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 3lp7_1_B DATA FIRST_RESID 6 DATA SEQUENCE RTIGIIGAPF SKGQPRGGVE EGPTVLRKAG LLEKLKEQEC DVKDYGDLPF DATA SEQUENCE ADIPNDSPFQ IVKNPRSVGK ASEQLAGKVA EVKKNGRISL VLGGDHSLAI DATA SEQUENCE GSISGHARVH PDLGVIWVDA HTDINTPLTT TSGNLHGQPV SFLLKELKGK DATA SEQUENCE IPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYILKTLGI KYFSMTEVDR DATA SEQUENCE LGIGKVMEET LSYLLGRKKR PIHLSFDVDG LDPSFTPATG TPVVGGLTYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPSLGKT PEEVTRTVNT AVAITLACFG DATA SEQUENCE LAREGNHKPI DYL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.342 176.300 0.071 0.000 0.893 6 R CA 0.000 56.204 56.100 0.174 0.000 0.921 6 R CB 0.000 30.421 30.300 0.202 0.000 0.687 7 T N 1.923 116.511 114.554 0.056 0.000 2.834 7 T HA 0.499 4.851 4.350 0.002 0.000 0.298 7 T C 0.138 174.837 174.700 -0.002 0.000 0.966 7 T CA 0.144 62.255 62.100 0.018 0.000 1.141 7 T CB -0.277 68.614 68.868 0.037 0.000 0.905 7 T HN 0.261 nan 8.240 nan 0.000 0.535 8 I N 1.771 122.300 120.570 -0.069 0.000 2.530 8 I HA 0.602 4.773 4.170 0.002 0.000 0.297 8 I C 0.633 176.746 176.117 -0.007 0.000 1.011 8 I CA -1.053 60.180 61.300 -0.111 0.000 1.107 8 I CB 2.173 39.952 38.000 -0.369 0.000 1.285 8 I HN 0.729 nan 8.210 nan 0.000 0.436 9 G N 6.694 115.509 108.800 0.025 0.000 2.938 9 G HA2 0.601 4.562 3.960 0.002 0.000 0.308 9 G HA3 0.601 4.562 3.960 0.002 0.000 0.308 9 G C -0.545 174.386 174.900 0.052 0.000 1.422 9 G CA -0.344 44.839 45.100 0.138 0.000 1.071 9 G HN 0.443 nan 8.290 nan 0.000 0.530 10 I N 2.191 122.835 120.570 0.123 0.000 2.529 10 I HA 0.318 4.490 4.170 0.002 0.000 0.284 10 I C -0.020 176.154 176.117 0.094 0.000 1.082 10 I CA -0.020 61.322 61.300 0.070 0.000 1.406 10 I CB 1.207 39.233 38.000 0.042 0.000 1.405 10 I HN 0.194 nan 8.210 nan 0.000 0.548 11 I N 4.546 125.139 120.570 0.038 0.000 2.499 11 I HA 0.381 4.552 4.170 0.002 0.000 0.288 11 I C 0.272 176.415 176.117 0.043 0.000 1.048 11 I CA -0.509 60.809 61.300 0.030 0.000 1.062 11 I CB 2.079 40.066 38.000 -0.021 0.000 1.238 11 I HN 0.610 nan 8.210 nan 0.000 0.426 12 G N 4.142 112.962 108.800 0.033 0.000 2.322 12 G HA2 0.637 4.599 3.960 0.002 0.000 0.309 12 G HA3 0.637 4.599 3.960 0.002 0.000 0.309 12 G C -0.449 174.484 174.900 0.056 0.000 1.121 12 G CA -0.378 44.747 45.100 0.042 0.000 0.886 12 G HN 0.738 nan 8.290 nan 0.000 0.447 13 A N 4.745 127.662 122.820 0.162 0.000 2.978 13 A HA 0.629 4.951 4.320 0.002 0.000 0.341 13 A C -2.240 175.630 177.584 0.477 0.000 1.105 13 A CA -1.311 50.953 52.037 0.377 0.000 0.819 13 A CB 1.153 20.396 19.000 0.405 0.000 1.080 13 A HN 0.460 nan 8.150 nan 0.000 0.476 14 P HA 0.183 nan 4.420 nan 0.000 0.237 14 P C -0.936 176.671 177.300 0.511 0.000 1.788 14 P CA 0.296 63.603 63.100 0.345 0.000 1.061 14 P CB -0.527 31.294 31.700 0.200 0.000 1.967 15 F N 2.105 122.197 119.950 0.238 0.000 2.532 15 F HA 0.445 4.974 4.527 0.002 0.000 0.321 15 F C 0.853 176.654 175.800 0.002 0.000 1.089 15 F CA -0.529 57.478 58.000 0.011 0.000 0.926 15 F CB 2.310 41.074 39.000 -0.393 0.000 1.168 15 F HN 0.059 nan 8.300 nan 0.000 0.459 16 S N 2.645 117.858 115.700 -0.810 0.000 2.817 16 S HA 0.158 4.629 4.470 0.002 0.000 0.262 16 S C 0.815 175.010 174.600 -0.675 0.000 1.051 16 S CA -0.436 57.443 58.200 -0.535 0.000 1.185 16 S CB -0.017 63.028 63.200 -0.259 0.000 1.152 16 S HN 0.555 nan 8.310 nan 0.000 0.653 17 K N 1.813 121.465 120.400 -1.246 0.000 2.442 17 K HA 0.141 4.462 4.320 0.002 0.000 0.198 17 K C 1.742 178.193 176.600 -0.249 0.000 1.042 17 K CA 1.003 56.914 56.287 -0.626 0.000 0.958 17 K CB -0.920 31.299 32.500 -0.468 0.000 0.766 17 K HN 0.554 nan 8.250 nan 0.000 0.474 18 G N 1.307 110.010 108.800 -0.162 0.000 2.744 18 G HA2 -0.118 3.844 3.960 0.002 0.000 0.211 18 G HA3 -0.118 3.844 3.960 0.002 0.000 0.211 18 G C 0.374 175.160 174.900 -0.190 0.000 1.143 18 G CA 0.288 45.410 45.100 0.036 0.000 0.788 18 G HN 0.425 nan 8.290 nan 0.000 0.534 19 Q N -2.369 117.244 119.800 -0.312 0.000 2.590 19 Q HA 0.518 4.860 4.340 0.002 0.000 0.295 19 Q C -2.660 173.184 176.000 -0.260 0.000 0.973 19 Q CA -1.560 53.949 55.803 -0.490 0.000 0.768 19 Q CB 1.094 29.324 28.738 -0.846 0.000 1.479 19 Q HN -0.118 nan 8.270 nan 0.000 0.419 20 P HA -0.080 nan 4.420 nan 0.000 0.214 20 P C -0.744 176.506 177.300 -0.083 0.000 1.162 20 P CA 1.139 64.174 63.100 -0.108 0.000 0.879 20 P CB 0.157 31.816 31.700 -0.069 0.000 0.786 21 R N 0.119 120.579 120.500 -0.066 0.000 2.370 21 R HA 0.354 4.696 4.340 0.002 0.000 0.309 21 R C 1.599 177.868 176.300 -0.052 0.000 1.059 21 R CA 0.460 56.537 56.100 -0.040 0.000 0.981 21 R CB -0.877 29.417 30.300 -0.010 0.000 0.972 21 R HN 0.106 nan 8.270 nan 0.000 0.437 22 G N 1.905 110.676 108.800 -0.048 0.000 2.572 22 G HA2 -0.124 3.838 3.960 0.002 0.000 0.216 22 G HA3 -0.124 3.838 3.960 0.002 0.000 0.216 22 G C 1.267 176.150 174.900 -0.029 0.000 1.133 22 G CA 0.308 45.376 45.100 -0.054 0.000 0.791 22 G HN 0.699 nan 8.290 nan 0.000 0.538 23 G N 0.236 109.030 108.800 -0.010 0.000 2.586 23 G HA2 -0.071 3.890 3.960 0.002 0.000 0.215 23 G HA3 -0.071 3.890 3.960 0.002 0.000 0.215 23 G C 1.489 176.399 174.900 0.016 0.000 1.128 23 G CA 0.749 45.852 45.100 0.006 0.000 0.774 23 G HN 0.343 nan 8.290 nan 0.000 0.543 24 V N 0.837 120.757 119.914 0.011 0.000 3.041 24 V HA -0.034 4.088 4.120 0.002 0.000 0.260 24 V C 2.426 178.546 176.094 0.044 0.000 1.105 24 V CA 2.069 64.387 62.300 0.030 0.000 1.125 24 V CB -0.077 31.766 31.823 0.033 0.000 0.730 24 V HN 0.623 nan 8.190 nan 0.000 0.479 25 E N -0.345 119.874 120.200 0.032 0.000 2.418 25 E HA -0.081 4.270 4.350 0.002 0.000 0.197 25 E C 1.466 178.113 176.600 0.078 0.000 1.026 25 E CA 0.596 57.039 56.400 0.072 0.000 0.862 25 E CB -0.210 29.528 29.700 0.064 0.000 0.799 25 E HN 0.474 nan 8.360 nan 0.000 0.518 26 E N 0.636 120.868 120.200 0.054 0.000 2.368 26 E HA 0.125 4.477 4.350 0.002 0.000 0.188 26 E C 1.439 178.068 176.600 0.048 0.000 1.061 26 E CA 0.330 56.758 56.400 0.047 0.000 0.933 26 E CB 0.467 30.187 29.700 0.034 0.000 1.091 26 E HN 0.446 nan 8.360 nan 0.000 0.458 27 G N 2.085 110.920 108.800 0.059 0.000 2.394 27 G HA2 -0.147 3.815 3.960 0.002 0.000 0.215 27 G HA3 -0.147 3.815 3.960 0.002 0.000 0.215 27 G C -0.811 174.121 174.900 0.052 0.000 1.165 27 G CA 0.150 45.284 45.100 0.055 0.000 0.784 27 G HN 0.256 nan 8.290 nan 0.000 0.535 28 P HA -0.011 nan 4.420 nan 0.000 0.220 28 P C 1.889 179.211 177.300 0.036 0.000 1.148 28 P CA 1.330 64.461 63.100 0.053 0.000 0.803 28 P CB -0.015 31.724 31.700 0.065 0.000 0.782 29 T N -0.562 114.014 114.554 0.035 0.000 2.732 29 T HA -0.093 4.258 4.350 0.002 0.000 0.261 29 T C 1.790 176.502 174.700 0.021 0.000 1.040 29 T CA 1.736 63.851 62.100 0.025 0.000 1.145 29 T CB -1.002 67.881 68.868 0.026 0.000 0.866 29 T HN 0.008 nan 8.240 nan 0.000 0.427 30 V N 0.374 120.303 119.914 0.025 0.000 2.515 30 V HA 0.022 4.144 4.120 0.002 0.000 0.250 30 V C 2.264 178.370 176.094 0.019 0.000 1.058 30 V CA 1.304 63.617 62.300 0.021 0.000 1.064 30 V CB -1.171 30.667 31.823 0.025 0.000 0.675 30 V HN 0.391 nan 8.190 nan 0.000 0.461 31 L N -0.443 120.793 121.223 0.021 0.000 2.056 31 L HA -0.045 4.296 4.340 0.002 0.000 0.207 31 L C 3.142 180.018 176.870 0.010 0.000 1.078 31 L CA 1.788 56.637 54.840 0.015 0.000 0.749 31 L CB -0.524 41.545 42.059 0.017 0.000 0.901 31 L HN 0.221 nan 8.230 nan 0.000 0.433 32 R N 0.410 120.916 120.500 0.010 0.000 2.066 32 R HA -0.149 4.192 4.340 0.002 0.000 0.232 32 R C 2.100 178.401 176.300 0.002 0.000 1.131 32 R CA 1.221 57.323 56.100 0.003 0.000 0.955 32 R CB -0.206 30.096 30.300 0.004 0.000 0.851 32 R HN 0.218 nan 8.270 nan 0.000 0.432 33 K N 0.166 120.569 120.400 0.005 0.000 2.585 33 K HA -0.029 4.292 4.320 0.002 0.000 0.194 33 K C 1.448 178.051 176.600 0.005 0.000 1.037 33 K CA 0.803 57.092 56.287 0.004 0.000 0.964 33 K CB 0.216 32.720 32.500 0.007 0.000 0.787 33 K HN 0.173 nan 8.250 nan 0.000 0.488 34 A N -0.294 122.530 122.820 0.006 0.000 2.195 34 A HA 0.281 4.602 4.320 0.002 0.000 0.210 34 A C 1.376 178.962 177.584 0.003 0.000 1.165 34 A CA 0.631 52.672 52.037 0.007 0.000 0.806 34 A CB 0.100 19.106 19.000 0.010 0.000 0.847 34 A HN 0.322 nan 8.150 nan 0.000 0.482 35 G N -1.217 107.582 108.800 -0.002 0.000 2.163 35 G HA2 -0.201 3.760 3.960 0.002 0.000 0.213 35 G HA3 -0.201 3.760 3.960 0.002 0.000 0.213 35 G C 0.769 175.662 174.900 -0.011 0.000 0.991 35 G CA 0.471 45.567 45.100 -0.006 0.000 0.653 35 G HN 0.810 nan 8.290 nan 0.000 0.518 36 L N 0.491 121.707 121.223 -0.011 0.000 2.013 36 L HA 0.056 4.397 4.340 0.002 0.000 0.212 36 L C 2.677 179.527 176.870 -0.033 0.000 1.073 36 L CA 2.911 57.741 54.840 -0.017 0.000 0.753 36 L CB -0.564 41.488 42.059 -0.012 0.000 0.890 36 L HN 0.425 nan 8.230 nan 0.000 0.432 37 L N -0.893 120.310 121.223 -0.033 0.000 1.994 37 L HA -0.237 4.105 4.340 0.002 0.000 0.208 37 L C 2.573 179.417 176.870 -0.044 0.000 1.071 37 L CA 1.580 56.394 54.840 -0.044 0.000 0.745 37 L CB -0.456 41.583 42.059 -0.034 0.000 0.892 37 L HN 0.264 nan 8.230 nan 0.000 0.431 38 E N -0.273 119.908 120.200 -0.031 0.000 2.051 38 E HA -0.193 4.158 4.350 0.002 0.000 0.192 38 E C 2.148 178.731 176.600 -0.029 0.000 0.991 38 E CA 0.912 57.296 56.400 -0.027 0.000 0.799 38 E CB -0.058 29.631 29.700 -0.019 0.000 0.748 38 E HN 0.162 nan 8.360 nan 0.000 0.449 39 K N 0.375 120.759 120.400 -0.026 0.000 2.074 39 K HA -0.123 4.198 4.320 0.002 0.000 0.209 39 K C 2.207 178.786 176.600 -0.035 0.000 1.048 39 K CA 1.009 57.282 56.287 -0.024 0.000 0.926 39 K CB -0.601 31.888 32.500 -0.018 0.000 0.713 39 K HN 0.229 nan 8.250 nan 0.000 0.444 40 L N 0.818 122.008 121.223 -0.055 0.000 2.093 40 L HA -0.162 4.180 4.340 0.002 0.000 0.208 40 L C 2.382 179.207 176.870 -0.076 0.000 1.085 40 L CA 1.259 56.047 54.840 -0.088 0.000 0.755 40 L CB -0.237 41.724 42.059 -0.163 0.000 0.904 40 L HN 0.176 nan 8.230 nan 0.000 0.435 41 K N -0.154 120.209 120.400 -0.061 0.000 2.103 41 K HA -0.148 4.174 4.320 0.002 0.000 0.204 41 K C 1.933 178.515 176.600 -0.029 0.000 1.052 41 K CA 1.019 57.278 56.287 -0.046 0.000 0.945 41 K CB -0.029 32.447 32.500 -0.040 0.000 0.722 41 K HN 0.326 nan 8.250 nan 0.000 0.443 42 E N 0.966 121.152 120.200 -0.024 0.000 2.160 42 E HA -0.180 4.171 4.350 0.002 0.000 0.195 42 E C 0.888 177.483 176.600 -0.010 0.000 0.991 42 E CA 1.092 57.484 56.400 -0.012 0.000 0.810 42 E CB 0.087 29.780 29.700 -0.011 0.000 0.742 42 E HN 0.378 nan 8.360 nan 0.000 0.466 43 Q N 0.327 120.115 119.800 -0.019 0.000 2.306 43 Q HA 0.012 4.354 4.340 0.002 0.000 0.175 43 Q C 0.147 176.141 176.000 -0.009 0.000 1.107 43 Q CA -0.038 55.755 55.803 -0.017 0.000 1.170 43 Q CB 0.272 28.993 28.738 -0.027 0.000 1.376 43 Q HN 0.036 nan 8.270 nan 0.000 0.618 44 E N -0.462 119.737 120.200 -0.000 0.000 2.338 44 E HA 0.207 4.559 4.350 0.002 0.000 0.231 44 E C -1.012 175.593 