.900 -0.014 0.000 0.977 130 G CA 0.447 45.540 45.100 -0.013 0.000 0.659 130 G HN 0.555 nan 8.290 nan 0.000 0.533 131 I N 0.764 121.325 120.570 -0.016 0.000 2.404 131 I HA 0.440 4.676 4.170 0.111 0.000 0.293 131 I C 0.603 176.710 176.117 -0.017 0.000 0.992 131 I CA -1.191 60.100 61.300 -0.016 0.000 1.149 131 I CB 1.750 39.742 38.000 -0.014 0.000 1.315 131 I HN -0.053 nan 8.210 nan 0.000 0.446 132 I N 6.794 127.354 120.570 -0.018 0.000 2.436 132 I HA 0.072 4.308 4.170 0.111 0.000 0.289 132 I C 1.293 177.404 176.117 -0.010 0.000 1.083 132 I CA 0.286 61.577 61.300 -0.014 0.000 1.372 132 I CB 0.559 38.549 38.000 -0.018 0.000 1.408 132 I HN 0.637 nan 8.210 nan 0.000 0.516 133 I N 2.220 122.788 120.570 -0.003 0.000 3.854 133 I HA 0.378 4.614 4.170 0.111 0.000 0.312 133 I C 0.550 176.678 176.117 0.019 0.000 1.273 133 I CA 0.204 61.505 61.300 0.003 0.000 1.298 133 I CB 0.318 38.317 38.000 -0.001 0.000 1.071 133 I HN 0.564 nan 8.210 nan 0.000 0.428 134 E N 1.912 122.128 120.200 0.026 0.000 2.352 134 E HA 0.446 4.862 4.350 0.111 0.000 0.280 134 E C -1.507 175.132 176.600 0.064 0.000 0.930 134 E CA -0.845 55.585 56.400 0.050 0.000 0.765 134 E CB 2.173 31.892 29.700 0.031 0.000 1.219 134 E HN 0.194 nan 8.360 nan 0.000 0.434 135 K N 5.160 125.633 120.400 0.121 0.000 2.535 135 K HA 0.408 4.794 4.320 0.111 0.000 0.250 135 K C -1.565 175.124 176.600 0.148 0.000 0.948 135 K CA -0.700 55.672 56.287 0.143 0.000 0.796 135 K CB 1.036 33.644 32.500 0.180 0.000 1.216 135 K HN 0.392 nan 8.250 nan 0.000 0.432 136 I N 5.838 126.450 120.570 0.070 0.000 2.436 136 I HA 0.405 4.641 4.170 0.111 0.000 0.289 136 I C -0.298 175.828 176.117 0.016 0.000 1.010 136 I CA -0.807 60.498 61.300 0.009 0.000 1.098 136 I CB 1.510 39.503 38.000 -0.013 0.000 1.266 136 I HN 0.609 nan 8.210 nan 0.000 0.434 137 I N 5.090 125.656 120.570 -0.007 0.000 2.362 137 I HA 0.312 4.548 4.170 0.111 0.000 0.289 137 I C -0.027 176.076 176.117 -0.023 0.000 0.994 137 I CA -0.248 61.056 61.300 0.006 0.000 1.158 137 I CB 1.912 39.934 38.000 0.037 0.000 1.315 137 I HN 0.463 nan 8.210 nan 0.000 0.451 138 T N 6.260 120.805 114.554 -0.014 0.000 2.772 138 T HA 0.429 4.846 4.350 0.111 0.000 0.288 138 T C 0.158 174.851 174.700 -0.012 0.000 0.994 138 T CA -0.675 61.412 62.100 -0.021 0.000 0.951 138 T CB 0.700 69.557 68.868 -0.019 0.000 0.933 138 T HN 0.441 nan 8.240 nan 0.000 0.447 139 R N 1.419 121.910 120.500 -0.015 0.000 2.577 139 R HA 0.508 4.915 4.340 0.111 0.000 0.269 139 R C 1.650 177.945 176.300 -0.008 0.000 1.084 139 R CA -0.525 55.571 56.100 -0.007 0.000 1.163 139 R CB 0.341 30.637 30.300 -0.007 0.000 1.100 139 R HN 0.690 nan 8.270 nan 0.000 0.547 140 A N 1.425 124.243 122.820 -0.003 0.000 1.978 140 A HA -0.211 4.176 4.320 0.111 0.000 0.220 140 A C 1.374 178.954 177.584 -0.007 0.000 1.170 140 A CA 2.063 54.098 52.037 -0.004 0.000 0.636 140 A CB -0.541 18.459 19.000 0.000 0.000 0.810 140 A HN 0.864 nan 8.150 nan 0.000 0.448 141 D N -2.193 118.202 120.400 -0.009 0.000 2.349 141 D HA 0.257 4.963 4.640 0.111 0.000 0.224 141 D C 1.192 177.479 176.300 -0.021 0.000 1.029 141 D CA 1.045 55.037 54.000 -0.013 0.000 0.879 141 D CB -0.569 40.224 40.800 -0.012 0.000 0.906 141 D HN 0.799 nan 8.370 nan 0.000 0.528 142 G N 0.057 108.843 108.800 -0.022 0.000 2.225 142 G HA2 -0.294 3.733 3.960 0.111 0.000 0.254 142 G HA3 -0.294 3.733 3.960 0.111 0.000 0.254 142 G C 0.583 175.458 174.900 -0.041 0.000 0.988 142 G CA 0.571 45.654 45.100 -0.029 0.000 0.625 142 G HN 0.810 nan 8.290 nan 0.000 0.527 143 T N -1.165 113.361 114.554 -0.046 0.000 2.860 143 T HA 0.665 5.082 4.350 0.111 0.000 0.299 143 T C 0.251 174.916 174.700 -0.059 0.000 1.045 143 T CA 0.117 62.179 62.100 -0.063 0.000 1.071 143 T CB 1.678 70.505 68.868 -0.069 0.000 0.985 143 T HN 0.611 nan 8.240 nan 0.000 0.537 144 R N 0.485 120.938 120.500 -0.077 0.000 2.725 144 R HA 0.599 5.005 4.340 0.111 0.000 0.277 144 R C -1.110 175.114 176.300 -0.127 0.000 0.987 144 R CA -0.855 55.193 56.100 -0.087 0.000 0.901 144 R CB 1.966 32.214 30.300 -0.086 0.000 1.207 144 R HN 0.547 nan 8.270 nan 0.000 0.463 145 L N 2.070 123.194 121.223 -0.164 0.000 2.313 145 L HA 0.429 4.835 4.340 0.111 0.000 0.283 145 L C -0.465 176.131 176.870 -0.456 0.000 1.013 145 L CA -0.326 54.312 54.840 -0.336 0.000 0.816 145 L CB 1.688 43.554 42.059 -0.323 0.000 1.236 145 L HN 0.507 nan 8.230 nan 0.000 0.419 146 E N 3.661 123.549 120.200 -0.520 0.000 2.182 146 E HA 0.350 4.767 4.350 0.111 0.000 0.258 146 E C -1.699 174.659 176.600 -0.403 0.000 0.879 146 E CA -0.651 55.534 56.400 -0.358 0.000 0.754 146 E CB 1.712 31.305 29.700 -0.177 0.000 1.162 146 E HN 0.304 nan 8.360 nan 0.000 0.419 147 Y N 1.429 121.725 120.300 -0.008 0.000 2.334 147 Y HA 0.323 4.943 4.550 0.118 0.000 0.336 147 Y C 0.523 176.418 175.900 -0.009 0.000 0.960 147 Y CA -0.752 57.343 58.100 -0.008 0.000 1.164 147 Y CB 1.696 40.150 38.460 -0.009 0.000 1.155 147 Y HN 0.350 nan 8.280 nan 0.000 0.478 148 T N -1.790 112.845 114.554 0.135 0.000 2.906 148 T HA 0.605 5.021 4.350 0.111 0.000 0.295 148 T C 0.608 175.341 174.700 0.056 