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 3mvj_1_B DATA FIRST_RESID 15 DATA SEQUENCE VKEFLAKAKE DFLKKWESPA QNTAHLDQFE RIKTLGTGSF GRVMLVKHKE DATA SEQUENCE TGNHYAMKIL DKQKVVKLKQ IEHTLNEKRI LQAVNFPFLV KLEFSFKDNS DATA SEQUENCE NLYMVMEYVP GGEMFSHLRR IGRFSEPHAR FYAAQIVLTF EYLHSLDLIY DATA SEQUENCE RDLKPENLLI DQQGYIQVTD FGFAKRVKGR TWXLCGTPEY LAPEIILSKG DATA SEQUENCE YNKAVDWWAL GVLIYEMAAG YPPFFADQPI QIYEKIVSGK VRFPSHFSSD DATA SEQUENCE LKDLLRNLLQ VDLTKRFGNL KNGVNDIKNH KWFATTDWIA IYQRKVEAPF DATA SEQUENCE IPKXXXXXXX XXXXXXXEEE IRVXINEKCG KEFSEF 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 15 V HA 0.000 nan 4.120 nan 0.000 0.244 15 V C 0.000 176.162 176.094 0.113 0.000 1.182 15 V CA 0.000 62.336 62.300 0.061 0.000 1.235 15 V CB 0.000 31.808 31.823 -0.024 0.000 1.184 16 K N 1.204 121.640 120.400 0.060 0.000 2.044 16 K HA -0.244 4.075 4.320 -0.001 0.000 0.210 16 K C 1.685 178.325 176.600 0.066 0.000 1.049 16 K CA 2.680 58.997 56.287 0.050 0.000 0.927 16 K CB -0.128 32.387 32.500 0.024 0.000 0.713 16 K HN 0.647 nan 8.250 nan 0.000 0.443 17 E N -0.460 119.786 120.200 0.077 0.000 2.077 17 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 17 E C 1.915 178.578 176.600 0.105 0.000 0.989 17 E CA 1.237 57.682 56.400 0.076 0.000 0.800 17 E CB -0.255 29.488 29.700 0.072 0.000 0.746 17 E HN 0.378 nan 8.360 nan 0.000 0.452 18 F N 1.623 121.576 119.950 0.004 0.000 2.126 18 F HA -0.193 4.334 4.527 -0.001 0.000 0.299 18 F C 1.901 177.729 175.800 0.047 0.000 1.096 18 F CA 1.340 59.349 58.000 0.016 0.000 1.255 18 F CB -0.090 38.896 39.000 -0.023 0.000 0.997 18 F HN -0.097 nan 8.300 nan 0.000 0.479 19 L N -0.268 120.997 121.223 0.070 0.000 2.072 19 L HA -0.108 4.231 4.340 -0.001 0.000 0.205 19 L C 2.827 179.648 176.870 -0.082 0.000 1.079 19 L CA 1.006 55.830 54.840 -0.027 0.000 0.752 19 L CB -1.246 40.849 42.059 0.060 0.000 0.906 19 L HN 0.210 nan 8.230 nan 0.000 0.436 20 A N 0.259 123.057 122.820 -0.038 0.000 1.908 20 A HA -0.270 4.049 4.320 -0.001 0.000 0.218 20 A C 2.311 179.866 177.584 -0.048 0.000 1.181 20 A CA 2.119 54.135 52.037 -0.034 0.000 0.627 20 A CB -0.409 18.586 19.000 -0.010 0.000 0.818 20 A HN 0.223 nan 8.150 nan 0.000 0.445 21 K N 0.119 120.476 120.400 -0.072 0.000 2.057 21 K HA 0.052 4.372 4.320 -0.001 0.000 0.206 21 K C 2.007 178.545 176.600 -0.103 0.000 1.050 21 K CA 1.616 57.855 56.287 -0.079 0.000 0.935 21 K CB -0.625 31.822 32.500 -0.088 0.000 0.715 21 K HN 0.320 nan 8.250 nan 0.000 0.439 22 A N 0.717 123.419 122.820 -0.198 0.000 1.933 22 A HA -0.182 4.138 4.320 -0.001 0.000 0.218 22 A C 2.112 