176.600 0.008 0.000 1.231 44 E CA -0.112 56.294 56.400 0.011 0.000 1.490 44 E CB -0.160 29.556 29.700 0.028 0.000 1.360 44 E HN 0.223 nan 8.360 nan 0.000 0.435 45 C N 0.861 120.148 119.300 -0.021 0.000 2.355 45 C HA 0.453 4.914 4.460 0.002 0.000 0.332 45 C C -0.039 174.916 174.990 -0.059 0.000 1.255 45 C CA -1.099 57.889 59.018 -0.051 0.000 1.792 45 C CB 0.568 28.232 27.740 -0.127 0.000 2.300 45 C HN 0.478 nan 8.230 nan 0.000 0.515 46 D N 2.038 122.406 120.400 -0.053 0.000 2.443 46 D HA 0.491 5.133 4.640 0.002 0.000 0.221 46 D C -0.666 175.595 176.300 -0.065 0.000 1.097 46 D CA -0.002 53.971 54.000 -0.045 0.000 0.865 46 D CB 0.727 41.514 40.800 -0.020 0.000 1.034 46 D HN 0.284 nan 8.370 nan 0.000 0.511 47 V N 4.571 124.440 119.914 -0.075 0.000 2.513 47 V HA 0.518 4.639 4.120 0.002 0.000 0.299 47 V C -0.102 175.960 176.094 -0.054 0.000 1.035 47 V CA -0.803 61.449 62.300 -0.079 0.000 0.889 47 V CB 1.898 33.654 31.823 -0.112 0.000 0.988 47 V HN 0.389 nan 8.190 nan 0.000 0.440 48 K N 2.540 122.925 120.400 -0.026 0.000 2.579 48 K HA 0.364 4.686 4.320 0.002 0.000 0.250 48 K C -1.118 175.468 176.600 -0.022 0.000 0.952 48 K CA -0.593 55.652 56.287 -0.070 0.000 0.857 48 K CB 1.957 34.383 32.500 -0.124 0.000 1.123 48 K HN 0.802 nan 8.250 nan 0.000 0.433 49 D N 1.746 122.115 120.400 -0.052 0.000 2.339 49 D HA 0.065 4.706 4.640 0.002 0.000 0.241 49 D C -0.096 176.197 176.300 -0.012 0.000 1.183 49 D CA -0.134 53.880 54.000 0.024 0.000 0.859 49 D CB 0.415 41.212 40.800 -0.005 0.000 1.067 49 D HN 0.306 nan 8.370 nan 0.000 0.484 50 Y N 3.285 123.562 120.300 -0.038 0.000 2.471 50 Y HA 0.285 4.836 4.550 0.003 0.000 0.321 50 Y C 1.716 177.588 175.900 -0.047 0.000 1.195 50 Y CA 0.312 58.388 58.100 -0.039 0.000 1.272 50 Y CB -0.374 38.065 38.460 -0.035 0.000 1.097 50 Y HN 0.662 nan 8.280 nan 0.000 0.507 51 G N 0.420 109.260 108.800 0.068 0.000 2.907 51 G HA2 -0.254 3.707 3.960 0.002 0.000 0.242 51 G HA3 -0.254 3.707 3.960 0.002 0.000 0.242 51 G C -0.807 174.096 174.900 0.004 0.000 1.448 51 G CA -0.590 44.520 45.100 0.017 0.000 0.911 51 G HN 0.242 nan 8.290 nan 0.000 0.553 52 D N 0.222 120.604 120.400 -0.030 0.000 2.304 52 D HA 0.393 5.034 4.640 0.002 0.000 0.250 52 D C 1.093 177.298 176.300 -0.158 0.000 1.107 52 D CA -0.118 53.841 54.000 -0.067 0.000 0.885 52 D CB 0.994 41.766 40.800 -0.047 0.000 1.192 52 D HN 0.463 nan 8.370 nan 0.000 0.436 53 L N 3.181 124.232 121.223 -0.287 0.000 2.416 53 L HA 0.214 4.555 4.340 0.002 0.000 0.272 53 L C -2.026 174.436 176.870 -0.681 0.000 1.161 53 L CA -1.565 52.983 54.840 -0.486 0.000 0.845 53 L CB 0.063 41.736 42.059 -0.644 0.000 1.119 53 L HN 0.041 nan 8.230 nan 0.000 0.464 54 P HA 0.211 nan 4.420 nan 0.000 0.283 54 P C -0.932 176.210 177.300 -0.265 0.000 1.412 54 P CA -0.212 62.716 63.100 -0.287 0.000 0.912 54 P CB 0.190 31.806 31.700 -0.141 0.000 1.132 55 F N 2.378 122.342 119.950 0.023 0.000 2.404 55 F HA 0.405 4.933 4.527 0.002 0.000 0.359 55 F C 1.184 177.004 175.800 0.034 0.000 1.134 55 F CA -1.129 56.883 58.000 0.020 0.000 1.160 55 F CB 0.033 39.090 39.000 0.094 0.000 1.186 55 F HN 0.242 nan 8.300 nan 0.000 0.526 56 A N 2.877 125.800 122.820 0.171 0.000 2.522 56 A HA 0.111 4.432 4.320 0.002 0.000 0.256 56 A C 0.252 177.907 177.584 0.118 0.000 1.086 56 A CA -0.464 51.635 52.037 0.104 0.000 0.763 56 A CB -0.220 18.812 19.000 0.052 0.000 1.024 56 A HN 0.645 nan 8.150 nan 0.000 0.502 57 D N 1.966 122.429 120.400 0.106 0.000 2.455 57 D HA 0.171 4.813 4.640 0.002 0.000 0.241 57 D C -0.290 176.052 176.300 0.070 0.000 1.138 57 D CA 0.301 54.360 54.000 0.098 0.000 0.877 57 D CB 0.300 41.146 40.800 0.076 0.000 1.187 57 D HN 0.384 nan 8.370 nan 0.000 0.451 58 I N 6.214 126.827 120.570 0.070 0.000 2.347 58 I HA 0.152 4.324 4.170 0.002 0.000 0.283 58 I C -1.408 174.739 176.117 0.049 0.000 1.058 58 I CA -1.849 59.482 61.300 0.052 0.000 1.202 58 I CB 1.444 39.473 38.000 0.049 0.000 1.386 58 I HN 0.342 nan 8.210 nan 0.000 0.475 59 P HA -0.209 nan 4.420 nan 0.000 0.203 59 P C 0.520 177.843 177.300 0.038 0.000 1.087 59 P CA 1.158 64.280 63.100 0.036 0.000 0.952 59 P CB 0.064 31.782 31.700 0.030 0.000 0.758 60 N N 1.113 119.836 118.700 0.038 0.000 2.454 60 N HA -0.057 4.685 4.740 0.002 0.000 0.285 60 N C -0.514 175.027 175.510 0.052 0.000 1.233 60 N CA 0.544 53.619 53.050 0.042 0.000 1.036 60 N CB -0.902 37.608 38.487 0.039 0.000 1.423 60 N HN 0.030 nan 8.380 nan 0.000 0.495 61 D N 1.210 121.645 120.400 0.058 0.000 3.010 61 D HA 0.025 4.666 4.640 0.002 0.000 0.347 61 D C -0.249 176.101 176.300 0.085 0.000 1.340 61 D CA -0.299 53.745 54.000 0.074 0.000 0.858 61 D CB 0.019 40.864 40.800 0.075 0.000 1.111 61 D HN 0.217 nan 8.370 nan 0.000 0.482 62 S N 1.347 117.097 115.700 0.082 0.000 2.573 62 S HA 0.091 4.563 4.470 0.002 0.000 0.297 62 S C -2.243 172.427 174.600 0.117 0.000 1.280 62 S CA -0.685 57.566 58.200 0.085 0.000 1.061 62 S CB 0.418 63.664 63.200 0.078 0.000 0.812 62 S HN 0.146 nan 8.310 nan 0.000 0.500 63 P HA 0.099 nan 4.420 nan 0.000 0.263 63 P C -0.872 176.523 177.300 0.158 0.000 1.195 63 P CA -0.026 63.149 63.100 0.124 0.000 0.762 63 P CB 0.054 31.797 31.700 0.071 0.000 0.799 64 F N 5.058 125.052 119.950 0.073 0.000 2.404 64 F HA 0.154 4.683 4.527 0.002 0.000 0.359 64 F C 1.238 177.070 175.800 0.053 0.000 1.134 64 F CA 0.341 58.383 58.000 0.071 0.000 1.160 64 F CB -0.271 38.789 39.000 0.100 0.000 1.186 64 F HN 0.532 nan 8.300 nan 0.000 0.526 65 Q N 2.545 122.089 119.800 -0.426 0.000 1.786 65 Q HA -0.368 3.973 4.340 0.002 0.000 0.369 65 Q C 0.813 176.744 176.000 -0.115 0.000 0.796 65 Q CA 1.878 57.475 55.803 -0.343 0.000 0.877 65 Q CB -1.213 27.223 28.738 -0.503 0.000 3.276 65 Q HN 0.748 nan 8.270 nan 0.000 0.718 66 I N 1.016 121.548 120.570 -0.063 0.000 3.728 66 I HA 0.120 4.291 4.170 0.002 0.000 0.307 66 I C 0.042 176.195 176.117 0.061 0.000 1.276 66 I CA 0.611 61.912 61.300 0.001 0.000 1.285 66 I CB 0.704 38.705 38.000 0.001 0.000 1.038 66 I HN 0.208 nan 8.210 nan 0.000 0.445 67 V N 2.826 122.813 119.914 0.121 0.000 2.455 67 V HA 0.185 4.306 4.120 0.002 0.000 0.273 67 V C 0.379 176.584 176.094 0.185 0.000 1.045 67 V CA -0.402 62.016 62.300 0.197 0.000 0.976 67 V CB 0.255 32.283 31.823 0.342 0.000 0.993 67 V HN 0.162 nan 8.190 nan 0.000 0.475 68 K N 3.751 124.235 120.400 0.140 0.000 2.123 68 K HA 0.422 4.743 4.320 0.002 0.000 0.259 68 K C 0.429 177.109 176.600 0.133 0.000 0.960 68 K CA -0.708 55.648 56.287 0.115 0.000 0.872 68 K CB 0.628 33.166 32.500 0.063 0.000 1.079 68 K HN 0.673 nan 8.250 nan 0.000 0.440 69 N N 1.110 119.883 118.700 0.122 0.000 2.716 69 N HA -0.141 4.600 4.740 0.002 0.000 0.250 69 N C -1.964 173.658 175.510 0.188 0.000 1.033 69 N CA 0.515 53.644 53.050 0.132 0.000 0.727 69 N CB -1.004 37.543 38.487 0.100 0.000 0.950 69 N HN 0.554 nan 8.380 nan 0.000 0.541 70 P HA -0.160 nan 4.420 nan 0.000 0.217 70 P C 1.247 178.663 177.300 0.193 0.000 1.150 70 P CA 1.271 64.553 63.100 0.304 0.000 0.832 70 P CB 0.176 32.057 31.700 0.301 0.000 0.787 71 R N 0.510 121.078 120.500 0.113 0.000 2.090 71 R HA -0.022 4.319 4.340 0.002 0.000 0.228 71 R C 2.764 179.051 176.300 -0.022 0.000 1.110 71 R CA 1.850 57.967 56.100 0.027 0.000 0.973 71 R CB -0.776 29.554 30.300 0.049 0.000 0.869 71 R HN 0.325 nan 8.270 nan 0.000 0.440 72 S N 0.087 115.817 115.700 0.049 0.000 2.446 72 S HA -0.007 4.465 4.470 0.002 0.000 0.225 72 S C 2.089 176.688 174.600 -0.002 0.000 1.016 72 S CA 0.515 58.753 58.200 0.063 0.000 0.943 72 S CB -0.169 63.143 63.200 0.186 0.000 0.786 72 S HN 0.012 nan 8.310 nan 0.000 0.508 73 V N 2.394 122.372 119.914 0.107 0.000 2.283 73 V HA 0.022 4.143 4.120 0.002 0.000 0.243 73 V C 2.896 178.809 176.094 -0.302 0.000 1.039 73 V CA 1.891 64.222 62.300 0.052 0.000 1.016 73 V CB -1.537 30.474 31.823 0.313 0.000 0.650 73 V HN 0.627 nan 8.190 nan 0.000 0.449 74 G N -0.312 108.152 108.800 -0.559 0.000 2.448 74 G HA2 -0.289 3.672 3.960 0.002 0.000 0.219 74 G HA3 -0.289 3.672 3.960 0.002 0.000 0.219 74 G C 1.594 176.195 174.900 -0.498 0.000 1.127 74 G CA 1.123 45.514 45.100 -1.181 0.000 0.766 74 G HN 0.452 nan 8.290 nan 0.000 0.552 75 K N 1.125 121.287 120.400 -0.397 0.000 2.076 75 K HA 0.269 4.590 4.320 0.002 0.000 0.204 75 K C 2.663 179.023 176.600 -0.399 0.000 1.051 75 K CA 1.347 57.430 56.287 -0.341 0.000 0.949 75 K CB -0.641 31.738 32.500 -0.202 0.000 0.726 75 K HN 0.112 nan 8.250 nan 0.000 0.443 76 A N -0.073 122.399 122.820 -0.580 0.000 1.933 76 A HA -0.108 4.213 4.320 0.002 0.000 0.218 76 A C 2.282 179.557 177.584 -0.514 0.000 1.175 76 A CA 2.103 53.649 52.037 -0.818 0.000 0.628 76 A CB -0.834 16.888 19.000 -2.131 0.000 0.814 76 A HN 0.347 nan 8.150 nan 0.000 0.444 77 S N -0.922 114.513 115.700 -0.443 0.000 2.383 77 S HA -0.154 4.317 4.470 0.002 0.000 0.227 77 S C 1.948 176.339 174.600 -0.348 0.000 1.026 77 S CA 1.393 59.489 58.200 -0.172 0.000 0.981 77 S CB -0.204 63.080 63.200 0.141 0.000 0.818 77 S HN 0.767 nan 8.310 nan 0.000 0.472 78 E N 0.887 120.594 120.200 -0.823 0.000 2.150 78 E HA -0.168 4.183 4.350 0.002 0.000 0.193 78 E C 2.080 178.281 176.600 -0.665 0.000 0.985 78 E CA 0.878 56.405 56.400 -1.454 0.000 0.814 78 E CB -0.014 28.605 29.700 -1.801 0.000 0.752 78 E HN 0.540 nan 8.360 nan 0.000 0.466 79 Q N 0.038 119.610 119.800 -0.381 0.000 1.990 79 Q HA -0.159 4.182 4.340 0.002 0.000 0.200 79 Q C 2.342 178.277 176.000 -0.109 0.000 0.980 79 Q CA 1.269 56.965 55.803 -0.178 0.000 0.832 79 Q CB -0.184 28.540 28.738 -0.023 0.000 0.897 79 Q HN 0.277 nan 8.270 nan 0.000 0.427 80 L N 0.781 121.986 121.223 -0.031 0.000 2.127 80 L HA -0.161 4.180 4.340 0.002 0.000 0.211 80 L C 2.044 178.908 176.870 -0.011 0.000 1.089 80 L CA 1.993 56.847 54.840 0.023 0.000 0.757 80 L CB -0.680 41.435 42.059 0.093 0.000 0.899 80 L HN 0.150 nan 8.230 nan 0.000 0.434 81 A N -0.854 121.930 122.820 -0.061 0.000 1.930 81 A HA 0.017 4.339 4.320 0.002 0.000 0.217 81 A C 2.319 179.889 177.584 -0.022 0.000 1.175 81 A CA 1.279 53.315 52.037 -0.001 0.000 0.627 81 A CB -1.323 17.684 19.000 0.012 0.000 0.815 81 A HN 0.501 nan 8.150 nan 0.000 0.443 82 G N -0.209 108.541 108.800 -0.084 0.000 2.403 82 G HA2 -0.118 3.843 3.960 0.002 0.000 0.216 82 G HA3 -0.118 3.843 3.960 0.002 0.000 0.216 82 G C 1.499 176.367 174.900 -0.053 0.000 1.154 82 G CA 0.795 45.856 45.100 -0.064 0.000 0.784 82 G HN 0.403 nan 8.290 nan 0.000 0.538 83 K N 0.644 121.006 120.400 -0.064 0.000 2.148 83 K HA 0.058 4.380 4.320 0.002 0.000 0.204 83 K C 2.451 178.973 176.600 -0.131 0.000 1.050 83 K CA 0.447 56.681 56.287 -0.089 0.000 0.942 83 K CB -0.769 31.682 32.500 -0.082 0.000 0.724 83 K HN 0.307 nan 8.250 nan 0.000 0.446 84 V N 1.506 121.376 119.914 -0.074 0.000 2.407 84 V HA -0.114 4.008 4.120 0.002 0.000 0.245 84 V C 2.420 178.483 176.094 -0.052 0.000 1.041 84 V CA 1.698 63.957 62.300 -0.069 0.000 1.040 84 V CB -0.710 