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 2dr3_1_E DATA FIRST_RESID 2 DATA SEQUENCE TRRVKTGIPG VDEILHGGIP ERNVVLLSGG PGTGKTIFSQ QFLWNGLKMG DATA SEQUENCE EPGIYVALEE HPVQVRQNMA QFGWDVKPYE EKGMFAMVDA FTAGIGKXXE DATA SEQUENCE YEKYIVHDLT DIREFIEVLR QAIRDINAKR VVVDSVTTLY INKPAMARSI DATA SEQUENCE ILQLKRVLAG TGCTSIFVSQ VSVGXXXXXX PGVEHGVDGI IRLDLDEIDG DATA SEQUENCE ELKRSLIVWK MRGTSHSMRR HPFDITDKGI IVYPDKVLKR GKVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.709 174.700 0.015 0.000 1.109 2 T CA 0.000 62.109 62.100 0.015 0.000 1.349 2 T CB 0.000 68.878 68.868 0.017 0.000 0.612 3 R N 1.372 121.879 120.500 0.012 0.000 2.522 3 R HA 0.332 4.672 4.340 0.000 0.000 0.284 3 R C -0.299 176.011 176.300 0.016 0.000 1.032 3 R CA -0.302 55.805 56.100 0.011 0.000 1.049 3 R CB 0.337 30.642 30.300 0.007 0.000 0.956 3 R HN 0.465 nan 8.270 nan 0.000 0.422 4 R N 2.662 123.173 120.500 0.018 0.000 2.732 4 R HA 0.398 4.738 4.340 0.000 0.000 0.278 4 R C -0.947 175.370 176.300 0.028 0.000 0.976 4 R CA -1.002 55.113 56.100 0.026 0.000 0.963 4 R CB 1.918 32.235 30.300 0.030 0.000 1.150 4 R HN 0.333 nan 8.270 nan 0.000 0.478 5 V N 3.036 122.979 119.914 0.047 0.000 2.334 5 V HA 0.282 4.402 4.120 0.000 0.000 0.281 5 V C 0.107 176.254 176.094 0.089 0.000 1.016 5 V CA -0.826 61.514 62.300 0.068 0.000 0.832 5 V CB 1.278 33.175 31.823 0.123 0.000 0.999 5 V HN 0.493 nan 8.190 nan 0.000 0.439 6 K N 2.700 123.127 120.400 0.045 0.000 2.349 6 K HA 0.179 4.499 4.320 0.000 0.000 0.289 6 K C 1.431 178.067 176.600 0.059 0.000 1.064 6 K CA 0.218 56.526 56.287 0.035 0.000 0.947 6 K CB 0.964 33.461 32.500 -0.005 0.000 1.007 6 K HN 0.882 nan 8.250 nan 0.000 0.478 7 T N -0.128 114.486 114.554 0.100 0.000 2.867 7 T HA -0.027 4.323 4.350 0.000 0.000 0.268 7 T C 1.614 176.306 174.700 -0.012 0.000 1.057 7 T CA 0.843 63.038 62.100 0.159 0.000 1.136 7 T CB -0.283 68.606 68.868 0.036 0.000 0.874 7 T HN 0.824 nan 8.240 nan 0.000 0.466 8 G N 1.483 110.255 108.800 -0.047 0.000 2.184 8 G HA2 -0.235 3.725 3.960 0.000 0.000 0.264 8 G HA3 -0.235 3.725 3.960 0.000 0.000 0.264 8 G C 0.108 174.952 174.900 -0.093 0.000 0.975 8 G CA 0.184 45.241 45.100 -0.070 0.000 0.642 8 G HN 0.704 nan 8.290 nan 0.000 0.536 9 I N 2.422 122.901 120.570 -0.152 0.000 2.379 9 I HA 0.250 4.421 4.170 0.000 0.000 0.290 9 I C -1.817 174.216 176.117 -0.140 0.000 1.063 9 I CA -2.067 59.114 61.300 -0.200 0.000 1.351 9 I CB 0.898 38.650 38.000 -0.413 0.000 1.410 9 I HN -0.150 nan 8.210 nan 0.000 0.505 10 P HA -0.088 nan 4.420 nan 0.000 0.257 10 P C 0.958 178.188 177.300 -0.117 0.000 1.162 10 P CA 1.143 64.189 63.100 -0.090 0.000 0.762 10 P CB 0.412 32.062 31.700 -0.083 0.000 0.753 11 G N 1.719 110.467 108.800 -0.088 0.000 2.320 11 G HA2 -0.339 3.621 3.960 0.000 0.000 0.242 11 G HA3 -0.339 3.621 3.960 0.000 0.000 0.242 11 G C 1.105 175.954 174.900 -0.085 0.000 1.033 11 G CA 0.255 45.299 45.100 -0.093 0.000 0.620 11 G HN 0.388 nan 8.290 nan 0.000 0.517 12 V N 1.617 121.482 119.914 -0.080 0.000 2.261 12 V HA -0.125 3.995 4.120 0.000 0.000 0.246 12 V C 2.520 178.603 176.094 -0.019 0.000 1.047 12 V CA 2.757 65.029 62.300 -0.047 0.000 1.015 12 V CB -0.516 31.265 31.823 -0.070 0.000 0.642 12 V HN 0.444 nan 8.190 nan 0.000 0.446 13 D N -0.318 120.071 120.400 -0.018 0.000 2.218 13 D HA -0.154 4.486 4.640 0.000 0.000 0.204 13 D C 2.161 178.484 176.300 0.039 0.000 0.976 13 D CA 1.068 55.075 54.000 0.012 0.000 0.853 13 D CB -0.096 40.709 40.800 0.007 0.000 0.939 13 D HN 0.524 nan 8.370 nan 0.000 0.481 14 E N 0.307 120.522 120.200 0.026 0.000 2.072 14 E HA 0.016 4.366 4.350 0.000 0.000 0.190 14 E C 2.205 178.882 176.600 0.128 0.000 0.982 14 E CA 0.211 56.645 56.400 0.057 0.000 0.803 14 E CB -0.104 29.605 29.700 0.015 0.000 0.755 14 E HN 0.289 nan 8.360 nan 0.000 0.453 15 I N 0.348 120.944 120.570 0.044 0.000 2.493 15 I HA -0.182 3.988 4.170 0.000 0.000 0.254 15 I C 1.438 177.581 176.117 0.044 0.000 1.160 15 I CA 0.853 62.178 61.300 0.042 0.000 1.445 15 I CB 0.051 38.016 38.000 -0.059 0.000 1.086 15 I HN 0.095 nan 8.210 nan 0.000 0.433 16 L N -0.328 120.923 121.223 0.045 0.000 2.611 16 L HA 0.108 4.448 4.340 0.000 0.000 0.229 16 L C 0.114 177.041 176.870 0.095 0.000 1.137 16 L CA 0.147 54.992 54.840 0.007 0.000 0.901 16 L CB -0.667 41.396 42.059 0.007 0.000 1.098 16 L HN 0.338 nan 8.230 nan 0.000 0.456 17 H N -0.233 118.865 119.070 0.046 0.000 2.748 17 H HA -0.208 4.348 4.556 0.000 0.000 0.322 17 H C 1.291 176.633 175.328 0.023 0.000 1.208 17 H CA -0.023 56.044 56.048 0.033 0.000 1.151 17 H CB -1.083 28.703 29.762 0.040 0.000 1.505 17 H HN 0.647 nan 8.280 nan 0.000 0.429 18 G N -1.674 107.202 108.800 0.128 0.000 2.541 18 G HA2 0.101 4.061 3.960 0.000 0.000 0.201 18 G HA3 0.101 4.061 3.960 0.000 0.000 0.201 18 G C 0.559 175.491 174.900 0.054 0.000 1.026 18 G CA 0.399 45.542 45.100 0.072 0.000 0.687 18 G HN 1.532 nan 8.290 nan 0.000 0.492 19 G N -0.709 108.125 108.800 0.056 0.000 2.359 19 G HA2 0.393 4.353 3.960 0.000 0.000 0.303 19 G HA3 0.393 4.353 3.960 0.000 0.000 0.303 19 G C -0.612 174.306 174.900 0.030 0.000 1.293 19 G CA -0.340 44.784 45.100 0.040 0.000 0.964 19 G HN 1.001 nan 8.290 nan 0.000 0.531 20 I N 2.138 122.724 120.570 0.027 0.000 2.533 20 I HA 0.212 4.382 4.170 0.000 0.000 0.284 20 I C -1.868 174.259 176.117 0.017 0.000 1.109 20 I CA -1.334 59.969 61.300 0.006 0.000 1.412 20 I CB 1.107 39.104 38.000 -0.005 0.000 1.396 20 I HN 0.101 nan 8.210 nan 0.000 0.543 21 P HA -0.005 nan 4.420 nan 0.000 0.266 21 P C -0.184 177.119 177.300 0.007 0.000 1.215 21 P CA -0.078 63.028 63.100 0.009 0.000 0.763 21 P CB 0.364 32.067 31.700 0.005 0.000 0.806 22 E N 4.101 124.310 120.200 0.014 0.000 2.467 22 E HA -0.134 4.216 4.350 0.000 0.000 0.264 22 E C 0.362 176.964 176.600 0.004 0.000 1.020 22 E CA 0.074 56.484 56.400 0.016 0.000 0.945 22 E CB 0.145 29.853 29.700 0.014 0.000 0.942 22 E HN 0.351 nan 8.360 nan 0.000 0.449 23 R N 0.564 121.067 120.500 0.004 0.000 3.840 23 R HA -0.180 4.160 4.340 0.000 0.000 0.464 23 R C -0.655 175.625 176.300 -0.033 0.000 0.986 23 R CA 0.689 56.784 56.100 -0.009 0.000 1.305 23 R CB -2.223 28.072 30.300 -0.007 0.000 1.950 23 R HN 0.541 nan 8.270 nan 0.000 0.526 24 N N 0.657 119.332 118.700 -0.041 0.000 2.529 24 N HA 0.286 5.026 4.740 0.000 0.000 0.278 24 N C -0.399 175.026 175.510 -0.141 0.000 1.146 24 N CA -0.139 52.863 53.050 -0.080 0.000 0.980 24 N CB 1.149 39.594 38.487 -0.071 0.000 1.124 24 N HN -0.053 nan 8.380 nan 0.000 0.458 25 V N 2.588 122.371 119.914 -0.217 0.000 2.364 25 V HA 0.289 4.409 4.120 0.000 0.000 0.272 25 V C -0.105 175.782 176.094 -0.345 0.000 1.036 25 V CA -0.707 61.355 62.300 -0.397 0.000 0.880 25 V CB 1.179 32.632 31.823 -0.615 0.000 0.991 25 V HN 0.288 nan 8.190 nan 0.000 0.460 26 V N 6.458 126.178 119.914 -0.322 0.000 2.370 26 V HA 0.360 4.480 4.120 0.000 0.000 0.283 26 V C -0.095 175.875 176.094 -0.208 0.000 1.023 26 V CA -0.587 61.567 62.300 -0.243 0.000 0.857 26 V CB 1.566 33.249 31.823 -0.234 0.000 0.985 26 V HN 0.694 nan 8.190 nan 0.000 0.443 27 L N 6.087 127.220 121.223 -0.151 0.000 2.313 27 L HA 0.448 4.789 4.340 0.000 0.000 0.282 27 L C -0.469 176.327 176.870 -0.123 0.000 1.092 27 L CA 0.081 54.880 54.840 -0.069 0.000 0.831 27 L CB 0.997 43.030 42.059 -0.044 0.000 1.159 27 L HN 0.621 nan 8.230 nan 0.000 0.442 28 L N 5.194 126.344 121.223 -0.123 0.000 2.283 28 L HA 0.488 4.828 4.340 0.000 0.000 0.281 28 L C -0.243 176.541 176.870 -0.142 0.000 1.033 28 L CA 0.457 55.166 54.840 -0.218 0.000 0.848 28 L CB 0.970 42.854 42.059 -0.292 0.000 1.226 28 L HN 0.689 nan 8.230 nan 0.000 0.429 29 S N 3.166 118.785 115.700 -0.136 0.000 2.509 29 S HA 0.978 5.448 4.470 0.000 0.000 0.297 29 S C -0.237 174.314 174.600 -0.082 0.000 1.118 29 S CA 0.163 58.306 58.200 -0.096 0.000 1.074 29 S CB 1.149 64.285 63.200 -0.106 0.000 1.038 29 S HN 1.041 nan 8.310 nan 0.000 0.498 30 G N 1.773 110.542 108.800 -0.051 0.000 2.387 30 G HA2 0.504 4.464 3.960 0.000 0.000 0.294 30 G HA3 0.504 4.464 3.960 0.000 0.000 0.294 30 G C -0.216 174.680 174.900 -0.006 0.000 1.509 30 G CA -0.209 44.877 45.100 -0.023 0.000 0.806 30 G HN 0.992 nan 8.290 nan 0.000 0.546 31 G N -0.165 108.638 108.800 0.006 0.000 2.611 31 G HA2 0.660 4.620 3.960 0.000 0.000 0.273 31 G HA3 0.660 4.620 3.960 0.000 0.000 0.273 31 G C -2.045 172.870 174.900 0.024 0.000 1.305 31 G CA -0.893 44.214 45.100 0.011 0.000 1.010 31 G HN 0.585 nan 8.290 nan 0.000 0.509 32 P HA 0.138 nan 4.420 nan 0.000 0.268 32 P C 0.676 178.003 177.300 0.045 0.000 1.205 32 P CA 1.199 64.320 63.100 0.035 0.000 0.771 32 P CB 0.865 32.582 31.700 0.029 0.000 0.858 33 G N 2.655 111.490 108.800 0.058 0.000 2.225 33 G HA2 -0.274 3.686 3.960 0.000 0.000 0.267 33 G HA3 -0.274 3.686 3.960 0.000 0.000 0.267 33 G C 0.633 175.587 174.900 0.090 0.000 1.024 33 G CA 0.677 45.820 45.100 0.072 0.000 0.784 33 G HN 0.741 nan 8.290 nan 0.000 0.507 34 T N -3.060 111.557 114.554 0.105 0.000 3.086 34 T HA 0.459 4.809 4.350 0.000 0.000 0.250 34 T C 2.005 176.864 174.700 0.265 0.000 1.074 34 T CA 1.152 63.346 62.100 0.157 0.000 0.988 34 T CB 0.596 69.539 68.868 0.126 0.000 0.988 34 T HN 2.117 nan 8.240 nan 0.000 0.530 35 G N 1.794 110.719 108.800 0.209 0.000 2.130 35 G HA2 -0.252 3.708 3.960 0.000 0.000 0.216 35 G HA3 -0.252 3.708 3.960 0.000 0.000 0.216 35 G C 0.685 175.686 174.900 0.170 0.000 0.999 35 G CA 0.269 45.510 45.100 0.235 0.000 0.686 35 G HN 0.538 nan 8.290 nan 0.000 0.515 36 K N -0.497 119.967 120.400 0.105 0.000 2.062 36 K HA -0.011 4.309 4.320 0.000 0.000 0.205 36 K C 2.579 179.263 176.600 0.138 0.000 1.051 36 K CA 1.663 57.984 56.287 0.056 0.000 0.941 36 K CB -0.259 32.245 32.500 0.007 0.000 0.719 36 K HN 0.323 nan 8.250 nan 0.000 0.440 37 T N 2.052 116.694 114.554 0.147 0.000 2.708 37 T HA -0.098 4.252 4.350 0.000 0.000 0.266 37 T C 1.980 176.796 174.700 0.194 0.000 1.037 37 T CA 1.184 63.400 62.100 0.193 0.000 1.146 37 T CB -0.228 68.741 68.868 0.168 0.000 0.865 37 T HN 0.116 nan 8.240 nan 0.000 0.435 38 I N 0.278 120.925 120.570 0.129 0.000 2.163 38 I HA -0.152 4.018 4.170 0.000 0.000 0.243 38 I C 2.166 178.371 176.117 0.146 0.000 1.085 38 I CA 1.368 62.702 61.300 0.057 0.000 1.347 38 I CB -0.428 37.518 38.000 -0.089 0.000 1.044 38 I HN 0.132 nan 8.210 nan 0.000 0.408 39 F N 1.675 121.628 119.950 0.005 0.000 2.095 39 F HA -0.269 4.258 4.527 0.000 0.000 0.298 39 F C 2.711 178.518 175.800 0.011 0.000 1.104 39 F CA 1.962 59.942 58.000 -0.034 0.000 1.232 39 F CB -0.428 38.512 39.000 -0.099 0.000 0.987 39 F HN -0.066 nan 8.300 nan 0.000 0.475 40 S N -0.067 115.895 115.700 0.437 0.000 2.356 40 S HA -0.245 4.225 4.470 0.000 0.000 0.223 40 S C 1.859 176.655 174.600 0.327 0.000 1.032 40 S CA 1.548 59.985 58.200 0.395 0.000 1.005 40 S CB -0.454 62.949 63.200 0.338 0.000 0.867 40 S HN 0.534 nan 8.310 nan 0.000 0.449 41 Q N 0.612 120.547 119.800 0.225 0.000 2.167 41 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 41 Q C 2.345 178.149 176.000 -0.325 0.000 0.970 41 Q CA 1.019 56.862 55.803 0.066 0.000 0.855 41 Q CB -0.145 28.658 28.738 0.108 0.000 0.911 41 Q HN 0.573 nan 8.270 nan 0.000 0.438 42 Q N 0.005 119.538 119.800 -0.446 0.000 2.046 42 Q HA -0.194 4.146 4.340 0.000 0.000 0.200 42 Q C 1.829 177.592 176.000 -0.394 0.000 0.975 42 Q CA 1.245 56.582 55.803 -0.777 0.000 0.836 42 Q CB -0.116 28.362 28.738 -0.433 0.000 0.896 42 Q HN 0.357 nan 8.270 nan 0.000 0.428 43 F N 0.878 120.623 119.950 -0.342 0.000 2.091 43 F HA -0.265 4.262 4.527 0.000 0.000 0.299 43 F C 1.552 177.256 175.800 -0.161 0.000 1.103 43 F CA 1.576 59.442 58.000 -0.224 0.000 1.228 43 F CB -0.317 38.627 39.000 -0.093 0.000 0.984 43 F HN 0.067 nan 8.300 nan 0.000 0.477 44 L N -1.090 120.001 121.223 -0.221 0.000 2.023 44 L HA -0.225 4.115 4.340 0.000 0.000 0.205 44 L C 2.582 179.251 176.870 -0.336 0.000 1.073 44 L CA 1.463 56.139 54.840 -0.272 0.000 0.745 44 L CB -1.187 40.936 42.059 0.107 0.000 0.900 44 L HN 0.446 nan 8.230 nan 0.000 0.435 45 W N 1.864 122.818 121.300 -0.577 0.000 2.317 45 W HA -0.277 4.383 4.660 0.000 0.000 0.318 45 W C 2.278 178.462 176.519 -0.559 0.000 1.227 45 W CA 1.906 58.835 57.345 -0.695 0.000 1.269 45 W CB -0.322 28.466 29.460 -1.120 0.000 1.155 45 W HN 0.289 nan 8.180 nan 0.000 0.484 46 N N 0.299 118.758 118.700 -0.402 0.000 2.205 46 N HA -0.143 4.597 4.740 0.000 0.000 0.186 46 N C 1.860 177.129 175.510 -0.403 0.000 1.015 46 N CA 1.869 54.711 53.050 -0.348 0.000 0.862 46 N CB -1.227 37.130 38.487 -0.216 0.000 0.986 46 N HN 0.309 nan 8.380 nan 0.000 0.429 47 G N 1.451 109.976 108.800 -0.458 0.000 2.418 47 G HA2 -0.159 3.801 3.960 0.000 0.000 0.217 47 G HA3 -0.159 3.801 3.960 0.000 0.000 0.217 47 G C 1.718 176.373 174.900 -0.408 0.000 1.158 47 G CA 0.364 45.206 45.100 -0.430 0.000 0.771 47 G HN 0.227 nan 8.290 nan 0.000 0.545 48 L N -0.020 120.856 121.223 -0.579 0.000 1.994 48 L HA -0.055 4.285 4.340 0.000 0.000 0.208 48 L C 2.819 179.378 176.870 -0.518 0.000 1.071 48 L CA 1.347 55.766 54.840 -0.702 0.000 0.745 48 L CB -0.410 40.769 42.059 -1.466 0.000 0.892 48 L HN 0.149 nan 8.230 nan 0.000 0.431 49 K N -0.197 119.837 120.400 -0.609 0.000 2.442 49 K HA -0.122 4.198 4.320 0.000 0.000 0.199 49 K C 1.539 178.033 176.600 -0.178 0.000 1.044 49 K CA 1.106 57.197 56.287 -0.327 0.000 0.941 49 K CB -0.070 32.232 32.500 -0.330 0.000 0.759 49 K HN 0.391 nan 8.250 nan 0.000 0.472 50 M N -0.906 118.578 119.600 -0.194 0.000 2.356 50 M HA 0.156 4.636 4.480 0.000 0.000 0.262 50 M C 0.541 176.784 176.300 -0.095 0.000 1.097 50 M CA 0.084 55.310 55.300 -0.125 0.000 0.991 50 M CB 1.334 33.856 32.600 -0.131 0.000 1.450 50 M HN 0.252 nan 8.290 nan 0.000 0.495 51 G N 1.676 110.424 108.800 -0.088 0.000 2.147 51 G HA2 -0.224 3.736 3.960 0.000 0.000 0.244 51 G HA3 -0.224 3.736 3.960 0.000 0.000 0.244 51 G C -0.392 174.469 174.900 -0.064 0.000 1.005 51 G CA -0.122 44.950 45.100 -0.048 0.000 0.713 51 G HN 0.566 nan 8.290 nan 0.000 0.515 52 E N 1.539 121.671 120.200 -0.113 0.000 2.101 52 E HA 0.316 4.666 4.350 0.000 0.000 0.260 52 E C -2.225 174.299 176.600 -0.127 0.000 0.897 52 E CA -2.006 54.323 56.400 -0.118 0.000 0.744 52 E CB 1.947 31.555 29.700 -0.153 0.000 1.140 52 E HN 0.266 nan 8.360 nan 0.000 0.419 53 P HA 0.007 nan 4.420 nan 0.000 0.267 53 P C -0.147 177.113 177.300 -0.066 0.000 1.200 53 P CA 0.051 63.129 63.100 -0.038 0.000 0.772 53 P CB 1.115 32.807 31.700 -0.013 0.000 0.855 54 G N 1.624 110.412 108.800 -0.020 0.000 2.619 54 G HA2 0.691 4.652 3.960 0.000 0.000 0.296 54 G HA3 0.691 4.652 3.960 0.000 0.000 0.296 54 G C -1.404 173.336 174.900 -0.267 0.000 1.334 54 G CA -0.797 44.267 45.100 -0.061 0.000 0.934 54 G HN 0.419 nan 8.290 nan 0.000 0.476 55 I N 0.142 120.570 120.570 -0.236 0.000 2.545 55 I HA 0.356 4.526 4.170 0.000 0.000 0.292 55 I C -1.611 174.420 176.117 -0.143 0.000 1.040 55 I CA -0.937 60.148 61.300 -0.358 0.000 1.068 55 I CB 2.674 40.511 38.000 -0.273 0.000 1.251 55 I HN 0.518 nan 8.210 nan 0.000 0.424 56 Y N 6.170 126.293 120.300 -0.295 0.000 2.363 56 Y HA 0.514 5.064 4.550 0.000 0.000 0.325 56 Y C -0.984 174.878 175.900 -0.064 0.000 0.984 56 Y CA -0.769 57.304 58.100 -0.045 0.000 1.248 56 Y CB 1.299 39.853 38.460 0.156 0.000 1.116 56 Y HN 0.229 nan 8.280 nan 0.000 0.470 57 V N 6.400 126.127 119.914 -0.311 0.000 2.389 57 V HA 0.552 4.672 4.120 0.000 0.000 0.264 57 V C 0.321 176.252 176.094 -0.271 0.000 1.049 57 V CA -0.314 61.847 62.300 -0.231 0.000 0.932 57 V CB 0.348 32.055 31.823 -0.193 0.000 1.011 57 V HN 0.890 nan 8.190 nan 0.000 0.475 58 A N 5.350 128.156 122.820 -0.024 0.000 2.260 58 A HA 0.764 5.084 4.320 0.000 0.000 0.308 58 A C 0.158 177.802 177.584 0.101 0.000 1.254 58 A CA -0.275 51.819 52.037 0.094 0.000 0.874 58 A CB 0.633 19.796 19.000 0.271 0.000 1.153 58 A HN 0.779 nan 8.150 nan 0.000 0.527 59 L N 1.153 122.436 121.223 0.099 0.000 2.878 59 L HA 0.245 4.585 4.340 0.000 0.000 0.253 59 L C 1.465 178.496 176.870 0.269 0.000 1.135 59 L CA 0.493 55.438 54.840 0.175 0.000 0.943 59 L CB 0.295 42.396 42.059 0.070 0.000 1.307 59 L HN 0.626 nan 8.230 nan 0.000 0.545 60 E N 0.017 120.304 120.200 0.144 0.000 2.340 60 E HA 0.251 4.601 4.350 0.000 0.000 0.198 60 E C 0.073 176.570 176.600 -0.171 0.000 