179.685 177.584 -0.019 0.000 1.175 22 A CA 1.944 53.899 52.037 -0.136 0.000 0.628 22 A CB -0.527 18.350 19.000 -0.205 0.000 0.814 22 A HN 0.410 nan 8.150 nan 0.000 0.444 23 K N -0.042 120.325 120.400 -0.055 0.000 2.097 23 K HA -0.191 4.128 4.320 -0.001 0.000 0.205 23 K C 2.069 178.724 176.600 0.091 0.000 1.050 23 K CA 1.623 57.911 56.287 0.003 0.000 0.938 23 K CB -0.158 32.317 32.500 -0.041 0.000 0.718 23 K HN 0.660 nan 8.250 nan 0.000 0.442 24 E N 0.306 120.529 120.200 0.038 0.000 2.072 24 E HA -0.211 4.139 4.350 -0.001 0.000 0.191 24 E C 1.115 177.743 176.600 0.046 0.000 0.985 24 E CA 1.521 57.942 56.400 0.035 0.000 0.801 24 E CB -0.012 29.696 29.700 0.012 0.000 0.750 24 E HN 0.286 nan 8.360 nan 0.000 0.452 25 D N 0.421 120.854 120.400 0.055 0.000 2.092 25 D HA -0.186 4.454 4.640 -0.001 0.000 0.193 25 D C 1.666 178.031 176.300 0.107 0.000 0.994 25 D CA 1.187 55.228 54.000 0.069 0.000 0.828 25 D CB -0.660 40.185 40.800 0.076 0.000 0.963 25 D HN 0.250 nan 8.370 nan 0.000 0.450 26 F N 1.318 121.272 119.950 0.007 0.000 2.043 26 F HA -0.247 4.280 4.527 -0.001 0.000 0.297 26 F C 2.018 177.853 175.800 0.059 0.000 1.121 26 F CA 1.161 59.169 58.000 0.014 0.000 1.199 26 F CB -0.420 38.533 39.000 -0.078 0.000 0.968 26 F HN -0.117 nan 8.300 nan 0.000 0.478 27 L N 1.038 122.168 121.223 -0.155 0.000 2.013 27 L HA -0.263 4.076 4.340 -0.001 0.000 0.212 27 L C 2.534 179.355 176.870 -0.081 0.000 1.073 27 L CA 2.090 56.835 54.840 -0.157 0.000 0.753 27 L CB -1.600 40.463 42.059 0.006 0.000 0.890 27 L HN 0.279 nan 8.230 nan 0.000 0.432 28 K N -0.267 120.106 120.400 -0.045 0.000 2.009 28 K HA -0.224 4.096 4.320 -0.001 0.000 0.210 28 K C 2.122 178.694 176.600 -0.046 0.000 1.049 28 K CA 1.712 57.982 56.287 -0.028 0.000 0.929 28 K CB -0.011 32.483 32.500 -0.010 0.000 0.714 28 K HN 0.219 nan 8.250 nan 0.000 0.440 29 K N -0.388 119.978 120.400 -0.057 0.000 2.097 29 K HA -0.174 4.145 4.320 -0.001 0.000 0.206 29 K C 1.901 178.456 176.600 -0.075 0.000 1.049 29 K CA 1.364 57.619 56.287 -0.053 0.000 0.933 29 K CB -0.254 32.235 32.500 -0.019 0.000 0.717 29 K HN 0.466 nan 8.250 nan 0.000 0.442 30 W N 1.842 122.900 121.300 -0.404 0.000 2.678 30 W HA -0.079 4.581 4.660 -0.001 0.000 0.256 30 W C 0.186 176.554 176.519 -0.251 0.000 1.280 30 W CA 0.944 58.023 57.345 -0.442 0.000 1.345 30 W CB 0.445 29.355 29.460 -0.917 0.000 1.118 30 W HN 0.023 nan 8.180 nan 0.000 0.629 31 E N -0.228 119.892 120.200 -0.134 0.000 2.660 31 E HA 0.069 4.418 4.350 -0.001 0.000 0.216 31 E C -0.184 176.343 176.600 -0.123 0.000 0.986 31 E CA 0.069 56.374 56.400 -0.159 0.000 