31.120 31.823 0.012 0.000 0.671 84 V HN 0.245 nan 8.190 nan 0.000 0.455 85 A N -0.485 122.329 122.820 -0.009 0.000 1.972 85 A HA -0.242 4.079 4.320 0.002 0.000 0.219 85 A C 2.249 179.824 177.584 -0.016 0.000 1.169 85 A CA 1.896 53.939 52.037 0.010 0.000 0.635 85 A CB -0.394 18.621 19.000 0.024 0.000 0.810 85 A HN 0.628 nan 8.150 nan 0.000 0.446 86 E N -0.411 119.763 120.200 -0.043 0.000 2.015 86 E HA -0.134 4.218 4.350 0.002 0.000 0.191 86 E C 1.940 178.505 176.600 -0.058 0.000 0.991 86 E CA 1.398 57.777 56.400 -0.035 0.000 0.802 86 E CB -0.204 29.477 29.700 -0.032 0.000 0.759 86 E HN 0.293 nan 8.360 nan 0.000 0.447 87 V N 1.133 120.927 119.914 -0.200 0.000 2.490 87 V HA -0.183 3.938 4.120 0.002 0.000 0.250 87 V C 1.910 177.954 176.094 -0.085 0.000 1.061 87 V CA 1.661 63.797 62.300 -0.274 0.000 1.064 87 V CB -0.305 31.164 31.823 -0.591 0.000 0.670 87 V HN 0.176 nan 8.190 nan 0.000 0.461 88 K N 0.184 120.550 120.400 -0.057 0.000 2.217 88 K HA -0.056 4.266 4.320 0.002 0.000 0.202 88 K C 2.002 178.632 176.600 0.051 0.000 1.051 88 K CA 1.096 57.397 56.287 0.023 0.000 0.952 88 K CB -0.271 32.266 32.500 0.062 0.000 0.736 88 K HN 0.479 nan 8.250 nan 0.000 0.453 89 K N 0.639 121.053 120.400 0.023 0.000 2.418 89 K HA 0.062 4.384 4.320 0.002 0.000 0.195 89 K C 0.673 177.299 176.600 0.044 0.000 1.035 89 K CA 0.203 56.505 56.287 0.025 0.000 1.003 89 K CB 0.224 32.731 32.500 0.013 0.000 0.793 89 K HN 0.063 nan 8.250 nan 0.000 0.494 90 N N 0.570 119.305 118.700 0.060 0.000 2.295 90 N HA 0.026 4.768 4.740 0.002 0.000 0.221 90 N C 0.359 175.914 175.510 0.076 0.000 1.129 90 N CA 0.479 53.577 53.050 0.079 0.000 0.836 90 N CB 1.107 39.675 38.487 0.136 0.000 1.040 90 N HN 0.246 nan 8.380 nan 0.000 0.494 91 G N 1.353 110.197 108.800 0.074 0.000 2.249 91 G HA2 -0.323 3.639 3.960 0.002 0.000 0.273 91 G HA3 -0.323 3.639 3.960 0.002 0.000 0.273 91 G C 0.055 175.001 174.900 0.075 0.000 1.036 91 G CA 0.194 45.341 45.100 0.078 0.000 0.824 91 G HN 0.359 nan 8.290 nan 0.000 0.504 92 R N -1.326 119.218 120.500 0.072 0.000 2.892 92 R HA 0.708 5.049 4.340 0.002 0.000 0.265 92 R C 0.139 176.465 176.300 0.045 0.000 1.025 92 R CA -1.144 54.992 56.100 0.061 0.000 0.982 92 R CB 1.491 31.832 30.300 0.069 0.000 1.185 92 R HN 0.174 nan 8.270 nan 0.000 0.484 93 I N 1.874 122.477 120.570 0.056 0.000 2.325 93 I HA 0.078 4.250 4.170 0.002 0.000 0.291 93 I C 0.331 176.462 176.117 0.023 0.000 1.019 93 I CA -0.143 61.198 61.300 0.068 0.000 1.302 93 I CB 1.485 39.613 38.000 0.213 0.000 1.401 93 I HN 0.654 nan 8.210 nan 0.000 0.485 94 S N 7.651 123.321 115.700 -0.050 0.000 2.528 94 S HA 0.394 4.865 4.470 0.002 0.000 0.277 94 S C -0.511 174.091 174.600 0.003 0.000 1.297 94 S CA -0.717 57.441 58.200 -0.070 0.000 1.052 94 S CB 1.211 64.338 63.200 -0.123 0.000 0.917 94 S HN 0.594 nan 8.310 nan 0.000 0.492 95 L N 4.481 125.713 121.223 0.015 0.000 2.366 95 L HA 0.492 4.833 4.340 0.002 0.000 0.266 95 L C -1.271 175.625 176.870 0.043 0.000 1.010 95 L CA -0.722 54.154 54.840 0.061 0.000 0.879 95 L CB 0.968 43.068 42.059 0.068 0.000 1.228 95 L HN 0.616 nan 8.230 nan 0.000 0.439 96 V N 5.928 125.875 119.914 0.055 0.000 2.406 96 V HA 0.284 4.405 4.120 0.002 0.000 0.272 96 V C 0.249 176.386 176.094 0.071 0.000 1.043 96 V CA -0.301 62.042 62.300 0.071 0.000 0.915 96 V CB 1.470 33.358 31.823 0.107 0.000 0.988 96 V HN 0.548 nan 8.190 nan 0.000 0.466 97 L N 5.638 126.905 121.223 0.073 0.000 2.264 97 L HA 0.579 4.921 4.340 0.002 0.000 0.287 97 L C 0.982 177.911 176.870 0.098 0.000 1.039 97 L CA -0.160 54.721 54.840 0.068 0.000 0.829 97 L CB 0.991 43.083 42.059 0.054 0.000 1.211 97 L HN 0.747 nan 8.230 nan 0.000 0.427 98 G N 1.475 110.331 108.800 0.093 0.000 2.588 98 G HA2 0.628 4.589 3.960 0.002 0.000 0.281 98 G HA3 0.628 4.589 3.960 0.002 0.000 0.281 98 G C 0.123 175.090 174.900 0.111 0.000 1.236 98 G CA 0.152 45.327 45.100 0.125 0.000 0.969 98 G HN 0.896 nan 8.290 nan 0.000 0.504 99 G N -0.742 108.133 108.800 0.125 0.000 2.690 99 G HA2 0.268 4.230 3.960 0.002 0.000 0.686 99 G HA3 0.268 4.230 3.960 0.002 0.000 0.686 99 G C -0.449 174.540 174.900 0.148 0.000 1.277 99 G CA 0.157 45.358 45.100 0.167 0.000 0.799 99 G HN 1.309 nan 8.290 nan 0.000 0.613 100 D N -1.497 119.012 120.400 0.183 0.000 2.312 100 D HA 0.435 5.076 4.640 0.002 0.000 0.248 100 D C 1.078 177.557 176.300 0.298 0.000 1.086 100 D CA -0.434 53.698 54.000 0.219 0.000 0.948 100 D CB 0.738 41.654 40.800 0.193 0.000 1.162 100 D HN 0.621 nan 8.370 nan 0.000 0.446 101 H N -0.593 118.613 119.070 0.227 0.000 2.560 101 H HA -0.112 4.445 4.556 0.002 0.000 0.283 101 H C 1.587 177.074 175.328 0.263 0.000 1.028 101 H CA 0.659 56.832 56.048 0.207 0.000 1.221 101 H CB 0.396 30.270 29.762 0.186 0.000 1.363 101 H HN 0.516 nan 8.280 nan 0.000 0.594 102 S N -0.052 115.889 115.700 0.400 0.000 2.447 102 S HA -0.112 4.359 4.470 0.002 0.000 0.233 102 S C 1.838 176.587 174.600 0.249 0.000 1.006 102 S CA 0.551 58.933 58.200 0.304 0.000 0.957 102 S CB -0.339 63.046 63.200 0.309 0.000 0.773 102 S HN 0.410 nan 8.310 nan 0.000 0.507 103 L N 0.980 122.357 121.223 0.258 0.000 2.549 103 L HA 0.120 4.462 4.340 0.002 0.000 0.229 103 L C 2.852 179.861 176.870 0.232 0.000 1.158 103 L CA 0.642 55.589 54.840 0.179 0.000 0.842 103 L CB -0.613 41.549 42.059 0.172 0.000 0.952 103 L HN 0.462 nan 8.230 nan 0.000 0.452 104 A N 0.406 123.412 122.820 0.310 0.000 2.019 104 A HA -0.144 4.177 4.320 0.002 0.000 0.219 104 A C 2.192 179.934 177.584 0.264 0.000 1.164 104 A CA 1.186 53.421 52.037 0.330 0.000 0.644 104 A CB -0.468 18.787 19.000 0.424 0.000 0.805 104 A HN 0.380 nan 8.150 nan 0.000 0.449 105 I N -0.326 120.385 120.570 0.235 0.000 2.099 105 I HA -0.231 3.941 4.170 0.002 0.000 0.239 105 I C 2.755 179.038 176.117 0.276 0.000 1.066 105 I CA 1.370 62.795 61.300 0.209 0.000 1.324 105 I CB -0.839 37.268 38.000 0.179 0.000 1.037 105 I HN 0.374 nan 8.210 nan 0.000 0.401 106 G N -0.396 108.588 108.800 0.306 0.000 2.418 106 G HA2 -0.284 3.678 3.960 0.002 0.000 0.217 106 G HA3 -0.284 3.678 3.960 0.002 0.000 0.217 106 G C 1.780 176.801 174.900 0.203 0.000 1.158 106 G CA 1.066 46.339 45.100 0.288 0.000 0.771 106 G HN 0.384 nan 8.290 nan 0.000 0.545 107 S N 0.179 115.992 115.700 0.187 0.000 2.348 107 S HA -0.124 4.348 4.470 0.002 0.000 0.221 107 S C 2.392 177.067 174.600 0.125 0.000 1.033 107 S CA 1.370 59.683 58.200 0.188 0.000 1.010 107 S CB -0.257 63.102 63.200 0.265 0.000 0.891 107 S HN 0.144 nan 8.310 nan 0.000 0.442 108 I N 1.696 122.276 120.570 0.016 0.000 2.179 108 I HA -0.101 4.070 4.170 0.002 0.000 0.242 108 I C 2.678 178.823 176.117 0.045 0.000 1.088 108 I CA 1.305 62.528 61.300 -0.128 0.000 1.357 108 I CB -1.045 36.909 38.000 -0.078 0.000 1.051 108 I HN 0.232 nan 8.210 nan 0.000 0.409 109 S N 0.538 116.314 115.700 0.126 0.000 2.354 109 S HA -0.192 4.279 4.470 0.002 0.000 0.219 109 S C 2.237 176.947 174.600 0.183 0.000 1.035 109 S CA 1.600 59.903 58.200 0.171 0.000 1.037 109 S CB -1.292 62.087 63.200 0.299 0.000 0.956 109 S HN 0.599 nan 8.310 nan 0.000 0.428 110 G N 0.145 109.062 108.800 0.195 0.000 2.485 110 G HA2 -0.289 3.672 3.960 0.002 0.000 0.221 110 G HA3 -0.289 3.672 3.960 0.002 0.000 0.221 110 G C 1.137 176.146 174.900 0.181 0.000 1.115 110 G CA 1.329 46.520 45.100 0.151 0.000 0.751 110 G HN 0.713 nan 8.290 nan 0.000 0.567 111 H N 0.115 119.234 119.070 0.082 0.000 2.372 111 H HA 0.225 4.783 4.556 0.003 0.000 0.301 111 H C 2.712 178.108 175.328 0.113 0.000 1.065 111 H CA 0.650 56.765 56.048 0.112 0.000 1.364 111 H CB 0.149 29.978 29.762 0.111 0.000 1.406 111 H HN 0.336 nan 8.280 nan 0.000 0.521 112 A N 0.791 123.704 122.820 0.155 0.000 2.168 112 A HA -0.064 4.258 4.320 0.002 0.000 0.215 112 A C 2.228 179.858 177.584 0.076 0.000 1.152 112 A CA 0.513 52.585 52.037 0.059 0.000 0.716 112 A CB -0.313 18.697 19.000 0.016 0.000 0.794 112 A HN 0.428 nan 8.150 nan 0.000 0.465 113 R N -0.904 119.655 120.500 0.099 0.000 2.115 113 R HA -0.036 4.306 4.340 0.002 0.000 0.226 113 R C 1.640 177.954 176.300 0.023 0.000 1.100 113 R CA 1.504 57.642 56.100 0.065 0.000 0.980 113 R CB -0.144 30.201 30.300 0.074 0.000 0.875 113 R HN 0.436 nan 8.270 nan 0.000 0.445 114 V N -0.777 119.149 119.914 0.020 0.000 2.795 114 V HA -0.014 4.108 4.120 0.002 0.000 0.243 114 V C 0.608 176.526 176.094 -0.294 0.000 1.069 114 V CA 0.857 63.076 62.300 -0.135 0.000 1.089 114 V CB -0.064 31.666 31.823 -0.155 0.000 0.756 114 V HN 0.276 nan 8.190 nan 0.000 0.471 115 H N 1.351 120.482 119.070 0.102 0.000 2.423 115 H HA 0.266 4.824 4.556 0.003 0.000 0.237 115 H C -1.921 173.399 175.328 -0.012 0.000 1.391 115 H CA -1.603 54.476 56.048 0.052 0.000 1.453 115 H CB 1.173 30.983 29.762 0.081 0.000 1.484 115 H HN 0.258 nan 8.280 nan 0.000 0.505 116 P HA -0.085 nan 4.420 nan 0.000 0.230 116 P C 0.683 177.993 177.300 0.016 0.000 1.158 116 P CA 0.752 63.869 63.100 0.028 0.000 0.769 116 P CB 0.401 32.112 31.700 0.019 0.000 0.807 117 D N 0.135 120.556 120.400 0.036 0.000 2.325 117 D HA 0.005 4.646 4.640 0.002 0.000 0.225 117 D C 1.095 177.394 176.300 -0.003 0.000 1.096 117 D CA -0.270 53.741 54.000 0.017 0.000 0.844 117 D CB -0.751 40.069 40.800 0.032 0.000 0.925 117 D HN 0.266 nan 8.370 nan 0.000 0.513 118 L N -1.094 120.112 121.223 -0.028 0.000 2.461 118 L HA 0.584 4.925 4.340 0.002 0.000 0.272 118 L C 0.257 177.104 176.870 -0.037 0.000 1.197 118 L CA -0.470 54.327 54.840 -0.072 0.000 0.836 118 L CB 0.855 42.778 42.059 -0.227 0.000 1.105 118 L HN -0.122 nan 8.230 nan 0.000 0.477 119 G N 2.448 111.245 108.800 -0.006 0.000 2.400 119 G HA2 0.582 4.543 3.960 0.002 0.000 0.333 119 G HA3 0.582 4.543 3.960 0.002 0.000 0.333 119 G C -0.936 174.010 174.900 0.077 0.000 1.143 119 G CA -0.606 44.513 45.100 0.033 0.000 0.914 119 G HN 0.587 nan 8.290 nan 0.000 0.480 120 V N 2.029 122.001 119.914 0.097 0.000 2.555 120 V HA 0.497 4.619 4.120 0.002 0.000 0.302 120 V C -0.198 175.989 176.094 0.155 0.000 1.038 120 V CA -0.642 61.756 62.300 0.162 0.000 0.887 120 V CB 1.667 33.596 31.823 0.176 0.000 0.991 120 V HN 0.613 nan 8.190 nan 0.000 0.434 121 I N 3.766 124.449 120.570 0.189 0.000 2.389 121 I HA 0.332 4.504 4.170 0.002 0.000 0.288 121 I C -0.924 175.337 176.117 0.240 0.000 0.999 121 I CA -0.244 61.158 61.300 0.170 0.000 1.129 121 I CB 1.638 39.711 38.000 0.120 0.000 1.288 121 I HN 0.673 nan 8.210 nan 0.000 0.444 122 W N 8.180 129.481 121.300 0.002 0.000 2.322 122 W HA 0.455 5.116 4.660 0.002 0.000 0.321 122 W C -1.371 175.203 176.519 0.091 0.000 0.991 122 W CA -0.564 56.815 57.345 0.055 0.000 1.448 122 W CB 1.418 30.844 29.460 -0.057 0.000 1.239 122 W HN 0.114 nan 8.180 nan 0.000 0.399 123 V N 6.794 126.678 119.914 -0.051 0.000 2.455 123 V HA 0.211 4.332 4.120 0.002 0.000 0.273 123 V C 0.062 176.006 176.094 -0.249 0.000 1.045 123 V CA 0.663 62.820 62.300 -0.239 0.000 0.976 123 V CB 0.940 