0.961 60 E CA 0.352 56.816 56.400 0.108 0.000 0.905 60 E CB 0.842 30.580 29.700 0.063 0.000 0.884 60 E HN 0.412 nan 8.360 nan 0.000 0.491 61 E N 0.029 119.963 120.200 -0.443 0.000 2.383 61 E HA 0.190 4.540 4.350 0.000 0.000 0.275 61 E C -0.822 175.239 176.600 -0.899 0.000 0.918 61 E CA -0.720 55.183 56.400 -0.828 0.000 0.764 61 E CB 2.002 31.535 29.700 -0.279 0.000 1.252 61 E HN 0.019 nan 8.360 nan 0.000 0.449 62 H N 2.491 120.974 119.070 -0.979 0.000 2.848 62 H HA 0.066 4.622 4.556 0.000 0.000 0.341 62 H C -1.867 173.408 175.328 -0.088 0.000 1.060 62 H CA -1.514 54.370 56.048 -0.273 0.000 1.444 62 H CB 1.161 30.923 29.762 -0.000 0.000 1.446 62 H HN 0.229 nan 8.280 nan 0.000 0.583 63 P HA -0.213 nan 4.420 nan 0.000 0.218 63 P C 1.642 179.095 177.300 0.255 0.000 1.146 63 P CA 1.049 64.275 63.100 0.210 0.000 0.820 63 P CB 0.312 32.101 31.700 0.147 0.000 0.778 64 V N -0.874 119.276 119.914 0.393 0.000 2.295 64 V HA -0.284 3.836 4.120 0.000 0.000 0.246 64 V C 2.384 178.509 176.094 0.051 0.000 1.049 64 V CA 1.966 64.332 62.300 0.110 0.000 1.024 64 V CB -1.247 30.510 31.823 -0.109 0.000 0.648 64 V HN 0.088 nan 8.190 nan 0.000 0.447 65 Q N -0.357 119.464 119.800 0.036 0.000 2.119 65 Q HA -0.096 4.244 4.340 0.000 0.000 0.201 65 Q C 2.173 178.172 176.000 -0.002 0.000 0.972 65 Q CA 1.382 57.184 55.803 -0.002 0.000 0.847 65 Q CB -0.631 28.089 28.738 -0.030 0.000 0.903 65 Q HN 0.532 nan 8.270 nan 0.000 0.433 66 V N 0.599 120.513 119.914 0.001 0.000 2.407 66 V HA -0.280 3.840 4.120 0.000 0.000 0.248 66 V C 2.055 178.126 176.094 -0.038 0.000 1.055 66 V CA 1.889 64.159 62.300 -0.049 0.000 1.049 66 V CB -0.420 31.335 31.823 -0.113 0.000 0.662 66 V HN 0.321 nan 8.190 nan 0.000 0.455 67 R N -0.156 120.352 120.500 0.013 0.000 2.073 67 R HA -0.204 4.136 4.340 0.000 0.000 0.234 67 R C 2.374 178.678 176.300 0.006 0.000 1.134 67 R CA 1.710 57.827 56.100 0.028 0.000 0.952 67 R CB -0.370 29.970 30.300 0.068 0.000 0.850 67 R HN 0.531 nan 8.270 nan 0.000 0.433 68 Q N 0.023 119.824 119.800 0.001 0.000 2.291 68 Q HA -0.047 4.293 4.340 0.000 0.000 0.205 68 Q C 1.454 177.437 176.000 -0.028 0.000 0.970 68 Q CA 0.936 56.728 55.803 -0.018 0.000 0.876 68 Q CB 0.159 28.886 28.738 -0.019 0.000 0.935 68 Q HN 0.323 nan 8.270 nan 0.000 0.455 69 N N -0.360 118.339 118.700 -0.001 0.000 2.333 69 N HA -0.008 4.732 4.740 0.000 0.000 0.178 69 N C 1.456 177.028 175.510 0.103 0.000 1.018 69 N CA 0.911 53.986 53.050 0.041 0.000 0.882 69 N CB 0.044 38.572 38.487 0.069 0.000 0.984 69 N HN 0.294 nan 8.380 nan 0.000 0.434 70 M N 0.361 120.000 119.600 0.064 0.000 2.254 70 M HA 0.051 4.531 4.480 0.000 0.000 0.265 70 M C 2.082 178.344 176.300 -0.063 0.000 1.066 70 M CA 0.901 56.269 55.300 0.113 0.000 1.123 70 M CB -0.140 32.524 32.600 0.107 0.000 1.388 70 M HN 0.096 nan 8.290 nan 0.000 0.425 71 A N -0.180 122.586 122.820 -0.091 0.000 1.969 71 A HA -0.207 4.113 4.320 0.000 0.000 0.218 71 A C 1.993 179.434 177.584 -0.237 0.000 1.169 71 A CA 1.445 53.387 52.037 -0.158 0.000 0.635 71 A CB -0.759 18.188 19.000 -0.090 0.000 0.810 71 A HN 0.575 nan 8.150 nan 0.000 0.445 72 Q N -1.630 118.035 119.800 -0.226 0.000 2.234 72 Q HA -0.148 4.192 4.340 0.000 0.000 0.206 72 Q C 0.520 176.129 176.000 -0.652 0.000 0.980 72 Q CA 1.400 56.976 55.803 -0.378 0.000 0.869 72 Q CB -0.126 28.393 28.738 -0.365 0.000 0.912 72 Q HN 0.688 nan 8.270 nan 0.000 0.436 73 F N -1.257 118.298 119.950 -0.660 0.000 2.639 73 F HA 0.332 4.859 4.527 0.000 0.000 0.302 73 F C 1.160 176.288 175.800 -1.119 0.000 1.097 73 F CA 0.431 57.824 58.000 -1.011 0.000 1.294 73 F CB 1.167 39.116 39.000 -1.752 0.000 1.027 73 F HN 0.137 nan 8.300 nan 0.000 0.550 74 G N -0.593 107.835 108.800 -0.620 0.000 2.149 74 G HA2 -0.260 3.700 3.960 0.000 0.000 0.235 74 G HA3 -0.260 3.700 3.960 0.000 0.000 0.235 74 G C -0.429 174.132 174.900 -0.565 0.000 1.018 74 G CA -0.445 44.385 45.100 -0.450 0.000 0.728 74 G HN 0.240 nan 8.290 nan 0.000 0.508 75 W N 1.142 121.938 121.300 -0.840 0.000 2.374 75 W HA 0.545 5.205 4.660 0.000 0.000 0.302 75 W C -0.278 175.635 176.519 -1.009 0.000 0.942 75 W CA -2.139 54.077 57.345 -1.882 0.000 1.666 75 W CB -0.018 28.501 29.460 -1.569 0.000 1.593 75 W HN 0.244 nan 8.180 nan 0.000 0.412 76 D N 1.232 121.453 120.400 -0.298 0.000 2.393 76 D HA 0.147 4.787 4.640 0.000 0.000 0.232 76 D C 1.327 177.914 176.300 0.478 0.000 1.192 76 D CA 0.034 54.114 54.000 0.132 0.000 0.882 76 D CB 1.322 42.214 40.800 0.153 0.000 1.038 76 D HN 0.100 nan 8.370 nan 0.000 0.499 77 V N 1.567 121.666 119.914 0.309 0.000 3.217 77 V HA -0.072 4.048 4.120 0.000 0.000 0.264 77 V C 1.854 178.095 176.094 0.244 0.000 1.135 77 V CA 0.672 63.095 62.300 0.205 0.000 1.142 77 V CB -0.578 31.035 31.823 -0.350 0.000 0.754 77 V HN 0.367 nan 8.190 nan 0.000 0.484 78 K N 1.310 121.836 120.400 0.210 0.000 2.059 78 K HA -0.145 4.175 4.320 0.000 0.000 0.212 78 K C 0.052 176.750 176.600 0.163 0.000 1.050 78 K CA 2.313 58.705 56.287 0.174 0.000 0.927 78 K CB -1.698 30.878 32.500 0.127 0.000 0.714 78 K HN 0.475 nan 8.250 nan 0.000 0.447 79 P HA -0.153 nan 4.420 nan 0.000 0.216 79 P C 0.877 178.156 177.300 -0.035 0.000 1.150 79 P CA 1.288 64.401 63.100 0.021 0.000 0.837 79 P CB 0.000 31.673 31.700 -0.046 0.000 0.786 80 Y N 0.009 120.336 120.300 0.045 0.000 2.286 80 Y HA -0.084 4.466 4.550 0.000 0.000 0.293 80 Y C 2.361 178.330 175.900 0.114 0.000 1.124 80 Y CA 1.043 59.169 58.100 0.042 0.000 1.178 80 Y CB -0.843 37.611 38.460 -0.010 0.000 1.010 80 Y HN 0.024 nan 8.280 nan 0.000 0.536 81 E N 0.065 120.465 120.200 0.332 0.000 2.038 81 E HA -0.243 4.107 4.350 0.000 0.000 0.195 81 E C 2.030 178.738 176.600 0.180 0.000 1.000 81 E CA 1.202 57.776 56.400 0.290 0.000 0.803 81 E CB -0.219 29.664 29.700 0.304 0.000 0.750 81 E HN 0.312 nan 8.360 nan 0.000 0.448 82 E N 1.172 121.454 120.200 0.137 0.000 2.273 82 E HA -0.190 4.160 4.350 0.000 0.000 0.198 82 E C 1.017 177.657 176.600 0.066 0.000 1.002 82 E CA 1.104 57.556 56.400 0.087 0.000 0.828 82 E CB 0.064 29.801 29.700 0.062 0.000 0.747 82 E HN 0.186 nan 8.360 nan 0.000 0.491 83 K N -0.932 119.508 120.400 0.066 0.000 2.437 83 K HA 0.169 4.489 4.320 0.000 0.000 0.205 83 K C 0.688 177.330 176.600 0.070 0.000 1.026 83 K CA 0.426 56.738 56.287 0.042 0.000 1.153 83 K CB 0.527 33.023 32.500 -0.008 0.000 0.863 83 K HN 0.124 nan 8.250 nan 0.000 0.502 84 G N 1.989 110.849 108.800 0.101 0.000 2.273 84 G HA2 -0.286 3.674 3.960 0.000 0.000 0.280 84 G HA3 -0.286 3.674 3.960 0.000 0.000 0.280 84 G C 0.486 175.451 174.900 0.108 0.000 1.047 84 G CA 0.492 45.654 45.100 0.104 0.000 0.869 84 G HN 0.333 nan 8.290 nan 0.000 0.502 85 M N -2.050 117.647 119.600 0.161 0.000 2.449 85 M HA 0.431 4.912 4.480 0.000 0.000 0.262 85 M C 0.433 176.857 176.300 0.207 0.000 1.152 85 M CA 0.241 55.645 55.300 0.172 0.000 1.104 85 M CB 0.824 33.577 32.600 0.255 0.000 1.416 85 M HN 0.236 nan 8.290 nan 0.000 0.519 86 F N 0.821 120.820 119.950 0.082 0.000 2.576 86 F HA 0.758 5.285 4.527 0.000 0.000 0.313 86 F C -1.387 174.469 175.800 0.093 0.000 1.078 86 F CA -1.185 56.846 58.000 0.051 0.000 0.921 86 F CB 1.369 40.402 39.000 0.055 0.000 1.232 86 F HN -0.131 nan 8.300 nan 0.000 0.459 87 A N 6.118 128.466 122.820 -0.786 0.000 2.449 87 A HA 0.800 5.120 4.320 0.000 0.000 0.302 87 A C -1.606 175.649 177.584 -0.549 0.000 1.048 87 A CA -0.767 51.030 52.037 -0.401 0.000 0.708 87 A CB 1.622 20.451 19.000 -0.285 0.000 1.274 87 A HN 0.643 nan 8.150 nan 0.000 0.410 88 M N 2.803 122.347 119.600 -0.092 0.000 2.125 88 M HA 0.328 4.808 4.480 0.000 0.000 0.321 88 M C -0.931 175.402 176.300 0.055 0.000 0.983 88 M CA -0.455 54.864 55.300 0.031 0.000 0.934 88 M CB 1.170 33.878 32.600 0.180 0.000 1.542 88 M HN 0.392 nan 8.290 nan 0.000 0.424 89 V N 2.983 122.883 119.914 -0.024 0.000 2.407 89 V HA 0.167 4.287 4.120 0.000 0.000 0.278 89 V C 0.019 176.079 176.094 -0.056 0.000 1.037 89 V CA -0.572 61.684 62.300 -0.074 0.000 0.900 89 V CB 1.565 33.244 31.823 -0.240 0.000 0.983 89 V HN 0.646 nan 8.190 nan 0.000 0.459 90 D N 4.795 125.150 120.400 -0.076 0.000 2.468 90 D HA 0.417 5.057 4.640 