0.000 1.075 148 T CA -0.678 61.464 62.100 0.069 0.000 1.005 148 T CB 1.693 70.582 68.868 0.034 0.000 1.136 148 T HN 1.132 nan 8.240 nan 0.000 0.498 149 G N 1.222 110.043 108.800 0.034 0.000 2.273 149 G HA2 -0.204 3.822 3.960 0.111 0.000 0.280 149 G HA3 -0.204 3.822 3.960 0.111 0.000 0.280 149 G C 0.029 174.941 174.900 0.020 0.000 1.047 149 G CA 0.147 45.261 45.100 0.023 0.000 0.869 149 G HN 1.000 nan 8.290 nan 0.000 0.502 150 I N -0.018 120.565 120.570 0.021 0.000 2.496 150 I HA 0.251 4.488 4.170 0.111 0.000 0.285 150 I C 0.993 177.108 176.117 -0.004 0.000 1.080 150 I CA 0.049 61.353 61.300 0.006 0.000 1.404 150 I CB 0.722 38.722 38.000 -0.001 0.000 1.403 150 I HN 0.053 nan 8.210 nan 0.000 0.539 151 K N 3.100 123.494 120.400 -0.010 0.000 2.177 151 K HA 0.269 4.656 4.320 0.111 0.000 0.238 151 K C 1.154 177.744 176.600 -0.016 0.000 1.015 151 K CA -0.450 55.830 56.287 -0.011 0.000 0.922 151 K CB 1.219 33.714 32.500 -0.009 0.000 1.127 151 K HN 0.679 nan 8.250 nan 0.000 0.469 152 S N 0.077 115.769 115.700 -0.014 0.000 2.442 152 S HA -0.157 4.379 4.470 0.111 0.000 0.236 152 S C 1.169 175.758 174.600 -0.019 0.000 1.007 152 S CA 1.642 59.832 58.200 -0.016 0.000 0.965 152 S CB -0.380 62.812 63.200 -0.012 0.000 0.773 152 S HN 0.753 nan 8.310 nan 0.000 0.504 153 D N 0.525 120.913 120.400 -0.019 0.000 2.349 153 D HA 0.206 4.912 4.640 0.111 0.000 0.224 153 D C 1.421 177.702 176.300 -0.031 0.000 1.029 153 D CA 0.661 54.647 54.000 -0.022 0.000 0.879 153 D CB -0.685 40.104 40.800 -0.019 0.000 0.906 153 D HN 0.610 nan 8.370 nan 0.000 0.528 154 G N 0.187 108.965 108.800 -0.037 0.000 2.176 154 G HA2 -0.263 3.763 3.960 0.111 0.000 0.253 154 G HA3 -0.263 3.763 3.960 0.111 0.000 0.253 154 G C 0.312 175.175 174.900 -0.061 0.000 0.979 154 G CA 0.396 45.463 45.100 -0.055 0.000 0.641 154 G HN 0.829 nan 8.290 nan 0.000 0.530 155 S N -0.373 115.303 115.700 -0.040 0.000 2.616 155 S HA 0.909 5.445 4.470 0.111 0.000 0.277 155 S C 0.466 175.055 174.600 -0.018 0.000 1.234 155 S CA 0.617 58.798 58.200 -0.032 0.000 1.028 155 S CB 2.564 65.752 63.200 -0.020 0.000 0.988 155 S HN 2.033 nan 8.310 nan 0.000 0.522 156 G N 1.101 109.899 108.800 -0.002 0.000 2.428 156 G HA2 0.466 4.492 3.960 0.111 0.000 0.304 156 G HA3 0.466 4.492 3.960 0.111 0.000 0.304 156 G C -1.908 173.025 174.900 0.055 0.000 1.303 156 G CA -0.955 44.160 45.100 0.026 0.000 0.825 156 G HN 0.588 nan 8.290 nan 0.000 0.484 157 K N 0.096 120.541 120.400 0.074 0.000 2.143 157 K HA 0.805 5.192 4.320 0.111 0.000 0.272 157 K C -0.108 176.572 176.600 0.134 0.000 1.001 157 K CA -0.302 56.032 56.287 0.078 0.000 0.915 157 K CB 1.531 34.059 32.500 0.047 0.000 1.047 157 K HN 0.937 nan 8.250 nan 0.000 0.458 158 A N 2.327 125.215 122.820 0.114 0.000 2.386 158 A HA 0.650 5.037 4.320 0.111 0.000 0.311 158 A C -0.897 176.678 177.584 -0.014 0.000 1.068 158 A CA -0.672 51.421 52.037 0.093 0.000 0.743 158 A CB 1.323 20.456 19.000 0.222 0.000 1.258 158 A HN 0.604 nan 8.150 nan 0.000 0.429 159 K N 1.370 121.702 120.400 -0.113 0.000 2.468 159 K HA 0.455 4.841 4.320 0.111 0.000 0.252 159 K C -1.386 175.129 176.600 -0.143 0.000 0.932 159 K CA -0.264 55.969 56.287 -0.091 0.000 0.794 159 K CB 1.912 34.367 32.500 -0.075 0.000 1.241 159 K HN 0.782 nan 8.250 nan 0.000 0.428 160 E N 3.569 123.717 120.200 -0.087 0.000 2.129 160 E HA 0.246 4.663 4.350 0.111 0.000 0.268 160 E C -1.314 175.229 176.600 -0.094 0.000 0.900 160 E CA -0.826 55.517 56.400 -0.096 0.000 0.755 160 E CB 1.600 31.269 29.700 -0.051 0.000 1.117 160 E HN 0.297 nan 8.360 nan 0.000 0.410 161 V N 6.715 126.562 119.914 -0.112 0.000 2.348 161 V HA 0.301 4.487 4.120 0.111 0.000 0.270 161 V C 0.189 176.188 176.094 -0.159 0.000 1.037 161 V CA -0.256 61.972 62.300 -0.119 0.000 0.872 161 V CB 0.389 32.155 31.823 -0.094 0.000 1.002 161 V HN 0.650 nan 8.190 nan 0.000 0.464 162 L N 3.307 124.375 121.223 -0.258 0.000 2.260 162 L HA 0.592 4.999 4.340 0.111 0.000 0.265 162 L C 0.380 177.048 176.870 -0.336 0.000 1.015 162 L CA -1.056 53.574 54.840 -0.350 0.000 0.826 162 L CB 1.437 43.130 42.059 -0.608 0.000 1.373 162 L HN 0.427 nan 8.230 nan 0.000 0.450 163 K N 0.393 120.617 120.400 -0.293 0.000 2.278 163 K HA 0.306 4.692 4.320 0.111 0.000 0.289 163 K C 0.565 177.072 176.600 -0.155 0.000 1.080 163 K CA 0.925 57.110 56.287 -0.169 0.000 0.934 163 K CB -0.207 32.238 32.500 -0.092 0.000 1.093 163 K HN 0.778 nan 8.250 nan 0.000 0.459 164 G N 3.286 112.039 108.800 -0.079 0.000 2.259 164 G HA2 -0.260 3.766 3.960 0.111 0.000 0.217 164 G HA3 -0.260 3.766 3.960 0.111 0.000 0.217 164 G C -0.712 174.301 174.900 0.187 0.000 1.001 164 G CA 0.317 45.466 45.100 0.082 0.000 0.627 164 G HN 0.755 nan 8.290 nan 0.000 0.501 165 Y N -2.422 117.873 120.300 -0.009 0.000 2.750 165 Y HA 0.714 5.259 4.550 -0.009 0.000 0.335 165 Y C -0.957 174.938 175.900 -0.007 0.000 1.252 165 Y CA -1.507 56.589 58.100 -0.007 0.000 1.064 165 Y CB 0.947 39.404 38.460 -0.005 0.000 1.321 165 Y HN 0.513 nan 8.280 nan 0.000 0.451 166 V N 2.805 122.810 119.914 0.152 0.000 2.531 166 V HA 0.479 4.666 4.120 0.111 0.000 0.301 