32.310 31.823 -0.755 0.000 0.993 123 V HN 0.444 nan 8.190 nan 0.000 0.475 124 D N 3.054 123.451 120.400 -0.005 0.000 2.720 124 D HA 0.383 5.024 4.640 0.002 0.000 0.239 124 D C 0.324 176.649 176.300 0.042 0.000 1.218 124 D CA 0.058 54.103 54.000 0.076 0.000 0.748 124 D CB 2.204 43.246 40.800 0.403 0.000 1.387 124 D HN 0.403 nan 8.370 nan 0.000 0.438 125 A N 1.392 124.163 122.820 -0.083 0.000 2.021 125 A HA 0.117 4.439 4.320 0.002 0.000 0.216 125 A C 0.352 177.691 177.584 -0.407 0.000 1.163 125 A CA 1.104 52.970 52.037 -0.285 0.000 0.676 125 A CB -0.306 18.424 19.000 -0.449 0.000 0.818 125 A HN 0.558 nan 8.150 nan 0.000 0.453 126 H N -2.169 116.948 119.070 0.079 0.000 2.616 126 H HA 0.425 4.982 4.556 0.003 0.000 0.353 126 H C 1.280 176.626 175.328 0.030 0.000 1.170 126 H CA 0.092 56.158 56.048 0.030 0.000 1.212 126 H CB 1.252 31.037 29.762 0.037 0.000 1.653 126 H HN 0.124 nan 8.280 nan 0.000 0.537 127 T N -2.603 111.916 114.554 -0.058 0.000 3.014 127 T HA -0.048 4.303 4.350 0.002 0.000 0.263 127 T C 0.202 174.822 174.700 -0.134 0.000 1.078 127 T CA 0.453 62.327 62.100 -0.377 0.000 1.135 127 T CB -0.206 68.330 68.868 -0.552 0.000 0.895 127 T HN 0.680 nan 8.240 nan 0.000 0.480 128 D N 0.317 120.722 120.400 0.009 0.000 2.708 128 D HA -0.143 4.498 4.640 0.002 0.000 0.236 128 D C 0.055 176.314 176.300 -0.068 0.000 1.146 128 D CA 0.373 54.385 54.000 0.019 0.000 0.662 128 D CB -1.609 39.289 40.800 0.164 0.000 1.059 128 D HN 0.587 nan 8.370 nan 0.000 0.428 129 I N -0.790 119.735 120.570 -0.074 0.000 3.856 129 I HA 0.017 4.188 4.170 0.002 0.000 0.330 129 I C 0.287 176.383 176.117 -0.035 0.000 1.546 129 I CA -0.288 60.970 61.300 -0.069 0.000 1.132 129 I CB 0.124 38.077 38.000 -0.077 0.000 1.157 129 I HN -0.101 nan 8.210 nan 0.000 0.440 130 N N 1.851 120.546 118.700 -0.009 0.000 2.482 130 N HA 0.123 4.865 4.740 0.002 0.000 0.260 130 N C 0.171 175.680 175.510 -0.002 0.000 1.236 130 N CA 0.472 53.523 53.050 0.001 0.000 0.938 130 N CB 1.125 39.625 38.487 0.022 0.000 1.128 130 N HN 0.245 nan 8.380 nan 0.000 0.448 131 T N -1.758 112.777 114.554 -0.032 0.000 2.923 131 T HA 0.389 4.741 4.350 0.002 0.000 0.281 131 T C -1.944 172.734 174.700 -0.037 0.000 0.995 131 T CA -1.760 60.286 62.100 -0.091 0.000 0.985 131 T CB 1.744 70.537 68.868 -0.126 0.000 1.114 131 T HN 0.111 nan 8.240 nan 0.000 0.548 132 P HA 0.058 nan 4.420 nan 0.000 0.221 132 P C 0.967 178.297 177.300 0.050 0.000 1.145 132 P CA 0.935 64.072 63.100 0.062 0.000 0.795 132 P CB -0.068 31.705 31.700 0.122 0.000 0.775 133 L N -2.223 119.001 121.223 0.002 0.000 2.640 133 L HA 0.169 4.511 4.340 0.002 0.000 0.230 133 L C 1.614 178.470 176.870 -0.024 0.000 1.123 133 L CA 0.784 55.617 54.840 -0.012 0.000 0.900 133 L CB -0.553 41.492 42.059 -0.023 0.000 1.146 133 L HN 0.069 nan 8.230 nan 0.000 0.484 134 T N -6.267 108.276 114.554 -0.019 0.000 2.959 134 T HA 0.031 4.382 4.350 0.002 0.000 0.254 134 T C 0.934 175.631 174.700 -0.005 0.000 1.003 134 T CA -0.028 62.060 62.100 -0.021 0.000 0.950 134 T CB 0.150 69.004 68.868 -0.023 0.000 1.090 134 T HN 0.007 nan 8.240 nan 0.000 0.503 135 T N 2.344 116.904 114.554 0.011 0.000 2.918 135 T HA 0.366 4.717 4.350 0.002 0.000 0.302 135 T C 1.451 176.163 174.700 0.020 0.000 1.045 135 T CA 0.655 62.770 62.100 0.026 0.000 1.114 135 T CB 1.137 70.038 68.868 0.054 0.000 0.965 135 T HN 0.498 nan 8.240 nan 0.000 0.540 136 T N -0.389 114.178 114.554 0.021 0.000 2.978 136 T HA 0.075 4.426 4.350 0.002 0.000 0.248 136 T C 2.111 176.824 174.700 0.022 0.000 1.018 136 T CA 0.582 62.691 62.100 0.015 0.000 1.026 136 T CB -0.283 68.590 68.868 0.009 0.000 1.032 136 T HN 0.577 nan 8.240 nan 0.000 0.485 137 S N 1.039 116.761 115.700 0.036 0.000 2.439 137 S HA 0.417 4.888 4.470 0.002 0.000 0.224 137 S C 2.166 176.793 174.600 0.046 0.000 1.029 137 S CA 0.730 58.955 58.200 0.041 0.000 0.946 137 S CB -0.722 62.512 63.200 0.056 0.000 0.797 137 S HN 1.336 nan 8.310 nan 0.000 0.504 138 G N 1.655 110.492 108.800 0.061 0.000 2.176 138 G HA2 -0.223 3.738 3.960 0.002 0.000 0.253 138 G HA3 -0.223 3.738 3.960 0.002 0.000 0.253 138 G C -0.279 174.676 174.900 0.092 0.000 0.979 138 G CA -0.002 45.143 45.100 0.075 0.000 0.641 138 G HN 0.542 nan 8.290 nan 0.000 0.530 139 N N 0.492 119.248 118.700 0.095 0.000 2.458 139 N HA 0.379 5.121 4.740 0.002 0.000 0.270 139 N C 1.486 177.110 175.510 0.190 0.000 1.102 139 N CA -0.299 52.804 53.050 0.088 0.000 0.967 139 N CB 1.367 39.856 38.487 0.004 0.000 1.078 139 N HN 0.175 nan 8.380 nan 0.000 0.471 140 L N 1.519 122.842 121.223 0.166 0.000 2.456 140 L HA -0.132 4.210 4.340 0.002 0.000 0.224 140 L C 1.885 178.915 176.870 0.266 0.000 1.148 140 L CA 0.830 55.786 54.840 0.194 0.000 0.825 140 L CB -0.409 41.754 42.059 0.173 0.000 0.937 140 L HN 0.710 nan 8.230 nan 0.000 0.450 141 H N -2.922 116.223 119.070 0.125 0.000 2.556 141 H HA 0.081 4.639 4.556 0.003 0.000 0.268 141 H C 1.509 176.928 175.328 0.152 0.000 0.996 141 H CA 0.385 56.530 56.048 0.162 0.000 1.157 141 H CB 0.067 29.922 29.762 0.156 0.000 1.355 141 H HN 0.180 nan 8.280 nan 0.000 0.597 142 G N 0.136 109.071 108.800 0.224 0.000 3.774 142 G HA2 0.104 4.066 3.960 0.002 0.000 0.287 142 G HA3 0.104 4.066 3.960 0.002 0.000 0.287 142 G C 0.576 175.530 174.900 0.090 0.000 1.030 142 G CA -0.286 44.843 45.100 0.049 0.000 0.824 142 G HN 0.433 nan 8.290 nan 0.000 0.518 143 Q N -0.339 119.544 119.800 0.138 0.000 2.113 143 Q HA 0.088 4.430 4.340 0.002 0.000 0.225 143 Q C -1.098 175.018 176.000 0.192 0.000 0.786 143 Q CA -0.608 55.291 55.803 0.160 0.000 0.989 143 Q CB 1.187 30.076 28.738 0.252 0.000 1.174 143 Q HN 0.263 nan 8.270 nan 0.000 0.470 144 P HA -0.236 nan 4.420 nan 0.000 0.216 144 P C 1.436 178.789 177.300 0.089 0.000 1.167 144 P CA 1.411 64.584 63.100 0.122 0.000 0.914 144 P CB 0.033 31.860 31.700 0.212 0.000 0.793 145 V N 1.211 121.070 119.914 -0.093 0.000 2.324 145 V HA -0.276 3.846 4.120 0.002 0.000 0.250 145 V C 3.139 179.196 176.094 -0.062 0.000 1.060 145 V CA 2.635 64.818 62.300 -0.196 0.000 1.042 145 V CB -1.918 29.659 31.823 -0.412 0.000 0.650 145 V HN 0.357 nan 8.190 nan 0.000 0.450 146 S N 0.449 116.142 115.700 -0.012 0.000 2.365 146 S HA -0.261 4.210 4.470 0.002 0.000 0.225 146 S C 1.883 176.428 174.600 -0.092 0.000 1.039 146 S CA 1.901 60.063 58.200 -0.064 0.000 1.033 146 S CB -0.902 62.233 63.200 -0.107 0.000 0.887 146 S HN 0.467 nan 8.310 nan 0.000 0.447 147 F N 1.747 121.603 119.950 -0.157 0.000 2.333 147 F HA 0.194 4.722 4.527 0.002 0.000 0.300 147 F C 2.085 177.800 175.800 -0.141 0.000 1.083 147 F CA 0.689 58.579 58.000 -0.183 0.000 1.395 147 F CB -0.397 38.465 39.000 -0.231 0.000 1.056 147 F HN 0.196 nan 8.300 nan 0.000 0.529 148 L N -1.044 120.223 121.223 0.073 0.000 2.249 148 L HA 0.035 4.377 4.340 0.002 0.000 0.207 148 L C 0.780 177.632 176.870 -0.030 0.000 1.090 148 L CA 0.121 54.968 54.840 0.013 0.000 0.802 148 L CB -0.285 41.782 42.059 0.014 0.000 0.947 148 L HN -0.086 nan 8.230 nan 0.000 0.453 149 L N 1.145 122.338 121.223 -0.051 0.000 2.410 149 L HA 0.018 4.359 4.340 0.002 0.000 0.273 149 L C 1.282 178.117 176.870 -0.059 0.000 1.144 149 L CA 0.116 54.921 54.840 -0.058 0.000 0.863 149 L CB 1.012 43.031 42.059 -0.066 0.000 1.140 149 L HN 0.169 nan 8.230 nan 0.000 0.463 150 K N 2.111 122.482 120.400 -0.048 0.000 2.026 150 K HA -0.189 4.132 4.320 0.002 0.000 0.208 150 K C 1.467 178.037 176.600 -0.050 0.000 1.048 150 K CA 1.391 57.650 56.287 -0.047 0.000 0.929 150 K CB 0.090 32.569 32.500 -0.036 0.000 0.713 150 K HN 0.506 nan 8.250 nan 0.000 0.439 151 E N 0.551 120.724 120.200 -0.045 0.000 2.333 151 E HA -0.155 4.197 4.350 0.002 0.000 0.200 151 E C 1.080 177.650 176.600 -0.051 0.000 1.010 151 E CA 0.737 57.111 56.400 -0.043 0.000 0.841 151 E CB 0.038 29.715 29.700 -0.039 0.000 0.757 151 E HN 0.057 nan 8.360 nan 0.000 0.508 152 L N -0.010 121.174 121.223 -0.065 0.000 2.640 152 L HA 0.138 4.480 4.340 0.002 0.000 0.230 152 L C 0.474 177.283 176.870 -0.102 0.000 1.123 152 L CA 0.240 55.031 54.840 -0.082 0.000 0.900 152 L CB 0.007 42.007 42.059 -0.099 0.000 1.146 152 L HN -0.147 nan 8.230 nan 0.000 0.484 153 K N 0.176 120.523 120.400 -0.089 0.000 2.336 153 K HA 0.364 4.686 4.320 0.002 0.000 0.290 153 K C 0.877 177.430 176.600 -0.077 0.000 1.067 153 K CA 0.880 57.112 56.287 -0.093 0.000 0.962 153 K CB -0.241 32.215 32.500 -0.072 0.000 1.008 153 K HN 0.284 nan 8.250 nan 0.000 0.467 154 G N 4.005 112.753 108.800 -0.088 0.000 2.738 154 G HA2 -0.139 3.822 3.960 0.002 0.000 0.195 154 G HA3 -0.139 3.822 3.960 0.002 0.000 0.195 154 G C 0.553 175.411 174.900 -0.070 0.000 1.001 154 G CA -0.461 44.599 45.100 -0.066 0.000 0.759 154 G HN 0.531 nan 8.290 nan 0.000 0.494 155 K N 0.313 120.658 120.400 -0.091 0.000 2.360 155 K HA 0.409 4.731 4.320 0.002 0.000 0.196 155 K C 0.687 177.207 176.600 -0.133 0.000 1.049 155 K CA 0.030 56.263 56.287 -0.090 0.000 1.049 155 K CB 1.027 33.480 32.500 -0.078 0.000 0.881 155 K HN 0.367 nan 8.250 nan 0.000 0.542 156 I N 4.132 124.588 120.570 -0.190 0.000 2.312 156 I HA 0.223 4.395 4.170 0.002 0.000 0.291 156 I C -2.273 173.715 176.117 -0.216 0.000 1.031 156 I CA -2.912 58.210 61.300 -0.297 0.000 1.293 156 I CB 0.203 37.923 38.000 -0.466 0.000 1.403 156 I HN -0.211 nan 8.210 nan 0.000 0.484 157 P HA 0.128 nan 4.420 nan 0.000 0.275 157 P C -0.513 176.705 177.300 -0.138 0.000 1.228 157 P CA -0.371 62.704 63.100 -0.041 0.000 0.786 157 P CB 0.578 32.376 31.700 0.163 0.000 0.927 158 D N 1.810 122.159 120.400 -0.085 0.000 2.422 158 D HA 0.032 4.673 4.640 0.002 0.000 0.263 158 D C -0.063 176.047 176.300 -0.317 0.000 1.334 158 D CA 0.445 54.372 54.000 -0.122 0.000 1.105 158 D CB 0.007 40.785 40.800 -0.038 0.000 1.107 158 D HN 0.021 nan 8.370 nan 0.000 0.522 159 V N 3.818 123.489 119.914 -0.405 0.000 2.546 159 V HA 0.152 4.273 4.120 0.002 0.000 0.284 159 V C -1.900 174.098 176.094 -0.159 0.000 1.050 159 V CA -1.754 60.128 62.300 -0.697 0.000 0.981 159 V CB 1.121 32.686 31.823 -0.431 0.000 0.990 159 V HN 0.239 nan 8.190 nan 0.000 0.474 160 P HA 0.220 nan 4.420 nan 0.000 0.258 160 P C 0.908 178.281 177.300 0.121 0.000 1.187 160 P CA 1.446 64.566 63.100 0.033 0.000 0.767 160 P CB 0.346 32.084 31.700 0.064 0.000 0.770 161 G N 2.143 110.994 108.800 0.085 0.000 2.218 161 G HA2 -0.248 3.713 3.960 0.002 0.000 0.216 161 G HA3 -0.248 3.713 3.960 0.002 0.000 0.216 161 G C 0.277 175.107 174.900 -0.116 0.000 0.994 161 G CA -0.517 44.554 45.100 -0.048 0.000 0.637 161 G HN 0.428 nan 8.290 nan 0.000 0.505 162 F N 2.273 122.287 119.950 0.107 0.000 2.855 162 F HA 0.339 4.867 4.527 0.003 0.000 0.317 162 F C 2.006 177.677 175.800 -0.214 0.000 1.169 162 F CA 0.432 58.382 58.000 -0.083 0.000 1.299 162 F CB 0.750 39.747 39.000 -0.006 0.000 0.962 162 F HN 0.204 nan 8.300 nan 0.000 0.506 163 S N 0.317 116.077 115.700 0.099 0.000 2.387 163 S HA -0.174 