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 3mjl_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 DYLN 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 56.163 56.100 0.105 0.000 0.921 6 R CB 0.000 30.432 30.300 0.220 0.000 0.687 7 T N 3.705 118.271 114.554 0.020 0.000 2.845 7 T HA 0.614 5.007 4.350 0.072 0.000 0.288 7 T C 0.593 175.261 174.700 -0.054 0.000 0.980 7 T CA -0.257 61.829 62.100 -0.024 0.000 1.071 7 T CB 0.839 69.712 68.868 0.008 0.000 0.941 7 T HN 0.278 nan 8.240 nan 0.000 0.487 8 I N 1.281 121.773 120.570 -0.129 0.000 2.603 8 I HA 0.625 4.838 4.170 0.072 0.000 0.300 8 I C 0.613 176.706 176.117 -0.039 0.000 1.017 8 I CA -1.170 60.024 61.300 -0.176 0.000 1.098 8 I CB 2.040 39.752 38.000 -0.480 0.000 1.279 8 I HN 0.707 nan 8.210 nan 0.000 0.437 9 G N 5.783 114.577 108.800 -0.011 0.000 2.588 9 G HA2 0.633 4.636 3.960 0.072 0.000 0.312 9 G HA3 0.633 4.636 3.960 0.072 0.000 0.312 9 G C -0.883 174.035 174.900 0.031 0.000 1.257 9 G CA -0.289 44.858 45.100 0.078 0.000 0.994 9 G HN 0.291 nan 8.290 nan 0.000 0.498 10 I N 2.585 123.237 120.570 0.136 0.000 2.371 10 I HA 0.340 4.553 4.170 0.072 0.000 0.290 10 I C 0.198 176.382 176.117 0.112 0.000 1.028 10 I CA -0.609 60.735 61.300 0.074 0.000 1.345 10 I CB 1.305 39.329 38.000 0.039 0.000 1.407 10 I HN 0.321 nan 8.210 nan 0.000 0.501 11 I N 6.170 126.772 120.570 0.054 0.000 2.448 11 I HA 0.388 4.601 4.170 0.072 0.000 0.281 11 I C 0.531 176.678 176.117 0.051 0.000 1.027 11 I CA -0.588 60.740 61.300 0.048 0.000 1.111 11 I CB 1.468 39.472 38.000 0.007 0.000 1.236 11 I HN 0.635 nan 8.210 nan 0.000 0.452 12 G N 4.380 113.206 108.800 0.043 0.000 2.390 12 G HA2 0.558 4.562 3.960 0.072 0.000 0.270 12 G HA3 0.558 4.562 3.960 0.072 0.000 0.270 12 G C -0.156 174.792 174.900 0.080 0.000 1.211 12 G CA -0.309 44.824 45.100 0.055 0.000 0.842 12 G HN 0.751 nan 8.290 nan 0.000 0.519 13 A N 4.328 127.251 122.820 0.172 0.000 2.978 13 A HA 0.643 5.007 4.320 0.072 0.000 0.341 13 A C -2.455 175.403 177.584 0.457 0.000 1.105 13 A CA -1.328 50.934 52.037 0.374 0.000 0.819 13 A CB 1.264 20.471 19.000 0.345 0.000 1.080 13 A HN 0.409 nan 8.150 nan 0.000 0.476 14 P HA 0.266 nan 4.420 nan 0.000 0.237 14 P C -0.912 176.674 177.300 0.477 0.000 1.788 14 P CA 0.339 63.649 63.100 0.351 0.000 1.061 14 P CB -0.680 31.159 31.700 0.231 0.000 1.967 15 F N 1.643 121.686 119.950 0.156 0.000 2.565 15 F HA 0.457 5.027 4.527 0.072 0.000 0.313 15 F C 0.810 176.597 175.800 -0.021 0.000 1.091 15 F CA -0.457 57.523 58.000 -0.033 0.000 0.915 15 F CB 2.191 40.955 39.000 -0.393 0.000 1.208 15 F HN 0.035 nan 8.300 nan 0.000 0.453 16 S N 2.211 117.422 115.700 -0.814 0.000 2.728 16 S HA 0.199 4.712 4.470 0.072 0.000 0.257 16 S C 0.756 174.974 174.600 -0.638 0.000 1.060 16 S CA -0.350 57.542 58.200 -0.514 0.000 1.126 16 S CB 0.016 63.040 63.200 -0.293 0.000 1.099 16 S HN 0.526 nan 8.310 nan 0.000 0.617 17 K N 1.904 121.587 120.400 -1.195 0.000 2.522 17 K HA 0.261 4.625 4.320 0.072 0.000 0.194 17 K C 1.477 177.990 176.600 -0.146 0.000 1.026 17 K CA 0.593 56.553 56.287 -0.544 0.000 1.119 17 K CB -0.353 31.902 32.500 -0.408 0.000 0.856 17 K HN 0.567 nan 8.250 nan 0.000 0.513 18 G N 1.019 109.788 108.800 -0.051 0.000 2.813 18 G HA2 -0.106 3.898 3.960 0.072 0.000 0.209 18 G HA3 -0.106 3.898 3.960 0.072 0.000 0.209 18 G C 0.426 175.274 174.900 -0.087 0.000 1.150 18 G CA 0.307 45.483 45.100 0.126 0.000 0.785 18 G HN 0.379 nan 8.290 nan 0.000 0.535 19 Q N -2.287 117.365 119.800 -0.246 0.000 2.685 19 Q HA 0.502 4.886 4.340 0.072 0.000 0.301 19 Q C -2.733 173.133 176.000 -0.224 0.000 0.924 19 Q CA -1.416 54.155 55.803 -0.387 0.000 0.755 19 Q CB 1.111 29.285 28.738 -0.941 0.000 1.470 19 Q HN -0.111 nan 8.270 nan 0.000 0.434 20 P HA 0.033 nan 4.420 nan 0.000 0.218 20 P C -0.634 176.611 177.300 -0.091 0.000 1.152 20 P CA 0.798 63.838 63.100 -0.099 0.000 0.826 20 P CB 0.283 31.948 31.700 -0.060 0.000 0.790 21 R N -0.264 120.183 120.500 -0.088 0.000 2.340 21 R HA 0.376 4.760 4.340 0.072 0.000 0.300 21 R C 1.660 177.920 176.300 -0.066 0.000 1.069 21 R CA 0.090 56.156 56.100 -0.057 0.000 0.984 21 R CB 0.325 30.607 30.300 -0.031 0.000 1.003 21 R HN 0.065 nan 8.270 nan 0.000 0.459 22 G N 1.897 110.665 108.800 -0.053 0.000 2.403 22 G HA2 -0.175 3.828 3.960 0.072 0.000 0.216 22 G HA3 -0.175 3.828 3.960 0.072 0.000 0.216 22 G C 1.267 176.143 174.900 -0.040 0.000 1.154 22 G CA 0.492 45.557 45.100 -0.058 0.000 0.784 22 G HN 0.731 nan 8.290 nan 0.000 0.538 23 G N 0.171 108.960 108.800 -0.018 0.000 2.708 23 G HA2 -0.016 3.987 3.960 0.072 0.000 0.210 23 G HA3 -0.016 3.987 3.960 0.072 0.000 0.210 23 G C 1.533 176.438 174.900 0.007 0.000 1.141 23 G CA 0.707 45.806 45.100 -0.002 0.000 0.788 23 G HN 0.360 nan 8.290 nan 0.000 0.531 24 V N 0.780 120.694 119.914 -0.000 0.000 2.759 24 V HA -0.111 4.053 4.120 0.072 0.000 0.256 24 V C 2.419 178.535 176.094 0.036 0.000 1.080 24 V CA 2.218 64.530 62.300 0.021 0.000 1.101 24 V CB -0.275 31.559 31.823 0.018 0.000 0.698 24 V HN 0.681 nan 8.190 nan 0.000 0.477 25 E N 0.152 120.364 120.200 0.019 0.000 2.333 25 E HA -0.163 4.230 4.350 0.072 0.000 0.198 25 E C 1.298 177.938 176.600 0.066 0.000 1.007 25 E CA 1.069 57.501 56.400 0.053 0.000 0.845 25 E CB -0.154 29.566 29.700 0.034 0.000 0.766 25 E HN 0.705 nan 8.360 nan 0.000 0.507 26 E N 0.801 121.029 120.200 0.046 0.000 2.444 26 E HA 0.068 4.461 4.350 0.072 0.000 0.191 26 E C 1.718 178.347 176.600 0.047 0.000 1.041 26 E CA 0.344 56.770 56.400 0.044 0.000 0.883 26 E CB 0.309 30.028 29.700 0.032 0.000 1.024 26 E HN 0.323 nan 8.360 nan 0.000 0.470 27 G N 3.196 112.030 108.800 0.056 0.000 2.491 27 G HA2 -0.239 3.764 3.960 0.072 0.000 0.218 27 G HA3 -0.239 3.764 3.960 0.072 0.000 0.218 27 G C -0.695 174.236 174.900 0.052 0.000 1.180 27 G CA 0.573 45.706 45.100 0.055 0.000 0.774 27 G HN 0.295 nan 8.290 nan 0.000 0.562 28 P HA -0.013 nan 4.420 nan 0.000 0.219 28 P C 1.916 179.238 177.300 0.037 0.000 1.146 28 P CA 1.441 64.572 63.100 0.053 0.000 0.808 28 P CB -0.141 31.597 31.700 0.064 0.000 0.779 29 T N -0.747 113.829 114.554 0.037 0.000 2.732 29 T HA -0.060 4.333 4.350 0.072 0.000 0.261 29 T C 1.745 176.459 174.700 0.023 0.000 1.040 29 T CA 1.401 63.517 62.100 0.027 0.000 1.145 29 T CB -0.805 68.079 68.868 0.027 0.000 0.866 29 T HN -0.106 nan 8.240 nan 0.000 0.427 30 V N 1.455 121.385 119.914 0.027 0.000 2.871 30 V HA 0.035 4.198 4.120 0.072 0.000 0.256 30 V C 2.370 178.477 176.094 0.023 0.000 1.082 30 V CA 0.905 63.219 62.300 0.024 0.000 1.105 30 V CB -0.787 31.052 31.823 0.026 0.000 0.713 30 V HN 0.391 nan 8.190 nan 0.000 0.473 31 L N -0.454 120.783 121.223 0.025 0.000 2.017 31 L HA -0.138 4.246 4.340 0.072 0.000 0.208 31 L C 2.859 179.737 176.870 0.014 0.000 1.073 31 L CA 1.629 56.481 54.840 0.020 0.000 0.745 31 L CB -0.612 41.460 42.059 0.021 0.000 0.894 31 L HN 0.184 nan 8.230 nan 0.000 0.432 32 R N 0.140 120.648 120.500 0.014 0.000 2.105 32 R HA -0.181 4.202 4.340 0.072 0.000 0.239 32 R C 2.325 178.628 176.300 0.005 0.000 1.135 32 R CA 1.269 57.373 56.100 0.007 0.000 0.967 32 R CB -0.239 30.065 30.300 0.007 0.000 0.861 32 R HN 0.344 nan 8.270 nan 0.000 0.442 33 K N 0.109 120.514 120.400 0.009 0.000 2.097 33 K HA -0.076 4.288 4.320 0.072 0.000 0.206 33 K C 1.739 178.344 176.600 0.008 0.000 1.049 33 K CA 1.241 57.533 56.287 0.008 0.000 0.933 33 K CB -0.020 32.487 32.500 0.011 0.000 0.717 33 K HN 0.116 nan 8.250 nan 0.000 0.442 34 A N 0.179 123.006 122.820 0.010 0.000 2.239 34 A HA 0.103 4.467 4.320 0.072 0.000 0.209 34 A C 1.100 178.688 177.584 0.007 0.000 1.171 34 A CA 0.960 53.004 52.037 0.011 0.000 0.768 34 A CB -0.418 18.591 19.000 0.016 0.000 0.790 34 A HN 0.456 nan 8.150 nan 0.000 0.478 35 G N -1.318 107.483 108.800 0.002 0.000 2.149 35 G HA2 -0.232 3.772 3.960 0.072 0.000 0.235 35 G HA3 -0.232 3.772 3.960 0.072 0.000 0.235 35 G C 0.638 175.534 174.900 -0.006 0.000 1.018 35 G CA 0.505 45.603 45.100 -0.003 0.000 0.728 35 G HN 0.905 nan 8.290 nan 0.000 0.508 36 L N 0.307 121.527 121.223 -0.005 0.000 1.971 36 L HA -0.006 4.377 4.340 0.072 0.000 0.215 36 L C 2.772 179.629 176.870 -0.021 0.000 1.072 36 L CA 2.893 57.729 54.840 -0.008 0.000 0.758 36 L CB -0.537 41.521 42.059 -0.002 0.000 0.889 36 L HN 0.468 nan 8.230 nan 0.000 0.433 37 L N -1.479 119.729 121.223 -0.026 0.000 2.201 37 L HA -0.093 4.290 4.340 0.072 0.000 0.212 37 L C 2.323 179.167 176.870 -0.043 0.000 1.105 37 L CA 0.889 55.703 54.840 -0.043 0.000 0.775 37 L CB -0.983 41.051 42.059 -0.041 0.000 0.913 37 L HN 0.222 nan 8.230 nan 0.000 0.440 38 E N 1.091 121.274 120.200 -0.030 0.000 2.106 38 E HA -0.136 4.258 4.350 0.072 0.000 0.192 38 E C 2.130 178.714 176.600 -0.026 0.000 0.984 38 E CA 0.981 57.365 56.400 -0.027 0.000 0.806 38 E CB -0.137 29.552 29.700 -0.018 0.000 0.750 38 E HN 0.399 nan 8.360 nan 0.000 0.458 39 K N 0.270 120.656 120.400 -0.022 0.000 2.148 39 K HA -0.048 4.315 4.320 0.072 0.000 0.204 39 K C 2.111 178.693 176.600 -0.030 0.000 1.050 39 K CA 0.740 57.015 56.287 -0.020 0.000 0.942 39 K CB -0.132 32.361 32.500 -0.013 0.000 0.724 39 K HN 0.129 nan 8.250 nan 0.000 0.446 40 L N 1.240 122.437 121.223 -0.044 0.000 2.027 40 L HA -0.198 4.185 4.340 0.072 0.000 0.206 40 L C 2.260 179.086 176.870 -0.072 0.000 1.074 40 L CA 1.448 56.245 54.840 -0.071 0.000 0.745 40 L CB -0.259 41.725 42.059 -0.126 0.000 0.898 40 L HN 0.132 nan 8.230 nan 0.000 0.433 41 K N -0.015 120.347 120.400 -0.063 0.000 2.057 41 K HA -0.212 4.151 4.320 0.072 0.000 0.207 41 K C 1.911 178.491 176.600 -0.034 0.000 1.049 41 K CA 1.498 57.755 56.287 -0.051 0.000 0.931 41 K CB -0.170 32.304 32.500 -0.044 0.000 0.714 41 K HN 0.346 nan 8.250 nan 0.000 0.440 42 E N 0.978 121.162 120.200 -0.027 0.000 2.130 42 E HA -0.192 4.201 4.350 0.072 0.000 0.196 42 E C 1.223 177.814 176.600 -0.014 0.000 0.998 42 E CA 0.974 57.365 56.400 -0.015 0.000 0.806 42 E CB 0.070 29.763 29.700 -0.011 0.000 0.738 42 E HN 0.287 nan 8.360 nan 0.000 0.459 43 Q N 0.146 119.931 119.800 -0.026 0.000 2.447 43 Q HA -0.063 4.320 4.340 0.072 0.000 0.180 43 Q C 0.662 176.645 176.000 -0.028 0.000 1.135 43 Q CA 0.292 56.075 55.803 -0.032 0.000 1.206 43 Q CB 0.414 29.126 28.738 -0.045 0.000 1.351 43 Q HN 0.126 nan 8.270 nan 0.000 0.646 44 E N -1.356 118.825 120.200 -0.032 0.000 2.438 44 E HA 0.090 4.484 4.350 0.072 0.000 0.192 44 E C -0.600 175.988 176.600 -0.021 0.000 1.110 44 E CA -0.165 56.226 56.400 -0.016 0.000 0.893 44 E CB -0.114 29.584 29.700 -0.003 0.000 0.990 44 E HN 0.156 nan 8.360 nan 0.000 0.490 45 C N 1.166 120.438 119.300 -0.047 0.000 2.391 45 C HA 0.367 4.870 4.460 0.072 0.000 0.339 45 C C -0.218 174.726 174.990 -0.077 0.000 1.205 45 C CA -1.079 57.892 59.018 -0.078 0.000 1.937 45 C CB 0.897 28.547 27.740 -0.152 0.000 2.341 45 C HN 0.373 nan 8.230 nan 0.000 0.516 46 D N 1.804 