166 V C -0.474 175.702 176.094 0.136 0.000 1.034 166 V CA -0.792 61.543 62.300 0.058 0.000 0.865 166 V CB 1.606 33.441 31.823 0.020 0.000 0.995 166 V HN 0.721 nan 8.190 nan 0.000 0.424 167 L N 4.161 125.447 121.223 0.106 0.000 2.343 167 L HA 0.641 5.048 4.340 0.111 0.000 0.275 167 L C 0.118 177.017 176.870 0.048 0.000 1.056 167 L CA -0.349 54.555 54.840 0.107 0.000 0.804 167 L CB 1.336 43.469 42.059 0.124 0.000 1.203 167 L HN 0.626 nan 8.230 nan 0.000 0.440 168 E N 0.722 120.949 120.200 0.044 0.000 2.312 168 E HA 0.752 5.168 4.350 0.111 0.000 0.267 168 E C -0.303 176.315 176.600 0.029 0.000 0.894 168 E CA -0.600 55.816 56.400 0.027 0.000 0.773 168 E CB 2.715 32.429 29.700 0.023 0.000 1.241 168 E HN 0.764 nan 8.360 nan 0.000 0.432 169 G N 0.517 109.335 108.800 0.030 0.000 2.512 169 G HA2 0.408 4.435 3.960 0.111 0.000 0.186 169 G HA3 0.408 4.435 3.960 0.111 0.000 0.186 169 G C -1.052 173.875 174.900 0.045 0.000 1.189 169 G CA -0.036 45.084 45.100 0.032 0.000 0.994 169 G HN 0.563 nan 8.290 nan 0.000 0.506 170 T N -2.084 112.500 114.554 0.051 0.000 2.883 170 T HA 0.705 5.121 4.350 0.111 0.000 0.296 170 T C -1.443 173.297 174.700 0.067 0.000 1.117 170 T CA -0.600 61.532 62.100 0.055 0.000 1.006 170 T CB 2.082 70.965 68.868 0.025 0.000 1.191 170 T HN 1.293 nan 8.240 nan 0.000 0.508 171 L N 1.923 123.176 121.223 0.050 0.000 2.346 171 L HA 0.841 5.248 4.340 0.111 0.000 0.276 171 L C 0.086 176.928 176.870 -0.048 0.000 1.006 171 L CA 0.081 54.908 54.840 -0.022 0.000 0.817 171 L CB 1.988 43.987 42.059 -0.099 0.000 1.272 171 L HN 1.219 nan 8.230 nan 0.000 0.421 172 T N 0.957 115.470 114.554 -0.068 0.000 2.888 172 T HA 0.680 5.096 4.350 0.111 0.000 0.288 172 T C 0.925 175.573 174.700 -0.087 0.000 1.063 172 T CA -0.229 61.833 62.100 -0.063 0.000 1.010 172 T CB 1.281 70.122 68.868 -0.045 0.000 1.214 172 T HN 0.726 nan 8.240 nan 0.000 0.533 173 A N -0.345 122.433 122.820 -0.070 0.000 2.076 173 A HA -0.049 4.337 4.320 0.111 0.000 0.220 173 A C 2.134 179.678 177.584 -0.066 0.000 1.160 173 A CA 1.882 53.876 52.037 -0.071 0.000 0.653 173 A CB -1.002 17.967 19.000 -0.052 0.000 0.801 173 A HN 0.973 nan 8.150 nan 0.000 0.455 174 E N -0.162 120.004 120.200 -0.056 0.000 2.060 174 E HA -0.046 4.370 4.350 0.111 0.000 0.189 174 E C 0.389 176.957 176.600 -0.054 0.000 0.974 174 E CA 1.162 57.534 56.400 -0.048 0.000 0.808 174 E CB 0.027 29.704 29.700 -0.039 0.000 0.768 174 E HN 0.736 nan 8.360 nan 0.000 0.453 175 K N -1.324 119.039 120.400 -0.061 0.000 2.658 175 K HA 0.277 4.663 4.320 0.111 0.000 0.293 175 K C -1.414 175.156 176.600 -0.050 0.000 1.026 175 K CA -0.804 55.451 56.287 -0.055 0.000 0.871 175 K CB 1.370 33.842 32.500 -0.047 0.000 1.524 175 K HN -0.236 nan 8.250 nan 0.000 0.400 176 T N 1.446 115.989 114.554 -0.019 0.000 2.837 176 T HA 0.421 4.838 4.350 0.111 0.000 0.285 176 T C -0.895 173.813 174.700 0.013 0.000 0.984 176 T CA -0.264 61.859 62.100 0.038 0.000 1.049 176 T CB 1.242 70.201 68.868 0.150 0.000 0.947 176 T HN 0.485 nan 8.240 nan 0.000 0.472 177 T N 4.197 118.761 114.554 0.017 0.000 2.864 177 T HA 0.478 4.895 4.350 0.111 0.000 0.299 177 T C -0.340 174.365 174.700 0.007 0.000 1.011 177 T CA -0.568 61.525 62.100 -0.012 0.000 0.975 177 T CB 0.378 69.231 68.868 -0.025 0.000 0.962 177 T HN 0.321 nan 8.240 nan 0.000 0.448 178 L N 3.222 124.446 121.223 0.002 0.000 2.309 178 L HA 0.788 5.194 4.340 0.111 0.000 0.282 178 L C -0.400 176.476 176.870 0.011 0.000 1.036 178 L CA -0.995 53.857 54.840 0.019 0.000 0.806 178 L CB 1.461 43.541 42.059 0.034 0.000 1.220 178 L HN 0.303 nan 8.230 nan 0.000 0.429 179 V N 3.470 123.397 119.914 0.020 0.000 2.656 179 V HA 0.524 4.710 4.120 0.111 0.000 0.307 179 V C -0.415 175.694 176.094 0.026 0.000 1.051 179 V CA -0.660 61.649 62.300 0.014 0.000 0.893 179 V CB 2.481 34.308 31.823 0.006 0.000 0.999 179 V HN 0.417 nan 8.190 nan 0.000 0.426 180 V N 4.475 124.404 119.914 0.025 0.000 2.531 180 V HA 0.501 4.687 4.120 0.111 0.000 0.301 180 V C -0.283 175.820 176.094 0.015 0.000 1.034 180 V CA -0.912 61.401 62.300 0.023 0.000 0.865 180 V CB 1.903 33.744 31.823 0.029 0.000 0.995 180 V HN 0.829 nan 8.190 nan 0.000 0.424 181 K N 3.164 123.570 120.400 0.010 0.000 2.182 181 K HA 0.711 5.098 4.320 0.111 0.000 0.262 181 K C -0.811 175.792 176.600 0.004 0.000 0.957 181 K CA -0.709 55.582 56.287 0.007 0.000 0.842 181 K CB 2.168 34.671 32.500 0.005 0.000 1.099 181 K HN 0.645 nan 8.250 nan 0.000 0.438 182 E N 1.935 122.138 120.200 0.005 0.000 2.409 182 E HA 0.295 4.711 4.350 0.111 0.000 0.259 182 E C 0.211 176.813 176.600 0.004 0.000 0.932 182 E CA 0.143 56.544 56.400 0.003 0.000 0.809 182 E CB 0.683 30.385 29.700 0.002 0.000 1.341 182 E HN 0.721 nan 8.360 nan 0.000 0.405 183 G N 3.438 112.239 108.800 0.002 0.000 2.629 183 G HA2 -0.436 3.591 3.960 0.111 0.000 0.313 183 G HA3 -0.436 3.591 3.960 0.111 0.000 0.313 183 G C 1.069 175.970 174.900 0.003 0.000 1.217 183 G CA 1.150 46.252 45.100 0.002 0.000 0.994 183 G HN 1.084 nan 8.290 nan 0.000 0.549 184 T N -1.214 113.342 114.554 0.004 0.000 3.148 184 T HA 0.471 4.888 4.350 