0.000 0.000 0.218 90 D C 0.404 176.653 176.300 -0.085 0.000 1.155 90 D CA -0.227 53.719 54.000 -0.091 0.000 0.924 90 D CB 1.214 41.912 40.800 -0.170 0.000 1.029 90 D HN 0.613 nan 8.370 nan 0.000 0.515 91 A N 3.647 126.460 122.820 -0.012 0.000 2.701 91 A HA 0.215 4.535 4.320 0.000 0.000 0.297 91 A C 0.392 178.041 177.584 0.109 0.000 1.197 91 A CA -0.576 51.480 52.037 0.032 0.000 0.963 91 A CB -0.527 18.537 19.000 0.106 0.000 1.175 91 A HN 0.539 nan 8.150 nan 0.000 0.531 92 F N 0.097 120.007 119.950 -0.067 0.000 2.532 92 F HA 0.028 4.555 4.527 0.000 0.000 0.278 92 F C 2.432 178.212 175.800 -0.033 0.000 0.975 92 F CA 1.873 59.848 58.000 -0.042 0.000 1.292 92 F CB -0.303 38.673 39.000 -0.040 0.000 1.112 92 F HN 0.224 nan 8.300 nan 0.000 0.703 93 T N -0.145 114.236 114.554 -0.288 0.000 2.665 93 T HA -0.234 4.116 4.350 0.000 0.000 0.268 93 T C 2.127 176.662 174.700 -0.276 0.000 1.035 93 T CA 1.588 63.475 62.100 -0.355 0.000 1.151 93 T CB -1.331 67.490 68.868 -0.078 0.000 0.862 93 T HN 0.329 nan 8.240 nan 0.000 0.438 94 A N 1.672 124.396 122.820 -0.159 0.000 1.978 94 A HA 0.183 4.503 4.320 0.000 0.000 0.220 94 A C 2.749 180.259 177.584 -0.124 0.000 1.170 94 A CA 1.814 53.794 52.037 -0.094 0.000 0.636 94 A CB -1.649 17.325 19.000 -0.044 0.000 0.810 94 A HN 0.704 nan 8.150 nan 0.000 0.448 95 G N 0.452 109.139 108.800 -0.188 0.000 2.432 95 G HA2 -0.046 3.914 3.960 0.000 0.000 0.219 95 G HA3 -0.046 3.914 3.960 0.000 0.000 0.219 95 G C 1.154 175.941 174.900 -0.188 0.000 1.135 95 G CA 1.089 46.087 45.100 -0.171 0.000 0.767 95 G HN 0.942 nan 8.290 nan 0.000 0.550 96 I N -2.467 117.932 120.570 -0.284 0.000 3.736 96 I HA 0.574 4.744 4.170 0.000 0.000 0.338 96 I C 0.735 176.770 176.117 -0.136 0.000 1.558 96 I CA -0.232 60.946 61.300 -0.204 0.000 1.147 96 I CB -0.178 37.669 38.000 -0.256 0.000 1.275 96 I HN 0.221 nan 8.210 nan 0.000 0.454 97 G N 1.990 110.725 108.800 -0.108 0.000 2.846 97 G HA2 -0.129 3.831 3.960 0.000 0.000 0.660 97 G HA3 -0.129 3.831 3.960 0.000 0.000 0.660 97 G C -0.321 174.549 174.900 -0.051 0.000 1.464 97 G CA -0.238 44.826 45.100 -0.060 0.000 0.891 97 G HN 0.734 nan 8.290 nan 0.000 0.552 102 Y N 2.746 123.099 120.300 0.087 0.000 2.316 102 Y HA 0.324 4.874 4.550 0.000 0.000 0.331 102 Y C -0.392 175.550 175.900 0.070 0.000 1.083 102 Y CA 0.264 58.404 58.100 0.067 0.000 1.206 102 Y CB 0.852 39.337 38.460 0.041 0.000 1.195 102 Y HN 0.368 nan 8.280 nan 0.000 0.497 103 E N 5.599 125.339 120.200 -0.767 0.000 2.292 103 E HA 0.119 4.469 4.350 0.000 0.000 0.272 103 E C 0.034 176.078 176.600 -0.926 0.000 0.881 103 E CA -0.656 55.361 56.400 -0.639 0.000 0.754 103 E CB 2.303 31.862 29.700 -0.235 0.000 1.201 103 E HN 0.830 nan 8.360 nan 0.000 0.425 104 K N 2.031 121.988 120.400 -0.737 0.000 2.074 104 K HA -0.129 4.191 4.320 0.000 0.000 0.209 104 K C -0.227 175.919 176.600 -0.757 0.000 1.048 104 K CA 1.581 57.436 56.287 -0.720 0.000 0.926 104 K CB 0.119 32.220 32.500 -0.665 0.000 0.713 104 K HN 0.312 nan 8.250 nan 0.000 0.444 105 Y N 0.343 120.519 120.300 -0.206 0.000 2.345 105 Y HA 0.435 4.985 4.550 0.000 0.000 0.331 105 Y C -0.333 175.430 175.900 -0.229 0.000 0.959 105 Y CA -0.959 57.029 58.100 -0.187 0.000 1.204 105 Y CB 1.176 39.535 38.460 -0.167 0.000 1.135 105 Y HN -0.012 nan 8.280 nan 0.000 0.477 106 I N 2.745 123.240 120.570 -0.125 0.000 2.686 106 I HA 0.677 4.847 4.170 0.000 0.000 0.295 106 I C -1.652 174.255 176.117 -0.351 0.000 1.114 106 I CA -1.075 60.068 61.300 -0.263 0.000 1.038 106 I CB 1.782 39.569 38.000 -0.355 0.000 1.238 106 I HN 0.262 nan 8.210 nan 0.000 0.420 107 V N 7.239 126.964 119.914 -0.316 0.000 2.328 107 V HA 0.313 4.433 4.120 0.000 0.000 0.278 107 V C 0.729 176.682 176.094 -0.236 0.000 1.021 107 V CA -0.430 61.736 62.300 -0.224 0.000 0.838 107 V CB 0.827 32.594 31.823 -0.093 0.000 0.999 107 V HN 0.748 nan 8.190 nan 0.000 0.447 108 H N 2.109 121.181 119.070 0.003 0.000 2.436 108 H HA 0.069 4.625 4.556 0.000 0.000 0.294 108 H C 0.279 175.610 175.328 0.005 0.000 1.048 108 H CA 0.892 56.941 56.048 0.002 0.000 1.353 108 H CB 0.577 30.342 29.762 0.005 0.000 1.414 108 H HN 0.643 nan 8.280 nan 0.000 0.536 109 D N -0.234 120.236 120.400 0.117 0.000 2.549 109 D HA 0.215 4.855 4.640 0.000 0.000 0.251 109 D C 0.269 176.607 176.300 0.062 0.000 1.153 109 D CA -0.305 53.741 54.000 0.076 0.000 0.861 109 D CB 1.400 42.244 40.800 0.073 0.000 1.207 109 D HN -0.075 nan 8.370 nan 0.000 0.543 110 L N 2.749 123.995 121.223 0.037 0.000 2.640 110 L HA 0.100 4.440 4.340 0.000 0.000 0.230 110 L C 1.850 178.720 176.870 0.000 0.000 1.123 110 L CA 0.080 54.935 54.840 0.026 0.000 0.900 110 L CB 0.054 42.115 42.059 0.004 0.000 1.146 110 L HN 0.490 nan 8.230 nan 0.000 0.484 111 T N 0.218 114.778 114.554 0.008 0.000 2.721 111 T HA -0.166 4.184 4.350 0.000 0.000 0.268 111 T C 0.600 175.299 174.700 -0.001 0.000 1.038 111 T CA 1.670 63.771 62.100 0.002 0.000 1.145 111 T CB -0.263 68.611 68.868 0.010 0.000 0.858 111 T HN 0.588 nan 8.240 nan 0.000 0.459 112 D N -0.445 119.959 120.400 0.008 0.000 2.610 112 D HA 0.217 4.857 4.640 0.000 0.000 0.271 112 D C 0.307 176.613 176.300 0.010 0.000 1.174 112 D CA -0.831 53.170 54.000 0.002 0.000 0.949 112 D CB 1.324 42.132 40.800 0.013 0.000 1.430 112 D HN 0.313 nan 8.370 nan 0.000 0.467 113 I N -2.660 117.907 120.570 -0.005 0.000 3.904 113 I HA 0.279 4.449 4.170 0.000 0.000 0.333 113 I C 1.670 177.848 176.117 0.101 0.000 1.361 113 I CA -0.586 60.723 61.300 0.015 0.000 1.116 113 I CB 0.051 37.980 38.000 -0.120 0.000 1.028 113 I HN 0.034 nan 8.210 nan 0.000 0.398 114 R N 1.623 122.168 120.500 0.075 0.000 2.070 114 R HA -0.123 4.217 4.340 0.000 0.000 0.233 114 R C 2.248 178.605 176.300 0.095 0.000 1.137 114 R CA 1.994 58.139 56.100 0.075 0.000 0.945 114 R CB -0.310 30.021 30.300 0.051 0.000 0.845 114 R HN 0.509 nan 8.270 nan 0.000 0.430 115 E N -0.274 119.984 120.200 0.097 0.000 2.077 115 E HA -0.230 4.120 4.350 0.000 0.000 0.193 115 E C 1.702 178.359 176.600 0.096 0.000 0.989 115 E CA 1.150 57.603 56.400 0.088 0.000 0.800 115 E CB -0.100 29.653 29.700 0.089 0.000 0.746 115 E HN 0.234 nan 8.360 nan 0.000 0.452 116 F N 1.338 121.275 119.950 -0.022 0.000 2.120 116 F HA -0.211 4.316 4.527 0.000 0.000 0.300 116 F C 2.000 177.775 175.800 -0.042 0.000 1.095 116 F CA 1.533 59.507 58.000 -0.044 0.000 1.249 116 F CB -0.139 38.827 39.000 -0.058 0.000 0.995 116 F HN 0.011 nan 8.300 nan 0.000 0.480 117 I N -0.058 120.666 120.570 0.257 0.000 2.315 117 I HA -0.241 3.929 4.170 0.000 0.000 0.248 117 I C 2.262 178.395 176.117 0.027 0.000 1.117 117 I CA 1.302 62.691 61.300 0.148 0.000 1.404 117 I CB -0.525 37.556 38.000 0.135 0.000 1.071 117 I HN 0.230 nan 8.210 nan 0.000 0.419 118 E N 0.510 120.726 120.200 0.026 0.000 2.012 118 E HA -0.207 4.143 4.350 0.000 0.000 0.197 118 E C 2.316 178.895 176.600 -0.034 0.000 1.007 118 E CA 1.606 58.010 56.400 0.006 0.000 0.816 118 E CB -0.270 29.445 29.700 0.026 0.000 0.762 118 E HN 0.255 nan 8.360 nan 0.000 0.451 119 V N 1.652 121.526 119.914 -0.066 0.000 2.324 119 V HA -0.266 3.854 4.120 0.000 0.000 0.250 119 V C 2.415 178.383 176.094 -0.210 0.000 1.060 119 V CA 1.637 63.875 62.300 -0.104 0.000 1.042 119 V CB -0.493 31.238 31.823 -0.154 0.000 0.650 119 V HN 0.214 nan 8.190 nan 0.000 0.450 120 L N -0.033 121.026 121.223 -0.273 0.000 2.046 120 L HA -0.130 4.210 4.340 0.000 0.000 0.208 120 L C 2.562 179.317 176.870 -0.192 0.000 1.077 120 L CA 1.876 56.541 54.840 -0.292 0.000 0.747 120 L CB -0.652 41.252 42.059 -0.258 0.000 0.896 120 L HN 0.164 nan 8.230 nan 0.000 0.432 121 R N -1.114 119.321 120.500 -0.108 0.000 2.081 121 R HA -0.217 4.123 4.340 0.000 0.000 0.235 121 R C 2.316 178.570 176.300 -0.077 0.000 1.131 121 R CA 1.580 57.640 56.100 -0.066 0.000 0.960 121 R CB -0.364 29.922 30.300 -0.023 0.000 0.856 121 R HN 0.398 nan 8.270 nan 0.000 0.436 122 Q N 0.567 120.325 119.800 -0.070 0.000 2.030 122 Q HA -0.139 4.201 4.340 0.000 0.000 0.204 122 Q C 1.944 177.881 176.000 -0.105 0.000 0.986 122 Q CA 2.279 58.070 55.803 -0.021 0.000 0.843 122 Q CB -0.377 28.405 28.738 0.073 0.000 0.904 122 Q