1.037 31 E CB 0.786 30.459 29.700 -0.045 0.000 1.041 31 E HN -0.116 nan 8.360 nan 0.000 0.480 32 S N 2.085 117.717 115.700 -0.114 0.000 2.512 32 S HA 0.294 4.764 4.470 -0.001 0.000 0.161 32 S C -2.678 171.865 174.600 -0.094 0.000 1.383 32 S CA -1.014 57.132 58.200 -0.090 0.000 1.248 32 S CB 0.451 63.618 63.200 -0.054 0.000 1.488 32 S HN -0.079 nan 8.310 nan 0.000 0.382 33 P HA 0.155 nan 4.420 nan 0.000 0.264 33 P C -0.629 176.621 177.300 -0.083 0.000 1.183 33 P CA 0.074 63.097 63.100 -0.128 0.000 0.763 33 P CB 0.417 32.006 31.700 -0.186 0.000 0.807 34 A N 3.746 126.528 122.820 -0.063 0.000 2.409 34 A HA 0.274 4.594 4.320 -0.001 0.000 0.267 34 A C 0.029 177.594 177.584 -0.032 0.000 1.127 34 A CA -0.131 51.887 52.037 -0.031 0.000 0.795 34 A CB -0.055 18.937 19.000 -0.014 0.000 1.061 34 A HN 0.548 nan 8.150 nan 0.000 0.502 35 Q N 1.242 121.046 119.800 0.007 0.000 2.348 35 Q HA 0.359 4.699 4.340 -0.001 0.000 0.271 35 Q C -0.755 175.315 176.000 0.116 0.000 1.067 35 Q CA -1.165 54.663 55.803 0.041 0.000 0.839 35 Q CB 1.258 30.022 28.738 0.044 0.000 1.354 35 Q HN 0.787 nan 8.270 nan 0.000 0.447 36 N N 0.749 119.567 118.700 0.197 0.000 2.666 36 N HA -0.175 4.565 4.740 -0.001 0.000 0.274 36 N C -0.203 175.438 175.510 0.219 0.000 1.043 36 N CA 1.076 54.289 53.050 0.273 0.000 0.782 36 N CB -0.965 37.661 38.487 0.232 0.000 0.912 36 N HN 0.607 nan 8.380 nan 0.000 0.556 37 T N -1.836 112.881 114.554 0.272 0.000 3.163 37 T HA 0.339 4.688 4.350 -0.001 0.000 0.260 37 T C 0.920 175.800 174.700 0.300 0.000 1.156 37 T CA 0.856 63.124 62.100 0.281 0.000 1.072 37 T CB 0.086 69.147 68.868 0.322 0.000 0.937 37 T HN 0.740 nan 8.240 nan 0.000 0.528 38 A N 0.988 123.901 122.820 0.156 0.000 2.428 38 A HA 0.613 4.932 4.320 -0.001 0.000 0.304 38 A C -1.462 175.757 177.584 -0.608 0.000 1.085 38 A CA -1.160 50.747 52.037 -0.215 0.000 0.605 38 A CB 0.635 19.475 19.000 -0.267 0.000 1.393 38 A HN 0.507 nan 8.150 nan 0.000 0.541 39 H N -1.001 117.589 119.070 -0.800 0.000 2.980 39 H HA 0.570 5.125 4.556 -0.001 0.000 0.367 39 H C 0.106 174.922 175.328 -0.852 0.000 1.206 39 H CA -0.466 54.937 56.048 -1.074 0.000 1.126 39 H CB 1.271 30.750 29.762 -0.471 0.000 1.838 39 H HN 0.596 nan 8.280 nan 0.000 0.552 40 L N 0.745 121.678 121.223 -0.483 0.000 2.079 40 L HA -0.211 4.128 4.340 -0.001 0.000 0.210 40 L C 1.419 178.332 176.870 0.072 0.000 1.081 40 L CA 2.598 57.390 54.840 -0.081 0.000 0.752 40 L CB -0.494 41.523 42.059 -0.071 0.000 0.896 40 L HN 0.805 nan 8.230 nan 0.000 0.433 41 D N -2.195 118.256 120.400 0.085 0.000 2.371 41 D HA -0.199 4.441 4.640 -0.001 0.000 0.234 41 D C 1.675 177.953 176.300 -0.037 0.000 1.049 41 D CA 0.398 54.430 54.000 0.053 0.000 0.907 41 D CB -0.008 40.804 40.800 0.022 0.000 0.891 41 D HN 0.398 nan 8.370 nan 0.000 0.531 42 Q N -0.899 118.789 119.800 -0.188 0.000 2.392 42 Q HA 0.177 4.517 4.340 -0.001 0.000 0.203 42 Q C -0.543 174.944 176.000 -0.855 0.000 0.917 42 Q CA 0.161 55.572 55.803 -0.653 0.000 0.939 42 Q CB 0.403 28.462 28.738 -1.131 0.000 1.063 42 Q HN 0.354 nan 8.270 nan 0.000 0.516 43 F N 0.447 120.268 119.950 -0.215 0.000 2.507 43 F HA 0.276 4.803 4.527 -0.001 0.000 0.325 43 F C 0.072 175.834 175.800 -0.064 0.000 1.116 43 F CA -1.167 56.760 58.000 -0.122 0.000 0.930 43 F CB 1.426 40.411 39.000 -0.025 0.000 1.146 43 F HN -0.180 nan 8.300 nan 0.000 0.447 44 E N 4.627 124.886 120.200 0.099 0.000 2.324 44 E HA 0.141 4.490 4.350 -0.001 0.000 0.271 44 E C -0.418 176.261 176.600 0.132 0.000 1.028 44 E CA -0.740 55.709 56.400 0.082 0.000 0.890 44 E CB 0.644 30.366 29.700 0.037 0.000 1.004 44 E HN 0.509 nan 8.360 nan 0.000 0.431 45 R N 5.210 125.777 120.500 0.112 0.000 2.357 45 R HA 0.252 4.591 4.340 -0.001 0.000 0.296 45 R C 0.640 176.985 176.300 0.074 0.000 1.052 45 R CA -0.308 55.851 56.100 0.098 0.000 0.988 45 R CB 0.674 31.027 30.300 0.088 0.000 1.025 45 R HN 0.630 nan 8.270 nan 0.000 0.469 46 I N 0.050 120.662 120.570 0.070 0.000 2.947 46 I HA 0.124 4.293 4.170 -0.001 0.000 0.263 46 I C 0.657 176.797 176.117 0.038 0.000 1.130 46 I CA 0.592 61.927 61.300 0.057 0.000 1.448 46 I CB 0.214 38.257 38.000 0.071 0.000 1.222 46 I HN 0.567 nan 8.210 nan 0.000 0.453 47 K N -0.321 120.097 120.400 0.030 0.000 2.642 47 K HA 0.267 4.586 4.320 -0.001 0.000 0.290 47 K C -1.281 175.332 176.600 0.022 0.000 1.006 47 K CA -0.490 55.811 56.287 0.022 0.000 0.869 47 K CB 2.093 34.600 32.500 0.013 0.000 1.499 47 K HN -0.240 nan 8.250 nan 0.000 0.403 48 T N 2.895 117.464 114.554 0.024 0.000 2.743 48 T HA 0.272 4.622 4.350 -0.001 0.000 0.293 48 T C 1.176 175.893 174.700 0.029 0.000 0.945 48 T CA -0.304 61.812 62.100 0.027 0.000 1.030 48 T CB 0.522 69.405 68.868 0.026 0.000 0.912 48 T HN 0.405 nan 8.240 nan 0.000 0.483 49 L N 2.335 123.580 121.223 0.035 0.000 2.341 49 L HA 0.347 4.686 4.340 -0.001 0.000 0.214 49 L C 1.403 178.306 176.870 0.054 0.000 1.115 49 L CA 0.190 55.061 54.840 0.053 0.000 0.820 49 L CB -0.056 42.051 42.059 0.080 0.000 0.944 49 L HN 0.827 nan 8.230 nan 0.000 0.452 50 G N -1.497 107.327 108.800 0.040 0.000 2.349 50 G HA2 0.321 4.281 3.960 -0.001 0.000 0.294 50 G HA3 0.321 4.281 3.960 -0.001 0.000 0.294 50 G C -1.373 173.533 