122.156 120.400 -0.080 0.000 2.443 46 D HA 0.456 5.140 4.640 0.072 0.000 0.221 46 D C -0.882 175.366 176.300 -0.087 0.000 1.097 46 D CA -0.000 53.961 54.000 -0.064 0.000 0.865 46 D CB 0.771 41.550 40.800 -0.035 0.000 1.034 46 D HN 0.280 nan 8.370 nan 0.000 0.511 47 V N 4.994 124.857 119.914 -0.085 0.000 2.409 47 V HA 0.419 4.582 4.120 0.072 0.000 0.291 47 V C -0.037 176.023 176.094 -0.057 0.000 1.020 47 V CA -0.828 61.418 62.300 -0.091 0.000 0.848 47 V CB 1.684 33.441 31.823 -0.110 0.000 0.990 47 V HN 0.309 nan 8.190 nan 0.000 0.430 48 K N 2.735 123.123 120.400 -0.020 0.000 2.450 48 K HA 0.416 4.780 4.320 0.072 0.000 0.257 48 K C -0.902 175.685 176.600 -0.021 0.000 0.953 48 K CA -0.654 55.599 56.287 -0.057 0.000 0.844 48 K CB 2.223 34.675 32.500 -0.081 0.000 1.103 48 K HN 0.712 nan 8.250 nan 0.000 0.429 49 D N 1.653 122.002 120.400 -0.084 0.000 2.312 49 D HA 0.051 4.734 4.640 0.072 0.000 0.252 49 D C -0.074 176.177 176.300 -0.081 0.000 1.150 49 D CA -0.086 53.902 54.000 -0.020 0.000 0.870 49 D CB 0.523 41.302 40.800 -0.036 0.000 1.153 49 D HN 0.370 nan 8.370 nan 0.000 0.457 50 Y N 2.310 122.586 120.300 -0.041 0.000 2.468 50 Y HA 0.311 4.904 4.550 0.072 0.000 0.268 50 Y C 1.486 177.358 175.900 -0.048 0.000 1.177 50 Y CA 0.647 58.723 58.100 -0.040 0.000 1.265 50 Y CB 0.208 38.647 38.460 -0.035 0.000 1.103 50 Y HN 0.693 nan 8.280 nan 0.000 0.522 51 G N 0.343 109.173 108.800 0.052 0.000 2.756 51 G HA2 -0.216 3.787 3.960 0.072 0.000 0.678 51 G HA3 -0.216 3.787 3.960 0.072 0.000 0.678 51 G C -1.358 173.541 174.900 -0.002 0.000 1.349 51 G CA -0.903 44.199 45.100 0.004 0.000 0.847 51 G HN 0.070 nan 8.290 nan 0.000 0.548 52 D N 0.590 120.969 120.400 -0.034 0.000 2.313 52 D HA 0.468 5.151 4.640 0.072 0.000 0.239 52 D C 1.094 177.299 176.300 -0.158 0.000 1.142 52 D CA -0.150 53.813 54.000 -0.061 0.000 0.847 52 D CB 0.922 41.698 40.800 -0.039 0.000 1.082 52 D HN 0.531 nan 8.370 nan 0.000 0.480 53 L N 4.747 125.812 121.223 -0.264 0.000 2.490 53 L HA 0.138 4.522 4.340 0.072 0.000 0.274 53 L C -1.733 174.716 176.870 -0.702 0.000 1.201 53 L CA -1.161 53.381 54.840 -0.498 0.000 0.869 53 L CB 0.226 41.891 42.059 -0.658 0.000 1.123 53 L HN 0.191 nan 8.230 nan 0.000 0.484 54 P HA 0.164 nan 4.420 nan 0.000 0.262 54 P C -0.892 176.251 177.300 -0.261 0.000 1.620 54 P CA -0.363 62.558 63.100 -0.299 0.000 1.089 54 P CB 0.055 31.664 31.700 -0.153 0.000 1.601 55 F N 2.530 122.504 119.950 0.039 0.000 2.434 55 F HA 0.403 4.974 4.527 0.072 0.000 0.358 55 F C 1.344 177.180 175.800 0.060 0.000 1.136 55 F CA -0.630 57.404 58.000 0.056 0.000 1.157 55 F CB 0.070 39.165 39.000 0.158 0.000 1.167 55 F HN 0.287 nan 8.300 nan 0.000 0.539 56 A N 2.592 125.535 122.820 0.205 0.000 2.322 56 A HA 0.302 4.666 4.320 0.072 0.000 0.269 56 A C 0.055 177.718 177.584 0.132 0.000 1.094 56 A CA -0.689 51.423 52.037 0.125 0.000 0.807 56 A CB 0.268 19.308 19.000 0.067 0.000 1.047 56 A HN 0.584 nan 8.150 nan 0.000 0.487 57 D N 0.357 120.814 120.400 0.096 0.000 2.443 57 D HA 0.174 4.858 4.640 0.072 0.000 0.239 57 D C -0.338 176.002 176.300 0.067 0.000 1.136 57 D CA 0.497 54.546 54.000 0.081 0.000 0.879 57 D CB 0.270 41.104 40.800 0.056 0.000 1.195 57 D HN 0.324 nan 8.370 nan 0.000 0.443 58 I N 4.984 125.594 120.570 0.066 0.000 2.555 58 I HA 0.145 4.358 4.170 0.072 0.000 0.275 58 I C -1.692 174.453 176.117 0.047 0.000 1.082 58 I CA -1.756 59.575 61.300 0.052 0.000 1.167 58 I CB 1.453 39.484 38.000 0.052 0.000 1.312 58 I HN 0.206 nan 8.210 nan 0.000 0.493 59 P HA -0.075 nan 4.420 nan 0.000 0.217 59 P C 0.277 177.598 177.300 0.035 0.000 1.150 59 P CA 1.206 64.326 63.100 0.033 0.000 0.832 59 P CB 0.172 31.889 31.700 0.028 0.000 0.787 60 N N 1.379 120.101 118.700 0.036 0.000 2.602 60 N HA 0.091 4.874 4.740 0.072 0.000 0.238 60 N C -0.672 174.868 175.510 0.049 0.000 1.084 60 N CA 0.194 53.268 53.050 0.040 0.000 0.952 60 N CB 0.217 38.726 38.487 0.036 0.000 1.244 60 N HN -0.015 nan 8.380 nan 0.000 0.512 61 D N 0.732 121.166 120.400 0.056 0.000 2.714 61 D HA 0.117 4.800 4.640 0.072 0.000 0.264 61 D C -0.716 175.633 176.300 0.080 0.000 1.231 61 D CA -0.155 53.888 54.000 0.072 0.000 0.802 61 D CB 0.463 41.307 40.800 0.073 0.000 1.319 61 D HN 0.034 nan 8.370 nan 0.000 0.528 62 S N 1.572 117.322 115.700 0.084 0.000 2.585 62 S HA 0.417 4.930 4.470 0.072 0.000 0.273 62 S C -2.143 172.528 174.600 0.118 0.000 1.339 62 S CA -0.755 57.496 58.200 0.085 0.000 1.028 62 S CB 0.911 64.156 63.200 0.076 0.000 0.906 62 S HN 0.315 nan 8.310 nan 0.000 0.528 63 P HA 0.029 nan 4.420 nan 0.000 0.267 63 P C -0.894 176.521 177.300 0.191 0.000 1.201 63 P CA 0.047 63.226 63.100 0.132 0.000 0.775 63 P CB 0.259 32.003 31.700 0.072 0.000 0.854 64 F N 3.387 123.383 119.950 0.077 0.000 2.332 64 F HA 0.233 4.803 4.527 0.072 0.000 0.368 64 F C 1.093 176.926 175.800 0.054 0.000 1.110 64 F CA 0.062 58.105 58.000 0.073 0.000 1.087 64 F CB -0.029 39.031 39.000 0.099 0.000 1.235 64 F HN 0.524 nan 8.300 nan 0.000 0.470 65 Q N 3.054 122.536 119.800 -0.529 0.000 1.881 65 Q HA -0.371 4.013 4.340 0.072 0.000 0.372 65 Q C 0.975 176.890 176.000 -0.142 0.000 0.737 65 Q CA 2.089 57.661 55.803 -0.384 0.000 0.914 65 Q CB -1.320 27.096 28.738 -0.536 0.000 2.970 65 Q HN 0.822 nan 8.270 nan 0.000 0.753 66 I N 0.927 121.443 120.570 -0.090 0.000 3.883 66 I HA 0.168 4.382 4.170 0.072 0.000 0.326 66 I C -0.077 176.062 176.117 0.037 0.000 1.283 66 I CA 0.109 61.398 61.300 -0.019 0.000 1.161 66 I CB 0.619 38.607 38.000 -0.020 0.000 1.012 66 I HN 0.141 nan 8.210 nan 0.000 0.421 67 V N 3.052 123.013 119.914 0.078 0.000 2.488 67 V HA 0.157 4.320 4.120 0.072 0.000 0.277 67 V C 0.153 176.349 176.094 0.169 0.000 1.046 67 V CA -0.268 62.124 62.300 0.153 0.000 0.986 67 V CB 0.968 32.940 31.823 0.247 0.000 0.989 67 V HN 0.215 nan 8.190 nan 0.000 0.475 68 K N 4.313 124.798 120.400 0.143 0.000 2.143 68 K HA 0.353 4.717 4.320 0.072 0.000 0.272 68 K C 0.447 177.138 176.600 0.150 0.000 1.001 68 K CA -0.552 55.809 56.287 0.122 0.000 0.915 68 K CB 0.478 33.024 32.500 0.077 0.000 1.047 68 K HN 0.724 nan 8.250 nan 0.000 0.458 69 N N 1.335 120.116 118.700 0.134 0.000 2.716 69 N HA -0.149 4.634 4.740 0.072 0.000 0.250 69 N C -1.976 173.651 175.510 0.195 0.000 1.033 69 N CA 0.450 53.584 53.050 0.139 0.000 0.727 69 N CB -1.041 37.511 38.487 0.108 0.000 0.950 69 N HN 0.548 nan 8.380 nan 0.000 0.541 70 P HA -0.151 nan 4.420 nan 0.000 0.217 70 P C 1.234 178.623 177.300 0.148 0.000 1.151 70 P CA 1.248 64.555 63.100 0.345 0.000 0.828 70 P CB 0.129 32.063 31.700 0.389 0.000 0.788 71 R N -0.090 120.458 120.500 0.078 0.000 2.148 71 R HA 0.014 4.398 4.340 0.072 0.000 0.227 71 R C 2.596 178.858 176.300 -0.064 0.000 1.103 71 R CA 1.299 57.383 56.100 -0.026 0.000 0.983 71 R CB -0.723 29.587 30.300 0.016 0.000 0.874 71 R HN 0.200 nan 8.270 nan 0.000 0.451 72 S N 0.317 116.038 115.700 0.035 0.000 2.371 72 S HA -0.067 4.447 4.470 0.072 0.000 0.224 72 S C 2.103 176.702 174.600 -0.002 0.000 1.029 72 S CA 1.051 59.304 58.200 0.089 0.000 0.978 72 S CB -0.052 63.276 63.200 0.215 0.000 0.833 72 S HN 0.050 nan 8.310 nan 0.000 0.466 73 V N 1.915 121.876 119.914 0.078 0.000 2.358 73 V HA -0.103 4.061 4.120 0.072 0.000 0.246 73 V C 2.642 178.487 176.094 -0.414 0.000 1.047 73 V CA 1.829 64.102 62.300 -0.046 0.000 1.035 73 V CB -1.570 30.426 31.823 0.289 0.000 0.658 73 V HN 0.567 nan 8.190 nan 0.000 0.452 74 G N -0.143 108.226 108.800 -0.718 0.000 2.491 74 G HA2 -0.360 3.644 3.960 0.072 0.000 0.218 74 G HA3 -0.360 3.644 3.960 0.072 0.000 0.218 74 G C 1.645 176.285 174.900 -0.434 0.000 1.180 74 G CA 1.385 45.873 45.100 -1.020 0.000 0.774 74 G HN 0.460 nan 8.290 nan 0.000 0.562 75 K N 0.482 120.659 120.400 -0.372 0.000 2.155 75 K HA 0.241 4.604 4.320 0.072 0.000 0.203 75 K C 2.719 179.099 176.600 -0.366 0.000 1.052 75 K CA 1.167 57.255 56.287 -0.332 0.000 0.948 75 K CB -0.322 32.062 32.500 -0.194 0.000 0.728 75 K HN 0.216 nan 8.250 nan 0.000 0.448 76 A N -0.417 122.095 122.820 -0.513 0.000 1.969 76 A HA -0.082 4.281 4.320 0.072 0.000 0.218 76 A C 2.156 179.451 177.584 -0.482 0.000 1.169 76 A CA 1.861 53.470 52.037 -0.713 0.000 0.635 76 A CB -0.520 17.372 19.000 -1.846 0.000 0.810 76 A HN 0.265 nan 8.150 nan 0.000 0.445 77 S N -1.034 114.419 115.700 -0.412 0.000 2.414 77 S HA -0.090 4.424 4.470 0.072 0.000 0.227 77 S C 1.904 176.282 174.600 -0.370 0.000 1.022 77 S CA 1.082 59.185 58.200 -0.162 0.000 0.958 77 S CB -0.136 63.148 63.200 0.140 0.000 0.797 77 S HN 0.740 nan 8.310 nan 0.000 0.493 78 E N 1.313 121.041 120.200 -0.788 0.000 2.038 78 E HA -0.236 4.157 4.350 0.072 0.000 0.195 78 E C 2.104 178.315 176.600 -0.649 0.000 1.000 78 E CA 1.405 56.989 56.400 -1.361 0.000 0.803 78 E CB -0.114 28.820 29.700 -1.277 0.000 0.750 78 E HN 0.536 nan 8.360 nan 0.000 0.448 79 Q N 0.005 119.589 119.800 -0.362 0.000 2.014 79 Q HA -0.222 4.161 4.340 0.072 0.000 0.207 79 Q C 2.450 178.392 176.000 -0.096 0.000 0.993 79 Q CA 1.652 57.363 55.803 -0.154 0.000 0.850 79 Q CB -0.381 28.372 28.738 0.025 0.000 0.916 79 Q HN 0.321 nan 8.270 nan 0.000 0.417 80 L N 0.781 121.989 121.223 -0.024 0.000 2.131 80 L HA -0.103 4.280 4.340 0.072 0.000 0.210 80 L C 2.153 179.016 176.870 -0.012 0.000 1.092 80 L CA 2.006 56.865 54.840 0.031 0.000 0.759 80 L CB -0.812 41.308 42.059 0.101 0.000 0.903 80 L HN 0.149 nan 8.230 nan 0.000 0.435 81 A N -0.210 122.565 122.820 -0.075 0.000 1.877 81 A HA -0.075 4.289 4.320 0.072 0.000 0.216 81 A C 2.401 179.964 177.584 -0.034 0.000 1.186 81 A CA 1.609 53.633 52.037 -0.021 0.000 0.620 81 A CB -1.674 17.299 19.000 -0.045 0.000 0.822 81 A HN 0.527 nan 8.150 nan 0.000 0.443 82 G N 0.165 108.904 108.800 -0.102 0.000 2.529 82 G HA2 -0.305 3.699 3.960 0.072 0.000 0.219 82 G HA3 -0.305 3.699 3.960 0.072 0.000 0.219 82 G C 1.574 176.446 174.900 -0.046 0.000 1.177 82 G CA 1.370 46.426 45.100 -0.073 0.000 0.773 82 G HN 0.486 nan 8.290 nan 0.000 0.573 83 K N 0.318 120.688 120.400 -0.050 0.000 2.103 83 K HA 0.107 4.470 4.320 0.072 0.000 0.204 83 K C 2.595 179.134 176.600 -0.103 0.000 1.052 83 K CA 0.544 56.795 56.287 -0.060 0.000 0.945 83 K CB -1.138 31.331 32.500 -0.051 0.000 0.722 83 K HN 0.294 nan 8.250 nan 0.000 0.443 84 V N 2.166 122.043 119.914 -0.062 0.000 2.332 84 V HA -0.241 3.922 4.120 0.072 0.000 0.248 84 V C 2.514 178.583 176.094 -0.040 0.000 1.055 84 V CA 2.026 64.290 62.300 -0.060 0.000 1.038 84 V CB -0.871 30.969 31.823 0.028 0.000 0.651 84 V HN 0.305 nan 8.190 nan 0.000 0.450 85 A N -0.477 122.344 122.820 0.003 0.000 1.940 85 A HA -0.259 4.104 4.320 0.072 0.000 0.219 85 A C 2.170 179.747 177.584 -0.012 0.000 1.176 85 A CA 2.031 54.080 52.037 0.020 0.000 0.631 85 A CB -0.507 18.510 19.000 0.028 0.000 0.814 85 A HN 0.523 nan 8.150 nan 0.000 0.446 86 E N 0.147 120.325 120.200 -0.037 0.000 2.023 86 E HA -0.141 4.253 4.350 0.072 