HN 0.346 nan 8.270 nan 0.000 0.420 123 A N 0.149 122.739 122.820 -0.384 0.000 1.908 123 A HA -0.175 4.145 4.320 0.000 0.000 0.218 123 A C 2.167 179.547 177.584 -0.340 0.000 1.181 123 A CA 1.677 53.282 52.037 -0.720 0.000 0.627 123 A CB -0.864 17.471 19.000 -1.110 0.000 0.818 123 A HN 0.503 nan 8.150 nan 0.000 0.445 124 I N -1.134 119.296 120.570 -0.234 0.000 2.226 124 I HA -0.256 3.914 4.170 0.000 0.000 0.245 124 I C 2.732 178.799 176.117 -0.083 0.000 1.100 124 I CA 1.742 62.959 61.300 -0.139 0.000 1.374 124 I CB -0.358 37.585 38.000 -0.096 0.000 1.057 124 I HN 0.401 nan 8.210 nan 0.000 0.413 125 R N 1.147 121.610 120.500 -0.062 0.000 2.062 125 R HA -0.180 4.160 4.340 0.000 0.000 0.231 125 R C 1.860 178.158 176.300 -0.004 0.000 1.136 125 R CA 2.005 58.091 56.100 -0.023 0.000 0.948 125 R CB -0.172 30.123 30.300 -0.007 0.000 0.845 125 R HN 0.249 nan 8.270 nan 0.000 0.430 126 D N 0.283 120.690 120.400 0.012 0.000 2.182 126 D HA -0.151 4.489 4.640 0.000 0.000 0.201 126 D C 1.586 177.911 176.300 0.040 0.000 0.986 126 D CA 1.332 55.366 54.000 0.057 0.000 0.847 126 D CB 0.071 40.964 40.800 0.155 0.000 0.942 126 D HN 0.409 nan 8.370 nan 0.000 0.467 127 I N -0.262 120.309 120.570 0.001 0.000 4.082 127 I HA 0.017 4.187 4.170 0.000 0.000 0.337 127 I C -0.152 175.957 176.117 -0.013 0.000 1.352 127 I CA -0.078 61.222 61.300 0.001 0.000 1.097 127 I CB 0.169 38.157 38.000 -0.020 0.000 1.048 127 I HN -0.131 nan 8.210 nan 0.000 0.393 128 N N 2.087 120.774 118.700 -0.021 0.000 2.735 128 N HA -0.156 4.584 4.740 0.000 0.000 0.248 128 N C 0.356 175.847 175.510 -0.033 0.000 1.083 128 N CA 0.758 53.795 53.050 -0.021 0.000 0.703 128 N CB -1.007 37.474 38.487 -0.010 0.000 1.005 128 N HN 0.414 nan 8.380 nan 0.000 0.550 129 A N 0.360 123.148 122.820 -0.052 0.000 2.561 129 A HA 0.078 4.398 4.320 0.000 0.000 0.234 129 A C 1.256 178.810 177.584 -0.050 0.000 1.055 129 A CA 0.638 52.636 52.037 -0.065 0.000 0.756 129 A CB 0.418 19.360 19.000 -0.097 0.000 0.986 129 A HN 0.369 nan 8.150 nan 0.000 0.505 130 K N 0.647 121.013 120.400 -0.056 0.000 2.450 130 K HA 0.120 4.440 4.320 0.000 0.000 0.206 130 K C -0.006 176.571 176.600 -0.038 0.000 1.148 130 K CA 0.301 56.562 56.287 -0.043 0.000 1.014 130 K CB 0.633 33.102 32.500 -0.051 0.000 0.966 130 K HN 0.715 nan 8.250 nan 0.000 0.566 131 R N 1.033 121.492 120.500 -0.068 0.000 2.575 131 R HA 0.481 4.821 4.340 0.000 0.000 0.293 131 R C -1.307 174.999 176.300 0.010 0.000 0.983 131 R CA -0.615 55.454 56.100 -0.052 0.000 0.887 131 R CB 2.630 32.723 30.300 -0.345 0.000 1.184 131 R HN -0.197 nan 8.270 nan 0.000 0.445 132 V N 2.926 122.922 119.914 0.137 0.000 2.789 132 V HA 0.485 4.605 4.120 0.000 0.000 0.311 132 V C -0.708 175.520 176.094 0.222 0.000 1.073 132 V CA -0.838 61.535 62.300 0.120 0.000 0.921 132 V CB 2.530 34.403 31.823 0.083 0.000 1.009 132 V HN 0.439 nan 8.190 nan 0.000 0.426 133 V N 4.356 124.360 119.914 0.150 0.000 2.588 133 V HA 0.537 4.657 4.120 0.000 0.000 0.304 133 V C -0.602 175.443 176.094 -0.081 0.000 1.042 133 V CA -0.596 61.774 62.300 0.118 0.000 0.877 133 V CB 2.216 34.144 31.823 0.175 0.000 0.996 133 V HN 0.605 nan 8.190 nan 0.000 0.425 134 V N 3.634 123.533 119.914 -0.024 0.000 2.350 134 V HA 0.510 4.630 4.120 0.000 0.000 0.285 134 V C -0.800 175.174 176.094 -0.200 0.000 1.014 134 V CA -0.347 61.858 62.300 -0.158 0.000 0.831 134 V CB 1.631 33.323 31.823 -0.218 0.000 1.000 134 V HN 0.898 nan 8.190 nan 0.000 0.433 135 D N 3.630 123.855 120.400 -0.292 0.000 2.473 135 D HA 0.492 5.132 4.640 0.000 0.000 0.253 135 D C -0.367 175.872 176.300 -0.101 0.000 1.233 135 D CA -0.060 53.831 54.000 -0.181 0.000 0.908 135 D CB 1.886 42.579 40.800 -0.178 0.000 1.170 135 D HN 0.606 nan 8.370 nan 0.000 0.558 136 S N 1.552 117.199 115.700 -0.088 0.000 2.536 136 S HA 0.323 4.793 4.470 0.000 0.000 0.298 136 S C 0.855 175.315 174.600 -0.232 0.000 1.083 136 S CA -0.736 57.386 58.200 -0.130 0.000 0.995 136 S CB 1.800 64.948 63.200 -0.086 0.000 1.058 136 S HN 0.112 nan 8.310 nan 0.000 0.488 137 V N 2.655 122.390 119.914 -0.299 0.000 2.913 137 V HA -0.105 4.015 4.120 0.000 0.000 0.260 137 V C 2.139 177.826 176.094 -0.679 0.000 1.098 137 V CA 2.467 64.480 62.300 -0.478 0.000 1.121 137 V CB -1.205 30.311 31.823 -0.511 0.000 0.714 137 V HN 1.102 nan 8.190 nan 0.000 0.487 138 T N -0.572 113.691 114.554 -0.484 0.000 2.788 138 T HA -0.177 4.173 4.350 0.000 0.000 0.268 138 T C 1.808 176.138 174.700 -0.617 0.000 1.044 138 T CA 1.996 63.751 62.100 -0.576 0.000 1.139 138 T CB -0.349 68.405 68.868 -0.189 0.000 0.867 138 T HN 0.553 nan 8.240 nan 0.000 0.454 139 T N 2.317 116.633 114.554 -0.397 0.000 2.929 139 T HA 0.085 4.435 4.350 0.000 0.000 0.271 139 T C 1.821 176.323 174.700 -0.331 0.000 1.085 139 T CA 0.622 62.560 62.100 -0.269 0.000 1.125 139 T CB -0.352 68.429 68.868 -0.145 0.000 0.874 139 T HN 0.313 nan 8.240 nan 0.000 0.494 140 L N 0.396 121.308 121.223 -0.518 0.000 2.275 140 L HA -0.045 4.295 4.340 0.000 0.000 0.215 140 L C 1.496 178.193 176.870 -0.289 0.000 1.119 140 L CA 1.104 55.678 54.840 -0.444 0.000 0.790 140 L CB -0.188 41.539 42.059 -0.554 0.000 0.919 140 L HN 0.538 nan 8.230 nan 0.000 0.443 141 Y N -5.440 114.787 120.300 -0.121 0.000 2.825 141 Y HA 0.293 4.843 4.550 0.000 0.000 0.259 141 Y C 1.278 177.140 175.900 -0.064 0.000 1.113 141 Y CA -1.326 56.720 58.100 -0.090 0.000 1.241 141 Y CB -1.061 37.344 38.460 -0.092 0.000 1.331 141 Y HN -0.161 nan 8.280 nan 0.000 0.570 142 I N 2.016 122.604 120.570 0.031 0.000 2.248 142 I HA -0.259 3.911 4.170 0.000 0.000 0.248 142 I C 1.050 177.204 176.117 0.062 0.000 1.107 142 I CA 1.834 63.173 61.300 0.065 0.000 1.373 142 I CB -0.164 37.824 38.000 -0.021 0.000 1.055 142 I HN 0.316 nan 8.210 nan 0.000 0.418 143 N N 1.006 119.728 118.700 0.037 0.000 2.280 143 N HA 0.058 4.798 4.740 0.000 0.000 0.192 143 N C -0.155 175.373 175.510 0.030 0.000 1.109 143 N CA 0.337 53.402 53.050 0.025 0.000 0.855 143 N CB 0.055 38.546 38.487 0.006 0.000 0.974 143 N HN 0.571 nan 8.380 nan 0.000 0.482 144 K N -1.001 119.432 120.400 0.055 0.000 3.207 144 K HA 0.376 4.696 4.320 0.000 0.000 0.166 144 K C -2.558 174.064 176.600 0.035 0.000 1.079 144 K CA -1.214 55.095 56.287 0.038 0.000 0.818 144 K CB 1.641 34.160 32.500 0.032 0.000 0.967 144 K HN -0.275 nan 8.250 nan 0.000 0.594 145 P HA -0.299 nan 4.420 nan 0.000 0.218 145 P C 1.352 178.588 177.300 -0.106 0.000 1.154 145 P CA 2.165 65.237 63.100 -0.047 0.000 0.872 145 P CB 0.213 31.895 31.700 -0.031 0.000 0.790 146 A N -1.400 121.382 122.820 -0.064 0.000 2.024 146 A HA -0.171 4.149 4.320 0.000 0.000 0.220 146 A C 1.912 179.447 177.584 -0.082 0.000 1.164 146 A CA 1.621 53.618 52.037 -0.067 0.000 0.643 146 A CB -1.107 17.869 19.000 -0.040 0.000 0.806 146 A HN 0.089 nan 8.150 nan 0.000 0.451 147 M N -0.922 118.633 119.600 -0.075 0.000 2.556 147 M HA 0.189 4.669 4.480 0.000 0.000 0.245 147 M C 2.222 178.444 176.300 -0.130 0.000 1.128 147 M CA 0.654 55.915 55.300 -0.064 0.000 1.069 147 M CB -1.358 31.237 32.600 -0.009 0.000 1.469 147 M HN 0.455 nan 8.290 nan 0.000 0.494 148 A N 1.013 123.635 122.820 -0.329 0.000 1.865 148 A HA -0.218 4.102 4.320 0.000 0.000 0.217 148 A C 2.403 179.775 177.584 -0.354 0.000 1.191 148 A CA 2.046 53.638 52.037 -0.741 0.000 0.623 148 A CB -0.721 17.522 19.000 -1.263 0.000 0.826 148 A HN 0.468 nan 8.150 nan 0.000 0.444 149 R N 0.168 120.533 120.500 -0.226 0.000 2.094 149 R HA -0.191 4.149 4.340 0.000 0.000 0.239 149 R C 2.534 178.803 176.300 -0.053 0.000 1.137 149 R CA 2.455 58.489 56.100 -0.110 0.000 0.943 149 R CB -0.392 29.863 30.300 -0.075 0.000 0.850 149 R HN 0.679 nan 8.270 nan 0.000 0.433 150 S N 0.016 115.688 115.700 -0.047 0.000 2.402 150 S HA -0.097 4.373 4.470 0.000 0.000 0.229 150 S C 2.101 176.701 174.600 0.001 0.000 1.021 150 S CA 1.118 59.308 58.200 -0.016 0.000 0.974 150 S CB -0.416 62.773 63.200 -0.017 0.000 0.800 150 S HN 0.385 nan 8.310 nan 0.000 0.484 151 I N 1.160 121.728 120.570 -0.004 0.000 2.252 151 I HA -0.114 4.056 4.170 0.000 0.000 0.245 151 I C 2.315 178.462 176.117 0.050 0.000 1.102 151 I CA 0.982 62.289 