4.298 4.470 0.002 0.000 0.226 163 S C 1.945 176.559 174.600 0.025 0.000 1.026 163 S CA 0.807 59.044 58.200 0.062 0.000 0.972 163 S CB -0.840 62.424 63.200 0.107 0.000 0.814 163 S HN 0.672 nan 8.310 nan 0.000 0.477 164 W N 2.637 123.962 121.300 0.041 0.000 2.421 164 W HA 0.189 4.851 4.660 0.002 0.000 0.270 164 W C 0.014 176.569 176.519 0.060 0.000 1.233 164 W CA -0.152 57.211 57.345 0.030 0.000 1.226 164 W CB -1.438 28.020 29.460 -0.004 0.000 1.121 164 W HN 0.001 nan 8.180 nan 0.000 0.579 165 V N 3.064 122.456 119.914 -0.870 0.000 2.763 165 V HA 0.145 4.267 4.120 0.002 0.000 0.306 165 V C 0.338 176.277 176.094 -0.258 0.000 1.059 165 V CA 0.768 62.617 62.300 -0.752 0.000 1.138 165 V CB 0.750 32.156 31.823 -0.695 0.000 0.940 165 V HN 0.024 nan 8.190 nan 0.000 0.489 166 T N 5.719 120.177 114.554 -0.161 0.000 3.031 166 T HA 0.346 4.698 4.350 0.002 0.000 0.305 166 T C -2.693 171.973 174.700 -0.055 0.000 0.985 166 T CA -0.995 61.062 62.100 -0.071 0.000 1.008 166 T CB 1.684 70.541 68.868 -0.018 0.000 1.005 166 T HN 0.451 nan 8.240 nan 0.000 0.444 167 P HA 0.054 nan 4.420 nan 0.000 0.255 167 P C 0.805 178.089 177.300 -0.027 0.000 1.173 167 P CA -0.096 62.978 63.100 -0.043 0.000 0.780 167 P CB -0.189 31.479 31.700 -0.053 0.000 0.758 168 C N 3.321 122.611 119.300 -0.017 0.000 3.038 168 C HA 0.453 4.915 4.460 0.002 0.000 0.279 168 C C 0.814 175.795 174.990 -0.016 0.000 1.276 168 C CA -0.697 58.316 59.018 -0.009 0.000 1.697 168 C CB -1.557 26.188 27.740 0.007 0.000 2.032 168 C HN 0.525 nan 8.230 nan 0.000 0.636 169 I N -1.417 119.139 120.570 -0.023 0.000 2.582 169 I HA 0.650 4.822 4.170 0.002 0.000 0.292 169 I C -0.582 175.517 176.117 -0.029 0.000 1.066 169 I CA -0.311 60.973 61.300 -0.026 0.000 1.053 169 I CB 1.966 39.948 38.000 -0.030 0.000 1.241 169 I HN -0.123 nan 8.210 nan 0.000 0.421 170 S N 3.208 118.893 115.700 -0.024 0.000 2.610 170 S HA 0.504 4.975 4.470 0.002 0.000 0.273 170 S C 1.292 175.882 174.600 -0.016 0.000 1.274 170 S CA -0.022 58.165 58.200 -0.023 0.000 1.023 170 S CB 1.816 65.003 63.200 -0.021 0.000 0.962 170 S HN 0.876 nan 8.310 nan 0.000 0.523 171 A N 2.158 124.970 122.820 -0.014 0.000 1.986 171 A HA -0.168 4.153 4.320 0.002 0.000 0.220 171 A C 1.657 179.267 177.584 0.043 0.000 1.171 171 A CA 1.789 53.826 52.037 0.000 0.000 0.640 171 A CB -0.546 18.452 19.000 -0.004 0.000 0.811 171 A HN 0.769 nan 8.150 nan 0.000 0.451 172 K N -0.094 120.332 120.400 0.044 0.000 2.458 172 K HA 0.127 4.449 4.320 0.002 0.000 0.194 172 K C -0.306 176.340 176.600 0.077 0.000 1.024 172 K CA 0.780 57.119 56.287 0.087 0.000 1.108 172 K CB 0.033 32.536 32.500 0.005 0.000 0.846 172 K HN 0.306 nan 8.250 nan 0.000 0.518 173 D N 0.539 120.977 120.400 0.063 0.000 2.571 173 D HA 0.140 4.781 4.640 0.002 0.000 0.239 173 D C -0.522 175.825 176.300 0.077 0.000 1.267 173 D CA -0.084 53.949 54.000 0.055 0.000 0.823 173 D CB 0.559 41.362 40.800 0.005 0.000 1.056 173 D HN 0.208 nan 8.370 nan 0.000 0.494 174 I N 1.056 121.680 120.570 0.091 0.000 2.686 174 I HA 0.368 4.539 4.170 0.002 0.000 0.295 174 I C -1.689 174.423 176.117 -0.009 0.000 1.114 174 I CA -0.766 60.534 61.300 0.001 0.000 1.038 174 I CB 2.581 40.500 38.000 -0.136 0.000 1.238 174 I HN -0.384 nan 8.210 nan 0.000 0.420 175 V N 7.611 127.509 119.914 -0.026 0.000 2.577 175 V HA 0.402 4.523 4.120 0.002 0.000 0.303 175 V C -1.062 175.057 176.094 0.042 0.000 1.042 175 V CA -0.596 61.713 62.300 0.015 0.000 0.872 175 V CB 1.850 33.750 31.823 0.129 0.000 0.998 175 V HN 0.580 nan 8.190 nan 0.000 0.423 176 Y N 4.479 124.898 120.300 0.198 0.000 2.320 176 Y HA 0.707 5.258 4.550 0.002 0.000 0.324 176 Y C 0.279 176.353 175.900 0.290 0.000 1.190 176 Y CA -0.806 57.441 58.100 0.245 0.000 1.215 176 Y CB 1.473 40.046 38.460 0.188 0.000 1.221 176 Y HN 0.415 nan 8.280 nan 0.000 0.486 177 I N 1.361 122.187 120.570 0.426 0.000 2.586 177 I HA 0.415 4.586 4.170 0.002 0.000 0.288 177 I C 0.330 176.555 176.117 0.179 0.000 1.147 177 I CA -0.363 61.109 61.300 0.285 0.000 1.047 177 I CB 2.075 40.170 38.000 0.158 0.000 1.244 177 I HN 0.785 nan 8.210 nan 0.000 0.429 178 G N 5.117 114.008 108.800 0.152 0.000 2.211 178 G HA2 -0.172 3.790 3.960 0.002 0.000 0.201 178 G HA3 -0.172 3.790 3.960 0.002 0.000 0.201 178 G C 0.167 175.087 174.900 0.033 0.000 0.997 178 G CA -0.711 44.430 45.100 0.068 0.000 0.652 178 G HN 0.456 nan 8.290 nan 0.000 0.500 179 L N 0.926 122.176 121.223 0.044 0.000 2.615 179 L HA 0.251 4.593 4.340 0.002 0.000 0.284 179 L C 1.729 178.560 176.870 -0.066 0.000 1.237 179 L CA 1.421 56.228 54.840 -0.055 0.000 0.905 179 L CB 0.211 42.197 42.059 -0.122 0.000 1.149 179 L HN 0.601 nan 8.230 nan 0.000 0.499 180 R N 0.415 120.847 120.500 -0.114 0.000 2.433 180 R HA 0.223 4.564 4.340 0.002 0.000 0.322 180 R C -0.794 175.445 176.300 -0.101 0.000 0.808 180 R CA -0.456 55.589 56.100 -0.092 0.000 1.046 180 R CB 0.172 30.435 30.300 -0.061 0.000 1.740 180 R HN 0.536 nan 8.270 nan 0.000 0.490 181 D N 1.160 121.487 120.400 -0.122 0.000 2.584 181 D HA 0.205 4.847 4.640 0.002 0.000 0.238 181 D C -1.447 174.846 176.300 -0.011 0.000 1.302 181 D CA -0.222 53.747 54.000 -0.051 0.000 0.884 181 D CB 1.631 42.431 40.800 -0.001 0.000 1.456 181 D HN 0.039 nan 8.370 nan 0.000 0.528 182 V N 2.015 121.886 119.914 -0.072 0.000 2.547 182 V HA 0.458 4.580 4.120 0.002 0.000 0.299 182 V C 0.350 176.414 176.094 -0.050 0.000 1.040 182 V CA -0.865 61.386 62.300 -0.082 0.000 0.913 182 V CB 1.860 33.582 31.823 -0.169 0.000 0.992 182 V HN 0.370 nan 8.190 nan 0.000 0.449 183 D N 4.674 125.062 120.400 -0.021 0.000 2.339 183 D HA 0.232 4.874 4.640 0.002 0.000 0.245 183 D C -1.545 174.763 176.300 0.014 0.000 1.115 183 D CA -1.533 52.465 54.000 -0.004 0.000 0.917 183 D CB 1.667 42.469 40.800 0.003 0.000 1.192 183 D HN 0.239 nan 8.370 nan 0.000 0.428 184 P HA -0.114 nan 4.420 nan 0.000 0.216 184 P C 1.327 178.680 177.300 0.089 0.000 1.153 184 P CA 1.381 64.516 63.100 0.058 0.000 0.858 184 P CB 0.238 31.953 31.700 0.025 0.000 0.789 185 G N -0.285 108.540 108.800 0.043 0.000 2.408 185 G HA2 -0.214 3.747 3.960 0.002 0.000 0.217 185 G HA3 -0.214 3.747 3.960 0.002 0.000 0.217 185 G C 1.437 176.386 174.900 0.082 0.000 1.150 185 G CA 0.461 45.588 45.100 0.044 0.000 0.776 185 G HN 0.278 nan 8.290 nan 0.000 0.542 186 E N -0.522 119.703 120.200 0.041 0.000 2.110 186 E HA -0.142 4.209 4.350 0.002 0.000 0.193 186 E C 2.072 178.678 176.600 0.010 0.000 0.988 186 E CA 0.670 57.072 56.400 0.003 0.000 0.804 186 E CB -0.308 29.366 29.700 -0.042 0.000 0.745 186 E HN 0.628 nan 8.360 nan 0.000 0.458 187 H N -0.354 118.673 119.070 -0.071 0.000 2.353 187 H HA -0.187 4.370 4.556 0.002 0.000 0.300 187 H C 2.101 177.402 175.328 -0.045 0.000 1.090 187 H CA 1.457 57.442 56.048 -0.106 0.000 1.327 187 H CB -0.031 29.680 29.762 -0.084 0.000 1.383 187 H HN 0.204 nan 8.280 nan 0.000 0.508 188 Y N 1.229 121.447 120.300 -0.137 0.000 2.207 188 Y HA -0.231 4.321 4.550 0.003 0.000 0.287 188 Y C 2.322 178.134 175.900 -0.146 0.000 1.156 188 Y CA 1.447 59.446 58.100 -0.168 0.000 1.182 188 Y CB -0.201 38.208 38.460 -0.085 0.000 0.979 188 Y HN 0.189 nan 8.280 nan 0.000 0.521 189 I N -0.175 120.380 120.570 -0.024 0.000 2.202 189 I HA -0.284 3.887 4.170 0.002 0.000 0.242 189 I C 2.463 178.495 176.117 -0.143 0.000 1.091 189 I CA 1.178 62.433 61.300 -0.076 0.000 1.368 189 I CB -1.567 36.426 38.000 -0.011 0.000 1.058 189 I HN 0.318 nan 8.210 nan 0.000 0.410 190 L N 0.636 121.777 121.223 -0.137 0.000 1.963 190 L HA -0.274 4.068 4.340 0.002 0.000 0.220 190 L C 2.779 179.582 176.870 -0.112 0.000 1.076 190 L CA 1.646 56.423 54.840 -0.106 0.000 0.772 190 L CB -0.760 41.184 42.059 -0.191 0.000 0.892 190 L HN 0.206 nan 8.230 nan 0.000 0.435 191 K N -0.422 119.838 120.400 -0.235 0.000 2.009 191 K HA -0.125 4.196 4.320 0.002 0.000 0.210 191 K C 2.051 178.505 176.600 -0.243 0.000 1.049 191 K CA 1.944 58.092 56.287 -0.231 0.000 0.929 191 K CB -1.219 31.057 32.500 -0.373 0.000 0.714 191 K HN 0.320 nan 8.250 nan 0.000 0.440 192 T N 2.694 117.016 114.554 -0.386 0.000 2.652 192 T HA -0.089 4.263 4.350 0.002 0.000 0.267 192 T C 1.953 176.533 174.700 -0.200 0.000 1.039 192 T CA 1.296 63.170 62.100 -0.376 0.000 1.153 192 T CB -0.256 68.251 68.868 -0.602 0.000 0.863 192 T HN 0.123 nan 8.240 nan 0.000 0.428 193 L N 0.511 121.642 121.223 -0.154 0.000 2.552 193 L HA 0.206 4.547 4.340 0.002 0.000 0.227 193 L C 1.789 178.632 176.870 -0.045 0.000 1.146 193 L CA 0.349 55.141 54.840 -0.081 0.000 0.858 193 L CB -0.858 41.166 42.059 -0.058 0.000 0.969 193 L HN 0.525 nan 8.230 nan 0.000 0.451 194 G N 1.568 110.339 108.800 -0.049 0.000 2.273 194 G HA2 -0.288 3.673 3.960 0.002 0.000 0.280 194 G HA3 -0.288 3.673 3.960 0.002 0.000 0.280 194 G C 0.171 175.087 174.900 0.027 0.000 1.047 194 G CA -0.117 44.975 45.100 -0.013 0.000 0.869 194 G HN 0.328 nan 8.290 nan 0.000 0.502 195 I N -0.260 120.344 120.570 0.057 0.000 2.588 195 I HA 0.177 4.349 4.170 0.002 0.000 0.283 195 I C 0.927 177.094 176.117 0.085 0.000 1.119 195 I CA -0.484 60.870 61.300 0.091 0.000 1.419 195 I CB 0.884 38.969 38.000 0.141 0.000 1.394 195 I HN 0.059 nan 8.210 nan 0.000 0.562 196 K N 7.361 127.714 120.400 -0.078 0.000 2.379 196 K HA 0.186 4.508 4.320 0.002 0.000 0.284 196 K C -1.164 175.342 176.600 -0.157 0.000 1.044 196 K CA 0.202 56.264 56.287 -0.375 0.000 0.974 196 K CB 0.230 32.157 32.500 -0.953 0.000 0.962 196 K HN 0.421 nan 8.250 nan 0.000 0.474 197 Y N 1.438 121.551 120.300 -0.311 0.000 2.571 197 Y HA 0.626 5.179 4.550 0.004 0.000 0.341 197 Y C -1.527 174.134 175.900 -0.398 0.000 1.076 197 Y CA -1.604 56.417 58.100 -0.132 0.000 1.029 197 Y CB 1.066 39.537 38.460 0.018 0.000 1.308 197 Y HN 0.320 nan 8.280 nan 0.000 0.461 198 F N 2.607 122.676 119.950 0.198 0.000 2.532 198 F HA 0.506 5.033 4.527 0.001 0.000 0.365 198 F C 0.257 176.171 175.800 0.190 0.000 1.112 198 F CA -0.686 57.380 58.000 0.110 0.000 1.082 198 F CB 1.599 40.625 39.000 0.044 0.000 1.319 198 F HN 0.730 nan 8.300 nan 0.000 0.457 199 S N 2.240 118.158 115.700 0.363 0.000 2.655 199 S HA 0.256 4.728 4.470 0.002 0.000 0.265 199 S C 1.433 176.128 174.600 0.158 0.000 1.240 199 S CA -0.830 57.496 58.200 0.211 0.000 0.986 199 S CB 0.871 64.157 63.200 0.142 0.000 0.985 199 S HN 0.488 nan 8.310 nan 0.000 0.562 200 M N 1.016 120.670 119.600 0.089 0.000 2.260 200 M HA -0.089 4.392 4.480 0.002 0.000 0.261 200 M C 2.129 178.473 176.300 0.073 0.000 1.066 200 M CA 1.542 56.884 55.300 0.070 0.000 1.082 200 M CB -2.414 30.209 32.600 0.039 0.000 1.388 200 M HN 0.851 nan 8.290 nan 0.000 0.419 201 T N 0.132 114.732 114.554 0.075 0.000 2.708 201 T HA -0.144 4.208 4.350 0.002 0.000 0.266 201 T C 1.720 176.470 174.700 0.083 0.000 1.037 201 T CA 1.531 63.672 62.100 0.068 0.000 1.146 201 T CB -0.091 68.816 68.868 0.064 0.000 0.865 201 T HN 0.321 nan 8.240 nan 0.000 0.435 202 E N 