0.111 0.000 0.253 184 T C 0.835 175.538 174.700 0.005 0.000 1.134 184 T CA 1.042 63.144 62.100 0.004 0.000 1.051 184 T CB 0.164 69.034 68.868 0.004 0.000 0.959 184 T HN 0.925 nan 8.240 nan 0.000 0.525 185 V N 1.913 121.831 119.914 0.007 0.000 2.472 185 V HA 0.507 4.693 4.120 0.111 0.000 0.290 185 V C -0.036 176.063 176.094 0.008 0.000 1.037 185 V CA -0.612 61.694 62.300 0.009 0.000 0.908 185 V CB 1.617 33.448 31.823 0.014 0.000 0.985 185 V HN 0.357 nan 8.190 nan 0.000 0.454 186 T N 5.760 120.318 114.554 0.007 0.000 2.840 186 T HA 0.525 4.941 4.350 0.111 0.000 0.287 186 T C -0.791 173.912 174.700 0.004 0.000 0.991 186 T CA -0.281 61.822 62.100 0.004 0.000 0.964 186 T CB 1.294 70.160 68.868 -0.002 0.000 0.954 186 T HN 0.405 nan 8.240 nan 0.000 0.438 187 L N 3.380 124.609 121.223 0.010 0.000 2.282 187 L HA 0.690 5.096 4.340 0.111 0.000 0.288 187 L C -0.461 176.401 176.870 -0.013 0.000 1.033 187 L CA 0.128 54.974 54.840 0.010 0.000 0.807 187 L CB 1.332 43.420 42.059 0.049 0.000 1.209 187 L HN 0.556 nan 8.230 nan 0.000 0.423 188 S N 4.736 120.400 115.700 -0.059 0.000 2.552 188 S HA 0.438 4.974 4.470 0.111 0.000 0.314 188 S C -0.742 173.754 174.600 -0.173 0.000 1.099 188 S CA -0.713 57.435 58.200 -0.086 0.000 1.070 188 S CB 1.180 64.327 63.200 -0.087 0.000 0.998 188 S HN 0.531 nan 8.310 nan 0.000 0.474 189 K N 3.574 123.884 120.400 -0.149 0.000 2.281 189 K HA 0.267 4.654 4.320 0.111 0.000 0.272 189 K C -0.915 175.577 176.600 -0.179 0.000 1.048 189 K CA -0.508 55.637 56.287 -0.237 0.000 0.898 189 K CB 0.286 32.713 32.500 -0.123 0.000 1.128 189 K HN 0.501 nan 8.250 nan 0.000 0.460 190 N N 4.746 123.300 118.700 -0.244 0.000 2.430 190 N HA 0.365 5.172 4.740 0.111 0.000 0.292 190 N C -0.635 174.795 175.510 -0.133 0.000 1.051 190 N CA -0.311 52.642 53.050 -0.161 0.000 0.917 190 N CB 1.454 39.834 38.487 -0.179 0.000 1.164 190 N HN 0.504 nan 8.380 nan 0.000 0.484 191 I N 1.105 121.639 120.570 -0.059 0.000 2.410 191 I HA 0.129 4.366 4.170 0.111 0.000 0.286 191 I C 0.841 176.949 176.117 -0.015 0.000 1.009 191 I CA -0.650 60.637 61.300 -0.021 0.000 1.111 191 I CB 1.516 39.534 38.000 0.030 0.000 1.262 191 I HN 0.456 nan 8.210 nan 0.000 0.443 192 S N 5.767 121.457 115.700 -0.017 0.000 2.606 192 S HA 0.225 4.761 4.470 0.111 0.000 0.257 192 S C 1.110 175.704 174.600 -0.010 0.000 1.327 192 S CA -0.434 57.756 58.200 -0.017 0.000 0.984 192 S CB 1.022 64.217 63.200 -0.009 0.000 0.941 192 S HN 0.557 nan 8.310 nan 0.000 0.576 193 K N 0.742 121.131 120.400 -0.020 0.000 2.209 193 K HA -0.077 4.310 4.320 0.111 0.000 0.204 193 K C 2.216 178.814 176.600 -0.004 0.000 1.048 193 K CA 1.524 57.798 56.287 -0.022 0.000 0.940 193 K CB -0.667 31.815 32.500 -0.030 0.000 0.729 193 K HN 0.842 nan 8.250 nan 0.000 0.451 194 S N -1.091 114.611 115.700 0.003 0.000 2.593 194 S HA 0.129 4.666 4.470 0.111 0.000 0.217 194 S C 1.264 175.878 174.600 0.022 0.000 0.966 194 S CA 0.527 58.734 58.200 0.012 0.000 0.914 194 S CB 0.370 63.578 63.200 0.013 0.000 0.776 194 S HN 0.384 nan 8.310 nan 0.000 0.523 195 G N 1.827 110.642 108.800 0.025 0.000 2.157 195 G HA2 -0.242 3.784 3.960 0.111 0.000 0.239 195 G HA3 -0.242 3.784 3.960 0.111 0.000 0.239 195 G C -0.248 174.676 174.900 0.039 0.000 0.982 195 G CA -0.014 45.108 45.100 0.037 0.000 0.650 195 G HN 0.848 nan 8.290 nan 0.000 0.527 196 E N 0.723 120.943 120.200 0.034 0.000 2.290 196 E HA 0.493 4.909 4.350 0.111 0.000 0.277 196 E C -0.117 176.500 176.600 0.027 0.000 1.035 196 E CA -0.669 55.760 56.400 0.048 0.000 0.873 196 E CB 2.013 31.745 29.700 0.053 0.000 1.029 196 E HN 0.143 nan 8.360 nan 0.000 0.419 197 V N 3.444 123.388 119.914 0.049 0.000 2.465 197 V HA 0.273 4.459 4.120 0.111 0.000 0.279 197 V C 0.155 176.187 176.094 -0.103 0.000 1.045 197 V CA -0.228 62.053 62.300 -0.031 0.000 0.938 197 V CB 1.014 32.851 31.823 0.023 0.000 0.986 197 V HN 0.856 nan 8.190 nan 0.000 0.467 198 S N 3.884 119.324 115.700 -0.434 0.000 2.569 198 S HA 0.880 5.416 4.470 0.111 0.000 0.280 198 S C -1.164 172.673 174.600 -1.271 0.000 1.111 198 S CA -0.768 56.820 58.200 -1.019 0.000 0.887 198 S CB 2.091 64.944 63.200 -0.579 0.000 1.095 198 S HN 0.393 nan 8.310 nan 0.000 0.476 199 V N 1.959 120.728 119.914 -1.909 0.000 2.789 199 V HA 0.717 4.903 4.120 0.111 0.000 0.311 199 V C -0.546 175.183 176.094 -0.609 0.000 1.073 199 V CA -0.680 60.950 62.300 -1.118 0.000 0.921 199 V CB 1.643 32.719 31.823 -1.245 0.000 1.009 199 V HN 1.112 nan 8.190 nan 0.000 0.426 200 E N 4.090 124.095 120.200 -0.326 0.000 2.392 200 E HA 0.835 5.251 4.350 0.111 0.000 0.269 200 E C -1.637 174.919 176.600 -0.073 0.000 0.924 200 E CA -0.989 55.322 56.400 -0.148 0.000 0.784 200 E CB 3.279 32.903 29.700 -0.126 0.000 1.292 200 E HN 0.511 nan 8.360 nan 0.000 0.447 201 L N 1.657 122.869 121.223 -0.019 0.000 2.431 201 L HA 0.586 4.992 4.340 0.111 0.000 0.266 201 L C -1.804 175.068 176.870 0.003 0.000 0.978 201 L CA -0.586 54.256 54.840 0.004 0.000 0.822 201 L CB 2.139 44.220 42.059 0.035 0.000 1.310 201 L HN 0.733 nan 8.230 nan 0.000 0.409 202 N N 1.839 120.540 118.700 0.001 0.000 2.238 