0.000 0.196 86 E C 2.016 178.568 176.600 -0.080 0.000 1.003 86 E CA 1.741 58.120 56.400 -0.034 0.000 0.809 86 E CB -0.622 29.068 29.700 -0.016 0.000 0.755 86 E HN 0.290 nan 8.360 nan 0.000 0.449 87 V N 1.306 121.070 119.914 -0.251 0.000 2.332 87 V HA -0.250 3.913 4.120 0.072 0.000 0.248 87 V C 2.319 178.350 176.094 -0.105 0.000 1.055 87 V CA 1.943 64.026 62.300 -0.361 0.000 1.038 87 V CB -0.571 30.897 31.823 -0.592 0.000 0.651 87 V HN 0.140 nan 8.190 nan 0.000 0.450 88 K N 0.619 120.993 120.400 -0.043 0.000 2.057 88 K HA -0.130 4.233 4.320 0.072 0.000 0.207 88 K C 2.069 178.717 176.600 0.080 0.000 1.049 88 K CA 1.326 57.656 56.287 0.073 0.000 0.931 88 K CB -0.468 32.128 32.500 0.159 0.000 0.714 88 K HN 0.392 nan 8.250 nan 0.000 0.440 89 K N 0.716 121.136 120.400 0.033 0.000 2.442 89 K HA -0.035 4.329 4.320 0.072 0.000 0.198 89 K C 0.849 177.477 176.600 0.046 0.000 1.042 89 K CA 0.497 56.800 56.287 0.027 0.000 0.958 89 K CB 0.090 32.598 32.500 0.013 0.000 0.766 89 K HN 0.031 nan 8.250 nan 0.000 0.474 90 N N -0.168 118.567 118.700 0.057 0.000 2.235 90 N HA 0.050 4.833 4.740 0.072 0.000 0.209 90 N C -0.100 175.457 175.510 0.078 0.000 1.122 90 N CA 0.514 53.612 53.050 0.081 0.000 0.845 90 N CB 1.192 39.764 38.487 0.141 0.000 1.004 90 N HN 0.225 nan 8.380 nan 0.000 0.499 91 G N 1.326 110.173 108.800 0.079 0.000 2.298 91 G HA2 -0.301 3.703 3.960 0.072 0.000 0.287 91 G HA3 -0.301 3.703 3.960 0.072 0.000 0.287 91 G C -0.185 174.756 174.900 0.068 0.000 1.075 91 G CA 0.062 45.212 45.100 0.083 0.000 0.960 91 G HN 0.340 nan 8.290 nan 0.000 0.502 92 R N -1.302 119.233 120.500 0.058 0.000 2.740 92 R HA 0.577 4.960 4.340 0.072 0.000 0.273 92 R C 0.078 176.385 176.300 0.013 0.000 0.998 92 R CA -1.242 54.880 56.100 0.036 0.000 0.900 92 R CB 1.549 31.876 30.300 0.045 0.000 1.223 92 R HN 0.171 nan 8.270 nan 0.000 0.466 93 I N 2.142 122.725 120.570 0.022 0.000 2.517 93 I HA -0.006 4.207 4.170 0.072 0.000 0.285 93 I C 0.629 176.734 176.117 -0.020 0.000 1.106 93 I CA 0.241 61.558 61.300 0.027 0.000 1.402 93 I CB 0.870 38.979 38.000 0.181 0.000 1.399 93 I HN 0.602 nan 8.210 nan 0.000 0.535 94 S N 7.559 123.202 115.700 -0.094 0.000 2.528 94 S HA 0.396 4.909 4.470 0.072 0.000 0.277 94 S C -0.414 174.163 174.600 -0.038 0.000 1.297 94 S CA -0.795 57.342 58.200 -0.105 0.000 1.052 94 S CB 1.191 64.305 63.200 -0.143 0.000 0.917 94 S HN 0.572 nan 8.310 nan 0.000 0.492 95 L N 4.203 125.422 121.223 -0.007 0.000 2.337 95 L HA 0.426 4.810 4.340 0.072 0.000 0.269 95 L C -1.164 175.722 176.870 0.027 0.000 1.018 95 L CA -0.751 54.116 54.840 0.046 0.000 0.876 95 L CB 1.182 43.288 42.059 0.078 0.000 1.236 95 L HN 0.601 nan 8.230 nan 0.000 0.436 96 V N 5.913 125.843 119.914 0.026 0.000 2.385 96 V HA 0.254 4.417 4.120 0.072 0.000 0.269 96 V C 0.370 176.498 176.094 0.058 0.000 1.043 96 V CA -0.302 62.030 62.300 0.052 0.000 0.906 96 V CB 1.439 33.310 31.823 0.081 0.000 0.995 96 V HN 0.536 nan 8.190 nan 0.000 0.467 97 L N 5.446 126.708 121.223 0.065 0.000 2.265 97 L HA 0.608 4.991 4.340 0.072 0.000 0.288 97 L C 0.976 177.902 176.870 0.093 0.000 1.058 97 L CA 0.034 54.912 54.840 0.064 0.000 0.809 97 L CB 0.990 43.081 42.059 0.054 0.000 1.179 97 L HN 0.729 nan 8.230 nan 0.000 0.429 98 G N 1.294 110.145 108.800 0.085 0.000 2.531 98 G HA2 0.686 4.690 3.960 0.072 0.000 0.313 98 G HA3 0.686 4.690 3.960 0.072 0.000 0.313 98 G C -0.101 174.865 174.900 0.111 0.000 1.238 98 G CA -0.196 44.975 45.100 0.118 0.000 0.994 98 G HN 0.921 nan 8.290 nan 0.000 0.493 99 G N -0.661 108.215 108.800 0.127 0.000 2.705 99 G HA2 0.255 4.258 3.960 0.072 0.000 0.686 99 G HA3 0.255 4.258 3.960 0.072 0.000 0.686 99 G C -0.341 174.652 174.900 0.155 0.000 1.285 99 G CA 0.171 45.373 45.100 0.169 0.000 0.800 99 G HN 1.269 nan 8.290 nan 0.000 0.611 100 D N -1.031 119.480 120.400 0.185 0.000 2.377 100 D HA 0.380 5.063 4.640 0.072 0.000 0.245 100 D C 1.134 177.618 176.300 0.306 0.000 1.196 100 D CA -0.240 53.889 54.000 0.215 0.000 0.962 100 D CB 0.576 41.476 40.800 0.167 0.000 1.127 100 D HN 0.609 nan 8.370 nan 0.000 0.471 101 H N -1.324 117.904 119.070 0.264 0.000 2.559 101 H HA -0.066 4.533 4.556 0.072 0.000 0.273 101 H C 1.698 177.200 175.328 0.290 0.000 1.000 101 H CA 0.458 56.650 56.048 0.239 0.000 1.195 101 H CB 0.347 30.251 29.762 0.236 0.000 1.368 101 H HN 0.493 nan 8.280 nan 0.000 0.592 102 S N 0.125 116.082 115.700 0.428 0.000 2.440 102 S HA -0.146 4.367 4.470 0.072 0.000 0.238 102 S C 1.841 176.596 174.600 0.259 0.000 1.010 102 S CA 0.770 59.167 58.200 0.329 0.000 0.972 102 S CB -0.412 62.987 63.200 0.331 0.000 0.774 102 S HN 0.426 nan 8.310 nan 0.000 0.501 103 L N 1.057 122.432 121.223 0.253 0.000 2.456 103 L HA 0.118 4.502 4.340 0.072 0.000 0.224 103 L C 2.942 179.949 176.870 0.229 0.000 1.148 103 L CA 0.654 55.596 54.840 0.171 0.000 0.825 103 L CB -0.702 41.451 42.059 0.156 0.000 0.937 103 L HN 0.448 nan 8.230 nan 0.000 0.450 104 A N 0.719 123.722 122.820 0.304 0.000 1.940 104 A HA -0.214 4.150 4.320 0.072 0.000 0.219 104 A C 2.238 179.980 177.584 0.263 0.000 1.176 104 A CA 1.563 53.788 52.037 0.313 0.000 0.631 104 A CB -0.590 18.633 19.000 0.372 0.000 0.814 104 A HN 0.362 nan 8.150 nan 0.000 0.446 105 I N -0.425 120.295 120.570 0.250 0.000 2.113 105 I HA -0.322 3.891 4.170 0.072 0.000 0.242 105 I C 2.661 178.955 176.117 0.296 0.000 1.064 105 I CA 1.599 63.033 61.300 0.223 0.000 1.320 105 I CB -0.775 37.333 38.000 0.181 0.000 1.028 105 I HN 0.431 nan 8.210 nan 0.000 0.406 106 G N -0.990 107.996 108.800 0.310 0.000 2.403 106 G HA2 -0.206 3.797 3.960 0.072 0.000 0.216 106 G HA3 -0.206 3.797 3.960 0.072 0.000 0.216 106 G C 1.755 176.791 174.900 0.226 0.000 1.154 106 G CA 0.833 46.119 45.100 0.310 0.000 0.784 106 G HN 0.350 nan 8.290 nan 0.000 0.538 107 S N 0.053 115.881 115.700 0.213 0.000 2.355 107 S HA -0.007 4.507 4.470 0.072 0.000 0.222 107 S C 2.367 177.102 174.600 0.224 0.000 1.031 107 S CA 0.858 59.204 58.200 0.244 0.000 0.993 107 S CB -0.224 63.181 63.200 0.340 0.000 0.859 107 S HN 0.359 nan 8.310 nan 0.000 0.453 108 I N 0.705 121.317 120.570 0.070 0.000 2.353 108 I HA -0.093 4.121 4.170 0.072 0.000 0.248 108 I C 2.513 178.686 176.117 0.093 0.000 1.119 108 I CA 0.667 61.918 61.300 -0.082 0.000 1.417 108 I CB -0.472 37.416 38.000 -0.186 0.000 1.078 108 I HN 0.237 nan 8.210 nan 0.000 0.421 109 S N 1.095 116.890 115.700 0.158 0.000 2.359 109 S HA -0.190 4.323 4.470 0.072 0.000 0.222 109 S C 2.140 176.861 174.600 0.201 0.000 1.038 109 S CA 1.791 60.112 58.200 0.201 0.000 1.051 109 S CB -0.898 62.513 63.200 0.351 0.000 0.944 109 S HN 0.640 nan 8.310 nan 0.000 0.433 110 G N 0.159 109.083 108.800 0.207 0.000 2.402 110 G HA2 -0.239 3.765 3.960 0.072 0.000 0.216 110 G HA3 -0.239 3.765 3.960 0.072 0.000 0.216 110 G C 1.129 176.156 174.900 0.211 0.000 1.162 110 G CA 1.036 46.237 45.100 0.167 0.000 0.777 110 G HN 0.680 nan 8.290 nan 0.000 0.539 111 H N 0.615 119.766 119.070 0.134 0.000 2.319 111 H HA -0.096 4.503 4.556 0.072 0.000 0.297 111 H C 2.745 178.169 175.328 0.160 0.000 1.097 111 H CA 1.056 57.211 56.048 0.178 0.000 1.285 111 H CB 0.106 30.016 29.762 0.247 0.000 1.368 111 H HN 0.367 nan 8.280 nan 0.000 0.495 112 A N 0.834 123.740 122.820 0.144 0.000 2.066 112 A HA -0.082 4.281 4.320 0.072 0.000 0.218 112 A C 2.355 179.969 177.584 0.050 0.000 1.157 112 A CA 0.706 52.767 52.037 0.040 0.000 0.670 112 A CB -0.281 18.729 19.000 0.017 0.000 0.804 112 A HN 0.443 nan 8.150 nan 0.000 0.453 113 R N -0.527 120.017 120.500 0.074 0.000 2.105 113 R HA -0.113 4.271 4.340 0.072 0.000 0.239 113 R C 1.758 178.052 176.300 -0.010 0.000 1.135 113 R CA 1.701 57.827 56.100 0.043 0.000 0.967 113 R CB -0.404 29.932 30.300 0.060 0.000 0.861 113 R HN 0.439 nan 8.270 nan 0.000 0.442 114 V N -0.719 119.175 119.914 -0.034 0.000 2.825 114 V HA -0.046 4.117 4.120 0.072 0.000 0.246 114 V C 0.737 176.572 176.094 -0.431 0.000 1.068 114 V CA 1.009 63.176 62.300 -0.222 0.000 1.088 114 V CB -0.193 31.486 31.823 -0.241 0.000 0.733 114 V HN 0.319 nan 8.190 nan 0.000 0.468 115 H N 0.462 119.563 119.070 0.053 0.000 2.379 115 H HA 0.259 4.858 4.556 0.073 0.000 0.229 115 H C -1.887 173.400 175.328 -0.069 0.000 1.423 115 H CA -1.650 54.394 56.048 -0.006 0.000 1.375 115 H CB 0.809 30.565 29.762 -0.009 0.000 1.592 115 H HN 0.274 nan 8.280 nan 0.000 0.507 116 P HA -0.150 nan 4.420 nan 0.000 0.222 116 P C 0.850 178.151 177.300 0.001 0.000 1.142 116 P CA 1.167 64.272 63.100 0.007 0.000 0.788 116 P CB 0.275 31.979 31.700 0.005 0.000 0.767 117 D N -0.544 119.867 120.400 0.018 0.000 2.325 117 D HA 0.016 4.700 4.640 0.072 0.000 0.225 117 D C 0.920 177.212 176.300 -0.014 0.000 1.096 117 D CA -0.421 53.581 54.000 0.005 0.000 0.844 117 D CB -1.052 39.758 40.800 0.017 0.000 0.925 117 D HN 0.175 nan 8.370 nan 0.000 0.513 118 L N -0.434 120.761 121.223 -0.047 0.000 2.483 118 L HA 0.555 4.939 4.340 0.072 0.000 0.275 118 L C 0.321 177.175 176.870 -0.026 0.000 1.220 118 L CA -0.027 54.763 54.840 -0.083 0.000 0.833 118 L CB 0.818 42.712 42.059 -0.275 0.000 1.102 118 L HN -0.052 nan 8.230 nan 0.000 0.490 119 G N 2.547 111.356 108.800 0.016 0.000 2.432 119 G HA2 0.633 4.636 3.960 0.072 0.000 0.331 119 G HA3 0.633 4.636 3.960 0.072 0.000 0.331 119 G C -1.291 173.674 174.900 0.108 0.000 1.170 119 G CA -0.717 44.416 45.100 0.055 0.000 0.943 119 G HN 0.675 nan 8.290 nan 0.000 0.483 120 V N 2.203 122.189 119.914 0.121 0.000 2.459 120 V HA 0.432 4.595 4.120 0.072 0.000 0.295 120 V C -0.102 176.097 176.094 0.176 0.000 1.029 120 V CA -0.592 61.818 62.300 0.184 0.000 0.874 120 V CB 1.471 33.400 31.823 0.177 0.000 0.985 120 V HN 0.579 nan 8.190 nan 0.000 0.438 121 I N 4.283 124.979 120.570 0.210 0.000 2.339 121 I HA 0.329 4.542 4.170 0.072 0.000 0.290 121 I C -0.801 175.472 176.117 0.259 0.000 0.994 121 I CA -0.279 61.137 61.300 0.194 0.000 1.191 121 I CB 1.422 39.511 38.000 0.149 0.000 1.343 121 I HN 0.652 nan 8.210 nan 0.000 0.458 122 W N 8.052 129.373 121.300 0.035 0.000 2.336 122 W HA 0.483 5.185 4.660 0.070 0.000 0.315 122 W C -1.644 174.952 176.519 0.128 0.000 1.016 122 W CA -0.551 56.847 57.345 0.090 0.000 1.318 122 W CB 1.562 31.011 29.460 -0.018 0.000 1.247 122 W HN 0.104 nan 8.180 nan 0.000 0.414 123 V N 7.106 127.027 119.914 0.010 0.000 2.364 123 V HA 0.342 4.505 4.120 0.072 0.000 0.272 123 V C -0.195 175.794 176.094 -0.174 0.000 1.036 123 V CA 0.230 62.442 62.300 -0.148 0.000 0.880 123 V CB 1.202 32.675 31.823 -0.582 0.000 0.991 123 V HN 0.466 nan 8.190 nan 0.000 0.460 124 D N 3.043 123.465 120.400 0.037 0.000 2.751 124 D HA 0.338 5.021 4.640 0.072 0.000 0.236 124 D C 0.392 176.733 176.300 0.067 0.000 1.196 124 D CA 0.038 54.117 54.000 0.133 0.000 0.741 124 D CB 2.279 43.360 40.800 0.468 0.000 1.474 124 D HN 0.422 nan 8.370 nan 0.000 0.452 125 A N 1.678 124.472 122.820 -0.043 0.000 