0.477 120.751 120.200 0.123 0.000 2.208 202 E HA -0.007 4.345 4.350 0.002 0.000 0.193 202 E C 2.223 178.914 176.600 0.151 0.000 0.988 202 E CA 0.295 56.787 56.400 0.152 0.000 0.828 202 E CB -0.351 29.483 29.700 0.222 0.000 0.763 202 E HN 0.253 nan 8.360 nan 0.000 0.478 203 V N 1.406 121.397 119.914 0.129 0.000 2.453 203 V HA -0.199 3.923 4.120 0.002 0.000 0.247 203 V C 1.386 177.504 176.094 0.040 0.000 1.048 203 V CA 1.716 64.059 62.300 0.070 0.000 1.049 203 V CB -0.347 31.512 31.823 0.060 0.000 0.672 203 V HN 0.226 nan 8.190 nan 0.000 0.457 204 D N -0.110 120.318 120.400 0.046 0.000 2.144 204 D HA -0.144 4.498 4.640 0.002 0.000 0.200 204 D C 2.249 178.564 176.300 0.026 0.000 0.978 204 D CA 1.180 55.198 54.000 0.030 0.000 0.833 204 D CB -0.139 40.680 40.800 0.032 0.000 0.961 204 D HN 0.367 nan 8.370 nan 0.000 0.470 205 R N 0.605 121.128 120.500 0.038 0.000 2.061 205 R HA -0.032 4.310 4.340 0.002 0.000 0.230 205 R C 2.302 178.619 176.300 0.027 0.000 1.140 205 R CA 0.938 57.058 56.100 0.034 0.000 0.940 205 R CB -0.191 30.136 30.300 0.044 0.000 0.839 205 R HN 0.143 nan 8.270 nan 0.000 0.429 206 L N -0.235 121.010 121.223 0.037 0.000 2.375 206 L HA 0.281 4.623 4.340 0.002 0.000 0.215 206 L C 0.860 177.719 176.870 -0.018 0.000 1.108 206 L CA 0.314 55.166 54.840 0.020 0.000 0.830 206 L CB -0.208 41.877 42.059 0.044 0.000 0.959 206 L HN 0.558 nan 8.230 nan 0.000 0.457 207 G N 0.495 109.280 108.800 -0.026 0.000 2.721 207 G HA2 -0.236 3.725 3.960 0.002 0.000 0.686 207 G HA3 -0.236 3.725 3.960 0.002 0.000 0.686 207 G C 0.065 174.906 174.900 -0.098 0.000 1.236 207 G CA -0.273 44.789 45.100 -0.063 0.000 0.786 207 G HN 0.008 nan 8.290 nan 0.000 0.616 208 I N 2.401 122.894 120.570 -0.129 0.000 2.423 208 I HA 0.030 4.202 4.170 0.002 0.000 0.254 208 I C 2.598 178.612 176.117 -0.172 0.000 1.151 208 I CA 2.967 64.186 61.300 -0.133 0.000 1.421 208 I CB -0.555 37.378 38.000 -0.111 0.000 1.079 208 I HN 0.918 nan 8.210 nan 0.000 0.431 209 G N -0.162 108.462 108.800 -0.293 0.000 2.459 209 G HA2 -0.348 3.614 3.960 0.002 0.000 0.217 209 G HA3 -0.348 3.614 3.960 0.002 0.000 0.217 209 G C 1.751 176.619 174.900 -0.053 0.000 1.183 209 G CA 1.033 45.983 45.100 -0.249 0.000 0.776 209 G HN 0.296 nan 8.290 nan 0.000 0.552 210 K N 0.056 120.412 120.400 -0.073 0.000 2.296 210 K HA 0.147 4.469 4.320 0.002 0.000 0.200 210 K C 2.448 178.979 176.600 -0.116 0.000 1.048 210 K CA 0.463 56.721 56.287 -0.049 0.000 0.966 210 K CB -0.393 32.092 32.500 -0.026 0.000 0.754 210 K HN 0.172 nan 8.250 nan 0.000 0.466 211 V N 0.636 120.426 119.914 -0.206 0.000 2.343 211 V HA -0.238 3.884 4.120 0.002 0.000 0.247 211 V C 2.169 177.963 176.094 -0.500 0.000 1.051 211 V CA 1.485 63.461 62.300 -0.539 0.000 1.036 211 V CB -0.382 31.155 31.823 -0.477 0.000 0.654 211 V HN 0.345 nan 8.190 nan 0.000 0.451 212 M N -0.698 118.798 119.600 -0.174 0.000 2.254 212 M HA -0.089 4.392 4.480 0.002 0.000 0.265 212 M C 2.107 178.380 176.300 -0.044 0.000 1.066 212 M CA 1.370 56.627 55.300 -0.072 0.000 1.123 212 M CB -1.074 31.579 32.600 0.089 0.000 1.388 212 M HN 0.524 nan 8.290 nan 0.000 0.425 213 E N 0.565 120.754 120.200 -0.019 0.000 2.072 213 E HA -0.174 4.177 4.350 0.002 0.000 0.190 213 E C 1.651 178.263 176.600 0.022 0.000 0.982 213 E CA 1.117 57.523 56.400 0.010 0.000 0.803 213 E CB 0.144 29.858 29.700 0.023 0.000 0.755 213 E HN 0.548 nan 8.360 nan 0.000 0.453 214 E N -0.346 119.858 120.200 0.007 0.000 2.152 214 E HA -0.104 4.247 4.350 0.002 0.000 0.192 214 E C 2.001 178.704 176.600 0.172 0.000 0.983 214 E CA 1.355 57.823 56.400 0.112 0.000 0.818 214 E CB 0.105 29.929 29.700 0.206 0.000 0.758 214 E HN 0.234 nan 8.360 nan 0.000 0.467 215 T N 1.367 115.941 114.554 0.033 0.000 2.737 215 T HA -0.064 4.288 4.350 0.002 0.000 0.265 215 T C 1.917 176.708 174.700 0.153 0.000 1.038 215 T CA 0.711 62.885 62.100 0.122 0.000 1.144 215 T CB -0.092 68.762 68.868 -0.023 0.000 0.866 215 T HN 0.085 nan 8.240 nan 0.000 0.434 216 L N 0.844 122.113 121.223 0.077 0.000 2.141 216 L HA -0.035 4.306 4.340 0.002 0.000 0.209 216 L C 2.830 179.749 176.870 0.083 0.000 1.094 216 L CA 0.890 55.769 54.840 0.066 0.000 0.763 216 L CB -0.520 41.550 42.059 0.019 0.000 0.908 216 L HN 0.291 nan 8.230 nan 0.000 0.437 217 S N -0.731 115.028 115.700 0.098 0.000 2.383 217 S HA -0.232 4.239 4.470 0.002 0.000 0.227 217 S C 2.047 176.720 174.600 0.121 0.000 1.026 217 S CA 0.884 59.138 58.200 0.090 0.000 0.981 217 S CB -0.265 62.987 63.200 0.088 0.000 0.818 217 S HN 0.484 nan 8.310 nan 0.000 0.472 218 Y N 1.522 121.852 120.300 0.050 0.000 2.200 218 Y HA 0.054 4.604 4.550 0.001 0.000 0.290 218 Y C 1.855 177.774 175.900 0.032 0.000 1.137 218 Y CA 1.746 59.875 58.100 0.048 0.000 1.163 218 Y CB -0.185 38.324 38.460 0.081 0.000 0.988 218 Y HN 0.246 nan 8.280 nan 0.000 0.518 219 L N -0.751 120.584 121.223 0.187 0.000 2.162 219 L HA -0.077 4.265 4.340 0.002 0.000 0.205 219 L C 1.748 178.617 176.870 -0.001 0.000 1.086 219 L CA 0.758 55.642 54.840 0.074 0.000 0.778 219 L CB -0.195 41.949 42.059 0.143 0.000 0.928 219 L HN 0.227 nan 8.230 nan 0.000 0.446 220 L N -1.161 120.071 121.223 0.016 0.000 2.640 220 L HA 0.198 4.540 4.340 0.002 0.000 0.230 220 L C 2.321 179.181 176.870 -0.016 0.000 1.123 220 L CA 0.109 54.946 54.840 -0.005 0.000 0.900 220 L CB -0.407 41.652 42.059 0.000 0.000 1.146 220 L HN 0.166 nan 8.230 nan 0.000 0.484 221 G N 1.060 109.848 108.800 -0.019 0.000 2.587 221 G HA2 -0.260 3.702 3.960 0.002 0.000 0.217 221 G HA3 -0.260 3.702 3.960 0.002 0.000 0.217 221 G C 1.600 176.479 174.900 -0.034 0.000 1.240 221 G CA 0.480 45.567 45.100 -0.022 0.000 0.794 221 G HN 0.178 nan 8.290 nan 0.000 0.580 222 R N 1.140 121.606 120.500 -0.056 0.000 2.113 222 R HA -0.085 4.256 4.340 0.002 0.000 0.244 222 R C 0.853 177.132 176.300 -0.036 0.000 1.142 222 R CA 1.858 57.927 56.100 -0.052 0.000 0.953 222 R CB -0.866 29.390 30.300 -0.072 0.000 0.860 222 R HN 0.672 nan 8.270 nan 0.000 0.438 223 K N -0.806 119.574 120.400 -0.034 0.000 2.625 223 K HA 0.272 4.593 4.320 0.002 0.000 0.284 223 K C -1.240 175.348 176.600 -0.021 0.000 0.984 223 K CA -0.913 55.360 56.287 -0.023 0.000 0.865 223 K CB 1.361 33.849 32.500 -0.021 0.000 1.468 223 K HN -0.356 nan 8.250 nan 0.000 0.407 224 K N 2.536 122.926 120.400 -0.017 0.000 2.336 224 K HA 0.147 4.468 4.320 0.002 0.000 0.290 224 K C -0.348 176.243 176.600 -0.015 0.000 1.067 224 K CA -0.052 56.224 56.287 -0.018 0.000 0.962 224 K CB 0.297 32.785 32.500 -0.019 0.000 1.008 224 K HN 0.662 nan 8.250 nan 0.000 0.467 225 R N 1.918 122.407 120.500 -0.018 0.000 2.807 225 R HA 0.551 4.893 4.340 0.002 0.000 0.276 225 R C -2.903 173.378 176.300 -0.032 0.000 0.979 225 R CA -2.372 53.717 56.100 -0.017 0.000 0.928 225 R CB -0.363 29.930 30.300 -0.012 0.000 1.191 225 R HN 0.118 nan 8.270 nan 0.000 0.471 226 P HA -0.000 nan 4.420 nan 0.000 0.266 226 P C -0.672 176.611 177.300 -0.028 0.000 1.186 226 P CA 0.353 63.402 63.100 -0.086 0.000 0.767 226 P CB 0.406 31.995 31.700 -0.185 0.000 0.820 227 I N 2.003 122.581 120.570 0.014 0.000 2.436 227 I HA 0.272 4.443 4.170 0.002 0.000 0.289 227 I C -0.043 176.159 176.117 0.141 0.000 1.010 227 I CA -0.614 60.720 61.300 0.056 0.000 1.098 227 I CB 1.521 39.535 38.000 0.023 0.000 1.266 227 I HN 0.396 nan 8.210 nan 0.000 0.434 228 H N 6.363 125.485 119.070 0.086 0.000 2.511 228 H HA 0.506 5.064 4.556 0.002 0.000 0.328 228 H C -1.358 174.051 175.328 0.135 0.000 1.044 228 H CA -0.640 55.511 56.048 0.172 0.000 1.212 228 H CB 1.419 31.289 29.762 0.181 0.000 1.428 228 H HN 0.409 nan 8.280 nan 0.000 0.483 229 L N 4.685 125.792 121.223 -0.193 0.000 2.262 229 L HA 0.387 4.728 4.340 0.002 0.000 0.288 229 L C -0.618 176.196 176.870 -0.092 0.000 1.035 229 L CA 0.007 54.812 54.840 -0.058 0.000 0.820 229 L CB 1.200 43.233 42.059 -0.043 0.000 1.204 229 L HN 0.567 nan 8.230 nan 0.000 0.424 230 S N 5.473 121.197 115.700 0.040 0.000 2.434 230 S HA 0.421 4.892 4.470 0.002 0.000 0.318 230 S C -0.851 173.652 174.600 -0.163 0.000 1.062 230 S CA -0.411 57.764 58.200 -0.041 0.000 1.116 230 S CB -0.273 62.830 63.200 -0.161 0.000 0.977 230 S HN 0.437 nan 8.310 nan 0.000 0.480 231 F N 4.810 124.625 119.950 -0.225 0.000 2.334 231 F HA 0.364 4.892 4.527 0.002 0.000 0.367 231 F C 0.100 175.730 175.800 -0.283 0.000 1.115 231 F CA -1.205 56.669 58.000 -0.210 0.000 1.116 231 F CB 0.749 39.666 39.000 -0.138 0.000 1.230 231 F HN 0.421 nan 8.300 nan 0.000 0.484 232 D N 5.217 125.450 120.400 -0.278 0.000 2.347 232 D HA 0.080 4.721 4.640 0.002 0.000 0.235 232 D C 1.354 177.669 176.300 0.025 0.000 1.149 232 D CA -0.106 53.778 54.000 -0.195 0.000 0.850 232 D CB 1.518 42.240 40.800 -0.131 0.000 1.061 232 D HN 0.460 nan 8.370 nan 0.000 0.487 233 V N 2.151 122.194 119.914 0.215 0.000 2.660 233 V HA -0.235 3.887 4.120 0.002 0.000 0.257 233 V C 1.294 177.505 176.094 0.196 0.000 1.088 233 V CA 2.002 64.489 62.300 0.312 0.000 1.106 233 V CB -0.765 31.183 31.823 0.209 0.000 0.686 233 V HN 0.550 nan 8.190 nan 0.000 0.481 234 D N 1.027 121.504 120.400 0.127 0.000 2.352 234 D HA 0.097 4.739 4.640 0.002 0.000 0.232 234 D C 1.860 178.191 176.300 0.053 0.000 1.055 234 D CA 0.874 54.944 54.000 0.116 0.000 0.891 234 D CB -0.372 40.523 40.800 0.158 0.000 0.897 234 D HN 0.462 nan 8.370 nan 0.000 0.529 235 G N 0.011 108.811 108.800 -0.000 0.000 2.464 235 G HA2 0.058 4.019 3.960 0.002 0.000 0.217 235 G HA3 0.058 4.019 3.960 0.002 0.000 0.217 235 G C 0.764 175.665 174.900 0.002 0.000 1.138 235 G CA -0.036 45.019 45.100 -0.076 0.000 0.793 235 G HN 0.289 nan 8.290 nan 0.000 0.539 236 L N 0.648 121.928 121.223 0.094 0.000 2.379 236 L HA 0.273 4.615 4.340 0.002 0.000 0.269 236 L C 0.177 177.175 176.870 0.213 0.000 1.084 236 L CA -0.926 54.014 54.840 0.166 0.000 0.802 236 L CB 1.031 43.226 42.059 0.227 0.000 1.175 236 L HN 0.060 nan 8.230 nan 0.000 0.448 237 D N 3.554 124.134 120.400 0.299 0.000 2.525 237 D HA -0.020 4.621 4.640 0.002 0.000 0.235 237 D C -1.557 174.881 176.300 0.230 0.000 1.137 237 D CA -0.989 53.173 54.000 0.270 0.000 0.868 237 D CB 1.516 42.519 40.800 0.338 0.000 1.180 237 D HN 0.320 nan 8.370 nan 0.000 0.465 238 P HA -0.133 nan 4.420 nan 0.000 0.229 238 P C 0.937 178.230 177.300 -0.013 0.000 1.150 238 P CA 0.713 63.851 63.100 0.064 0.000 0.765 238 P CB 0.020 31.746 31.700 0.043 0.000 0.783 239 S N -2.616 113.000 115.700 -0.140 0.000 2.558 239 S HA 0.095 4.566 4.470 0.002 0.000 0.217 239 S C 1.251 175.562 174.600 -0.481 0.000 0.975 239 S CA -0.020 57.967 58.200 -0.354 0.000 0.912 239 S CB -0.877 62.000 63.200 -0.539 0.000 0.776 239 S HN 0.021 nan 8.310 nan 0.000 0.526 240 F N 2.136 122.125 119.950 0.065 0.000 2.667 240 F HA 0.274 4.803 4.527 0.003 0.000 0.288 240 F C 1.223 177.081 175.800 0.096 0.000 1.086 240 F CA 0.288 58.342 58.000 0.089 0.000 1.297 240 F CB 0.197 39.291 39.000 0.156 0.000 1.059 240 F