202 N HA 0.467 5.274 4.740 0.111 0.000 0.302 202 N C -2.035 173.478 175.510 0.005 0.000 1.072 202 N CA -0.465 52.587 53.050 0.002 0.000 0.792 202 N CB 2.023 40.507 38.487 -0.004 0.000 1.425 202 N HN 0.558 nan 8.380 nan 0.000 0.478 203 D N 0.284 120.688 120.400 0.006 0.000 2.629 203 D HA 0.219 4.925 4.640 0.111 0.000 0.250 203 D C 0.602 176.904 176.300 0.004 0.000 1.126 203 D CA -0.389 53.615 54.000 0.006 0.000 0.852 203 D CB 1.600 42.406 40.800 0.009 0.000 1.335 203 D HN 0.633 nan 8.370 nan 0.000 0.518 204 T N 0.375 114.931 114.554 0.003 0.000 3.085 204 T HA -0.048 4.369 4.350 0.111 0.000 0.263 204 T C 0.723 175.424 174.700 0.002 0.000 1.127 204 T CA -0.065 62.036 62.100 0.002 0.000 1.103 204 T CB -0.070 68.799 68.868 0.001 0.000 0.921 204 T HN 0.255 nan 8.240 nan 0.000 0.510 205 D N 2.477 122.879 120.400 0.003 0.000 2.487 205 D HA 0.052 4.758 4.640 0.111 0.000 0.243 205 D C 1.119 177.421 176.300 0.002 0.000 1.154 205 D CA 0.374 54.376 54.000 0.003 0.000 0.876 205 D CB 1.040 41.843 40.800 0.004 0.000 1.161 205 D HN 0.420 nan 8.370 nan 0.000 0.478 206 S N 1.368 117.069 115.700 0.002 0.000 2.540 206 S HA 0.060 4.596 4.470 0.111 0.000 0.218 206 S C 0.814 175.415 174.600 0.001 0.000 0.977 206 S CA -0.544 57.657 58.200 0.001 0.000 0.918 206 S CB 0.157 63.357 63.200 0.001 0.000 0.806 206 S HN 0.288 nan 8.310 nan 0.000 0.496 207 S N 1.307 117.007 115.700 0.001 0.000 2.510 207 S HA 0.577 5.114 4.470 0.111 0.000 0.279 207 S C 1.350 175.951 174.600 0.001 0.000 1.284 207 S CA -0.020 58.181 58.200 0.001 0.000 1.059 207 S CB 0.764 63.964 63.200 0.001 0.000 0.901 207 S HN 0.550 nan 8.310 nan 0.000 0.491 208 A N 5.066 127.886 122.820 -0.000 0.000 2.019 208 A HA 0.086 4.473 4.320 0.111 0.000 0.219 208 A C 2.260 179.843 177.584 -0.001 0.000 1.164 208 A CA 1.692 53.728 52.037 -0.001 0.000 0.644 208 A CB -1.023 17.976 19.000 -0.002 0.000 0.805 208 A HN 1.167 nan 8.150 nan 0.000 0.449 209 A N -0.853 121.966 122.820 -0.001 0.000 2.014 209 A HA 0.066 4.453 4.320 0.111 0.000 0.218 209 A C 2.119 179.704 177.584 0.000 0.000 1.163 209 A CA 2.135 54.171 52.037 -0.001 0.000 0.652 209 A CB -0.506 18.494 19.000 0.000 0.000 0.808 209 A HN 0.776 nan 8.150 nan 0.000 0.449 210 T N -4.053 110.502 114.554 0.001 0.000 2.986 210 T HA 0.229 4.645 4.350 0.111 0.000 0.264 210 T C 0.603 175.306 174.700 0.004 0.000 0.964 210 T CA 0.032 62.134 62.100 0.003 0.000 0.895 210 T CB -0.284 68.586 68.868 0.003 0.000 1.163 210 T HN 0.289 nan 8.240 nan 0.000 0.517 211 K N 2.141 122.543 120.400 0.003 0.000 2.484 211 K HA 0.152 4.538 4.320 0.111 0.000 0.280 211 K C -0.798 175.806 176.600 0.007 0.000 1.013 211 K CA -0.092 56.197 56.287 0.005 0.000 1.029 211 K CB 0.359 32.861 32.500 0.003 0.000 0.902 211 K HN -0.067 nan 8.250 nan 0.000 0.481 212 K N 2.473 122.879 120.400 0.010 0.000 2.234 212 K HA 0.191 4.578 4.320 0.111 0.000 0.282 212 K C -0.494 176.116 176.600 0.016 0.000 1.039 212 K CA -0.216 56.080 56.287 0.015 0.000 0.928 212 K CB 1.689 34.202 32.500 0.022 0.000 1.039 212 K HN 0.756 nan 8.250 nan 0.000 0.470 213 T N -1.052 113.512 114.554 0.017 0.000 2.916 213 T HA 0.909 5.325 4.350 0.111 0.000 0.292 213 T C -0.864 173.856 174.700 0.034 0.000 1.064 213 T CA -1.093 61.020 62.100 0.021 0.000 1.011 213 T CB 1.999 70.875 68.868 0.013 0.000 1.152 213 T HN 0.432 nan 8.240 nan 0.000 0.510 214 A N 0.224 123.072 122.820 0.046 0.000 2.594 214 A HA 0.910 5.297 4.320 0.111 0.000 0.295 214 A C -0.904 176.733 177.584 0.088 0.000 1.071 214 A CA -0.762 51.319 52.037 0.074 0.000 0.685 214 A CB 1.295 20.356 19.000 0.101 0.000 1.285 214 A HN 1.653 nan 8.150 nan 0.000 0.405 215 A N 1.314 124.198 122.820 0.106 0.000 2.318 215 A HA 0.654 5.041 4.320 0.111 0.000 0.317 215 A C -0.761 176.942 177.584 0.199 0.000 1.159 215 A CA -0.354 51.756 52.037 0.121 0.000 0.799 215 A CB 0.716 19.754 19.000 0.063 0.000 1.194 215 A HN 1.247 nan 8.150 nan 0.000 0.479 216 W N 3.979 125.285 121.300 0.009 0.000 2.390 216 W HA 0.402 5.127 4.660 0.108 0.000 0.312 216 W C -1.039 175.487 176.519 0.012 0.000 1.123 216 W CA -0.526 56.823 57.345 0.006 0.000 1.202 216 W CB 1.207 30.652 29.460 -0.025 0.000 1.251 216 W HN 0.706 nan 8.180 nan 0.000 0.511 217 N N 3.246 121.519 118.700 -0.712 0.000 2.558 217 N HA 0.111 4.917 4.740 0.111 0.000 0.242 217 N C 0.329 175.250 175.510 -0.982 0.000 0.979 217 N CA -0.097 52.586 53.050 -0.612 0.000 0.931 217 N CB 1.532 39.811 38.487 -0.347 0.000 1.122 217 N HN 0.301 nan 8.380 nan 0.000 0.508 218 S N 1.585 116.890 115.700 -0.659 0.000 2.419 218 S HA -0.077 4.460 4.470 0.111 0.000 0.233 218 S C 1.750 176.225 174.600 -0.210 0.000 1.016 218 S CA 1.294 59.308 58.200 -0.311 0.000 0.974 218 S CB -0.129 63.112 63.200 0.067 0.000 0.786 218 S HN 0.733 nan 8.310 nan 0.000 0.492 219 G N 1.193 109.876 108.800 -0.195 0.000 2.471 219 G HA2 -0.117 3.909 3.960 0.111 0.000 0.219 219 G HA3 -0.117 3.909 3.960 0.111 0.000 0.219 219 G C 1.304 176.129 174.900 -0.125 0.000 1.125 219 G CA 1.407 46.436 45.100 -0.117 0.000 0.775 219 G HN 0.639 nan 8.290 nan 0.000 0.548 220 T N -4.132 110.300 114.554 -0.203 0.000 