2.066 125 A HA 0.059 4.423 4.320 0.072 0.000 0.218 125 A C 0.382 177.647 177.584 -0.532 0.000 1.157 125 A CA 1.218 53.070 52.037 -0.310 0.000 0.670 125 A CB -0.357 18.370 19.000 -0.456 0.000 0.804 125 A HN 0.558 nan 8.150 nan 0.000 0.453 126 H N -2.550 116.556 119.070 0.060 0.000 2.670 126 H HA 0.447 5.049 4.556 0.076 0.000 0.361 126 H C 1.183 176.486 175.328 -0.042 0.000 1.169 126 H CA 0.090 56.137 56.048 -0.003 0.000 1.198 126 H CB 1.195 30.964 29.762 0.012 0.000 1.700 126 H HN 0.104 nan 8.280 nan 0.000 0.542 127 T N -2.723 111.750 114.554 -0.135 0.000 3.057 127 T HA -0.003 4.391 4.350 0.072 0.000 0.254 127 T C 0.102 174.639 174.700 -0.272 0.000 1.094 127 T CA 0.260 62.053 62.100 -0.512 0.000 1.088 127 T CB -0.156 68.287 68.868 -0.708 0.000 0.934 127 T HN 0.654 nan 8.240 nan 0.000 0.497 128 D N 0.398 120.749 120.400 -0.081 0.000 2.737 128 D HA -0.149 4.534 4.640 0.072 0.000 0.233 128 D C 0.107 176.327 176.300 -0.133 0.000 1.155 128 D CA 0.375 54.343 54.000 -0.054 0.000 0.667 128 D CB -1.549 39.301 40.800 0.083 0.000 1.060 128 D HN 0.575 nan 8.370 nan 0.000 0.427 129 I N -0.882 119.610 120.570 -0.131 0.000 3.833 129 I HA 0.017 4.230 4.170 0.072 0.000 0.328 129 I C 0.365 176.434 176.117 -0.080 0.000 1.554 129 I CA -0.305 60.923 61.300 -0.118 0.000 1.116 129 I CB 0.109 38.035 38.000 -0.123 0.000 1.182 129 I HN -0.109 nan 8.210 nan 0.000 0.459 130 N N 2.032 120.701 118.700 -0.052 0.000 2.416 130 N HA 0.042 4.826 4.740 0.072 0.000 0.246 130 N C 0.219 175.695 175.510 -0.056 0.000 1.260 130 N CA 0.636 53.663 53.050 -0.038 0.000 0.897 130 N CB 0.988 39.469 38.487 -0.010 0.000 1.110 130 N HN 0.279 nan 8.380 nan 0.000 0.439 131 T N -1.198 113.310 114.554 -0.076 0.000 2.936 131 T HA 0.353 4.747 4.350 0.072 0.000 0.282 131 T C -1.844 172.807 174.700 -0.082 0.000 1.003 131 T CA -1.754 60.264 62.100 -0.137 0.000 1.005 131 T CB 1.742 70.516 68.868 -0.157 0.000 1.097 131 T HN 0.132 nan 8.240 nan 0.000 0.532 132 P HA -0.056 nan 4.420 nan 0.000 0.218 132 P C 1.170 178.465 177.300 -0.007 0.000 1.146 132 P CA 1.204 64.303 63.100 -0.002 0.000 0.820 132 P CB -0.136 31.582 31.700 0.030 0.000 0.778 133 L N -2.540 118.661 121.223 -0.038 0.000 2.554 133 L HA 0.108 4.491 4.340 0.072 0.000 0.225 133 L C 1.957 178.802 176.870 -0.041 0.000 1.104 133 L CA 1.255 56.072 54.840 -0.040 0.000 0.866 133 L CB -1.010 41.023 42.059 -0.044 0.000 1.047 133 L HN 0.052 nan 8.230 nan 0.000 0.468 134 T N -5.405 109.125 114.554 -0.041 0.000 3.001 134 T HA 0.015 4.409 4.350 0.072 0.000 0.251 134 T C 1.005 175.693 174.700 -0.020 0.000 1.040 134 T CA -0.040 62.039 62.100 -0.034 0.000 0.985 134 T CB -0.119 68.729 68.868 -0.033 0.000 1.011 134 T HN 0.055 nan 8.240 nan 0.000 0.509 135 T N 2.661 117.209 114.554 -0.009 0.000 2.940 135 T HA 0.227 4.620 4.350 0.072 0.000 0.309 135 T C 1.528 176.231 174.700 0.006 0.000 1.056 135 T CA 0.831 62.936 62.100 0.009 0.000 1.137 135 T CB 0.886 69.776 68.868 0.036 0.000 0.976 135 T HN 0.543 nan 8.240 nan 0.000 0.547 136 T N 0.300 114.860 114.554 0.009 0.000 3.023 136 T HA 0.053 4.446 4.350 0.072 0.000 0.249 136 T C 2.191 176.900 174.700 0.016 0.000 1.050 136 T CA 0.661 62.764 62.100 0.006 0.000 1.088 136 T CB -0.239 68.630 68.868 0.001 0.000 0.946 136 T HN 0.587 nan 8.240 nan 0.000 0.480 137 S N 0.913 116.632 115.700 0.030 0.000 2.439 137 S HA 0.407 4.921 4.470 0.072 0.000 0.224 137 S C 2.207 176.837 174.600 0.050 0.000 1.029 137 S CA 0.965 59.190 58.200 0.042 0.000 0.946 137 S CB -0.747 62.489 63.200 0.060 0.000 0.797 137 S HN 1.297 nan 8.310 nan 0.000 0.504 138 G N 1.461 110.298 108.800 0.062 0.000 2.217 138 G HA2 -0.226 3.778 3.960 0.072 0.000 0.246 138 G HA3 -0.226 3.778 3.960 0.072 0.000 0.246 138 G C -0.225 174.739 174.900 0.107 0.000 0.990 138 G CA 0.024 45.169 45.100 0.076 0.000 0.627 138 G HN 0.562 nan 8.290 nan 0.000 0.522 139 N N 0.754 119.527 118.700 0.121 0.000 2.442 139 N HA 0.382 5.165 4.740 0.072 0.000 0.265 139 N C 1.440 177.092 175.510 0.237 0.000 1.138 139 N CA -0.137 53.005 53.050 0.153 0.000 0.956 139 N CB 1.250 39.838 38.487 0.167 0.000 1.067 139 N HN 0.239 nan 8.380 nan 0.000 0.474 140 L N 1.595 122.949 121.223 0.219 0.000 2.465 140 L HA -0.102 4.281 4.340 0.072 0.000 0.224 140 L C 1.756 178.813 176.870 0.311 0.000 1.145 140 L CA 0.711 55.697 54.840 0.244 0.000 0.834 140 L CB -0.398 41.803 42.059 0.237 0.000 0.944 140 L HN 0.715 nan 8.230 nan 0.000 0.451 141 H N -3.083 116.082 119.070 0.158 0.000 2.556 141 H HA 0.112 4.712 4.556 0.073 0.000 0.268 141 H C 1.616 177.050 175.328 0.177 0.000 0.996 141 H CA 0.399 56.563 56.048 0.194 0.000 1.157 141 H CB 0.094 29.971 29.762 0.192 0.000 1.355 141 H HN 0.158 nan 8.280 nan 0.000 0.597 142 G N -0.093 108.759 108.800 0.087 0.000 3.228 142 G HA2 0.042 4.046 3.960 0.072 0.000 0.245 142 G HA3 0.042 4.046 3.960 0.072 0.000 0.245 142 G C 0.980 175.905 174.900 0.041 0.000 1.051 142 G CA -0.226 44.852 45.100 -0.037 0.000 0.809 142 G HN 0.418 nan 8.290 nan 0.000 0.531 143 Q N -0.175 119.695 119.800 0.116 0.000 2.211 143 Q HA 0.075 4.459 4.340 0.072 0.000 0.242 143 Q C -0.927 175.194 176.000 0.201 0.000 0.825 143 Q CA -0.448 55.444 55.803 0.148 0.000 0.951 143 Q CB 0.847 29.734 28.738 0.248 0.000 1.130 143 Q HN 0.291 nan 8.270 nan 0.000 0.496 144 P HA -0.125 nan 4.420 nan 0.000 0.218 144 P C 1.355 178.731 177.300 0.127 0.000 1.148 144 P CA 1.125 64.345 63.100 0.201 0.000 0.822 144 P CB 0.183 32.040 31.700 0.260 0.000 0.784 145 V N 1.321 121.187 119.914 -0.080 0.000 2.453 145 V HA -0.181 3.983 4.120 0.072 0.000 0.247 145 V C 3.017 179.057 176.094 -0.090 0.000 1.048 145 V CA 2.263 64.438 62.300 -0.208 0.000 1.049 145 V CB -1.628 29.920 31.823 -0.458 0.000 0.672 145 V HN 0.297 nan 8.190 nan 0.000 0.457 146 S N 0.103 115.763 115.700 -0.066 0.000 2.400 146 S HA -0.208 4.305 4.470 0.072 0.000 0.232 146 S C 1.871 176.362 174.600 -0.181 0.000 1.025 146 S CA 1.536 59.654 58.200 -0.136 0.000 0.993 146 S CB -0.752 62.332 63.200 -0.194 0.000 0.808 146 S HN 0.485 nan 8.310 nan 0.000 0.478 147 F N 1.301 121.171 119.950 -0.133 0.000 2.325 147 F HA 0.293 4.863 4.527 0.072 0.000 0.299 147 F C 2.032 177.758 175.800 -0.124 0.000 1.090 147 F CA 0.754 58.663 58.000 -0.152 0.000 1.392 147 F CB -0.181 38.716 39.000 -0.172 0.000 1.053 147 F HN 0.191 nan 8.300 nan 0.000 0.521 148 L N -0.686 120.577 121.223 0.067 0.000 2.477 148 L HA 0.081 4.464 4.340 0.072 0.000 0.220 148 L C 0.275 177.131 176.870 -0.023 0.000 1.106 148 L CA 0.116 54.969 54.840 0.023 0.000 0.851 148 L CB -0.072 42.005 42.059 0.029 0.000 0.994 148 L HN -0.055 nan 8.230 nan 0.000 0.462 149 L N 0.385 121.578 121.223 -0.050 0.000 2.265 149 L HA 0.139 4.522 4.340 0.072 0.000 0.288 149 L C 1.206 178.041 176.870 -0.059 0.000 1.058 149 L CA -0.179 54.626 54.840 -0.059 0.000 0.809 149 L CB 1.334 43.349 42.059 -0.074 0.000 1.179 149 L HN 0.013 nan 8.230 nan 0.000 0.429 150 K N 1.693 122.065 120.400 -0.046 0.000 2.113 150 K HA -0.213 4.150 4.320 0.072 0.000 0.208 150 K C 1.355 177.926 176.600 -0.049 0.000 1.047 150 K CA 1.652 57.913 56.287 -0.044 0.000 0.928 150 K CB 0.107 32.587 32.500 -0.033 0.000 0.716 150 K HN 0.534 nan 8.250 nan 0.000 0.446 151 E N 0.126 120.297 120.200 -0.049 0.000 2.338 151 E HA -0.108 4.286 4.350 0.072 0.000 0.197 151 E C 0.826 177.391 176.600 -0.058 0.000 1.007 151 E CA 0.541 56.911 56.400 -0.049 0.000 0.849 151 E CB 0.143 29.814 29.700 -0.048 0.000 0.774 151 E HN 0.039 nan 8.360 nan 0.000 0.506 152 L N 0.476 121.654 121.223 -0.074 0.000 2.628 152 L HA 0.143 4.527 4.340 0.072 0.000 0.229 152 L C 0.387 177.195 176.870 -0.104 0.000 1.137 152 L CA 0.215 55.000 54.840 -0.091 0.000 0.909 152 L CB -0.312 41.678 42.059 -0.115 0.000 1.137 152 L HN -0.100 nan 8.230 nan 0.000 0.470 153 K N 0.011 120.360 120.400 -0.086 0.000 2.453 153 K HA 0.250 4.614 4.320 0.072 0.000 0.280 153 K C 1.176 177.737 176.600 -0.066 0.000 1.045 153 K CA 1.039 57.279 56.287 -0.078 0.000 1.059 153 K CB 0.035 32.499 32.500 -0.059 0.000 0.901 153 K HN 0.359 nan 8.250 nan 0.000 0.475 154 G N 3.806 112.564 108.800 -0.071 0.000 2.238 154 G HA2 -0.185 3.818 3.960 0.072 0.000 0.217 154 G HA3 -0.185 3.818 3.960 0.072 0.000 0.217 154 G C 0.565 175.427 174.900 -0.064 0.000 0.996 154 G CA -0.168 44.899 45.100 -0.056 0.000 0.632 154 G HN 0.603 nan 8.290 nan 0.000 0.503 155 K N 0.036 120.384 120.400 -0.087 0.000 2.373 155 K HA 0.392 4.756 4.320 0.072 0.000 0.202 155 K C 0.185 176.701 176.600 -0.141 0.000 1.025 155 K CA -0.060 56.172 56.287 -0.092 0.000 1.115 155 K CB 1.064 33.516 32.500 -0.080 0.000 0.858 155 K HN 0.347 nan 8.250 nan 0.000 0.525 156 I N 3.516 123.977 120.570 -0.180 0.000 2.330 156 I HA 0.265 4.478 4.170 0.072 0.000 0.286 156 I C -2.221 173.793 176.117 -0.172 0.000 1.025 156 I CA -3.406 57.729 61.300 -0.275 0.000 1.197 156 I CB 0.513 38.247 38.000 -0.444 0.000 1.358 156 I HN -0.148 nan 8.210 nan 0.000 0.467 157 P HA 0.135 nan 4.420 nan 0.000 0.274 157 P C -0.621 176.643 177.300 -0.061 0.000 1.260 157 P CA -0.333 62.762 63.100 -0.007 0.000 0.793 157 P CB 0.606 32.398 31.700 0.155 0.000 1.048 158 D N 0.205 120.569 120.400 -0.061 0.000 2.383 158 D HA 0.123 4.806 4.640 0.072 0.000 0.245 158 D C -0.336 175.751 176.300 -0.356 0.000 1.263 158 D CA 0.092 54.018 54.000 -0.124 0.000 0.936 158 D CB -0.119 40.636 40.800 -0.074 0.000 1.053 158 D HN -0.048 nan 8.370 nan 0.000 0.507 159 V N 4.585 124.319 119.914 -0.300 0.000 2.488 159 V HA 0.170 4.333 4.120 0.072 0.000 0.277 159 V C -1.895 174.160 176.094 -0.065 0.000 1.046 159 V CA -1.569 60.493 62.300 -0.397 0.000 0.986 159 V CB 0.775 32.579 31.823 -0.030 0.000 0.989 159 V HN 0.298 nan 8.190 nan 0.000 0.475 160 P HA 0.271 nan 4.420 nan 0.000 0.268 160 P C 0.980 178.346 177.300 0.110 0.000 1.204 160 P CA 1.113 64.220 63.100 0.011 0.000 0.768 160 P CB 0.725 32.425 31.700 0.000 0.000 0.842 161 G N 1.328 110.151 108.800 0.037 0.000 2.194 161 G HA2 -0.279 3.724 3.960 0.072 0.000 0.236 161 G HA3 -0.279 3.724 3.960 0.072 0.000 0.236 161 G C 0.347 175.127 174.900 -0.200 0.000 0.987 161 G CA -0.317 44.705 45.100 -0.131 0.000 0.635 161 G HN 0.455 nan 8.290 nan 0.000 0.520 162 F N 1.489 121.480 119.950 0.069 0.000 2.724 162 F HA 0.297 4.867 4.527 0.072 0.000 0.310 162 F C 2.112 177.770 175.800 -0.237 0.000 1.107 162 F CA 0.649 58.584 58.000 -0.107 0.000 1.218 162 F CB 0.796 39.729 39.000 -0.112 0.000 1.042 162 F HN 0.240 nan 8.300 nan 0.000 0.540 163 S N 0.697 116.457 115.700 0.100 0.000 2.469 163 S HA -0.180 4.334 4.470 0.072 0.000 0.238 163 S C 1.729 176.359 174.600 0.051 0.000 0.998 163 S CA 0.795 59.030 58.200 0.057 0.000 0.957 163 S CB -0.768 62.482 63.200 0.084 0.000 0.764 163 S HN 0.662 nan 8.310 nan 0.000 0.514 164 W N 1.406 122.731 121.300 0.042 0.000 2.937 164 W HA 0.388 5.091 4.660 0.072 0.000 0.245 164 W C -0.330 176.223 176.519 0.056 0.000 1.306 