HN 0.277 nan 8.300 nan 0.000 0.624 241 T N -1.525 113.187 114.554 0.263 0.000 3.585 241 T HA 0.271 4.623 4.350 0.002 0.000 0.252 241 T C -2.046 172.727 174.700 0.123 0.000 1.382 241 T CA -1.606 60.605 62.100 0.186 0.000 1.584 241 T CB 0.725 69.717 68.868 0.207 0.000 0.892 241 T HN -0.132 nan 8.240 nan 0.000 0.671 242 P HA 0.037 nan 4.420 nan 0.000 0.217 242 P C 0.870 178.206 177.300 0.060 0.000 1.150 242 P CA 0.568 63.700 63.100 0.055 0.000 0.832 242 P CB -0.100 31.615 31.700 0.025 0.000 0.787 243 A N 0.196 123.053 122.820 0.062 0.000 3.030 243 A HA 0.323 4.645 4.320 0.002 0.000 0.273 243 A C 0.314 177.940 177.584 0.070 0.000 1.841 243 A CA 0.444 52.516 52.037 0.058 0.000 1.479 243 A CB -1.377 17.653 19.000 0.050 0.000 1.048 243 A HN 0.196 nan 8.150 nan 0.000 0.612 244 T N -0.629 113.971 114.554 0.076 0.000 2.894 244 T HA 0.504 4.855 4.350 0.002 0.000 0.309 244 T C 1.322 176.077 174.700 0.093 0.000 1.208 244 T CA 0.248 62.403 62.100 0.091 0.000 1.016 244 T CB 1.372 70.306 68.868 0.111 0.000 1.192 244 T HN 0.529 nan 8.240 nan 0.000 0.491 245 G N 1.220 110.083 108.800 0.105 0.000 2.443 245 G HA2 0.066 4.028 3.960 0.002 0.000 0.219 245 G HA3 0.066 4.028 3.960 0.002 0.000 0.219 245 G C 0.650 175.621 174.900 0.119 0.000 1.131 245 G CA 1.236 46.400 45.100 0.106 0.000 0.775 245 G HN 1.012 nan 8.290 nan 0.000 0.547 246 T N -0.708 113.933 114.554 0.145 0.000 3.418 246 T HA 0.503 4.854 4.350 0.002 0.000 0.315 246 T C -3.063 171.764 174.700 0.212 0.000 1.447 246 T CA -1.608 60.588 62.100 0.161 0.000 1.641 246 T CB 2.469 71.403 68.868 0.109 0.000 0.904 246 T HN 0.021 nan 8.240 nan 0.000 0.640 247 P HA 0.456 nan 4.420 nan 0.000 0.280 247 P C -0.655 176.701 177.300 0.094 0.000 1.244 247 P CA -0.376 62.792 63.100 0.114 0.000 0.784 247 P CB 1.606 33.357 31.700 0.085 0.000 0.913 248 V N 3.954 123.904 119.914 0.061 0.000 2.588 248 V HA 0.222 4.343 4.120 0.002 0.000 0.304 248 V C 0.806 176.915 176.094 0.024 0.000 1.042 248 V CA -0.999 61.317 62.300 0.028 0.000 0.877 248 V CB 1.897 33.699 31.823 -0.036 0.000 0.996 248 V HN 0.501 nan 8.190 nan 0.000 0.425 249 V N 1.552 121.480 119.914 0.023 0.000 3.051 249 V HA 0.763 4.884 4.120 0.002 0.000 0.306 249 V C 1.181 177.291 176.094 0.026 0.000 1.083 249 V CA 0.494 62.809 62.300 0.025 0.000 1.104 249 V CB 0.509 32.343 31.823 0.017 0.000 1.027 249 V HN 1.912 nan 8.190 nan 0.000 0.483 250 G N 1.499 110.323 108.800 0.041 0.000 2.225 250 G HA2 -0.015 3.947 3.960 0.002 0.000 0.264 250 G HA3 -0.015 3.947 3.960 0.002 0.000 0.264 250 G C 0.425 175.358 174.900 0.056 0.000 1.060 250 G CA 0.246 45.374 45.100 0.046 0.000 0.833 250 G HN 1.772 nan 8.290 nan 0.000 0.498 251 G N -1.236 107.613 108.800 0.082 0.000 2.532 251 G HA2 0.684 4.646 3.960 0.002 0.000 0.291 251 G HA3 0.684 4.646 3.960 0.002 0.000 0.291 251 G C 0.499 175.465 174.900 0.109 0.000 1.349 251 G CA -1.081 44.069 45.100 0.083 0.000 1.038 251 G HN 0.688 nan 8.290 nan 0.000 0.518 252 L N 0.621 121.895 121.223 0.085 0.000 2.461 252 L HA 0.255 4.596 4.340 0.002 0.000 0.272 252 L C 1.511 178.409 176.870 0.048 0.000 1.197 252 L CA -0.499 54.376 54.840 0.058 0.000 0.836 252 L CB 0.678 42.756 42.059 0.033 0.000 1.105 252 L HN 0.703 nan 8.230 nan 0.000 0.477 253 T N -1.508 113.023 114.554 -0.038 0.000 2.788 253 T HA 0.052 4.404 4.350 0.002 0.000 0.280 253 T C 0.897 175.275 174.700 -0.537 0.000 0.984 253 T CA -0.236 61.687 62.100 -0.294 0.000 0.972 253 T CB 0.565 69.362 68.868 -0.118 0.000 1.039 253 T HN 0.506 nan 8.240 nan 0.000 0.530 254 Y N 1.256 120.820 120.300 -1.228 0.000 2.128 254 Y HA -0.101 4.451 4.550 0.003 0.000 0.284 254 Y C 2.852 178.569 175.900 -0.306 0.000 1.154 254 Y CA 1.631 59.300 58.100 -0.717 0.000 1.149 254 Y CB -0.271 37.810 38.460 -0.631 0.000 0.976 254 Y HN 0.617 nan 8.280 nan 0.000 0.505 255 R N 0.156 120.589 120.500 -0.111 0.000 2.091 255 R HA -0.194 4.148 4.340 0.002 0.000 0.238 255 R C 2.124 178.385 176.300 -0.065 0.000 1.136 255 R CA 2.028 58.092 56.100 -0.060 0.000 0.959 255 R CB -0.321 29.979 30.300 0.000 0.000 0.856 255 R HN 0.515 nan 8.270 nan 0.000 0.437 256 E N -0.750 119.408 120.200 -0.071 0.000 2.274 256 E HA -0.071 4.280 4.350 0.002 0.000 0.194 256 E C 1.984 178.592 176.600 0.013 0.000 0.996 256 E CA 0.801 57.196 56.400 -0.007 0.000 0.840 256 E CB 0.010 29.701 29.700 -0.016 0.000 0.772 256 E HN 0.492 nan 8.360 nan 0.000 0.491 257 G N 1.170 109.929 108.800 -0.067 0.000 2.394 257 G HA2 -0.185 3.777 3.960 0.002 0.000 0.215 257 G HA3 -0.185 3.777 3.960 0.002 0.000 0.215 257 G C 1.546 176.388 174.900 -0.096 0.000 1.165 257 G CA 0.213 45.303 45.100 -0.017 0.000 0.784 257 G HN 0.087 nan 8.290 nan 0.000 0.535 258 L N -1.092 120.004 121.223 -0.213 0.000 2.217 258 L HA 0.055 4.396 4.340 0.002 0.000 0.211 258 L C 2.522 179.339 176.870 -0.088 0.000 1.107 258 L CA 0.610 55.325 54.840 -0.208 0.000 0.783 258 L CB -0.336 41.562 42.059 -0.268 0.000 0.919 258 L HN 0.251 nan 8.230 nan 0.000 0.442 259 Y N 0.975 121.209 120.300 -0.111 0.000 2.163 259 Y HA -0.210 4.341 4.550 0.002 0.000 0.288 259 Y C 2.393 178.261 175.900 -0.054 0.000 1.136 259 Y CA 1.337 59.394 58.100 -0.072 0.000 1.147 259 Y CB -0.100 38.323 38.460 -0.062 0.000 0.987 259 Y HN -0.025 nan 8.280 nan 0.000 0.509 260 I N -0.246 120.323 120.570 -0.001 0.000 2.118 260 I HA -0.413 3.759 4.170 0.002 0.000 0.241 260 I C 2.457 178.510 176.117 -0.107 0.000 1.070 260 I CA 2.292 63.571 61.300 -0.034 0.000 1.327 260 I CB -0.856 37.189 38.000 0.075 0.000 1.034 260 I HN 0.372 nan 8.210 nan 0.000 0.405 261 T N -1.943 112.556 114.554 -0.091 0.000 2.821 261 T HA -0.135 4.216 4.350 0.002 0.000 0.267 261 T C 1.614 176.223 174.700 -0.152 0.000 1.046 261 T CA 1.128 63.152 62.100 -0.127 0.000 1.139 261 T CB -0.467 68.297 68.868 -0.174 0.000 0.871 261 T HN 0.409 nan 8.240 nan 0.000 0.454 262 E N 0.832 120.916 120.200 -0.193 0.000 2.150 262 E HA -0.106 4.246 4.350 0.002 0.000 0.193 262 E C 2.458 178.960 176.600 -0.163 0.000 0.985 262 E CA 0.924 57.225 56.400 -0.166 0.000 0.814 262 E CB -0.017 29.567 29.700 -0.193 0.000 0.752 262 E HN 0.478 nan 8.360 nan 0.000 0.466 263 E N 0.568 120.576 120.200 -0.320 0.000 2.107 263 E HA -0.093 4.258 4.350 0.002 0.000 0.191 263 E C 2.121 178.631 176.600 -0.149 0.000 0.982 263 E CA 0.621 56.848 56.400 -0.289 0.000 0.809 263 E CB -0.032 29.414 29.700 -0.423 0.000 0.756 263 E HN 0.357 nan 8.360 nan 0.000 0.459 264 I N 0.385 120.883 120.570 -0.119 0.000 2.394 264 I HA -0.263 3.909 4.170 0.002 0.000 0.251 264 I C 2.424 178.496 176.117 -0.075 0.000 1.136 264 I CA 0.842 62.092 61.300 -0.083 0.000 1.425 264 I CB -0.313 37.645 38.000 -0.070 0.000 1.079 264 I HN 0.060 nan 8.210 nan 0.000 0.425 265 Y N 2.302 122.497 120.300 -0.175 0.000 2.181 265 Y HA -0.222 4.330 4.550 0.003 0.000 0.288 265 Y C 2.294 178.127 175.900 -0.112 0.000 1.146 265 Y CA 1.595 59.597 58.100 -0.163 0.000 1.164 265 Y CB -0.214 38.143 38.460 -0.172 0.000 0.982 265 Y HN -0.038 nan 8.280 nan 0.000 0.515 266 K N -0.317 119.958 120.400 -0.208 0.000 2.442 266 K HA -0.100 4.222 4.320 0.002 0.000 0.198 266 K C 2.030 178.490 176.600 -0.234 0.000 1.042 266 K CA 1.312 57.438 56.287 -0.269 0.000 0.958 266 K CB -0.233 32.208 32.500 -0.097 0.000 0.766 266 K HN 0.580 nan 8.250 nan 0.000 0.474 267 T N -2.389 112.051 114.554 -0.190 0.000 2.867 267 T HA -0.041 4.311 4.350 0.002 0.000 0.268 267 T C 1.610 176.212 174.700 -0.164 0.000 1.057 267 T CA 1.109 63.127 62.100 -0.136 0.000 1.136 267 T CB -0.294 68.517 68.868 -0.096 0.000 0.874 267 T HN 0.331 nan 8.240 nan 0.000 0.466 268 G N 0.969 109.626 108.800 -0.239 0.000 2.143 268 G HA2 -0.199 3.763 3.960 0.002 0.000 0.248 268 G HA3 -0.199 3.763 3.960 0.002 0.000 0.248 268 G C 0.530 175.352 174.900 -0.131 0.000 0.991 268 G CA 0.435 45.397 45.100 -0.230 0.000 0.689 268 G HN 0.593 nan 8.290 nan 0.000 0.522 269 L N -0.645 120.514 121.223 -0.106 0.000 2.766 269 L HA 0.397 4.738 4.340 0.002 0.000 0.242 269 L C 1.173 178.014 176.870 -0.049 0.000 1.136 269 L CA -0.571 54.228 54.840 -0.069 0.000 0.933 269 L CB 0.297 42.323 42.059 -0.055 0.000 1.241 269 L HN 0.270 nan 8.230 nan 0.000 0.522 270 L N 0.904 122.094 121.223 -0.056 0.000 2.513 270 L HA -0.027 4.315 4.340 0.002 0.000 0.272 270 L C 1.107 177.982 176.870 0.008 0.000 1.187 270 L CA 0.976 55.794 54.840 -0.036 0.000 0.895 270 L CB 0.916 42.919 42.059 -0.093 0.000 1.147 270 L HN 0.175 nan 8.230 nan 0.000 0.483 271 S N 1.831 117.567 115.700 0.060 0.000 2.679 271 S HA 0.531 5.002 4.470 0.002 0.000 0.258 271 S C 0.382 174.996 174.600 0.022 0.000 1.068 271 S CA 0.140 58.385 58.200 0.075 0.000 1.115 271 S CB 0.343 63.597 63.200 0.091 0.000 1.078 271 S HN 0.904 nan 8.310 nan 0.000 0.603 272 G N 1.178 110.019 108.800 0.068 0.000 2.753 272 G HA2 0.627 4.588 3.960 0.002 0.000 0.297 272 G HA3 0.627 4.588 3.960 0.002 0.000 0.297 272 G C -2.103 172.612 174.900 -0.307 0.000 1.430 272 G CA -0.613 44.431 45.100 -0.092 0.000 1.040 272 G HN 0.445 nan 8.290 nan 0.000 0.530 273 L N 0.965 122.051 121.223 -0.228 0.000 2.445 273 L HA 0.809 5.151 4.340 0.002 0.000 0.262 273 L C -1.705 175.109 176.870 -0.093 0.000 0.974 273 L CA -0.742 53.974 54.840 -0.208 0.000 0.822 273 L CB 2.505 44.514 42.059 -0.085 0.000 1.339 273 L HN 0.427 nan 8.230 nan 0.000 0.409 274 D N 5.365 125.727 120.400 -0.063 0.000 2.498 274 D HA 0.513 5.154 4.640 0.002 0.000 0.247 274 D C -0.850 175.454 176.300 0.007 0.000 1.070 274 D CA -0.014 53.999 54.000 0.022 0.000 0.842 274 D CB 2.697 43.548 40.800 0.085 0.000 1.361 274 D HN 0.313 nan 8.370 nan 0.000 0.484 275 I N 3.010 123.583 120.570 0.005 0.000 2.437 275 I HA 0.270 4.441 4.170 0.002 0.000 0.279 275 I C -0.146 175.963 176.117 -0.014 0.000 1.028 275 I CA -0.441 60.856 61.300 -0.006 0.000 1.142 275 I CB 0.667 38.653 38.000 -0.023 0.000 1.266 275 I HN 0.173 nan 8.210 nan 0.000 0.461 276 M N 4.155 123.712 119.600 -0.071 0.000 2.821 276 M HA 0.480 4.961 4.480 0.002 0.000 0.304 276 M C 0.780 177.055 176.300 -0.042 0.000 1.233 276 M CA -0.489 54.747 55.300 -0.106 0.000 0.851 276 M CB 0.840 33.224 32.600 -0.359 0.000 1.723 276 M HN 0.317 nan 8.290 nan 0.000 0.493 277 E N -0.980 119.223 120.200 0.004 0.000 2.883 277 E HA -0.126 4.225 4.350 0.002 0.000 0.271 277 E C -0.817 175.826 176.600 0.072 0.000 1.049 277 E CA 0.348 56.785 56.400 0.062 0.000 0.817 277 E CB -2.384 27.360 29.700 0.074 0.000 1.407 277 E HN 0.500 nan 8.360 nan 0.000 0.434 278 V N 1.876 121.827 119.914 0.061 0.000 2.427 278 V HA 0.232 4.353 4.120 0.002 0.000 0.268 278 V C 0.716 176.845 176.094 0.059 0.000 1.046 278 V CA -0.317 62.021 62.300 0.062 0.000 0.970 278 V CB 1.275 33.129 31.823 0.052 0.000 1.001 278 V HN 0.125 nan 8.190 nan 0.000 0.476 279 N N 7.008 125.743 118.700 0.058 0.000 2.623 279 N HA 0.381 5.122 4.740 0.002 0.000 0.256 279 N C -2.061 173.474 175.510 0.042 0.000 1.045 279 N CA -2.044 51.035 53.050 0.048 0.000 0.863 