3.043 220 T HA 0.386 4.803 4.350 0.111 0.000 0.272 220 T C 1.015 175.599 174.700 -0.194 0.000 0.990 220 T CA 0.846 62.851 62.100 -0.158 0.000 0.897 220 T CB 0.261 69.044 68.868 -0.142 0.000 1.111 220 T HN 0.241 nan 8.240 nan 0.000 0.529 221 S N 0.952 116.443 115.700 -0.348 0.000 3.614 221 S HA -0.144 4.392 4.470 0.111 0.000 0.360 221 S C -0.043 174.376 174.600 -0.302 0.000 1.023 221 S CA 0.969 58.977 58.200 -0.319 0.000 1.114 221 S CB -1.758 61.517 63.200 0.125 0.000 0.907 221 S HN 0.844 nan 8.310 nan 0.000 0.470 222 T N 1.819 115.994 114.554 -0.632 0.000 2.848 222 T HA 0.584 5.001 4.350 0.111 0.000 0.285 222 T C -0.650 174.010 174.700 -0.066 0.000 0.995 222 T CA -0.521 61.493 62.100 -0.143 0.000 0.970 222 T CB 1.557 70.378 68.868 -0.079 0.000 0.976 222 T HN 0.302 nan 8.240 nan 0.000 0.441 223 L N 3.623 125.082 121.223 0.393 0.000 2.265 223 L HA 0.530 4.937 4.340 0.111 0.000 0.289 223 L C -0.158 176.871 176.870 0.265 0.000 1.033 223 L CA 0.145 55.249 54.840 0.439 0.000 0.814 223 L CB 1.023 43.411 42.059 0.549 0.000 1.203 223 L HN 0.602 nan 8.230 nan 0.000 0.423 224 T N 6.572 121.239 114.554 0.189 0.000 2.743 224 T HA 0.522 4.938 4.350 0.111 0.000 0.292 224 T C 0.142 174.909 174.700 0.112 0.000 0.972 224 T CA -0.160 62.034 62.100 0.156 0.000 0.967 224 T CB 0.320 69.255 68.868 0.112 0.000 0.926 224 T HN 0.370 nan 8.240 nan 0.000 0.459 225 I N 2.864 123.501 120.570 0.112 0.000 2.440 225 I HA 0.347 4.583 4.170 0.111 0.000 0.294 225 I C 0.567 176.690 176.117 0.010 0.000 0.995 225 I CA -0.408 60.935 61.300 0.070 0.000 1.306 225 I CB 1.357 39.408 38.000 0.084 0.000 1.407 225 I HN 0.463 nan 8.210 nan 0.000 0.501 226 T N 5.236 119.787 114.554 -0.005 0.000 2.863 226 T HA 0.617 5.033 4.350 0.111 0.000 0.285 226 T C -0.658 174.033 174.700 -0.015 0.000 1.009 226 T CA -0.468 61.610 62.100 -0.036 0.000 0.989 226 T CB 2.099 70.939 68.868 -0.046 0.000 1.004 226 T HN 0.229 nan 8.240 nan 0.000 0.455 227 V N 3.446 123.349 119.914 -0.020 0.000 2.686 227 V HA 0.486 4.673 4.120 0.111 0.000 0.306 227 V C 0.257 176.343 176.094 -0.014 0.000 1.065 227 V CA -1.038 61.256 62.300 -0.009 0.000 0.894 227 V CB 1.619 33.443 31.823 0.001 0.000 1.004 227 V HN 0.997 nan 8.190 nan 0.000 0.424 228 N N 3.064 121.757 118.700 -0.010 0.000 2.740 228 N HA -0.232 4.574 4.740 0.111 0.000 0.248 228 N C 0.567 176.066 175.510 -0.017 0.000 1.062 228 N CA 1.179 54.223 53.050 -0.011 0.000 0.704 228 N CB -0.918 37.565 38.487 -0.007 0.000 0.968 228 N HN 1.035 nan 8.380 nan 0.000 0.547 229 S N -2.748 112.938 115.700 -0.023 0.000 3.261 229 S HA -0.249 4.288 4.470 0.111 0.000 0.287 229 S C -0.182 174.390 174.600 -0.046 0.000 1.281 229 S CA 1.451 59.633 58.200 -0.030 0.000 1.053 229 S CB -0.900 62.287 63.200 -0.022 0.000 1.251 229 S HN 0.700 nan 8.310 nan 0.000 0.659 230 K N 0.937 121.305 120.400 -0.055 0.000 2.397 230 K HA 0.378 4.765 4.320 0.111 0.000 0.253 230 K C -0.398 176.123 176.600 -0.132 0.000 0.932 230 K CA -0.817 55.419 56.287 -0.084 0.000 0.795 230 K CB 1.520 33.988 32.500 -0.052 0.000 1.159 230 K HN 0.066 nan 8.250 nan 0.000 0.424 231 K N 1.247 121.493 120.400 -0.257 0.000 2.448 231 K HA -0.032 4.354 4.320 0.111 0.000 0.278 231 K C 0.969 177.388 176.600 -0.301 0.000 1.009 231 K CA 0.428 56.449 56.287 -0.444 0.000 0.995 231 K CB 0.562 32.422 32.500 -1.066 0.000 0.917 231 K HN 0.759 nan 8.250 nan 0.000 0.481 232 T N -0.251 114.250 114.554 -0.088 0.000 3.019 232 T HA 0.042 4.458 4.350 0.111 0.000 0.247 232 T C 0.124 174.995 174.700 0.285 0.000 0.992 232 T CA -0.155 62.003 62.100 0.098 0.000 1.036 232 T CB 0.187 69.089 68.868 0.057 0.000 1.063 232 T HN 0.653 nan 8.240 nan 0.000 0.476 233 K N 0.286 120.870 120.400 0.307 0.000 2.568 233 K HA 0.583 4.969 4.320 0.111 0.000 0.273 233 K C -2.493 174.293 176.600 0.310 0.000 0.951 233 K CA -0.824 55.646 56.287 0.305 0.000 0.854 233 K CB 1.553 34.139 32.500 0.143 0.000 1.424 233 K HN -0.192 nan 8.250 nan 0.000 0.427 234 D N 1.609 122.132 120.400 0.205 0.000 2.256 234 D HA 0.388 5.094 4.640 0.111 0.000 0.240 234 D C -1.050 175.309 176.300 0.099 0.000 1.062 234 D CA -0.392 53.704 54.000 0.160 0.000 0.832 234 D CB 1.366 42.211 40.800 0.075 0.000 1.135 234 D HN 0.290 nan 8.370 nan 0.000 0.484 235 L N 2.687 124.002 121.223 0.152 0.000 2.280 235 L HA 0.345 4.751 4.340 0.111 0.000 0.287 235 L C -0.403 176.563 176.870 0.161 0.000 1.023 235 L CA -0.741 54.161 54.840 0.103 0.000 0.819 235 L CB 1.628 43.797 42.059 0.183 0.000 1.212 235 L HN 0.115 nan 8.230 nan 0.000 0.420 236 V N 4.206 124.120 119.914 0.001 0.000 2.394 236 V HA 0.378 4.564 4.120 0.111 0.000 0.282 236 V C -0.398 175.664 176.094 -0.054 0.000 1.031 236 V CA -0.447 61.896 62.300 0.072 0.000 0.881 236 V CB 1.149 32.985 31.823 0.023 0.000 0.982 236 V HN 0.358 nan 8.190 nan 0.000 0.451 237 F N 3.503 123.558 119.950 0.174 0.000 2.313 237 F HA 0.409 5.005 4.527 0.114 0.000 0.369 237 F C 1.092 176.972 175.800 0.133 0.000 1.109 237 F CA -0.526 57.584 58.000 0.183 0.000 1.132 237 F CB 1.222 40.392 39.000 0.284 0.000 1.291 237 F HN 0.589 nan 8.300 nan 0.000 0.496 238 T N -1.639 