61.300 0.012 0.000 1.385 151 I CB -0.334 37.693 38.000 0.045 0.000 1.064 151 I HN 0.275 nan 8.210 nan 0.000 0.414 152 I N 0.726 121.348 120.570 0.085 0.000 2.226 152 I HA -0.254 3.916 4.170 0.000 0.000 0.245 152 I C 2.512 178.733 176.117 0.173 0.000 1.100 152 I CA 1.768 63.183 61.300 0.192 0.000 1.374 152 I CB -0.865 37.236 38.000 0.167 0.000 1.057 152 I HN 0.250 nan 8.210 nan 0.000 0.413 153 L N -0.278 120.997 121.223 0.087 0.000 2.141 153 L HA -0.208 4.132 4.340 0.000 0.000 0.209 153 L C 2.586 179.497 176.870 0.069 0.000 1.094 153 L CA 1.104 55.983 54.840 0.064 0.000 0.763 153 L CB -0.483 41.596 42.059 0.033 0.000 0.908 153 L HN 0.302 nan 8.230 nan 0.000 0.437 154 Q N -0.087 119.753 119.800 0.066 0.000 2.049 154 Q HA -0.147 4.193 4.340 0.000 0.000 0.198 154 Q C 2.397 178.455 176.000 0.097 0.000 0.971 154 Q CA 1.219 57.060 55.803 0.063 0.000 0.833 154 Q CB -0.077 28.687 28.738 0.044 0.000 0.896 154 Q HN 0.474 nan 8.270 nan 0.000 0.434 155 L N 0.861 122.166 121.223 0.136 0.000 2.083 155 L HA -0.222 4.118 4.340 0.000 0.000 0.209 155 L C 2.563 179.581 176.870 0.247 0.000 1.083 155 L CA 1.243 56.212 54.840 0.215 0.000 0.752 155 L CB -0.455 41.749 42.059 0.242 0.000 0.899 155 L HN 0.212 nan 8.230 nan 0.000 0.433 156 K N 0.655 121.181 120.400 0.210 0.000 2.026 156 K HA -0.242 4.078 4.320 0.000 0.000 0.208 156 K C 2.347 178.979 176.600 0.053 0.000 1.048 156 K CA 1.470 57.810 56.287 0.089 0.000 0.929 156 K CB -0.060 32.462 32.500 0.038 0.000 0.713 156 K HN 0.114 nan 8.250 nan 0.000 0.439 157 R N 0.387 120.922 120.500 0.057 0.000 2.081 157 R HA -0.098 4.242 4.340 0.000 0.000 0.235 157 R C 2.094 178.419 176.300 0.042 0.000 1.131 157 R CA 1.458 57.582 56.100 0.039 0.000 0.960 157 R CB -0.142 30.179 30.300 0.036 0.000 0.856 157 R HN 0.088 nan 8.270 nan 0.000 0.436 158 V N 1.314 121.265 119.914 0.061 0.000 2.307 158 V HA -0.247 3.873 4.120 0.000 0.000 0.245 158 V C 2.366 178.490 176.094 0.050 0.000 1.045 158 V CA 1.727 64.061 62.300 0.056 0.000 1.024 158 V CB -0.405 31.462 31.823 0.074 0.000 0.651 158 V HN 0.322 nan 8.190 nan 0.000 0.449 159 L N 0.178 121.444 121.223 0.070 0.000 2.017 159 L HA -0.134 4.206 4.340 0.000 0.000 0.208 159 L C 2.720 179.605 176.870 0.024 0.000 1.073 159 L CA 1.688 56.561 54.840 0.055 0.000 0.745 159 L CB -0.834 41.276 42.059 0.086 0.000 0.894 159 L HN 0.345 nan 8.230 nan 0.000 0.432 160 A N 0.220 123.049 122.820 0.015 0.000 1.969 160 A HA -0.085 4.235 4.320 0.000 0.000 0.218 160 A C 2.366 179.954 177.584 0.007 0.000 1.169 160 A CA 1.520 53.559 52.037 0.002 0.000 0.635 160 A CB -1.143 17.854 19.000 -0.006 0.000 0.810 160 A HN 0.452 nan 8.150 nan 0.000 0.445 161 G N -0.587 108.220 108.800 0.013 0.000 2.471 161 G HA2 -0.088 3.872 3.960 0.000 0.000 0.219 161 G HA3 -0.088 3.872 3.960 0.000 0.000 0.219 161 G C 1.403 176.307 174.900 0.007 0.000 1.125 161 G CA 1.672 46.778 45.100 0.011 0.000 0.775 161 G HN 0.731 nan 8.290 nan 0.000 0.548 162 T N -3.179 111.379 114.554 0.007 0.000 3.145 162 T HA 0.423 4.773 4.350 0.000 0.000 0.255 162 T C 1.733 176.432 174.700 -0.002 0.000 1.039 162 T CA 0.781 62.881 62.100 0.000 0.000 0.928 162 T CB 0.271 69.136 68.868 -0.004 0.000 1.029 162 T HN 1.163 nan 8.240 nan 0.000 0.554 163 G N 0.600 109.400 108.800 0.000 0.000 2.168 163 G HA2 -0.288 3.672 3.960 0.000 0.000 0.263 163 G HA3 -0.288 3.672 3.960 0.000 0.000 0.263 163 G C 0.343 175.243 174.900 0.001 0.000 0.977 163 G CA -0.052 45.048 45.100 -0.001 0.000 0.659 163 G HN 0.740 nan 8.290 nan 0.000 0.533 164 C N 0.521 119.824 119.300 0.004 0.000 2.520 164 C HA 0.700 5.160 4.460 0.000 0.000 0.376 164 C C 0.951 175.955 174.990 0.024 0.000 1.268 164 C CA 0.145 59.170 59.018 0.012 0.000 2.414 164 C CB 1.056 28.805 27.740 0.016 0.000 2.521 164 C HN 0.492 nan 8.230 nan 0.000 0.618 165 T N 2.396 116.982 114.554 0.054 0.000 2.792 165 T HA 0.566 4.916 4.350 0.000 0.000 0.280 165 T C -0.443 174.341 174.700 0.141 0.000 0.990 165 T CA -0.169 61.979 62.100 0.080 0.000 0.960 165 T CB 1.257 70.201 68.868 0.127 0.000 0.939 165 T HN 0.759 nan 8.240 nan 0.000 0.439 166 S N 2.182 117.908 115.700 0.043 0.000 2.632 166 S HA 0.710 5.180 4.470 0.000 0.000 0.289 166 S C -0.843 173.712 174.600 -0.076 0.000 1.115 166 S CA -0.842 57.394 58.200 0.060 0.000 0.889 166 S CB 1.398 64.624 63.200 0.044 0.000 1.116 166 S HN 0.587 nan 8.310 nan 0.000 0.486 167 I N 2.297 122.891 120.570 0.040 0.000 2.439 167 I HA 0.359 4.529 4.170 0.000 0.000 0.285 167 I C -1.456 174.803 176.117 0.237 0.000 1.021 167 I CA -0.420 60.865 61.300 -0.023 0.000 1.091 167 I CB 1.047 38.987 38.000 -0.099 0.000 1.242 167 I HN 0.427 nan 8.210 nan 0.000 0.439 168 F N 6.164 126.073 119.950 -0.068 0.000 2.391 168 F HA 0.312 4.839 4.527 0.000 0.000 0.359 168 F C 0.362 176.116 175.800 -0.077 0.000 1.122 168 F CA -1.001 56.963 58.000 -0.059 0.000 1.120 168 F CB 1.321 40.297 39.000 -0.041 0.000 1.142 168 F HN -0.005 nan 8.300 nan 0.000 0.483 169 V N 3.308 123.269 119.914 0.079 0.000 2.455 169 V HA 0.206 4.326 4.120 0.000 0.000 0.273 169 V C 0.317 176.405 176.094 -0.011 0.000 1.045 169 V CA -0.202 62.103 62.300 0.009 0.000 0.976 169 V CB 1.238 33.060 31.823 -0.001 0.000 0.993 169 V HN 0.750 nan 8.190 nan 0.000 0.475 170 S N 5.116 120.809 115.700 -0.012 0.000 2.456 170 S HA 0.427 4.897 4.470 0.000 0.000 0.316 170 S C -0.397 174.190 174.600 -0.021 0.000 1.089 170 S CA -0.766 57.428 58.200 -0.011 0.000 1.101 170 S CB 0.833 64.039 63.200 0.010 0.000 0.995 170 S HN 0.785 nan 8.310 nan 0.000 0.468 171 Q N 3.167 122.954 119.800 -0.021 0.000 2.314 171 Q HA 0.447 4.787 4.340 0.000 0.000 0.257 171 Q C -0.778 175.216 176.000 -0.009 0.000 0.975 171 Q CA -0.523 55.272 55.803 -0.013 0.000 0.933 171 Q CB 1.416 30.146 28.738 -0.014 0.000 1.195 171 Q HN 0.469 nan 8.270 nan 0.000 0.426 172 V N 1.978 121.885 119.914 -0.012 0.000 2.581 172 V HA 0.185 4.305 4.120 0.000 0.000 0.303 172 V C 0.441 176.530 176.094 -0.009 0.000 1.041 172 V CA -0.233 62.058 62.300 -0.016 0.000 0.907 172 V CB 1.894 33.697 31.823 -0.033 0.000 0.994 172 V HN 0.853 nan 8.190 nan 0.000 0.442 173 S N 2.677 118.373 115.700 -0.007 0.000 2.310 173 S HA 0.133 4.603 4.470 0.000 0.000 0.201 173 S C 0.247 174.844 174.600 -0.005 0.000 1.032 173 S CA 0.586 58.784 58.200 -0.003 0.000 0.993 173 S CB 0.189 63.388 63.200 -0.001 0.000 0.970 173 S HN 0.554 nan 8.310 nan 0.000 0.446 174 V N 1.170 121.079 119.914 -0.009 0.000 2.595 174 V HA 0.729 4.849 4.120 0.000 0.000 0.269 174 V C -0.021 176.063 176.094 -0.017 0.000 0.982 174 V CA -0.047 62.246 62.300 -0.010 0.000 0.873 174 V CB 0.544 32.364 31.823 -0.005 0.000 1.051 174 V HN 0.726 nan 8.190 nan 0.000 0.466 183 G N 0.726 109.627 108.800 0.168 0.000 2.550 183 G HA2 -0.373 3.587 3.960 0.000 0.000 0.233 183 G HA3 -0.373 3.587 3.960 0.000 0.000 0.233 183 G C 0.919 175.857 174.900 0.063 0.000 1.170 183 G CA 0.492 45.656 45.100 0.106 0.000 0.693 183 G HN 0.421 nan 8.290 nan 0.000 0.512 184 V N 1.366 121.263 119.914 -0.029 0.000 2.214 184 V HA -0.184 3.936 4.120 0.000 0.000 0.245 184 V C 2.548 178.606 176.094 -0.061 0.000 1.047 184 V CA 2.867 65.137 62.300 -0.051 0.000 0.998 184 V CB -0.756 31.021 31.823 -0.077 0.000 0.633 184 V HN 0.581 nan 8.190 nan 0.000 0.446 185 E N -0.702 119.396 120.200 -0.169 0.000 2.267 185 E HA -0.210 4.140 4.350 0.000 0.000 0.197 185 E C 2.060 178.494 176.600 -0.277 0.000 0.998 185 E CA 1.234 57.479 56.400 -0.259 0.000 0.830 185 E CB -0.233 29.235 29.700 -0.387 0.000 0.751 185 E HN 0.744 nan 8.360 nan 0.000 0.491 186 H N -0.843 118.212 119.070 -0.025 0.000 2.482 186 H HA 0.054 4.610 4.556 0.000 0.000 0.286 186 H C 2.214 177.533 175.328 -0.015 0.000 1.017 186 H CA 1.079 57.118 56.048 -0.014 0.000 1.322 186 H CB -0.056 29.696 29.762 -0.016 0.000 1.426 186 H HN 0.214 nan 8.280 nan 0.000 0.546 187 G N 1.669 110.518 108.800 0.081 0.000 2.448 187 G HA2 -0.048 3.912 3.960 0.000 0.000 0.218 187 G HA3 -0.048 3.912 3.960 0.000 0.000 0.218 187 G C 1.019 175.925 174.900 0.009 0.000 1.135 187 G CA 0.791 45.918 45.100 0.046 0.000 0.784 187 G HN 0.260 nan 8.290 nan 0.000 0.543 188 V N -2.413 117.490 119.914 -0.018 0.000 3.214 188 V HA 0.378 4.498 4.120 0.000 0.000 0.306 188 V C 0.702 176.756 176.094 -0.067 0.000 1.078 188 V CA -0.385 61.871 62.300 -0.073 0.000 1.077 188 V CB 1.355 33.115 31.823 -0.104 0.000 1.121 188 V HN 0.065 nan 8.190 nan 0.000 0.468 189 D N 1.481 121.822 120.400 -0.099 0.000 2.183 189 D HA 0.208 4.848 4.640 0.000 0.000 0.205 189 D C 0.775 177.032 176.300 -0.071 0.000 0.962 189 D CA 1.674 55.631 54.000 -0.072 0.000 0.849 189 D CB 0.562 41.312 40.800 -0.084 0.000 0.978 189 D HN 0.867 nan 8.370 nan 0.000 0.488 190 G N -0.008 108.729 108.800 -0.105 0.000 2.642 190 G HA2 0.650 4.610 3.960 0.000 0.000 0.293 190 G HA3 0.650 4.610 3.960 0.000 0.000 0.293 190 G C -1.326 173.507 174.900 -0.112 0.000 1.341 190 G CA -0.532 44.502 45.100 -0.109 0.000 0.916 190 G HN -0.003 nan 8.290 nan 0.000 0.474 191 I N 0.631 121.142 120.570 -0.097 0.000 2.548 191 I HA 0.384 4.554 4.170 0.000 0.000 0.287 191 I C -0.978 175.092 176.117 -0.078 0.000 1.103 191 I CA -0.475 60.776 61.300 -0.082 0.000 1.049 191 I CB 2.376 40.357 38.000 -0.032 0.000 1.232 191 I HN 0.201 nan 8.210 nan 0.000 0.429 192 I N 5.989 126.479 120.570 -0.132 0.000 2.418 192 I HA 0.448 4.618 4.170 0.000 0.000 0.287 192 I C -0.315 175.711 176.117 -0.152 0.000 1.008 192 I CA -0.588 60.621 61.300 -0.152 0.000 1.104 192 I CB 1.577 39.411 38.000 -0.277 0.000 1.264 192 I HN 0.434 nan 8.210 nan 0.000 0.438 193 R N 6.756 127.222 120.500 -0.057 0.000 2.346 193 R HA 0.675 5.015 4.340 0.000 0.000 0.311 193 R C -1.111 175.179 176.300 -0.016 0.000 0.983 193 R CA -0.759 55.313 56.100 -0.046 0.000 0.880 193 R CB 1.715 32.017 30.300 0.003 0.000 1.100 193 R HN 0.497 nan 8.270 nan 0.000 0.453 194 L N 3.003 124.213 121.223 -0.022 0.000 2.322 194 L HA 0.459 4.799 4.340 0.000 0.000 0.281 194 L C -0.363 176.585 176.870 0.130 0.000 1.014 194 L CA -0.657 54.240 54.840 0.096 0.000 0.815 194 L CB 1.623 43.715 42.059 0.055 0.000 1.247 194 L HN 0.494 nan 8.230 nan 0.000 0.421 195 D N 2.789 123.303 120.400 0.190 0.000 2.490 195 D HA 0.594 5.234 4.640 0.000 0.000 0.232 195 D C -1.253 175.092 176.300 0.076 0.000 1.053 195 D CA -0.406 53.658 54.000 0.107 0.000 0.914 195 D CB 3.399 44.250 40.800 0.085 0.000 1.431 195 D HN 0.125 nan 8.370 nan 0.000 0.483 196 L N 1.620 122.864 121.223 0.036 0.000 2.457 196 L HA 0.373 4.713 4.340 0.000 0.000 0.266 196 L C -1.628 175.245 176.870 0.004 0.000 0.979 196 L CA -0.253 54.588 54.840 0.001 0.000 0.857 196 L CB 1.335 43.399 42.059 0.009 0.000 1.213 196 L HN 0.149 nan 8.230 nan 0.000 0.418 197 D N 3.441 123.839 120.400 -0.003 0.000 2.481 197 D HA 0.261 4.901 4.640 0.000 0.000 0.244 197 D C -1.090 175.209 176.300 -0.003 0.000 1.057 197 D CA -0.331 53.670 54.000 0.003 0.000 0.848 197 D CB 2.727 43.533 40.800 0.011 0.000 1.388 197 D HN 0.542 nan 8.370 nan 0.000 0.475 198 E N 1.871 122.071 120.200 0.000 0.000 2.130 198 E HA 0.356 4.707 4.350 0.000 0.000 0.284 198 E C -1.093 175.507 176.600 0.000 0.000 1.018 198 E CA -0.503 55.897 56.400 -0.001 0.000 0.817 198 E CB 0.550 30.250 29.700 0.000 0.000 1.078 198 E HN 0.249 nan 8.360 nan 0.000 0.396 199 I N 4.611 125.180 120.570 -0.002 0.000 2.439 199 I HA 0.131 4.301 4.170 0.000 0.000 0.285 199 I C -0.733 175.383 176.117 -0.002 0.000 1.021 199 I CA -0.424 60.876 61.300 -0.000 0.000 1.091 199 I CB 1.859 39.859 38.000 0.001 0.000 1.242 199 I HN 0.543 nan 8.210 nan 0.000 0.439 200 D N 5.675 126.075 120.400 -0.001 0.000 2.697 200 D HA -0.181 4.459 4.640 0.000 0.000 0.238 200 D C 1.215 177.513 176.300 -0.002 0.000 1.152 200 D CA 1.615 55.614 54.000 -0.001 0.000 0.666 200 D CB -0.832 39.967 40.800 -0.002 0.000 1.037 200 D HN 1.168 nan 8.370 nan 0.000 0.423 201 G N -0.106 108.693 108.800 -0.002 0.000 2.166 201 G HA2 -0.329 3.631 3.960 0.000 0.000 0.260 201 G HA3 -0.329 3.631 3.960 0.000 0.000 0.260 201 G C 0.106 175.003 174.900 -0.004 0.000 0.986 201 G CA 0.846 45.945 45.100 -0.002 0.000 0.683 201 G HN 0.612 nan 8.290 nan 0.000 0.527 202 E N -0.287 119.910 120.200 -0.005 0.000 2.256 202 E HA 0.646 4.996 4.350 0.000 0.000 0.268 202 E C 0.079 176.673 176.600 -0.011 0.000 0.877 202 E CA -0.896 55.499 56.400 -0.008 0.000 0.757 202 E CB 0.870 30.565 29.700 -0.010 0.000 1.183 202 E HN 0.223 nan 8.360 nan 0.000 0.418 203 L N 4.598 125.813 121.223 -0.014 0.000 2.281 203 L HA 0.447 4.787 4.340 0.000 0.000 0.285 203 L C 0.077 176.926 176.870 -0.036 0.000 1.074 203 L CA -0.344 54.483 54.840 -0.020 0.000 0.817 203 L CB 0.733 42.781 42.059 -0.019 0.000 1.168 203 L HN 0.396 nan 8.230 nan 0.000 0.434 204 K N 4.545 124.921 120.400 -0.041 0.000 2.345 204 K HA 0.538 4.858 4.320 0.000 0.000 0.255 204 K C -0.850 175.689 176.600 -0.102 0.000 0.934 204 K CA -0.866 55.384 56.287 -0.061 0.000 0.801 204 K CB 2.460 34.941 32.500 -0.032 0.000 1.137 204 K HN 0.498 nan 8.250 nan 0.000 0.424 205 R N 1.147 121.518 120.500 -0.215 0.000 2.368 205 R HA 0.350 4.690 4.340 0.000 0.000 0.302 205 R C -0.314 175.823 176.300 -0.271 0.000 1.002 205 R CA -0.476 55.375 56.100 -0.415 0.000 0.929 205 R CB 1.399 31.065 30.300 -1.057 0.000 1.073 205 R HN 0.775 nan 8.270 nan 0.000 0.464 206 S N 2.480 118.194 115.700 0.023 0.000 2.556 206 S HA 0.582 5.052 4.470 0.000 0.000 0.271 206 S C -1.050 173.832 174.600 0.469 0.000 1.135 206 S CA -1.035 57.335 58.200 0.283 0.000 0.858 206 S CB 1.693 64.992 63.200 0.164 0.000 1.114 206 S HN 0.553 nan 8.310 nan 0.000 0.468 207 L N 2.271 123.757 121.223 0.439 0.000 2.381 207 L HA 0.868 5.208 4.340 0.000 0.000 0.268 207 L C -1.623 175.378 176.870 0.218 0.000 0.997 207 L CA -1.042 53.957 54.840 0.265 0.000 0.818 207 L CB 1.651 43.795 42.059 0.141 0.000 1.310 207 L HN 0.960 nan 8.230 nan 0.000 0.416 208 I N 3.768 124.434 120.570 0.160 0.000 2.692 208 I HA 0.359 4.529 4.170 0.000 0.000 0.293 208 I C -1.296 174.893 176.117 0.119 0.000 1.200 208 I CA -0.689 60.706 61.300 0.159 0.000 1.036 208 I CB 2.329 40.439 38.000 0.182 0.000 1.258 208 I HN 0.346 nan 8.210 nan 0.000 0.421 209 V N 8.224 128.175 119.914 0.062 0.000 2.339 209 V HA 0.056 4.176 4.120 0.000 0.000 0.261 209 V C 0.622 176.683 176.094 -0.056 0.000 1.058 209 V CA -0.049 62.202 62.300 -0.082 0.000 0.897 209 V CB 0.771 32.427 31.823 -0.278 0.000 1.052 209 V HN 0.848 nan 8.190 nan 0.000 0.480 210 W N 4.778 126.004 121.300 -0.123 0.000 2.476 210 W HA 0.128 4.788 4.660 0.000 0.000 0.281 210 W C 0.903 177.389 176.519 -0.056 0.000 1.230 210 W CA 0.640 57.952 57.345 -0.055 0.000 1.287 210 W CB 0.542 29.964 29.460 -0.062 0.000 1.108 210 W HN 0.472 nan 8.180 nan 0.000 0.567 211 K N 0.237 120.657 120.400 0.033 0.000 2.572 211 K HA 0.326 4.646 4.320 0.000 0.000 0.263 211 K C -1.744 174.760 176.600 -0.161 0.000 0.932 211 K CA -0.566 55.719 56.287 -0.003 0.000 0.838 211 K CB 1.449 34.010 32.500 0.100 0.000 1.366 211 K HN -0.180 nan 8.250 nan 0.000 0.425 212 M N 3.745 123.276 119.600 -0.116 0.000 2.295 212 M HA 0.355 4.835 4.480 0.000 0.000 0.219 212 M C -1.576 174.731 176.300 0.013 0.000 0.981 212 M CA -0.180 55.054 55.300 -0.110 0.000 1.019 212 M CB 1.312 33.778 32.600 -0.223 0.000 2.528 212 M HN 0.667 nan 8.290 nan 0.000 0.445 213 R N 1.695 122.194 120.500 -0.002 0.000 2.590 213 R HA 0.584 4.924 4.340 0.000 0.000 0.274 213 R C 1.139 177.449 176.300 0.016 0.000 1.061 213 R CA 2.072 58.181 56.100 0.015 0.000 1.081 213 R CB 0.449 30.749 30.300 0.001 0.000 0.984 213 R HN 1.036 nan 8.270 nan 0.000 0.448 214 G N 0.860 109.676 108.800 0.026 0.000 2.175 214 G HA2 -0.250 3.710 3.960 0.000 0.000 0.244 214 G HA3 -0.250 3.710 3.960 0.000 0.000 0.244 214 G C 0.107 175.029 174.900 0.037 0.000 0.982 214 G CA 0.195 45.309 45.100 0.024 0.000 0.641 214 G HN 0.825 nan 8.290 nan 0.000 0.527 215 T N -0.953 113.634 114.554 0.056 0.000 2.775 215 T HA 0.628 4.978 4.350 0.000 0.000 0.320 215 T C 0.177 174.922 174.700 0.075 0.000 1.597 215 T CA 1.054 63.195 62.100 0.069 0.000 1.022 215 T CB 0.898 69.811 68.868 0.075 0.000 1.485 215 T HN 1.527 nan 8.240 nan 0.000 0.494 216 S N 1.476 117.203 115.700 0.046 0.000 2.669 216 S HA 0.882 5.352 4.470 0.000 0.000 0.270 216 S C -0.438 173.972 174.600 -0.316 0.000 1.225 216 S CA -0.015 