279 N CB 2.464 40.980 38.487 0.049 0.000 1.182 279 N HN 0.162 nan 8.380 nan 0.000 0.523 280 P HA -0.061 nan 4.420 nan 0.000 0.215 280 P C 0.785 178.101 177.300 0.026 0.000 1.153 280 P CA 1.141 64.260 63.100 0.031 0.000 0.853 280 P CB 0.344 32.061 31.700 0.028 0.000 0.788 281 S N -1.180 114.534 115.700 0.024 0.000 2.653 281 S HA 0.038 4.509 4.470 0.002 0.000 0.233 281 S C 1.335 175.947 174.600 0.020 0.000 0.970 281 S CA 0.641 58.852 58.200 0.019 0.000 0.947 281 S CB -0.829 62.380 63.200 0.015 0.000 0.771 281 S HN 0.153 nan 8.310 nan 0.000 0.538 282 L N 0.226 121.464 121.223 0.026 0.000 2.731 282 L HA 0.286 4.628 4.340 0.002 0.000 0.240 282 L C 1.283 178.169 176.870 0.027 0.000 1.120 282 L CA -0.326 54.530 54.840 0.028 0.000 0.913 282 L CB 0.033 42.114 42.059 0.037 0.000 1.213 282 L HN 0.242 nan 8.230 nan 0.000 0.515 283 G N -0.174 108.642 108.800 0.026 0.000 2.467 283 G HA2 0.132 4.093 3.960 0.002 0.000 0.257 283 G HA3 0.132 4.093 3.960 0.002 0.000 0.257 283 G C 0.557 175.467 174.900 0.016 0.000 1.227 283 G CA -0.296 44.817 45.100 0.022 0.000 0.835 283 G HN 0.054 nan 8.290 nan 0.000 0.556 284 K N -0.349 120.059 120.400 0.012 0.000 2.167 284 K HA 0.013 4.335 4.320 0.002 0.000 0.203 284 K C 1.278 177.882 176.600 0.006 0.000 1.052 284 K CA 1.190 57.482 56.287 0.008 0.000 0.956 284 K CB 0.097 32.600 32.500 0.005 0.000 0.735 284 K HN 0.662 nan 8.250 nan 0.000 0.451 285 T N -2.602 111.955 114.554 0.005 0.000 2.907 285 T HA 0.288 4.640 4.350 0.002 0.000 0.292 285 T C -2.588 172.116 174.700 0.006 0.000 1.043 285 T CA -2.135 59.967 62.100 0.004 0.000 1.003 285 T CB 2.136 71.004 68.868 -0.001 0.000 1.084 285 T HN -0.295 nan 8.240 nan 0.000 0.483 286 P HA -0.057 nan 4.420 nan 0.000 0.223 286 P C 1.338 178.642 177.300 0.008 0.000 1.144 286 P CA 0.515 63.620 63.100 0.007 0.000 0.783 286 P CB 0.226 31.929 31.700 0.006 0.000 0.771 287 E N 0.655 120.857 120.200 0.004 0.000 2.028 287 E HA -0.179 4.172 4.350 0.002 0.000 0.190 287 E C 1.676 178.280 176.600 0.006 0.000 0.984 287 E CA 1.227 57.628 56.400 0.002 0.000 0.800 287 E CB -0.277 29.421 29.700 -0.004 0.000 0.758 287 E HN 0.302 nan 8.360 nan 0.000 0.448 288 E N 0.142 120.345 120.200 0.005 0.000 2.209 288 E HA -0.139 4.212 4.350 0.002 0.000 0.196 288 E C 2.172 178.786 176.600 0.024 0.000 0.993 288 E CA 0.988 57.394 56.400 0.011 0.000 0.819 288 E CB 0.132 29.837 29.700 0.008 0.000 0.745 288 E HN 0.107 nan 8.360 nan 0.000 0.477 289 V N 1.280 121.207 119.914 0.022 0.000 2.283 289 V HA -0.244 3.878 4.120 0.002 0.000 0.243 289 V C 2.727 178.839 176.094 0.031 0.000 1.039 289 V CA 2.220 64.537 62.300 0.028 0.000 1.016 289 V CB -0.839 30.997 31.823 0.022 0.000 0.650 289 V HN 0.490 nan 8.190 nan 0.000 0.449 290 T N -0.980 113.588 114.554 0.024 0.000 2.788 290 T HA -0.281 4.070 4.350 0.002 0.000 0.268 290 T C 1.970 176.690 174.700 0.034 0.000 1.044 290 T CA 1.626 63.741 62.100 0.025 0.000 1.139 290 T CB -0.431 68.447 68.868 0.016 0.000 0.867 290 T HN 0.377 nan 8.240 nan 0.000 0.454 291 R N 1.026 121.546 120.500 0.034 0.000 2.083 291 R HA -0.128 4.213 4.340 0.002 0.000 0.237 291 R C 2.460 178.811 176.300 0.084 0.000 1.137 291 R CA 2.053 58.182 56.100 0.048 0.000 0.951 291 R CB -0.911 29.411 30.300 0.037 0.000 0.851 291 R HN 0.463 nan 8.270 nan 0.000 0.434 292 T N 0.506 115.107 114.554 0.078 0.000 2.708 292 T HA -0.104 4.248 4.350 0.002 0.000 0.266 292 T C 1.887 176.635 174.700 0.080 0.000 1.037 292 T CA 1.522 63.678 62.100 0.094 0.000 1.146 292 T CB -0.210 68.705 68.868 0.078 0.000 0.865 292 T HN 0.046 nan 8.240 nan 0.000 0.435 293 V N 2.560 122.508 119.914 0.058 0.000 2.295 293 V HA -0.193 3.929 4.120 0.002 0.000 0.246 293 V C 2.444 178.565 176.094 0.046 0.000 1.049 293 V CA 1.638 63.964 62.300 0.044 0.000 1.024 293 V CB -0.703 31.140 31.823 0.033 0.000 0.648 293 V HN 0.422 nan 8.190 nan 0.000 0.447 294 N N 0.105 118.839 118.700 0.057 0.000 2.104 294 N HA -0.146 4.595 4.740 0.002 0.000 0.190 294 N C 1.894 177.470 175.510 0.111 0.000 1.024 294 N CA 1.968 55.059 53.050 0.068 0.000 0.853 294 N CB -0.725 37.798 38.487 0.061 0.000 1.008 294 N HN 0.456 nan 8.380 nan 0.000 0.424 295 T N 0.652 115.301 114.554 0.159 0.000 2.821 295 T HA -0.000 4.351 4.350 0.002 0.000 0.267 295 T C 1.926 176.651 174.700 0.041 0.000 1.046 295 T CA 1.188 63.431 62.100 0.238 0.000 1.139 295 T CB -0.262 68.788 68.868 0.304 0.000 0.871 295 T HN 0.341 nan 8.240 nan 0.000 0.454 296 A N 0.987 123.814 122.820 0.011 0.000 1.873 296 A HA -0.036 4.286 4.320 0.002 0.000 0.215 296 A C 2.562 180.089 177.584 -0.096 0.000 1.186 296 A CA 1.305 53.297 52.037 -0.076 0.000 0.616 296 A CB -1.019 17.965 19.000 -0.027 0.000 0.823 296 A HN 0.340 nan 8.150 nan 0.000 0.442 297 V N -0.034 119.860 119.914 -0.033 0.000 2.343 297 V HA -0.250 3.872 4.120 0.002 0.000 0.247 297 V C 3.038 179.107 176.094 -0.043 0.000 1.051 297 V CA 1.924 64.208 62.300 -0.027 0.000 1.036 297 V CB -1.210 30.614 31.823 0.001 0.000 0.654 297 V HN 0.617 nan 8.190 nan 0.000 0.451 298 A N -0.287 122.516 122.820 -0.029 0.000 1.933 298 A HA -0.166 4.156 4.320 0.002 0.000 0.218 298 A C 2.079 179.566 177.584 -0.161 0.000 1.175 298 A CA 1.808 53.816 52.037 -0.049 0.000 0.628 298 A CB -0.484 18.544 19.000 0.046 0.000 0.814 298 A HN 0.434 nan 8.150 nan 0.000 0.444 299 I N -0.210 120.216 120.570 -0.241 0.000 2.286 299 I HA -0.136 4.036 4.170 0.002 0.000 0.245 299 I C 2.514 178.452 176.117 -0.298 0.000 1.104 299 I CA 1.848 62.933 61.300 -0.358 0.000 1.397 299 I CB -0.800 36.842 38.000 -0.597 0.000 1.072 299 I HN 0.231 nan 8.210 nan 0.000 0.417 300 T N 0.694 115.120 114.554 -0.213 0.000 2.746 300 T HA -0.119 4.232 4.350 0.002 0.000 0.267 300 T C 2.031 176.740 174.700 0.015 0.000 1.039 300 T CA 1.210 63.254 62.100 -0.093 0.000 1.142 300 T CB -0.333 68.536 68.868 0.002 0.000 0.866 300 T HN 0.219 nan 8.240 nan 0.000 0.444 301 L N 0.761 121.978 121.223 -0.009 0.000 2.046 301 L HA -0.096 4.245 4.340 0.002 0.000 0.208 301 L C 3.076 179.893 176.870 -0.088 0.000 1.077 301 L CA 1.221 56.070 54.840 0.015 0.000 0.747 301 L CB -0.731 41.312 42.059 -0.026 0.000 0.896 301 L HN 0.249 nan 8.230 nan 0.000 0.432 302 A N -0.777 121.941 122.820 -0.171 0.000 1.940 302 A HA -0.240 4.081 4.320 0.002 0.000 0.219 302 A C 2.343 179.736 177.584 -0.319 0.000 1.176 302 A CA 1.830 53.722 52.037 -0.241 0.000 0.631 302 A CB -1.185 17.681 19.000 -0.223 0.000 0.814 302 A HN 0.564 nan 8.150 nan 0.000 0.446 303 C N -1.961 117.130 119.300 -0.348 0.000 2.422 303 C HA -0.026 4.436 4.460 0.002 0.000 0.286 303 C C 1.060 175.619 174.990 -0.718 0.000 1.412 303 C CA 0.420 59.118 59.018 -0.534 0.000 1.786 303 C CB -1.675 25.620 27.740 -0.742 0.000 1.835 303 C HN 0.552 nan 8.230 nan 0.000 0.533 304 F N -0.142 119.687 119.950 -0.202 0.000 2.855 304 F HA 0.452 4.981 4.527 0.003 0.000 0.317 304 F C 1.432 176.886 175.800 -0.577 0.000 1.169 304 F CA 0.449 58.327 58.000 -0.204 0.000 1.299 304 F CB -0.175 38.770 39.000 -0.092 0.000 0.962 304 F HN 0.215 nan 8.300 nan 0.000 0.506 305 G N -0.079 107.926 108.800 -1.324 0.000 2.259 305 G HA2 -0.225 3.736 3.960 0.002 0.000 0.217 305 G HA3 -0.225 3.736 3.960 0.002 0.000 0.217 305 G C -0.009 174.552 174.900 -0.566 0.000 1.001 305 G CA -0.443 43.874 45.100 -1.304 0.000 0.627 305 G HN 0.189 nan 8.290 nan 0.000 0.501 306 L N 2.240 123.251 121.223 -0.353 0.000 2.698 306 L HA 0.569 4.910 4.340 0.002 0.000 0.272 306 L C 0.652 177.410 176.870 -0.188 0.000 1.154 306 L CA 1.212 55.933 54.840 -0.197 0.000 0.964 306 L CB -0.318 41.662 42.059 -0.131 0.000 1.272 306 L HN 0.761 nan 8.230 nan 0.000 0.483 307 A N 5.854 128.594 122.820 -0.134 0.000 2.317 307 A HA 0.486 4.807 4.320 0.002 0.000 0.327 307 A C 1.093 178.650 177.584 -0.045 0.000 1.178 307 A CA -0.654 51.332 52.037 -0.085 0.000 0.817 307 A CB 0.821 19.790 19.000 -0.053 0.000 1.189 307 A HN 0.830 nan 8.150 nan 0.000 0.489 308 R N 0.644 121.128 120.500 -0.027 0.000 2.193 308 R HA -0.135 4.206 4.340 0.002 0.000 0.229 308 R C 1.464 177.767 176.300 0.005 0.000 1.110 308 R CA 1.778 57.876 56.100 -0.003 0.000 0.988 308 R CB 0.053 30.361 30.300 0.013 0.000 0.871 308 R HN 0.962 nan 8.270 nan 0.000 0.458 309 E N -0.210 119.994 120.200 0.008 0.000 2.427 309 E HA 0.083 4.435 4.350 0.002 0.000 0.196 309 E C 0.558 177.164 176.600 0.010 0.000 1.028 309 E CA 0.433 56.841 56.400 0.014 0.000 0.864 309 E CB 0.294 30.008 29.700 0.023 0.000 0.813 309 E HN 0.219 nan 8.360 nan 0.000 0.514 310 G N 0.095 108.895 108.800 0.000 0.000 2.497 310 G HA2 -0.049 3.912 3.960 0.002 0.000 0.686 310 G HA3 -0.049 3.912 3.960 0.002 0.000 0.686 310 G C -1.574 173.326 174.900 -0.001 0.000 1.288 310 G CA -0.577 44.522 45.100 -0.003 0.000 0.899 310 G HN 0.183 nan 8.290 nan 0.000 0.608 311 N N -0.334 118.364 118.700 -0.004 0.000 2.264 311 N HA 0.779 5.520 4.740 0.002 0.000 0.288 311 N C -0.697 174.830 175.510 0.028 0.000 1.094 311 N CA -0.640 52.398 53.050 -0.020 0.000 0.817 311 N CB 1.957 40.420 38.487 -0.040 0.000 1.604 311 N HN 1.106 nan 8.380 nan 0.000 0.473 312 H N -1.564 117.504 119.070 -0.003 0.000 2.996 312 H HA 0.594 5.152 4.556 0.002 0.000 0.368 312 H C -1.361 174.064 175.328 0.162 0.000 1.185 312 H CA -0.965 55.103 56.048 0.033 0.000 1.160 312 H CB 1.006 30.707 29.762 -0.101 0.000 1.820 312 H HN 0.011 nan 8.280 nan 0.000 0.547 313 K N 2.305 122.943 120.400 0.396 0.000 2.098 313 K HA 0.200 4.521 4.320 0.002 0.000 0.257 313 K C -1.814 174.965 176.600 0.299 0.000 0.999 313 K CA -2.728 53.700 56.287 0.234 0.000 0.924 313 K CB 0.656 33.258 32.500 0.171 0.000 1.028 313 K HN 0.597 nan 8.250 nan 0.000 0.466 314 P HA -0.124 nan 4.420 nan 0.000 0.234 314 P C 0.761 178.093 177.300 0.053 0.000 1.162 314 P CA 0.766 63.937 63.100 0.119 0.000 0.759 314 P CB -0.101 31.635 31.700 0.060 0.000 0.813 315 I N -1.697 118.854 120.570 -0.031 0.000 3.394 315 I HA 0.420 4.592 4.170 0.002 0.000 0.264 315 I C -0.050 175.887 176.117 -0.301 0.000 1.184 315 I CA -0.345 60.850 61.300 -0.175 0.000 0.890 315 I CB -0.477 37.372 38.000 -0.252 0.000 1.619 315 I HN -0.276 nan 8.210 nan 0.000 0.820 316 D N -0.628 119.565 120.400 -0.345 0.000 2.217 316 D HA 0.334 4.975 4.640 0.002 0.000 0.243 316 D C -0.254 175.784 176.300 -0.437 0.000 1.054 316 D CA -0.279 53.545 54.000 -0.292 0.000 0.838 316 D CB 0.918 41.644 40.800 -0.122 0.000 1.162 316 D HN 0.413 nan 8.370 nan 0.000 0.472 317 Y N 1.806 122.089 120.300 -0.027 0.000 2.481 317 Y HA 0.327 4.878 4.550 0.002 0.000 0.258 317 Y C 0.571 176.456 175.900 -0.025 0.000 1.103 317 Y CA -0.091 57.993 58.100 -0.026 0.000 1.287 317 Y CB 0.444 38.877 38.460 -0.045 0.000 1.108 317 Y HN 0.156 nan 8.280 nan 0.000 0.529 318 L N 0.000 121.271 121.223 0.080 0.000 2.949 318 L HA 0.000 4.341 4.340 0.002 0.000 0.249 318 L CA 0.000 54.867 54.840 0.044 0.000 0.813 318 L CB 0.000 42.081 42.059 0.037 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502