113.005 114.554 0.149 0.000 2.816 238 T HA 0.178 4.594 4.350 0.111 0.000 0.282 238 T C 1.340 176.104 174.700 0.106 0.000 0.993 238 T CA -0.155 62.006 62.100 0.101 0.000 0.994 238 T CB 1.350 70.245 68.868 0.045 0.000 1.025 238 T HN 0.505 nan 8.240 nan 0.000 0.529 239 S N 0.031 115.776 115.700 0.075 0.000 2.507 239 S HA -0.040 4.496 4.470 0.111 0.000 0.235 239 S C 1.675 176.303 174.600 0.047 0.000 0.988 239 S CA 0.456 58.694 58.200 0.064 0.000 0.944 239 S CB -0.636 62.592 63.200 0.046 0.000 0.762 239 S HN 0.627 nan 8.310 nan 0.000 0.526 240 S N 1.997 117.720 115.700 0.039 0.000 2.631 240 S HA 0.223 4.759 4.470 0.111 0.000 0.217 240 S C 0.082 174.695 174.600 0.022 0.000 0.958 240 S CA -0.137 58.077 58.200 0.023 0.000 0.920 240 S CB -0.678 62.530 63.200 0.013 0.000 0.776 240 S HN 0.768 nan 8.310 nan 0.000 0.517 241 N N 1.296 120.023 118.700 0.045 0.000 2.747 241 N HA -0.149 4.657 4.740 0.111 0.000 0.249 241 N C -0.106 175.420 175.510 0.028 0.000 1.107 241 N CA 0.944 54.023 53.050 0.047 0.000 0.707 241 N CB -1.605 36.891 38.487 0.014 0.000 1.054 241 N HN 0.574 nan 8.380 nan 0.000 0.555 242 T N -2.411 112.163 114.554 0.033 0.000 2.938 242 T HA 0.815 5.231 4.350 0.111 0.000 0.285 242 T C -0.042 174.643 174.700 -0.025 0.000 1.028 242 T CA -0.879 61.235 62.100 0.024 0.000 1.005 242 T CB 2.137 71.014 68.868 0.015 0.000 1.157 242 T HN 0.150 nan 8.240 nan 0.000 0.550 243 I N 1.655 122.187 120.570 -0.062 0.000 2.465 243 I HA 0.492 4.728 4.170 0.111 0.000 0.291 243 I C 0.227 176.249 176.117 -0.157 0.000 1.014 243 I CA -0.894 60.248 61.300 -0.263 0.000 1.093 243 I CB 2.453 40.217 38.000 -0.393 0.000 1.267 243 I HN 0.983 nan 8.210 nan 0.000 0.431 244 T N 2.689 117.145 114.554 -0.165 0.000 2.912 244 T HA 0.735 5.152 4.350 0.111 0.000 0.288 244 T C -0.869 173.773 174.700 -0.096 0.000 1.030 244 T CA -0.823 61.218 62.100 -0.098 0.000 1.020 244 T CB 2.280 71.112 68.868 -0.061 0.000 1.056 244 T HN 0.349 nan 8.240 nan 0.000 0.480 245 V N 1.555 121.430 119.914 -0.065 0.000 2.656 245 V HA 0.732 4.918 4.120 0.111 0.000 0.307 245 V C -1.284 174.786 176.094 -0.040 0.000 1.051 245 V CA -0.535 61.740 62.300 -0.043 0.000 0.893 245 V CB 1.733 33.534 31.823 -0.036 0.000 0.999 245 V HN 1.177 nan 8.190 nan 0.000 0.426 246 Q N 3.818 123.594 119.800 -0.040 0.000 2.315 246 Q HA 0.493 4.900 4.340 0.111 0.000 0.273 246 Q C -1.595 174.361 176.000 -0.073 0.000 1.053 246 Q CA -0.831 54.929 55.803 -0.071 0.000 0.817 246 Q CB 2.284 30.955 28.738 -0.111 0.000 1.326 246 Q HN 0.751 nan 8.270 nan 0.000 0.423 247 Q N 1.762 121.526 119.800 -0.061 0.000 2.227 247 Q HA 0.296 4.702 4.340 0.111 0.000 0.245 247 Q C -0.959 174.994 176.000 -0.078 0.000 0.926 247 Q CA -0.068 55.732 55.803 -0.006 0.000 0.895 247 Q CB 0.696 29.447 28.738 0.021 0.000 1.230 247 Q HN 0.531 nan 8.270 nan 0.000 0.450 248 Y N 0.662 120.965 120.300 0.005 0.000 2.326 248 Y HA 0.037 4.653 4.550 0.110 0.000 0.324 248 Y C 0.797 176.699 175.900 0.002 0.000 1.291 248 Y CA -0.523 57.579 58.100 0.004 0.000 1.348 248 Y CB 0.535 38.998 38.460 0.006 0.000 1.294 248 Y HN 0.608 nan 8.280 nan 0.000 0.525 249 D N -1.233 119.265 120.400 0.163 0.000 2.352 249 D HA -0.026 4.680 4.640 0.111 0.000 0.238 249 D C 1.029 177.385 176.300 0.092 0.000 1.286 249 D CA 0.282 54.339 54.000 0.095 0.000 0.923 249 D CB 0.350 41.192 40.800 0.070 0.000 1.146 249 D HN 0.456 nan 8.370 nan 0.000 0.471 250 S N -0.749 114.984 115.700 0.055 0.000 2.507 250 S HA -0.154 4.383 4.470 0.111 0.000 0.235 250 S C 1.015 175.635 174.600 0.032 0.000 0.988 250 S CA 0.663 58.887 58.200 0.040 0.000 0.944 250 S CB -0.813 62.403 63.200 0.027 0.000 0.762 250 S HN 0.572 nan 8.310 nan 0.000 0.526 251 N N 0.933 119.655 118.700 0.036 0.000 2.412 251 N HA 0.291 5.097 4.740 0.111 0.000 0.184 251 N C 1.022 176.539 175.510 0.013 0.000 1.101 251 N CA 0.293 53.356 53.050 0.022 0.000 0.881 251 N CB 0.070 38.571 38.487 0.023 0.000 0.969 251 N HN 0.583 nan 8.380 nan 0.000 0.459 252 G N 0.119 108.937 108.800 0.029 0.000 2.147 252 G HA2 -0.287 3.739 3.960 0.111 0.000 0.244 252 G HA3 -0.287 3.739 3.960 0.111 0.000 0.244 252 G C 0.828 175.718 174.900 -0.017 0.000 1.005 252 G CA 0.922 45.998 45.100 -0.039 0.000 0.713 252 G HN 0.320 nan 8.290 nan 0.000 0.515 253 T N -0.425 114.189 114.554 0.100 0.000 2.925 253 T HA 0.384 4.800 4.350 0.111 0.000 0.245 253 T C 1.139 175.971 174.700 0.220 0.000 1.025 253 T CA 1.424 63.588 62.100 0.107 0.000 1.149 253 T CB 0.198 69.106 68.868 0.067 0.000 0.866 253 T HN 0.451 nan 8.240 nan 0.000 0.437 254 S N 0.122 115.967 115.700 0.241 0.000 2.570 254 S HA 0.624 5.161 4.470 0.111 0.000 0.286 254 S C -0.763 173.845 174.600 0.015 0.000 1.099 254 S CA -0.828 57.462 58.200 0.150 0.000 0.913 254 S CB 1.722 64.955 63.200 0.055 0.000 1.085 254 S HN 0.216 nan 8.310 nan 0.000 0.480 255 L N 2.466 123.543 121.223 -0.243 0.000 2.461 255 L HA 0.276 4.682 4.340 0.111 0.000 0.272 255 L C 0.755 177.528 176.870 -0.162 0.000 1.197 255 L CA 0.281 54.891 54.840 -0.383 0.000 0.836 255 L CB 0.142 41.963 42.059 -0.397 0.000 1.105 255 L HN 0.757 nan 8.230 nan 0.000 0.477 