58.131 58.200 -0.091 0.000 0.991 216 S CB 0.592 63.843 63.200 0.085 0.000 0.987 216 S HN 1.312 nan 8.310 nan 0.000 0.552 217 H N -2.529 116.223 119.070 -0.529 0.000 2.935 217 H HA 0.578 5.134 4.556 0.000 0.000 0.297 217 H C -0.759 174.291 175.328 -0.464 0.000 1.423 217 H CA -0.587 54.918 56.048 -0.905 0.000 1.161 217 H CB 0.417 29.943 29.762 -0.393 0.000 1.841 217 H HN 0.658 nan 8.280 nan 0.000 0.506 218 S N 0.432 116.072 115.700 -0.099 0.000 2.552 218 S HA 0.060 4.530 4.470 0.000 0.000 0.289 218 S C 0.467 175.161 174.600 0.157 0.000 1.304 218 S CA -0.331 57.964 58.200 0.158 0.000 1.063 218 S CB -0.073 63.340 63.200 0.355 0.000 0.848 218 S HN 0.572 nan 8.310 nan 0.000 0.499 219 M N 4.771 124.399 119.600 0.047 0.000 2.549 219 M HA 0.260 4.740 4.480 0.000 0.000 0.273 219 M C 0.027 176.292 176.300 -0.058 0.000 1.213 219 M CA 0.151 55.432 55.300 -0.031 0.000 0.976 219 M CB -0.582 31.957 32.600 -0.102 0.000 1.457 219 M HN 0.442 nan 8.290 nan 0.000 0.485 220 R N 0.585 121.060 120.500 -0.042 0.000 2.787 220 R HA 0.519 4.859 4.340 0.000 0.000 0.271 220 R C -0.032 176.082 176.300 -0.310 0.000 0.993 220 R CA -0.690 55.289 56.100 -0.202 0.000 0.993 220 R CB 1.674 31.791 30.300 -0.304 0.000 1.155 220 R HN 0.158 nan 8.270 nan 0.000 0.486 221 R N 2.012 122.352 120.500 -0.265 0.000 2.202 221 R HA 0.193 4.533 4.340 0.000 0.000 0.334 221 R C -0.753 175.411 176.300 -0.227 0.000 1.036 221 R CA -0.252 55.767 56.100 -0.134 0.000 0.878 221 R CB 0.424 30.717 30.300 -0.012 0.000 1.067 221 R HN 0.549 nan 8.270 nan 0.000 0.457 222 H N 5.231 124.391 119.070 0.150 0.000 2.457 222 H HA 0.328 4.884 4.556 0.000 0.000 0.335 222 H C -2.183 173.299 175.328 0.256 0.000 1.115 222 H CA -2.086 54.074 56.048 0.186 0.000 1.219 222 H CB 1.827 31.700 29.762 0.185 0.000 1.471 222 H HN 0.518 nan 8.280 nan 0.000 0.491 223 P HA 0.185 nan 4.420 nan 0.000 0.276 223 P C -0.751 176.859 177.300 0.517 0.000 1.252 223 P CA -0.207 63.086 63.100 0.322 0.000 0.802 223 P CB 1.021 32.846 31.700 0.208 0.000 1.035 224 F N -1.484 118.632 119.950 0.276 0.000 2.686 224 F HA 0.663 5.190 4.527 0.000 0.000 0.311 224 F C -1.583 174.352 175.800 0.225 0.000 1.128 224 F CA -1.010 57.123 58.000 0.221 0.000 0.946 224 F CB 1.297 40.366 39.000 0.115 0.000 1.336 224 F HN 0.040 nan 8.300 nan 0.000 0.457 225 D N 1.644 122.267 120.400 0.371 0.000 2.527 225 D HA 0.556 5.196 4.640 0.000 0.000 0.233 225 D C -0.869 175.625 176.300 0.323 0.000 1.063 225 D CA -0.182 53.954 54.000 0.226 0.000 0.880 225 D CB 3.099 44.055 40.800 0.260 0.000 1.457 225 D HN 0.581 nan 8.370 nan 0.000 0.475 226 I N 1.173 121.882 120.570 0.231 0.000 2.378 226 I HA 0.246 4.416 4.170 0.000 0.000 0.291 226 I C 0.855 177.087 176.117 0.192 0.000 0.992 226 I CA -0.295 61.157 61.300 0.253 0.000 1.154 226 I CB 1.759 39.908 38.000 0.248 0.000 1.315 226 I HN 0.374 nan 8.210 nan 0.000 0.448 227 T N -0.096 114.574 114.554 0.194 0.000 2.718 227 T HA 0.296 4.646 4.350 0.000 0.000 0.267 227 T C 0.545 175.348 174.700 0.172 0.000 0.957 227 T CA -0.621 61.568 62.100 0.148 0.000 1.025 227 T CB 1.391 70.330 68.868 0.117 0.000 1.355 227 T HN 0.445 nan 8.240 nan 0.000 0.572 228 D N 0.023 120.459 120.400 0.061 0.000 2.317 228 D HA 0.045 4.685 4.640 0.000 0.000 0.211 228 D C 1.022 177.320 176.300 -0.003 0.000 0.966 228 D CA 0.772 54.734 54.000 -0.063 0.000 0.876 228 D CB 0.178 40.905 40.800 -0.121 0.000 0.927 228 D HN 0.526 nan 8.370 nan 0.000 0.519 229 K N 0.351 120.803 120.400 0.086 0.000 2.514 229 K HA 0.375 4.695 4.320 0.000 0.000 0.207 229 K C 0.676 177.390 176.600 0.190 0.000 1.035 229 K CA -0.161 56.176 56.287 0.085 0.000 1.113 229 K CB 1.604 34.153 32.500 0.081 0.000 0.846 229 K HN 0.075 nan 8.250 nan 0.000 0.491 230 G N 1.387 110.313 108.800 0.210 0.000 2.472 230 G HA2 -0.196 3.764 3.960 0.000 0.000 0.205 230 G HA3 -0.196 3.764 3.960 0.000 0.000 0.205 230 G C -0.779 174.214 174.900 0.155 0.000 1.270 230 G CA -0.999 44.203 45.100 0.171 0.000 0.974 230 G HN 0.087 nan 8.290 nan 0.000 0.542 231 I N 0.777 121.416 120.570 0.114 0.000 2.499 231 I HA 0.594 4.764 4.170 0.000 0.000 0.296 231 I C 0.243 176.377 176.117 0.028 0.000 0.992 231 I CA -0.561 60.800 61.300 0.100 0.000 1.297 231 I CB 1.297 39.302 38.000 0.008 0.000 1.410 231 I HN 0.387 nan 8.210 nan 0.000 0.507 232 I N 6.096 126.694 120.570 0.046 0.000 2.500 232 I HA 0.295 4.465 4.170 0.000 0.000 0.286 232 I C -0.754 175.210 176.117 -0.254 0.000 1.063 232 I CA -0.628 60.592 61.300 -0.134 0.000 1.062 232 I CB 1.873 39.777 38.000 -0.159 0.000 1.223 232 I HN 0.147 nan 8.210 nan 0.000 0.435 233 V N 6.259 126.012 119.914 -0.269 0.000 2.532 233 V HA 0.327 4.447 4.120 0.000 0.000 0.295 233 V C -0.901 174.982 176.094 -0.351 0.000 1.041 233 V CA -0.573 61.625 62.300 -0.170 0.000 0.926 233 V CB 1.464 33.252 31.823 -0.059 0.000 0.992 233 V HN 0.418 nan 8.190 nan 0.000 0.457 234 Y N 4.325 124.709 120.300 0.139 0.000 2.587 234 Y HA 0.350 4.900 4.550 0.000 0.000 0.328 234 Y C -1.844 174.095 175.900 0.066 0.000 0.980 234 Y CA -2.232 55.926 58.100 0.097 0.000 1.272 234 Y CB 1.167 39.700 38.460 0.123 0.000 1.094 234 Y HN 0.500 nan 8.280 nan 0.000 0.503 235 P HA -0.124 nan 4.420 nan 0.000 0.222 235 P C 0.565 177.945 177.300 0.134 0.000 1.147 235 P CA 1.426 64.448 63.100 -0.129 0.000 0.790 235 P CB 0.433 32.069 31.700 -0.106 0.000 0.780 236 D N -1.186 119.323 120.400 0.182 0.000 2.339 236 D HA 0.058 4.698 4.640 0.000 0.000 0.217 236 D C 0.529 176.935 176.300 0.177 0.000 1.050 236 D CA 0.642 54.740 54.000 0.165 0.000 0.856 236 D CB 0.271 41.144 40.800 0.122 0.000 0.922 236 D HN 0.272 nan 8.370 nan 0.000 0.518 237 K N 0.360 120.910 120.400 0.250 0.000 2.208 237 K HA 0.617 4.937 4.320 0.000 0.000 0.247 237 K C -0.705 176.025 176.600 0.216 0.000 0.953 237 K CA -0.729 55.673 56.287 0.192 0.000 0.837 237 K CB 3.179 35.774 32.500 0.158 0.000 1.131 237 K HN -0.284 nan 8.250 nan 0.000 0.431 238 V N 2.404 122.372 119.914 0.089 0.000 2.971 238 V HA 0.312 4.432 4.120 0.000 0.000 0.309 238 V C -0.889 175.208 176.094 0.005 0.000 1.130 238 V CA -0.956 61.343 62.300 -0.001 0.000 0.964 238 V CB 2.174 33.968 31.823 -0.048 0.000 1.029 238 V HN 0.633 nan 8.190 nan 0.000 0.427 239 L N 3.486 124.703 121.223 -0.011 0.000 2.288 239 L HA 0.400 4.740 4.340 0.000 0.000 0.283 239 L C 1.342 178.209 176.870 -0.004 0.000 1.072 239 L CA -0.099 54.745 54.840 0.007 0.000 0.862 239 L CB 0.721 42.796 42.059 0.026 0.000 1.245 239 L HN 0.713 nan 8.230 nan 0.000 0.432 240 K N 1.383 121.781 120.400 -0.002 0.000 2.044 240 K HA -0.074 4.246 4.320 0.000 0.000 0.204 240 K C 1.457 178.060 176.600 0.005 0.000 1.049 240 K CA 1.038 57.324 56.287 -0.002 0.000 0.945 240 K CB 0.397 32.896 32.500 -0.002 0.000 0.724 240 K HN 0.400 nan 8.250 nan 0.000 0.440 241 R N -1.499 119.005 120.500 0.007 0.000 2.834 241 R HA 0.109 4.449 4.340 0.000 0.000 0.129 241 R C 0.033 176.337 176.300 0.007 0.000 0.870 241 R CA 0.828 56.934 56.100 0.009 0.000 1.989 241 R CB 0.172 30.477 30.300 0.008 0.000 1.647 241 R HN 0.152 nan 8.270 nan 0.000 0.512 242 G N 0.365 109.168 108.800 0.005 0.000 2.667 242 G HA2 0.444 4.404 3.960 0.000 0.000 0.310 242 G HA3 0.444 4.404 3.960 0.000 0.000 0.310 242 G C -1.234 173.668 174.900 0.003 0.000 1.259 242 G CA -0.773 44.328 45.100 0.002 0.000 1.019 242 G HN 0.041 nan 8.290 nan 0.000 0.496 243 K N 0.331 120.731 120.400 -0.001 0.000 2.336 243 K HA 0.344 4.664 4.320 0.000 0.000 0.290 243 K C 0.248 176.847 176.600 -0.003 0.000 1.067 243 K CA -0.154 56.133 56.287 0.000 0.000 0.962 243 K CB 0.685 33.176 32.500 -0.015 0.000 1.008 243 K HN 0.399 nan 8.250 nan 0.000 0.467 244 V N 0.558 120.476 119.914 0.006 0.000 3.158 244 V HA 0.560 4.680 4.120 0.000 0.000 0.315 244 V C -0.219 175.884 176.094 0.016 0.000 1.148 244 V CA -1.382 60.922 62.300 0.006 0.000 1.042 244 V CB 0.928 32.754 31.823 0.005 0.000 1.101 244 V HN 0.487 nan 8.190 nan 0.000 0.448 245 L N 0.000 121.232 121.223 0.015 0.000 2.949 245 L HA 0.000 4.340 4.340 0.000 0.000 0.249 245 L CA 0.000 54.856 54.840 0.027 0.000 0.813 245 L CB 0.000 42.071 42.059 0.020 0.000 0.961 245 L HN 0.000 nan 8.230 nan 0.000 0.502