164 W CA -0.556 56.807 57.345 0.029 0.000 1.470 164 W CB -0.930 28.527 29.460 -0.005 0.000 1.132 164 W HN 0.000 nan 8.180 nan 0.000 0.675 165 V N 2.663 122.147 119.914 -0.716 0.000 2.583 165 V HA 0.261 4.425 4.120 0.072 0.000 0.287 165 V C 0.147 176.091 176.094 -0.250 0.000 1.051 165 V CA 0.529 62.374 62.300 -0.757 0.000 1.010 165 V CB 1.314 32.687 31.823 -0.750 0.000 0.988 165 V HN -0.063 nan 8.190 nan 0.000 0.478 166 T N 6.453 120.918 114.554 -0.149 0.000 2.890 166 T HA 0.391 4.784 4.350 0.072 0.000 0.295 166 T C -2.622 172.050 174.700 -0.046 0.000 0.993 166 T CA -0.994 61.069 62.100 -0.061 0.000 0.979 166 T CB 1.652 70.515 68.868 -0.009 0.000 0.967 166 T HN 0.446 nan 8.240 nan 0.000 0.441 167 P HA 0.057 nan 4.420 nan 0.000 0.260 167 P C 0.578 177.868 177.300 -0.017 0.000 1.172 167 P CA -0.082 62.999 63.100 -0.031 0.000 0.760 167 P CB 0.071 31.745 31.700 -0.043 0.000 0.773 168 C N 2.586 121.881 119.300 -0.007 0.000 3.491 168 C HA 0.587 5.090 4.460 0.072 0.000 0.298 168 C C 0.497 175.481 174.990 -0.010 0.000 1.424 168 C CA -0.740 58.277 59.018 -0.001 0.000 1.772 168 C CB -1.584 26.166 27.740 0.016 0.000 2.447 168 C HN 0.575 nan 8.230 nan 0.000 0.670 169 I N -0.916 119.644 120.570 -0.016 0.000 2.686 169 I HA 0.777 4.991 4.170 0.072 0.000 0.295 169 I C -0.538 175.564 176.117 -0.025 0.000 1.114 169 I CA -0.437 60.851 61.300 -0.019 0.000 1.038 169 I CB 2.148 40.136 38.000 -0.019 0.000 1.238 169 I HN 0.003 nan 8.210 nan 0.000 0.420 170 S N 3.305 118.993 115.700 -0.021 0.000 2.654 170 S HA 0.635 5.149 4.470 0.072 0.000 0.283 170 S C 1.300 175.890 174.600 -0.017 0.000 1.180 170 S CA -0.287 57.900 58.200 -0.022 0.000 1.021 170 S CB 1.656 64.844 63.200 -0.020 0.000 1.018 170 S HN 0.998 nan 8.310 nan 0.000 0.532 171 A N 1.723 124.531 122.820 -0.019 0.000 1.971 171 A HA -0.264 4.100 4.320 0.072 0.000 0.222 171 A C 1.905 179.509 177.584 0.034 0.000 1.182 171 A CA 2.203 54.234 52.037 -0.009 0.000 0.649 171 A CB -0.941 18.050 19.000 -0.015 0.000 0.818 171 A HN 0.930 nan 8.150 nan 0.000 0.458 172 K N -0.906 119.519 120.400 0.042 0.000 2.486 172 K HA 0.032 4.396 4.320 0.072 0.000 0.194 172 K C -0.079 176.593 176.600 0.120 0.000 1.033 172 K CA 1.129 57.474 56.287 0.097 0.000 1.004 172 K CB 0.064 32.568 32.500 0.007 0.000 0.798 172 K HN 0.290 nan 8.250 nan 0.000 0.495 173 D N 0.943 121.384 120.400 0.068 0.000 2.388 173 D HA 0.157 4.840 4.640 0.072 0.000 0.221 173 D C -0.254 176.095 176.300 0.081 0.000 1.133 173 D CA 0.076 54.114 54.000 0.063 0.000 0.831 173 D CB 0.340 41.150 40.800 0.017 0.000 0.962 173 D HN 0.328 nan 8.370 nan 0.000 0.502 174 I N -0.057 120.560 120.570 0.078 0.000 2.730 174 I HA 0.340 4.554 4.170 0.072 0.000 0.298 174 I C -1.604 174.494 176.117 -0.032 0.000 1.089 174 I CA -0.793 60.503 61.300 -0.007 0.000 1.041 174 I CB 2.384 40.283 38.000 -0.169 0.000 1.235 174 I HN -0.388 nan 8.210 nan 0.000 0.423 175 V N 6.772 126.665 119.914 -0.036 0.000 2.588 175 V HA 0.419 4.582 4.120 0.072 0.000 0.304 175 V C -1.137 174.964 176.094 0.010 0.000 1.042 175 V CA -0.546 61.741 62.300 -0.022 0.000 0.877 175 V CB 1.590 33.469 31.823 0.092 0.000 0.996 175 V HN 0.540 nan 8.190 nan 0.000 0.425 176 Y N 4.472 124.878 120.300 0.176 0.000 2.308 176 Y HA 0.679 5.271 4.550 0.070 0.000 0.329 176 Y C 0.265 176.329 175.900 0.273 0.000 1.111 176 Y CA -0.640 57.596 58.100 0.227 0.000 1.179 176 Y CB 1.306 39.857 38.460 0.152 0.000 1.201 176 Y HN 0.423 nan 8.280 nan 0.000 0.483 177 I N 1.436 122.249 120.570 0.404 0.000 2.499 177 I HA 0.507 4.720 4.170 0.072 0.000 0.288 177 I C 0.462 176.695 176.117 0.194 0.000 1.048 177 I CA -0.606 60.870 61.300 0.293 0.000 1.062 177 I CB 2.122 40.236 38.000 0.189 0.000 1.238 177 I HN 0.790 nan 8.210 nan 0.000 0.426 178 G N 4.967 113.862 108.800 0.157 0.000 2.168 178 G HA2 -0.162 3.841 3.960 0.072 0.000 0.197 178 G HA3 -0.162 3.841 3.960 0.072 0.000 0.197 178 G C -0.032 174.891 174.900 0.038 0.000 0.997 178 G CA -0.707 44.439 45.100 0.077 0.000 0.658 178 G HN 0.448 nan 8.290 nan 0.000 0.513 179 L N 0.260 121.510 121.223 0.045 0.000 2.456 179 L HA 0.505 4.889 4.340 0.072 0.000 0.272 179 L C 1.705 178.535 176.870 -0.067 0.000 1.189 179 L CA 0.801 55.609 54.840 -0.054 0.000 0.846 179 L CB 0.549 42.541 42.059 -0.111 0.000 1.111 179 L HN 0.519 nan 8.230 nan 0.000 0.475 180 R N -0.292 120.129 120.500 -0.131 0.000 2.371 180 R HA 0.175 4.558 4.340 0.072 0.000 0.261 180 R C -0.711 175.511 176.300 -0.130 0.000 0.768 180 R CA -0.419 55.617 56.100 -0.106 0.000 0.992 180 R CB 0.246 30.503 30.300 -0.071 0.000 1.687 180 R HN 0.450 nan 8.270 nan 0.000 0.463 181 D N 1.567 121.855 120.400 -0.187 0.000 2.517 181 D HA 0.246 4.929 4.640 0.072 0.000 0.263 181 D C -1.343 174.935 176.300 -0.037 0.000 1.233 181 D CA -0.304 53.637 54.000 -0.098 0.000 0.849 181 D CB 1.713 42.483 40.800 -0.050 0.000 1.261 181 D HN 0.010 nan 8.370 nan 0.000 0.516 182 V N 2.896 122.762 119.914 -0.080 0.000 2.384 182 V HA 0.324 4.487 4.120 0.072 0.000 0.287 182 V C 0.420 176.476 176.094 -0.063 0.000 1.020 182 V CA -0.912 61.333 62.300 -0.091 0.000 0.850 182 V CB 1.716 33.445 31.823 -0.157 0.000 0.987 182 V HN 0.306 nan 8.190 nan 0.000 0.436 183 D N 6.196 126.575 120.400 -0.034 0.000 2.363 183 D HA 0.170 4.853 4.640 0.072 0.000 0.240 183 D C -1.480 174.814 176.300 -0.011 0.000 1.236 183 D CA -1.404 52.584 54.000 -0.021 0.000 0.927 183 D CB 0.990 41.783 40.800 -0.011 0.000 1.150 183 D HN 0.260 nan 8.370 nan 0.000 0.458 184 P HA 0.007 nan 4.420 nan 0.000 0.218 184 P C 1.315 178.659 177.300 0.075 0.000 1.152 184 P CA 0.980 64.098 63.100 0.029 0.000 0.826 184 P CB 0.213 31.914 31.700 0.002 0.000 0.790 185 G N 0.158 108.980 108.800 0.037 0.000 2.408 185 G HA2 -0.205 3.799 3.960 0.072 0.000 0.217 185 G HA3 -0.205 3.799 3.960 0.072 0.000 0.217 185 G C 1.442 176.392 174.900 0.083 0.000 1.150 185 G CA 0.416 45.549 45.100 0.056 0.000 0.776 185 G HN 0.254 nan 8.290 nan 0.000 0.542 186 E N -0.431 119.785 120.200 0.027 0.000 2.051 186 E HA -0.169 4.224 4.350 0.072 0.000 0.192 186 E C 2.135 178.721 176.600 -0.023 0.000 0.991 186 E CA 0.801 57.187 56.400 -0.023 0.000 0.799 186 E CB -0.323 29.334 29.700 -0.071 0.000 0.748 186 E HN 0.544 nan 8.360 nan 0.000 0.449 187 H N -0.364 118.650 119.070 -0.094 0.000 2.387 187 H HA -0.176 4.423 4.556 0.072 0.000 0.299 187 H C 2.081 177.374 175.328 -0.058 0.000 1.090 187 H CA 1.565 57.538 56.048 -0.126 0.000 1.332 187 H CB -0.006 29.691 29.762 -0.107 0.000 1.386 187 H HN 0.232 nan 8.280 nan 0.000 0.516 188 Y N 1.395 121.662 120.300 -0.056 0.000 2.128 188 Y HA -0.232 4.361 4.550 0.072 0.000 0.284 188 Y C 2.492 178.321 175.900 -0.117 0.000 1.154 188 Y CA 1.935 59.984 58.100 -0.085 0.000 1.149 188 Y CB -0.611 37.826 38.460 -0.038 0.000 0.976 188 Y HN 0.122 nan 8.280 nan 0.000 0.505 189 I N -0.321 120.196 120.570 -0.087 0.000 2.286 189 I HA -0.328 3.886 4.170 0.072 0.000 0.248 189 I C 2.451 178.429 176.117 -0.233 0.000 1.115 189 I CA 1.089 62.284 61.300 -0.175 0.000 1.392 189 I CB -0.478 37.492 38.000 -0.050 0.000 1.065 189 I HN 0.305 nan 8.210 nan 0.000 0.418 190 L N 0.597 121.678 121.223 -0.237 0.000 1.970 190 L HA -0.247 4.136 4.340 0.072 0.000 0.212 190 L C 2.705 179.456 176.870 -0.199 0.000 1.071 190 L CA 1.578 56.286 54.840 -0.221 0.000 0.751 190 L CB -0.523 41.309 42.059 -0.377 0.000 0.889 190 L HN 0.216 nan 8.230 nan 0.000 0.432 191 K N -0.959 119.253 120.400 -0.314 0.000 2.148 191 K HA -0.078 4.285 4.320 0.072 0.000 0.204 191 K C 2.010 178.452 176.600 -0.264 0.000 1.050 191 K CA 1.402 57.531 56.287 -0.263 0.000 0.942 191 K CB -0.396 31.911 32.500 -0.320 0.000 0.724 191 K HN 0.332 nan 8.250 nan 0.000 0.446 192 T N 1.843 116.157 114.554 -0.399 0.000 2.809 192 T HA 0.039 4.433 4.350 0.072 0.000 0.260 192 T C 1.714 176.276 174.700 -0.229 0.000 1.039 192 T CA 0.753 62.605 62.100 -0.414 0.000 1.141 192 T CB 0.040 68.442 68.868 -0.777 0.000 0.869 192 T HN 0.096 nan 8.240 nan 0.000 0.437 193 L N 0.658 121.769 121.223 -0.187 0.000 2.611 193 L HA 0.307 4.690 4.340 0.072 0.000 0.229 193 L C 1.543 178.373 176.870 -0.066 0.000 1.137 193 L CA -0.064 54.712 54.840 -0.106 0.000 0.901 193 L CB -0.529 41.479 42.059 -0.085 0.000 1.098 193 L HN 0.407 nan 8.230 nan 0.000 0.456 194 G N 1.703 110.459 108.800 -0.075 0.000 2.323 194 G HA2 -0.299 3.705 3.960 0.072 0.000 0.292 194 G HA3 -0.299 3.705 3.960 0.072 0.000 0.292 194 G C 0.085 174.986 174.900 0.001 0.000 1.040 194 G CA 0.015 45.092 45.100 -0.038 0.000 0.942 194 G HN 0.317 nan 8.290 nan 0.000 0.506 195 I N -0.386 120.197 120.570 0.022 0.000 2.575 195 I HA 0.294 4.507 4.170 0.072 0.000 0.285 195 I C 0.767 176.913 176.117 0.049 0.000 1.085 195 I CA -0.468 60.868 61.300 0.061 0.000 1.403 195 I CB 0.986 39.050 38.000 0.106 0.000 1.409 195 I HN 0.092 nan 8.210 nan 0.000 0.557 196 K N 6.817 127.156 120.400 -0.102 0.000 2.297 196 K HA 0.309 4.672 4.320 0.072 0.000 0.286 196 K C -1.394 175.072 176.600 -0.223 0.000 1.053 196 K CA -0.017 56.027 56.287 -0.405 0.000 0.940 196 K CB 0.263 32.149 32.500 -1.023 0.000 1.019 196 K HN 0.443 nan 8.250 nan 0.000 0.475 197 Y N 1.273 121.337 120.300 -0.393 0.000 2.562 197 Y HA 0.626 5.218 4.550 0.069 0.000 0.345 197 Y C -1.420 174.142 175.900 -0.563 0.000 1.045 197 Y CA -1.563 56.403 58.100 -0.224 0.000 1.028 197 Y CB 1.061 39.506 38.460 -0.024 0.000 1.297 197 Y HN 0.287 nan 8.280 nan 0.000 0.463 198 F N 2.456 122.512 119.950 0.177 0.000 2.434 198 F HA 0.506 5.077 4.527 0.073 0.000 0.367 198 F C 0.522 176.434 175.800 0.187 0.000 1.093 198 F CA -0.722 57.346 58.000 0.113 0.000 1.085 198 F CB 1.460 40.492 39.000 0.052 0.000 1.322 198 F HN 0.718 nan 8.300 nan 0.000 0.452 199 S N 2.761 118.662 115.700 0.336 0.000 2.634 199 S HA 0.204 4.717 4.470 0.072 0.000 0.261 199 S C 1.454 176.151 174.600 0.162 0.000 1.271 199 S CA -0.764 57.562 58.200 0.212 0.000 0.985 199 S CB 0.790 64.092 63.200 0.170 0.000 0.968 199 S HN 0.525 nan 8.310 nan 0.000 0.568 200 M N 1.013 120.671 119.600 0.095 0.000 2.267 200 M HA -0.066 4.457 4.480 0.072 0.000 0.263 200 M C 2.170 178.518 176.300 0.080 0.000 1.063 200 M CA 1.467 56.815 55.300 0.079 0.000 1.090 200 M CB -2.383 30.245 32.600 0.046 0.000 1.392 200 M HN 0.841 nan 8.290 nan 0.000 0.422 201 T N 0.384 114.987 114.554 0.081 0.000 2.684 201 T HA -0.168 4.225 4.350 0.072 0.000 0.267 201 T C 1.724 176.478 174.700 0.089 0.000 1.036 201 T CA 1.655 63.799 62.100 0.073 0.000 1.148 201 T CB -0.119 68.792 68.868 0.071 0.000 0.863 201 T HN 0.338 nan 8.240 nan 0.000 0.436 202 E N 0.389 120.667 120.200 0.131 0.000 2.152 202 E HA -0.007 4.387 4.350 0.072 0.000 0.192 202 E C 2.292 178.990 176.600 0.163 0.000 0.983 202 E CA 0.351 56.853 56.400 0.171 0.000 0.818 202 E CB -0.374 29.490 29.700 0.274 0.000 0.758 202 E HN 0.247 nan 8.360 nan 0.000 0.467 203 V N 1.468 121.468 119.914 0.143 0.000 2.427 203 V HA -0.211 3.952 4.120 0.072 0.000 0.248 203 V C 1.377 177.499 176.094 0.046 0.000 1.051 203 V CA 1.756 64.103 62.300 0.078 0.000 1.048 203 V CB -0.375 31.490 31.823 0.071 0.000 0.666 203 V HN 0.212 nan 8.190 nan 0.000 0.456 204 D N -0.166 120.266 120.400 0.054 0.000 2.117 204 D HA -0.134 4.550 4.640 0.072 0.000 0.198 204 D C 2.268 178.586 176.300 0.030 0.000 0.982 204 D CA 1.171 55.193 54.000 0.036 0.000 0.828 204 D CB -0.217 40.605 40.800 0.038 0.000 0.967 204 D HN 0.339 nan 8.370 nan 0.000 0.464 205 R N 0.408 120.934 120.500 0.043 0.000 2.070 205 R HA -0.066 4.317 4.340 0.072 0.000 0.233 205 R C 2.150 178.468 176.300 0.030 0.000 1.137 205 R CA 1.152 57.275 56.100 0.038 0.000 0.945 205 R CB -0.203 30.126 30.300 0.049 0.000 0.845 205 R HN 0.174 nan 8.270 nan 0.000 0.430 206 L N -0.791 120.454 121.223 0.037 0.000 2.408 206 L HA 0.319 4.702 4.340 0.072 0.000 0.215 206 L C 0.812 177.672 176.870 -0.017 0.000 1.081 206 L CA 0.277 55.128 54.840 0.018 0.000 0.840 206 L CB 0.291 42.372 42.059 0.037 0.000 1.002 206 L HN 0.570 nan 8.230 nan 0.000 0.468 207 G N 0.328 109.113 108.800 -0.025 0.000 2.675 207 G HA2 -0.216 3.788 3.960 0.072 0.000 0.686 207 G HA3 -0.216 3.788 3.960 0.072 0.000 0.686 207 G C -0.045 174.796 174.900 -0.098 0.000 1.215 207 G CA -0.281 44.782 45.100 -0.062 0.000 0.777 207 G HN -0.030 nan 8.290 nan 0.000 0.638 208 I N 1.936 122.425 120.570 -0.135 0.000 2.454 208 I HA 0.103 4.316 4.170 0.072 0.000 0.254 208 I C 2.531 178.554 176.117 -0.156 0.000 1.156 208 I CA 2.902 64.120 61.300 -0.137 0.000 1.433 208 I CB -0.514 37.406 38.000 -0.133 0.000 1.082 208 I HN 0.921 nan 8.210 nan 0.000 0.432 209 G N -0.020 108.620 108.800 -0.267 0.000 2.453 209 G HA2 -0.314 3.690 3.960 0.072 0.000 0.215 209 G HA3 -0.314 3.690 3.960 0.072 0.000 0.215 209 G C 1.755 176.639 174.900 -0.027 0.000 1.201 209 G CA 0.875 45.886 45.100 -0.148 0.000 0.784 209 G HN 0.226 nan 8.290 nan 0.000 0.545 210 K N 0.365 120.724 120.400 -0.069 0.000 2.097 210 K HA 0.037 4.401 4.320 0.072 0.000 0.206 210 K C 2.614 179.123 176.600 -0.153 0.000 1.049 210 K CA 0.708 56.957 56.287 -0.064 0.000 0.933 210 K CB -0.858 31.618 32.500 -0.040 0.000 0.717 210 K HN 0.189 nan 8.250 nan 0.000 0.442 211 V N 0.781 120.547 119.914 -0.246 0.000 2.287 211 V HA -0.294 3.870 4.120 0.072 0.000 0.248 211 V C 2.362 178.149 176.094 -0.512 0.000 1.053 211 V CA 1.787 63.723 62.300 -0.606 0.000 1.027 211 V CB -0.405 31.129 31.823 -0.482 0.000 0.646 211 V HN 0.314 nan 8.190 nan 0.000 0.447 212 M N -0.930 118.561 119.600 -0.182 0.000 2.156 212 M HA -0.100 4.424 4.480 0.072 0.000 0.264 212 M C 2.099 178.370 176.300 -0.048 0.000 1.067 212 M CA 1.363 56.622 55.300 -0.069 0.000 1.131 212 M CB -1.192 31.460 32.600 0.087 0.000 1.368 212 M HN 0.455 nan 8.290 nan 0.000 0.416 213 E N 0.834 121.021 120.200 -0.022 0.000 2.035 213 E HA -0.249 4.145 4.350 0.072 0.000 0.204 213 E C 1.786 178.389 176.600 0.005 0.000 1.025 213 E CA 2.069 58.468 56.400 -0.001 0.000 0.835 213 E CB 0.044 29.748 29.700 0.007 0.000 0.764 213 E HN 0.568 nan 8.360 nan 0.000 0.457 214 E N -0.534 119.657 120.200 -0.016 0.000 2.110 214 E HA -0.157 4.237 4.350 0.072 0.000 0.193 214 E C 2.213 178.894 176.600 0.135 0.000 0.988 214 E CA 1.427 57.876 56.400 0.081 0.000 0.804 214 E CB -0.172 29.624 29.700 0.159 0.000 0.745 214 E HN 0.238 nan 8.360 nan 0.000 0.458 215 T N 1.856 116.413 114.554 0.005 0.000 2.652 215 T HA -0.146 4.248 4.350 0.072 0.000 0.267 215 T C 1.953 176.745 174.700 0.154 0.000 1.039 215 T CA 1.004 63.175 62.100 0.117 0.000 1.153 215 T CB -0.215 68.659 68.868 0.010 0.000 0.863 215 T HN 0.094 nan 8.240 nan 0.000 0.428 216 L N 0.577 121.848 121.223 0.080 0.000 2.056 216 L HA -0.085 4.299 4.340 0.072 0.000 0.207 216 L C 2.892 179.812 176.870 0.083 0.000 1.078 216 L CA 1.153 56.034 54.840 0.067 0.000 0.749 216 L CB -0.692 41.380 42.059 0.021 0.000 0.901 216 L HN 0.290 nan 8.230 nan 0.000 0.433 217 S N -0.619 115.134 115.700 0.088 0.000 2.359 217 S HA -0.287 4.226 4.470 0.072 0.000 0.224 217 S C 2.096 176.762 174.600 0.110 0.000 1.035 217 S CA 1.383 59.633 58.200 0.083 0.000 1.018 217 S CB -0.438 62.811 63.200 0.081 0.000 0.876 217 S HN 0.456 nan 8.310 nan 0.000 0.448 218 Y N 1.347 121.677 120.300 0.051 0.000 2.151 218 Y HA -0.088 4.507 4.550 0.074 0.000 0.284 218 Y C 1.914 177.836 175.900 0.036 0.000 1.166 218 Y CA 2.012 60.143 58.100 0.053 0.000 1.163 218 Y CB -0.204 38.311 38.460 0.091 0.000 0.974 218 Y HN 0.282 nan 8.280 nan 0.000 0.511 219 L N -1.035 120.295 121.223 0.179 0.000 2.307 219 L HA -0.021 4.363 4.340 0.072 0.000 0.211 219 L C 1.370 178.243 176.870 0.006 0.000 1.099 219 L CA 0.528 55.416 54.840 0.081 0.000 0.816 219 L CB 0.004 42.154 42.059 0.152 0.000 0.952 219 L HN 0.207 nan 8.230 nan 0.000 0.455 220 L N -1.813 119.419 121.223 0.014 0.000 2.858 220 L HA 0.299 4.682 4.340 0.072 0.000 0.251 220 L C 2.210 179.070 176.870 -0.017 0.000 1.149 220 L CA 0.119 54.956 54.840 -0.005 0.000 0.955 220 L CB -0.118 41.942 42.059 0.002 0.000 1.289 220 L HN 0.070 nan 8.230 nan 0.000 0.542 221 G N 0.556 109.343 108.800 -0.022 0.000 2.422 221 G HA2 -0.246 3.757 3.960 0.072 0.000 0.218 221 G HA3 -0.246 3.757 3.960 0.072 0.000 0.218 221 G C 1.690 176.571 174.900 -0.032 0.000 1.146 221 G CA 0.534 45.621 45.100 -0.021 0.000 0.769 221 G HN 0.248 nan 8.290 nan 0.000 0.547 222 R N 0.608 121.078 120.500 -0.051 0.000 2.090 222 R HA 0.041 4.424 4.340 0.072 0.000 0.228 222 R C 0.292 176.571 176.300 -0.034 0.000 1.110 222 R CA 1.333 57.405 56.100 -0.048 0.000 0.973 222 R CB -0.039 30.222 30.300 -0.066 0.000 0.869 222 R HN 0.415 nan 8.270 nan 0.000 0.440 223 K N -0.542 119.839 120.400 -0.031 0.000 2.688 223 K HA 0.108 4.472 4.320 0.072 0.000 0.270 223 K C -1.592 174.997 176.600 -0.018 0.000 1.013 223 K CA -0.981 55.293 56.287 -0.021 0.000 0.924 223 K CB 0.491 32.980 32.500 -0.019 0.000 1.378 223 K HN -0.299 nan 8.250 nan 0.000 0.402 224 K N 2.158 122.550 120.400 -0.015 0.000 2.586 224 K HA -0.034 4.330 4.320 0.072 0.000 0.280 224 K C -0.120 176.473 176.600 -0.010 0.000 0.972 224 K CA 0.900 57.179 56.287 -0.014 0.000 1.040 224 K CB 0.032 32.523 32.500 -0.015 0.000 0.870 224 K HN 0.824 nan 8.250 nan 0.000 0.497 225 R N 1.135 121.629 120.500 -0.010 0.000 2.690 225 R HA 0.484 4.868 4.340 0.072 0.000 0.269 225 R C -2.986 173.305 176.300 -0.014 0.000 1.037 225 R CA -1.955 54.140 56.100 -0.009 0.000 0.877 225 R CB 0.373 30.670 30.300 -0.006 0.000 1.255 225 R HN 0.206 nan 8.270 nan 0.000 0.467 226 P HA 0.191 nan 4.420 nan 0.000 0.271 226 P C -0.778 176.535 177.300 0.022 0.000 1.216 226 P CA -0.121 62.957 63.100 -0.037 0.000 0.776 226 P CB 0.489 32.112 31.700 -0.127 0.000 0.881 227 I N 2.101 122.716 120.570 0.075 0.000 2.404 227 I HA 0.296 4.509 4.170 0.072 0.000 0.293 227 I C 0.268 176.532 176.117 0.245 0.000 0.992 227 I CA -0.624 60.750 61.300 0.123 0.000 1.149 227 I CB 1.252 39.294 38.000 0.069 0.000 1.315 227 I HN 0.395 nan 8.210 nan 0.000 0.446 228 H N 6.167 125.355 119.070 0.196 0.000 2.581 228 H HA 0.496 5.096 4.556 0.072 0.000 0.308 228 H C -1.196 174.223 175.328 0.153 0.000 1.040 228 H CA -0.732 55.465 56.048 0.249 0.000 1.231 228 H CB 1.194 31.154 29.762 0.329 0.000 1.396 228 H HN 0.450 nan 8.280 nan 0.000 0.467 229 L N 4.677 125.869 121.223 -0.053 0.000 2.257 229 L HA 0.382 4.765 4.340 0.072 0.000 0.290 229 L C -0.627 176.244 176.870 0.001 0.000 1.044 229 L CA 0.058 54.918 54.840 0.033 0.000 0.810 229 L CB 1.298 43.358 42.059 0.002 0.000 1.193 229 L HN 0.538 nan 8.230 nan 0.000 0.425 230 S N 5.448 121.206 115.700 0.097 0.000 2.461 230 S HA 0.452 4.966 4.470 0.072 0.000 0.322 230 S C -0.918 173.600 174.600 -0.138 0.000 1.063 230 S CA -0.418 57.762 58.200 -0.033 0.000 1.120 230 S CB -0.185 62.892 63.200 -0.204 0.000 0.968 230 S HN 0.466 nan 8.310 nan 0.000 0.467 231 F N 4.699 124.522 119.950 -0.213 0.000 2.388 231 F HA 0.402 4.968 4.527 0.066 0.000 0.358 231 F C -0.065 175.572 175.800 -0.272 0.000 1.122 231 F CA -1.151 56.736 58.000 -0.189 0.000 1.056 231 F CB 0.920 39.843 39.000 -0.130 0.000 1.155 231 F HN 0.431 nan 8.300 nan 0.000 0.461 232 D N 4.921 125.150 120.400 -0.285 0.000 2.317 232 D HA 0.123 4.807 4.640 0.072 0.000 0.234 232 D C 1.058 177.338 176.300 -0.035 0.000 1.112 232 D CA -0.342 53.527 54.000 -0.219 0.000 0.840 232 D CB 1.599 42.315 40.800 -0.141 0.000 1.078 232 D HN 0.410 nan 8.370 nan 0.000 0.486 233 V N 1.720 121.711 119.914 0.129 0.000 3.026 233 V HA -0.122 4.041 4.120 0.072 0.000 0.265 233 V C 1.187 177.376 176.094 0.158 0.000 1.121 233 V CA 1.614 64.056 62.300 0.237 0.000 1.142 233 V CB -0.789 31.159 31.823 0.208 0.000 0.730 233 V HN 0.548 nan 8.190 nan 0.000 0.503 234 D N 1.043 121.514 120.400 0.118 0.000 2.363 234 D HA 0.078 4.762 4.640 0.072 0.000 0.226 234 D C 1.930 178.275 176.300 0.076 0.000 1.020 234 D CA 0.937 55.015 54.000 0.130 0.000 0.892 234 D CB -0.344 40.571 40.800 0.191 0.000 0.900 234 D HN 0.432 nan 8.370 nan 0.000 0.531 235 G N 0.395 109.193 108.800 -0.003 0.000 2.403 235 G HA2 -0.011 3.992 3.960 0.072 0.000 0.216 235 G HA3 -0.011 3.992 3.960 0.072 0.000 0.216 235 G C 0.870 175.773 174.900 0.005 0.000 1.154 235 G CA 0.040 45.099 45.100 -0.067 0.000 0.784 235 G HN 0.287 nan 8.290 nan 0.000 0.538 236 L N 0.610 121.880 121.223 0.078 0.000 2.464 236 L HA 0.230 4.614 4.340 0.072 0.000 0.264 236 L C 0.209 177.211 176.870 0.221 0.000 1.199 236 L CA -0.769 54.184 54.840 0.189 0.000 0.818 236 L CB 0.520 42.743 42.059 0.274 0.000 1.102 236 L HN 0.050 nan 8.230 nan 0.000 0.473 237 D N 1.671 122.258 120.400 0.311 0.000 2.443 237 D HA 0.038 4.721 4.640 0.072 0.000 0.239 237 D C -1.587 174.800 176.300 0.145 0.000 1.136 237 D CA -0.950 53.178 54.000 0.213 0.000 0.879 237 D CB 1.051 41.982 40.800 0.219 0.000 1.195 237 D HN 0.224 nan 8.370 nan 0.000 0.443 238 P HA -0.147 nan 4.420 nan 0.000 0.223 238 P C 0.848 178.119 177.300 -0.049 0.000 1.144 238 P CA 0.873 63.994 63.100 0.035 0.000 0.783 238 P CB -0.101 31.613 31.700 0.023 0.000 0.771 239 S N -2.420 113.161 115.700 -0.198 0.000 2.507 239 S HA -0.060 4.453 4.470 0.072 0.000 0.235 239 S C 1.335 175.613 174.600 -0.536 0.000 0.988 239 S CA 0.818 58.768 58.200 -0.416 0.000 0.944 239 S CB -1.136 61.673 63.200 -0.652 0.000 0.762 239 S HN 0.045 nan 8.310 nan 0.000 0.526 240 F N 2.065 122.069 119.950 0.089 0.000 2.592 240 F HA 0.261 4.799 4.527 0.019 0.000 0.280 240 F C 1.241 177.115 175.800 0.124 0.000 1.083 240 F CA 0.346 58.422 58.000 0.127 0.000 1.365 240 F CB -0.079 39.048 39.000 0.212 0.000 1.100 240 F HN 0.243 nan 8.300 nan 0.000 0.633 241 T N -1.668 113.043 114.554 0.262 0.000 3.504 241 T HA 0.284 4.678 4.350 0.072 0.000 0.286 241 T C -2.170 172.605 174.700 0.125 0.000 1.530 241 T CA -1.647 60.566 62.100 0.189 0.000 1.652 241 T CB 0.922 69.916 68.868 0.211 0.000 0.895 241 T HN -0.162 nan 8.240 nan 