256 E N 1.422 121.542 120.200 -0.133 0.000 2.359 256 E HA 0.706 5.122 4.350 0.111 0.000 0.266 256 E C 0.207 176.768 176.600 -0.064 0.000 0.920 256 E CA -0.442 55.918 56.400 -0.067 0.000 0.788 256 E CB 1.894 31.576 29.700 -0.030 0.000 1.279 256 E HN 0.669 nan 8.360 nan 0.000 0.438 257 G N 1.233 110.007 108.800 -0.043 0.000 2.547 257 G HA2 -0.236 3.791 3.960 0.111 0.000 0.271 257 G HA3 -0.236 3.791 3.960 0.111 0.000 0.271 257 G C -0.459 174.414 174.900 -0.044 0.000 1.209 257 G CA 0.054 45.132 45.100 -0.037 0.000 0.959 257 G HN 0.767 nan 8.290 nan 0.000 0.563 258 S N -0.274 115.401 115.700 -0.041 0.000 2.542 258 S HA 0.779 5.315 4.470 0.111 0.000 0.293 258 S C 0.422 174.994 174.600 -0.046 0.000 1.089 258 S CA 0.246 58.421 58.200 -0.042 0.000 0.961 258 S CB 1.811 64.993 63.200 -0.030 0.000 1.062 258 S HN 1.940 nan 8.310 nan 0.000 0.483 259 A N 1.755 124.546 122.820 -0.048 0.000 2.477 259 A HA 0.543 4.929 4.320 0.111 0.000 0.246 259 A C -0.369 177.193 177.584 -0.037 0.000 1.078 259 A CA -0.185 51.824 52.037 -0.047 0.000 0.770 259 A CB -0.074 18.897 19.000 -0.047 0.000 1.011 259 A HN 0.629 nan 8.150 nan 0.000 0.494 260 V N 3.111 123.002 119.914 -0.037 0.000 2.448 260 V HA 0.259 4.446 4.120 0.111 0.000 0.295 260 V C 0.305 176.379 176.094 -0.034 0.000 1.025 260 V CA -0.656 61.625 62.300 -0.031 0.000 0.859 260 V CB 1.487 33.292 31.823 -0.029 0.000 0.988 260 V HN 1.042 nan 8.190 nan 0.000 0.431 261 E N 4.399 124.585 120.200 -0.023 0.000 2.344 261 E HA 0.181 4.598 4.350 0.111 0.000 0.270 261 E C -0.450 176.142 176.600 -0.014 0.000 1.021 261 E CA -0.596 55.794 56.400 -0.016 0.000 0.887 261 E CB 0.681 30.382 29.700 0.001 0.000 0.997 261 E HN 0.459 nan 8.360 nan 0.000 0.429 262 I N 4.618 125.174 120.570 -0.022 0.000 2.556 262 I HA -0.056 4.180 4.170 0.111 0.000 0.284 262 I C 1.480 177.620 176.117 0.040 0.000 1.114 262 I CA 0.642 61.913 61.300 -0.049 0.000 1.418 262 I CB 0.837 38.763 38.000 -0.125 0.000 1.394 262 I HN 0.729 nan 8.210 nan 0.000 0.552 263 T N 2.562 117.115 114.554 -0.002 0.000 3.003 263 T HA 0.236 4.652 4.350 0.111 0.000 0.261 263 T C 0.267 175.027 174.700 0.101 0.000 1.003 263 T CA -0.273 61.889 62.100 0.103 0.000 0.917 263 T CB 0.312 69.212 68.868 0.055 0.000 1.084 263 T HN 0.710 nan 8.240 nan 0.000 0.522 264 K N -0.085 120.215 120.400 -0.166 0.000 2.607 264 K HA 0.494 4.881 4.320 0.111 0.000 0.287 264 K C -0.050 176.290 176.600 -0.435 0.000 0.996 264 K CA -1.007 55.162 56.287 -0.197 0.000 0.876 264 K CB 0.654 33.123 32.500 -0.052 0.000 1.496 264 K HN -0.096 nan 8.250 nan 0.000 0.415 265 L N 0.530 121.569 121.223 -0.307 0.000 2.079 265 L HA -0.183 4.223 4.340 0.111 0.000 0.210 265 L C 1.516 178.286 176.870 -0.167 0.000 1.081 265 L CA 1.472 56.160 54.840 -0.252 0.000 0.752 265 L CB -0.418 41.588 42.059 -0.088 0.000 0.896 265 L HN 0.769 nan 8.230 nan 0.000 0.433 266 D N 0.061 120.394 120.400 -0.112 0.000 2.221 266 D HA -0.184 4.523 4.640 0.111 0.000 0.204 266 D C 2.031 178.280 176.300 -0.085 0.000 0.982 266 D CA 1.133 55.088 54.000 -0.076 0.000 0.857 266 D CB 0.075 40.845 40.800 -0.049 0.000 0.934 266 D HN 0.474 nan 8.370 nan 0.000 0.475 267 E N -0.024 120.103 120.200 -0.121 0.000 2.152 267 E HA -0.050 4.366 4.350 0.111 0.000 0.192 267 E C 2.313 178.846 176.600 -0.111 0.000 0.983 267 E CA 0.226 56.561 56.400 -0.109 0.000 0.818 267 E CB 0.165 29.796 29.700 -0.116 0.000 0.758 267 E HN 0.320 nan 8.360 nan 0.000 0.467 268 I N 1.333 121.810 120.570 -0.155 0.000 2.179 268 I HA -0.297 3.940 4.170 0.111 0.000 0.242 268 I C 2.151 178.236 176.117 -0.053 0.000 1.088 268 I CA 1.307 62.542 61.300 -0.108 0.000 1.357 268 I CB -0.233 37.693 38.000 -0.123 0.000 1.051 268 I HN 0.007 nan 8.210 nan 0.000 0.409 269 K N 0.851 121.217 120.400 -0.055 0.000 2.097 269 K HA -0.151 4.236 4.320 0.111 0.000 0.206 269 K C 1.780 178.367 176.600 -0.020 0.000 1.049 269 K CA 1.644 57.914 56.287 -0.028 0.000 0.933 269 K CB -0.359 32.124 32.500 -0.029 0.000 0.717 269 K HN 0.411 nan 8.250 nan 0.000 0.442 270 N N 0.651 119.334 118.700 -0.029 0.000 2.149 270 N HA -0.165 4.641 4.740 0.111 0.000 0.188 270 N C 1.757 177.262 175.510 -0.009 0.000 1.019 270 N CA 0.808 53.847 53.050 -0.019 0.000 0.857 270 N CB -0.105 38.367 38.487 -0.025 0.000 0.997 270 N HN 0.194 nan 8.380 nan 0.000 0.426 271 A N 0.660 123.474 122.820 -0.010 0.000 2.067 271 A HA 0.005 4.391 4.320 0.111 0.000 0.219 271 A C 1.821 179.419 177.584 0.022 0.000 1.158 271 A CA 0.799 52.841 52.037 0.008 0.000 0.661 271 A CB -0.246 18.758 19.000 0.007 0.000 0.801 271 A HN 0.208 nan 8.150 nan 0.000 0.452 272 L N -0.840 120.393 121.223 0.016 0.000 2.592 272 L HA 0.090 4.496 4.340 0.111 0.000 0.227 272 L C 0.755 177.635 176.870 0.016 0.000 1.127 272 L CA -0.074 54.779 54.840 0.023 0.000 0.884 272 L CB -0.148 41.923 42.059 0.021 0.000 1.065 272 L HN 0.228 nan 8.230 nan 0.000 0.457 273 K N 0.000 120.407 120.400 0.011 0.000 2.780 273 K HA 0.000 4.386 4.320 0.111 0.000 0.191 273 K CA 0.000 56.292 56.287 0.008 0.000 0.838 273 K CB 0.000 32.503 32.500 0.004 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543