0.000 0.674 242 P HA 0.047 nan 4.420 nan 0.000 0.217 242 P C 0.811 178.149 177.300 0.063 0.000 1.150 242 P CA 0.578 63.713 63.100 0.059 0.000 0.832 242 P CB -0.126 31.594 31.700 0.033 0.000 0.787 243 A N 0.069 122.928 122.820 0.066 0.000 2.981 243 A HA 0.368 4.732 4.320 0.072 0.000 0.280 243 A C 0.242 177.868 177.584 0.070 0.000 1.743 243 A CA 0.509 52.582 52.037 0.059 0.000 1.430 243 A CB -1.277 17.754 19.000 0.052 0.000 1.085 243 A HN 0.183 nan 8.150 nan 0.000 0.597 244 T N -0.102 114.496 114.554 0.074 0.000 2.885 244 T HA 0.489 4.882 4.350 0.072 0.000 0.322 244 T C 1.259 176.013 174.700 0.089 0.000 1.387 244 T CA 0.232 62.385 62.100 0.089 0.000 1.041 244 T CB 1.183 70.117 68.868 0.109 0.000 1.287 244 T HN 0.606 nan 8.240 nan 0.000 0.491 245 G N 1.179 110.038 108.800 0.098 0.000 2.408 245 G HA2 0.063 4.067 3.960 0.072 0.000 0.217 245 G HA3 0.063 4.067 3.960 0.072 0.000 0.217 245 G C 0.731 175.695 174.900 0.106 0.000 1.150 245 G CA 1.310 46.465 45.100 0.092 0.000 0.776 245 G HN 1.046 nan 8.290 nan 0.000 0.542 246 T N -0.407 114.229 114.554 0.136 0.000 3.504 246 T HA 0.528 4.921 4.350 0.072 0.000 0.286 246 T C -2.883 171.935 174.700 0.195 0.000 1.530 246 T CA -1.663 60.520 62.100 0.138 0.000 1.652 246 T CB 2.242 71.148 68.868 0.063 0.000 0.895 246 T HN 0.054 nan 8.240 nan 0.000 0.674 247 P HA 0.497 nan 4.420 nan 0.000 0.274 247 P C -0.734 176.636 177.300 0.116 0.000 1.231 247 P CA -0.429 62.748 63.100 0.129 0.000 0.790 247 P CB 1.560 33.313 31.700 0.088 0.000 0.951 248 V N 2.462 122.426 119.914 0.084 0.000 2.668 248 V HA 0.190 4.353 4.120 0.072 0.000 0.304 248 V C 0.723 176.833 176.094 0.027 0.000 1.071 248 V CA -0.974 61.353 62.300 0.046 0.000 0.894 248 V CB 1.849 33.672 31.823 -0.000 0.000 1.008 248 V HN 0.554 nan 8.190 nan 0.000 0.425 249 V N 1.768 121.695 119.914 0.021 0.000 3.376 249 V HA 0.790 4.954 4.120 0.072 0.000 0.303 249 V C 1.179 177.283 176.094 0.017 0.000 1.100 249 V CA 0.653 62.963 62.300 0.017 0.000 1.126 249 V CB 0.684 32.513 31.823 0.009 0.000 1.085 249 V HN 2.164 nan 8.190 nan 0.000 0.480 250 G N 0.924 109.739 108.800 0.025 0.000 2.212 250 G HA2 0.006 4.009 3.960 0.072 0.000 0.255 250 G HA3 0.006 4.009 3.960 0.072 0.000 0.255 250 G C 0.412 175.340 174.900 0.048 0.000 1.062 250 G CA 0.219 45.339 45.100 0.033 0.000 0.815 250 G HN 1.820 nan 8.290 nan 0.000 0.497 251 G N -1.210 107.633 108.800 0.072 0.000 2.543 251 G HA2 0.656 4.659 3.960 0.072 0.000 0.290 251 G HA3 0.656 4.659 3.960 0.072 0.000 0.290 251 G C 0.565 175.540 174.900 0.125 0.000 1.310 251 G CA -1.115 44.038 45.100 0.088 0.000 1.025 251 G HN 0.726 nan 8.290 nan 0.000 0.502 252 L N 1.017 122.308 121.223 0.114 0.000 2.540 252 L HA 0.140 4.523 4.340 0.072 0.000 0.276 252 L C 1.572 178.541 176.870 0.165 0.000 1.212 252 L CA -0.325 54.581 54.840 0.110 0.000 0.893 252 L CB 0.159 42.262 42.059 0.074 0.000 1.138 252 L HN 0.710 nan 8.230 nan 0.000 0.491 253 T N -0.713 113.915 114.554 0.124 0.000 2.766 253 T HA -0.010 4.384 4.350 0.072 0.000 0.295 253 T C 1.006 175.561 174.700 -0.242 0.000 1.024 253 T CA -0.256 61.887 62.100 0.071 0.000 1.018 253 T CB 0.556 69.474 68.868 0.083 0.000 1.002 253 T HN 0.495 nan 8.240 nan 0.000 0.532 254 Y N 1.486 121.158 120.300 -1.047 0.000 2.069 254 Y HA -0.237 4.345 4.550 0.054 0.000 0.278 254 Y C 2.865 178.565 175.900 -0.334 0.000 1.175 254 Y CA 2.056 59.632 58.100 -0.873 0.000 1.134 254 Y CB -0.264 37.520 38.460 -1.126 0.000 0.965 254 Y HN 0.637 nan 8.280 nan 0.000 0.498 255 R N -0.080 120.352 120.500 -0.113 0.000 2.070 255 R HA -0.175 4.208 4.340 0.072 0.000 0.233 255 R C 2.260 178.543 176.300 -0.028 0.000 1.137 255 R CA 1.914 57.993 56.100 -0.035 0.000 0.945 255 R CB -0.372 29.941 30.300 0.022 0.000 0.845 255 R HN 0.475 nan 8.270 nan 0.000 0.430 256 E N -0.489 119.699 120.200 -0.019 0.000 2.085 256 E HA -0.168 4.225 4.350 0.072 0.000 0.194 256 E C 2.084 178.718 176.600 0.058 0.000 0.994 256 E CA 1.165 57.586 56.400 0.035 0.000 0.801 256 E CB -0.253 29.464 29.700 0.028 0.000 0.743 256 E HN 0.511 nan 8.360 nan 0.000 0.453 257 G N 1.277 110.073 108.800 -0.008 0.000 2.440 257 G HA2 -0.257 3.746 3.960 0.072 0.000 0.218 257 G HA3 -0.257 3.746 3.960 0.072 0.000 0.218 257 G C 1.553 176.415 174.900 -0.065 0.000 1.154 257 G CA 0.617 45.736 45.100 0.032 0.000 0.767 257 G HN 0.108 nan 8.290 nan 0.000 0.552 258 L N -1.300 119.815 121.223 -0.179 0.000 2.156 258 L HA 0.038 4.421 4.340 0.072 0.000 0.208 258 L C 2.541 179.372 176.870 -0.065 0.000 1.095 258 L CA 0.705 55.439 54.840 -0.176 0.000 0.770 258 L CB -0.345 41.585 42.059 -0.215 0.000 0.914 258 L HN 0.289 nan 8.230 nan 0.000 0.439 259 Y N 0.858 121.105 120.300 -0.089 0.000 2.163 259 Y HA -0.224 4.377 4.550 0.084 0.000 0.288 259 Y C 2.422 178.301 175.900 -0.035 0.000 1.136 259 Y CA 1.421 59.490 58.100 -0.052 0.000 1.147 259 Y CB -0.109 38.326 38.460 -0.042 0.000 0.987 259 Y HN -0.034 nan 8.280 nan 0.000 0.509 260 I N -0.187 120.425 120.570 0.069 0.000 2.185 260 I HA -0.407 3.806 4.170 0.072 0.000 0.246 260 I C 2.303 178.380 176.117 -0.067 0.000 1.088 260 I CA 2.306 63.624 61.300 0.030 0.000 1.347 260 I CB -0.520 37.557 38.000 0.128 0.000 1.041 260 I HN 0.429 nan 8.210 nan 0.000 0.415 261 T N -3.074 111.428 114.554 -0.086 0.000 3.009 261 T HA 0.019 4.412 4.350 0.072 0.000 0.258 261 T C 1.602 176.221 174.700 -0.136 0.000 1.063 261 T CA 0.350 62.377 62.100 -0.122 0.000 1.139 261 T CB -0.235 68.522 68.868 -0.184 0.000 0.890 261 T HN 0.340 nan 8.240 nan 0.000 0.471 262 E N 1.157 121.256 120.200 -0.169 0.000 2.077 262 E HA -0.141 4.252 4.350 0.072 0.000 0.193 262 E C 2.397 178.907 176.600 -0.150 0.000 0.989 262 E CA 1.119 57.436 56.400 -0.140 0.000 0.800 262 E CB -0.034 29.552 29.700 -0.191 0.000 0.746 262 E HN 0.441 nan 8.360 nan 0.000 0.452 263 E N 0.552 120.569 120.200 -0.304 0.000 2.072 263 E HA -0.126 4.267 4.350 0.072 0.000 0.191 263 E C 2.168 178.680 176.600 -0.146 0.000 0.985 263 E CA 0.646 56.886 56.400 -0.266 0.000 0.801 263 E CB -0.128 29.360 29.700 -0.354 0.000 0.750 263 E HN 0.336 nan 8.360 nan 0.000 0.452 264 I N 0.558 121.060 120.570 -0.113 0.000 2.226 264 I HA -0.303 3.911 4.170 0.072 0.000 0.245 264 I C 2.478 178.548 176.117 -0.078 0.000 1.100 264 I CA 1.087 62.340 61.300 -0.078 0.000 1.374 264 I CB -0.348 37.616 38.000 -0.060 0.000 1.057 264 I HN 0.078 nan 8.210 nan 0.000 0.413 265 Y N 2.224 122.426 120.300 -0.162 0.000 2.114 265 Y HA -0.326 4.267 4.550 0.071 0.000 0.282 265 Y C 2.321 178.161 175.900 -0.099 0.000 1.165 265 Y CA 1.762 59.773 58.100 -0.148 0.000 1.148 265 Y CB -0.407 37.962 38.460 -0.151 0.000 0.972 265 Y HN -0.034 nan 8.280 nan 0.000 0.504 266 K N -0.287 119.938 120.400 -0.293 0.000 2.280 266 K HA -0.124 4.239 4.320 0.072 0.000 0.202 266 K C 2.117 178.534 176.600 -0.304 0.000 1.047 266 K CA 1.525 57.592 56.287 -0.367 0.000 0.942 266 K CB -0.375 32.034 32.500 -0.151 0.000 0.739 266 K HN 0.638 nan 8.250 nan 0.000 0.457 267 T N -2.657 111.762 114.554 -0.225 0.000 2.803 267 T HA -0.099 4.295 4.350 0.072 0.000 0.269 267 T C 1.714 176.307 174.700 -0.179 0.000 1.052 267 T CA 1.225 63.231 62.100 -0.157 0.000 1.136 267 T CB -0.504 68.302 68.868 -0.103 0.000 0.864 267 T HN 0.356 nan 8.240 nan 0.000 0.467 268 G N 0.959 109.598 108.800 -0.268 0.000 2.162 268 G HA2 -0.223 3.780 3.960 0.072 0.000 0.260 268 G HA3 -0.223 3.780 3.960 0.072 0.000 0.260 268 G C 0.573 175.402 174.900 -0.118 0.000 0.976 268 G CA 0.432 45.397 45.100 -0.225 0.000 0.655 268 G HN 0.608 nan 8.290 nan 0.000 0.533 269 L N -0.264 120.901 121.223 -0.097 0.000 2.808 269 L HA 0.436 4.819 4.340 0.072 0.000 0.246 269 L C 1.117 177.971 176.870 -0.027 0.000 1.153 269 L CA -0.676 54.133 54.840 -0.052 0.000 0.956 269 L CB 0.384 42.418 42.059 -0.041 0.000 1.270 269 L HN 0.246 nan 8.230 nan 0.000 0.528 270 L N -0.083 121.121 121.223 -0.032 0.000 2.559 270 L HA -0.077 4.306 4.340 0.072 0.000 0.274 270 L C 1.102 177.982 176.870 0.017 0.000 1.205 270 L CA 1.023 55.854 54.840 -0.015 0.000 0.907 270 L CB 1.042 43.065 42.059 -0.059 0.000 1.153 270 L HN 0.028 nan 8.230 nan 0.000 0.490 271 S N 2.419 118.144 115.700 0.042 0.000 2.619 271 S HA 0.468 4.982 4.470 0.072 0.000 0.238 271 S C 0.325 174.826 174.600 -0.164 0.000 1.068 271 S CA 0.284 58.498 58.200 0.023 0.000 0.926 271 S CB 0.146 63.441 63.200 0.160 0.000 0.864 271 S HN 0.912 nan 8.310 nan 0.000 0.493 272 G N 1.426 110.123 108.800 -0.172 0.000 2.731 272 G HA2 0.622 4.625 3.960 0.072 0.000 0.298 272 G HA3 0.622 4.625 3.960 0.072 0.000 0.298 272 G C -2.177 172.468 174.900 -0.425 0.000 1.424 272 G CA -0.447 44.420 45.100 -0.389 0.000 1.029 272 G HN 0.313 nan 8.290 nan 0.000 0.518 273 L N 1.258 122.286 121.223 -0.324 0.000 2.408 273 L HA 0.762 5.145 4.340 0.072 0.000 0.268 273 L C -1.509 175.251 176.870 -0.182 0.000 0.986 273 L CA -0.736 53.949 54.840 -0.258 0.000 0.820 273 L CB 2.407 44.385 42.059 -0.135 0.000 1.303 273 L HN 0.388 nan 8.230 nan 0.000 0.411 274 D N 5.423 125.743 120.400 -0.134 0.000 2.505 274 D HA 0.474 5.157 4.640 0.072 0.000 0.249 274 D C -0.807 175.482 176.300 -0.018 0.000 1.082 274 D CA -0.023 53.961 54.000 -0.026 0.000 0.839 274 D CB 2.511 43.344 40.800 0.055 0.000 1.317 274 D HN 0.268 nan 8.370 nan 0.000 0.497 275 I N 3.326 123.891 120.570 -0.009 0.000 2.390 275 I HA 0.321 4.534 4.170 0.072 0.000 0.283 275 I C -0.316 175.797 176.117 -0.007 0.000 1.016 275 I CA -0.441 60.853 61.300 -0.011 0.000 1.151 275 I CB 0.707 38.687 38.000 -0.034 0.000 1.293 275 I HN 0.166 nan 8.210 nan 0.000 0.458 276 M N 4.711 124.285 119.600 -0.044 0.000 2.644 276 M HA 0.449 4.973 4.480 0.072 0.000 0.304 276 M C 0.619 176.895 176.300 -0.039 0.000 1.215 276 M CA -0.410 54.835 55.300 -0.091 0.000 0.871 276 M CB 1.701 34.089 32.600 -0.353 0.000 1.740 276 M HN 0.395 nan 8.290 nan 0.000 0.464 277 E N -0.987 119.223 120.200 0.015 0.000 3.413 277 E HA -0.109 4.284 4.350 0.072 0.000 0.300 277 E C -0.812 175.832 176.600 0.074 0.000 0.891 277 E CA 0.284 56.724 56.400 0.066 0.000 1.050 277 E CB -1.982 27.766 29.700 0.080 0.000 1.534 277 E HN 0.540 nan 8.360 nan 0.000 0.436 278 V N 2.074 122.027 119.914 0.064 0.000 2.479 278 V HA 0.166 4.329 4.120 0.072 0.000 0.281 278 V C 0.755 176.884 176.094 0.058 0.000 1.031 278 V CA 0.062 62.402 62.300 0.066 0.000 1.038 278 V CB 1.097 32.956 31.823 0.060 0.000 0.981 278 V HN 0.144 nan 8.190 nan 0.000 0.478 279 N N 7.105 125.839 118.700 0.056 0.000 2.664 279 N HA 0.373 5.156 4.740 0.072 0.000 0.257 279 N C -2.107 173.426 175.510 0.039 0.000 1.108 279 N CA -1.946 51.130 53.050 0.043 0.000 0.822 279 N CB 2.380 40.891 38.487 0.040 0.000 1.199 279 N HN 0.175 nan 8.380 nan 0.000 0.529 280 P HA -0.104 nan 4.420 nan 0.000 0.218 280 P C 1.311 178.626 177.300 0.026 0.000 1.149 280 P CA 1.034 64.153 63.100 0.032 0.000 0.817 280 P CB 0.237 31.955 31.700 0.029 0.000 0.785 281 S N -1.036 114.677 115.700 0.022 0.000 2.500 281 S HA -0.060 4.453 4.470 0.072 0.000 0.239 281 S C 1.527 176.137 174.600 0.017 0.000 0.989 281 S CA 0.791 59.001 58.200 0.016 0.000 0.951 281 S CB -1.283 61.923 63.200 0.011 0.000 0.759 281 S HN 0.103 nan 8.310 nan 0.000 0.523 282 L N 1.005 122.242 121.223 0.023 0.000 2.640 282 L HA 0.361 4.745 4.340 0.072 0.000 0.230 282 L C 1.438 178.324 176.870 0.026 0.000 1.123 282 L CA -0.187 54.668 54.840 0.025 0.000 0.900 282 L CB -0.439 41.638 42.059 0.031 0.000 1.146 282 L HN 0.386 nan 8.230 nan 0.000 0.484 283 G N -0.024 108.793 108.800 0.027 0.000 2.491 283 G HA2 0.047 4.050 3.960 0.072 0.000 0.242 283 G HA3 0.047 4.050 3.960 0.072 0.000 0.242 283 G C 0.548 175.460 174.900 0.019 0.000 1.266 283 G CA -0.255 44.860 45.100 0.025 0.000 0.844 283 G HN 0.136 nan 8.290 nan 0.000 0.571 284 K N -0.608 119.801 120.400 0.015 0.000 2.418 284 K HA 0.092 4.455 4.320 0.072 0.000 0.195 284 K C 0.959 177.565 176.600 0.009 0.000 1.035 284 K CA 0.969 57.262 56.287 0.011 0.000 1.003 284 K CB 0.218 32.723 32.500 0.008 0.000 0.793 284 K HN 0.712 nan 8.250 nan 0.000 0.494 285 T N -4.755 109.805 114.554 0.010 0.000 2.821 285 T HA 0.246 4.639 4.350 0.072 0.000 0.306 285 T C -2.599 172.108 174.700 0.012 0.000 1.313 285 T CA -1.724 60.381 62.100 0.009 0.000 1.012 285 T CB 1.746 70.618 68.868 0.006 0.000 1.298 285 T HN -0.347 nan 8.240 nan 0.000 0.502 286 P HA -0.110 nan 4.420 nan 0.000 0.216 286 P C 1.460 178.769 177.300 0.014 0.000 1.153 286 P CA 0.894 64.001 63.100 0.012 0.000 0.858 286 P CB 0.171 31.876 31.700 0.009 0.000 0.789 287 E N 0.225 120.432 120.200 0.012 0.000 2.150 287 E HA -0.204 4.189 4.350 0.072 0.000 0.193 287 E C 1.744 178.355 176.600 0.018 0.000 0.985 287 E CA 1.086 57.493 56.400 0.013 0.000 0.814 287 E CB -0.183 29.520 29.700 0.006 0.000 0.752 287 E HN 0.341 nan 8.360 nan 0.000 0.466 288 E N -0.091 120.119 120.200 0.018 0.000 2.150 288 E HA -0.121 4.272 4.350 0.072 0.000 0.193 288 E C 2.169 178.790 176.600 0.036 0.000 0.985 288 E CA 0.948 57.362 56.400 0.024 0.000 0.814 288 E CB 0.233 29.944 29.700 0.019 0.000 0.752 288 E HN 0.125 nan 8.360 nan 0.000 0.466 289 V N 1.211 121.144 119.914 0.032 0.000 2.270 289 V HA -0.246 3.918 4.120 0.072 0.000 0.245 289 V C 2.754 178.872 176.094 0.041 0.000 1.043 289 V CA 2.211 64.533 62.300 0.036 0.000 1.014 289 V CB -0.940 30.901 31.823 0.029 0.000 0.645 289 V HN 0.480 nan 8.190 nan 0.000 0.447 290 T N -0.934 113.641 114.554 0.035 0.000 2.867 290 T HA -0.257 4.137 4.350 0.072 0.000 0.268 290 T C 1.955 176.686 174.700 0.051 0.000 1.057 290 T CA 1.567 63.689 62.100 0.037 0.000 1.136 290 T CB -0.389 68.496 68.868 0.028 0.000 0.874 290 T HN 0.420 nan 8.240 nan 0.000 0.466 291 R N 0.956 121.489 120.500 0.055 0.000 2.073 291 R HA -0.103 4.280 4.340 0.072 0.000 0.234 291 R C 2.364 178.734 176.300 0.117 0.000 1.134 291 R CA 1.952 58.099 56.100 0.078 0.000 0.952 291 R CB -0.855 29.485 30.300 0.067 0.000 0.850 291 R HN 0.444 nan 8.270 nan 0.000 0.433 292 T N 0.640 115.256 114.554 0.104 0.000 2.737 292 T HA -0.086 4.307 4.350 0.072 0.000 0.265 292 T C 1.900 176.658 174.700 0.097 0.000 1.038 292 T CA 1.507 63.676 62.100 0.115 0.000 1.144 292 T CB -0.198 68.726 68.868 0.093 0.000 0.866 292 T HN 0.049 nan 8.240 nan 0.000 0.434 293 V N 2.730 122.687 119.914 0.072 0.000 2.287 293 V HA -0.196 3.967 4.120 0.072 0.000 0.248 293 V C 2.451 178.580 176.094 0.059 0.000 1.053 293 V CA 1.582 63.915 62.300 0.056 0.000 1.027 293 V CB -0.695 31.153 31.823 0.043 0.000 0.646 293 V HN 0.435 nan 8.190 nan 0.000 0.447 294 N N 0.069 118.812 118.700 0.072 0.000 2.166 294 N HA -0.139 4.644 4.740 0.072 0.000 0.186 294 N C 1.906 177.483 175.510 0.111 0.000 1.019 294 N CA 1.922 55.019 53.050 0.079 0.000 0.856 294 N CB -0.561 37.974 38.487 0.080 0.000 0.993 294 N HN 0.475 nan 8.380 nan 0.000 0.426 295 T N 0.753 115.402 114.554 0.157 0.000 2.777 295 T HA 0.009 4.402 4.350 0.072 0.000 0.266 295 T C 1.943 176.656 174.700 0.021 0.000 1.040 295 T CA 1.227 63.443 62.100 0.193 0.000 1.141 295 T CB -0.229 68.814 68.868 0.293 0.000 0.868 295 T HN 0.330 nan 8.240 nan 0.000 0.444 296 A N 0.823 123.653 122.820 0.018 0.000 1.969 296 A HA 0.004 4.367 4.320 0.072 0.000 0.218 296 A C 2.539 180.070 177.584 -0.088 0.000 1.169 296 A CA 0.998 53.000 52.037 -0.058 0.000 0.635 296 A CB -0.904 18.091 19.000 -0.008 0.000 0.810 296 A HN 0.339 nan 8.150 nan 0.000 0.445 297 V N -0.072 119.824 119.914 -0.031 0.000 2.261 297 V HA -0.283 3.880 4.120 0.072 0.000 0.246 297 V C 3.097 179.156 176.094 -0.058 0.000 1.047 297 V CA 2.086 64.369 62.300 -0.029 0.000 1.015 297 V CB -1.238 30.588 31.823 0.003 0.000 0.642 297 V HN 0.615 nan 8.190 nan 0.000 0.446 298 A N -0.059 122.732 122.820 -0.048 0.000 1.883 298 A HA -0.205 4.159 4.320 0.072 0.000 0.217 298 A C 2.108 179.575 177.584 -0.195 0.000 1.186 298 A CA 2.002 53.989 52.037 -0.084 0.000 0.624 298 A CB -0.594 18.384 19.000 -0.037 0.000 0.822 298 A HN 0.406 nan 8.150 nan 0.000 0.444 299 I N 0.285 120.686 120.570 -0.282 0.000 2.208 299 I HA -0.176 4.038 4.170 0.072 0.000 0.245 299 I C 2.522 178.423 176.117 -0.360 0.000 1.097 299 I CA 1.951 63.001 61.300 -0.417 0.000 1.363 299 I CB -1.757 35.825 38.000 -0.696 0.000 1.051 299 I HN 0.264 nan 8.210 nan 0.000 0.413 300 T N 1.115 115.515 114.554 -0.258 0.000 2.777 300 T HA -0.078 4.316 4.350 0.072 0.000 0.266 300 T C 2.127 176.792 174.700 -0.058 0.000 1.040 300 T CA 0.967 62.975 62.100 -0.152 0.000 1.141 300 T CB -0.262 68.580 68.868 -0.044 0.000 0.868 300 T HN 0.224 nan 8.240 nan 0.000 0.444 301 L N 0.848 122.042 121.223 -0.047 0.000 2.046 301 L HA -0.114 4.269 4.340 0.072 0.000 0.208 301 L C 3.101 179.903 176.870 -0.113 0.000 1.077 301 L CA 1.312 56.140 54.840 -0.019 0.000 0.747 301 L CB -0.819 41.216 42.059 -0.040 0.000 0.896 301 L HN 0.257 nan 8.230 nan 0.000 0.432 302 A N -0.693 122.018 122.820 -0.181 0.000 1.940 302 A HA -0.259 4.105 4.320 0.072 0.000 0.219 302 A C 2.354 179.766 177.584 -0.288 0.000 1.176 302 A CA 1.930 53.833 52.037 -0.223 0.000 0.631 302 A CB -1.227 17.645 19.000 -0.213 0.000 0.814 302 A HN 0.565 nan 8.150 nan 0.000 0.446 303 C N -2.143 116.936 119.300 -0.369 0.000 2.409 303 C HA -0.039 4.464 4.460 0.072 0.000 0.288 303 C C 1.049 175.636 174.990 -0.672 0.000 1.395 303 C CA 0.563 59.248 59.018 -0.556 0.000 1.792 303 C CB -1.632 25.600 27.740 -0.846 0.000 1.847 303 C HN 0.554 nan 8.230 nan 0.000 0.534 304 F N -0.492 119.306 119.950 -0.254 0.000 2.835 304 F HA 0.436 5.008 4.527 0.075 0.000 0.342 304 F C 1.361 176.758 175.800 -0.672 0.000 1.202 304 F CA 0.444 58.268 58.000 -0.293 0.000 1.240 304 F CB -0.101 38.809 39.000 -0.149 0.000 1.005 304 F HN 0.168 nan 8.300 nan 0.000 0.507 305 G N 0.062 108.152 108.800 -1.183 0.000 2.218 305 G HA2 -0.217 3.786 3.960 0.072 0.000 0.216 305 G HA3 -0.217 3.786 3.960 0.072 0.000 0.216 305 G C 0.002 174.569 174.900 -0.555 0.000 0.994 305 G CA -0.539 43.696 45.100 -1.441 0.000 0.637 305 G HN 0.221 nan 8.290 nan 0.000 0.505 306 L N 1.778 122.797 121.223 -0.341 0.000 2.500 306 L HA 0.568 4.951 4.340 0.072 0.000 0.272 306 L C 0.615 177.397 176.870 -0.147 0.000 1.149 306 L CA 0.678 55.409 54.840 -0.181 0.000 0.897 306 L CB 0.663 42.649 42.059 -0.121 0.000 1.178 306 L HN 0.493 nan 8.230 nan 0.000 0.473 307 A N 5.371 128.135 122.820 -0.094 0.000 2.330 307 A HA 0.477 4.840 4.320 0.072 0.000 0.327 307 A C 0.854 178.422 177.584 -0.027 0.000 1.155 307 A CA -0.686 51.318 52.037 -0.054 0.000 0.803 307 A CB 1.115 20.101 19.000 -0.023 0.000 1.208 307 A HN 0.887 nan 8.150 nan 0.000 0.477 308 R N 0.711 121.203 120.500 -0.013 0.000 2.148 308 R HA -0.137 4.246 4.340 0.072 0.000 0.227 308 R C 1.520 177.827 176.300 0.011 0.000 1.103 308 R CA 1.783 57.887 56.100 0.005 0.000 0.983 308 R CB 0.022 30.335 30.300 0.022 0.000 0.874 308 R HN 0.959 nan 8.270 nan 0.000 0.451 309 E N -0.073 120.135 120.200 0.014 0.000 2.418 309 E HA 0.051 4.444 4.350 0.072 0.000 0.197 309 E C 0.589 177.195 176.600 0.010 0.000 1.026 309 E CA 0.495 56.905 56.400 0.016 0.000 0.862 309 E CB 0.239 29.953 29.700 0.024 0.000 0.799 309 E HN 0.232 nan 8.360 nan 0.000 0.518 310 G N -0.070 108.733 108.800 0.005 0.000 2.440 310 G HA2 -0.019 3.984 3.960 0.072 0.000 0.684 310 G HA3 -0.019 3.984 3.960 0.072 0.000 0.684 310 G C -1.592 173.314 174.900 0.010 0.000 1.309 310 G CA -0.550 44.551 45.100 0.001 0.000 0.931 310 G HN 0.202 nan 8.290 nan 0.000 0.612 311 N N -0.502 118.203 118.700 0.010 0.000 2.277 311 N HA 0.790 5.573 4.740 0.072 0.000 0.286 311 N C -0.553 174.981 175.510 0.041 0.000 1.140 311 N CA -0.594 52.458 53.050 0.004 0.000 0.799 311 N CB 1.985 40.456 38.487 -0.025 0.000 1.596 311 N HN 1.105 nan 8.380 nan 0.000 0.473 312 H N -1.942 117.102 119.070 -0.044 0.000 2.990 312 H HA 0.680 5.279 4.556 0.072 0.000 0.343 312 H C -1.313 174.096 175.328 0.135 0.000 1.270 312 H CA -1.063 54.963 56.048 -0.036 0.000 1.118 312 H CB 0.917 30.500 29.762 -0.299 0.000 1.861 312 H HN 0.138 nan 8.280 nan 0.000 0.544 313 K N 1.290 121.920 120.400 0.385 0.000 2.126 313 K HA 0.250 4.614 4.320 0.072 0.000 0.257 313 K C -2.271 174.480 176.600 0.251 0.000 1.007 313 K CA -2.234 54.178 56.287 0.209 0.000 0.928 313 K CB 0.472 33.079 32.500 0.179 0.000 1.013 313 K HN 0.542 nan 8.250 nan 0.000 0.473 314 P HA 0.117 nan 4.420 nan 0.000 0.237 314 P C -0.976 176.391 177.300 0.111 0.000 1.788 314 P CA 0.300 63.471 63.100 0.119 0.000 1.061 314 P CB -0.004 31.724 31.700 0.047 0.000 1.967 315 I N 0.982 121.648 120.570 0.160 0.000 3.074 315 I HA 0.326 4.540 4.170 0.072 0.000 0.310 315 I C -0.597 175.536 176.117 0.026 0.000 1.153 315 I CA -0.908 60.395 61.300 0.006 0.000 0.993 315 I CB 2.867 40.766 38.000 -0.169 0.000 1.237 315 I HN -0.126 nan 8.210 nan 0.000 0.443 316 D N 2.572 122.947 120.400 -0.043 0.000 2.347 316 D HA 0.157 4.841 4.640 0.072 0.000 0.235 316 D C 0.037 176.307 176.300 -0.050 0.000 1.149 316 D CA 0.353 54.359 54.000 0.009 0.000 0.850 316 D CB 0.522 41.326 40.800 0.007 0.000 1.061 316 D HN 0.348 nan 8.370 nan 0.000 0.487 317 Y N 2.333 122.624 120.300 -0.016 0.000 2.519 317 Y HA 0.131 4.725 4.550 0.074 0.000 0.287 317 Y C 1.469 177.356 175.900 -0.022 0.000 1.128 317 Y CA 0.286 58.374 58.100 -0.020 0.000 1.282 317 Y CB 0.342 38.774 38.460 -0.046 0.000 1.027 317 Y HN 0.361 nan 8.280 nan 0.000 0.551 318 L N 1.265 122.549 121.223 0.102 0.000 2.955 318 L HA 0.083 4.467 4.340 0.072 0.000 0.238 318 L C 0.142 177.026 176.870 0.023 0.000 1.359 318 L CA -0.122 54.749 54.840 0.052 0.000 1.214 318 L CB -1.430 40.650 42.059 0.036 0.000 1.600 318 L HN 0.355 nan 8.230 nan 0.000 0.442 319 N N 0.000 118.704 118.700 0.007 0.000 1.763 319 N HA 0.000 4.783 4.740 0.072 0.000 0.220 319 N CA 0.000 53.036 53.050 -0.024 0.000 0.885 319 N CB 0.000 38.475 38.487 -0.019 0.000 1.341 319 N HN 0.000 nan 8.380 nan 0.000 0.667