174.900 0.011 0.000 1.380 50 G CA -0.502 44.615 45.100 0.029 0.000 0.811 50 G HN -0.280 nan 8.290 nan 0.000 0.519 51 T N 0.517 115.069 114.554 -0.004 0.000 2.892 51 T HA 0.649 4.999 4.350 -0.001 0.000 0.311 51 T C 0.554 175.221 174.700 -0.056 0.000 1.033 51 T CA 0.225 62.310 62.100 -0.026 0.000 0.991 51 T CB 1.153 70.007 68.868 -0.023 0.000 0.981 51 T HN 1.049 nan 8.240 nan 0.000 0.457 52 G N 1.458 110.209 108.800 -0.082 0.000 2.528 52 G HA2 0.486 4.445 3.960 -0.001 0.000 0.289 52 G HA3 0.486 4.445 3.960 -0.001 0.000 0.289 52 G C 0.944 175.700 174.900 -0.239 0.000 1.192 52 G CA -0.085 44.922 45.100 -0.155 0.000 0.921 52 G HN 0.838 nan 8.290 nan 0.000 0.512 53 S N 0.170 115.631 115.700 -0.398 0.000 2.210 53 S HA -0.402 4.067 4.470 -0.001 0.000 0.532 53 S C 1.165 175.399 174.600 -0.609 0.000 0.925 53 S CA 2.636 60.355 58.200 -0.802 0.000 3.340 53 S CB -0.965 61.274 63.200 -1.601 0.000 2.327 53 S HN 0.807 nan 8.310 nan 0.000 0.565 54 F N 3.197 123.122 119.950 -0.043 0.000 2.683 54 F HA 0.697 5.223 4.527 -0.001 0.000 0.306 54 F C 1.261 177.009 175.800 -0.088 0.000 1.102 54 F CA -0.201 57.761 58.000 -0.063 0.000 1.244 54 F CB 0.872 39.825 39.000 -0.078 0.000 1.029 54 F HN 0.858 nan 8.300 nan 0.000 0.545 55 G N 0.689 109.483 108.800 -0.011 0.000 2.327 55 G HA2 0.292 4.251 3.960 -0.001 0.000 0.291 55 G HA3 0.292 4.251 3.960 -0.001 0.000 0.291 55 G C -1.391 173.485 174.900 -0.040 0.000 1.290 55 G CA -1.338 43.746 45.100 -0.027 0.000 0.857 55 G HN 0.150 nan 8.290 nan 0.000 0.520 56 R N -0.643 119.842 120.500 -0.026 0.000 2.528 56 R HA 0.718 5.057 4.340 -0.001 0.000 0.271 56 R C -0.898 175.403 176.300 0.000 0.000 1.056 56 R CA -0.472 55.622 56.100 -0.010 0.000 1.117 56 R CB 1.413 31.715 30.300 0.003 0.000 1.085 56 R HN 0.450 nan 8.270 nan 0.000 0.530 57 V N 3.155 123.079 119.914 0.017 0.000 2.398 57 V HA 0.384 4.504 4.120 -0.001 0.000 0.286 57 V C 0.211 176.332 176.094 0.045 0.000 1.026 57 V CA -0.638 61.685 62.300 0.038 0.000 0.868 57 V CB 1.361 33.217 31.823 0.055 0.000 0.982 57 V HN 0.708 nan 8.190 nan 0.000 0.443 58 M N 4.739 124.369 119.600 0.050 0.000 2.456 58 M HA 0.503 4.982 4.480 -0.001 0.000 0.324 58 M C -0.631 175.688 176.300 0.033 0.000 1.124 58 M CA -0.644 54.682 55.300 0.043 0.000 0.959 58 M CB 2.270 34.902 32.600 0.054 0.000 1.692 58 M HN 0.427 nan 8.290 nan 0.000 0.444 59 L N 2.995 124.215 121.223 -0.006 0.000 2.416 59 L HA 0.446 4.785 4.340 -0.001 0.000 0.272 59 L C -1.129 175.767 176.870 0.044 0.000 1.161 59 L CA 0.006 54.812 54.840 -0.058 0.000 0.845 59 L CB 0.759 42.733 42.059 -0.141 0.000 1.119 59 L HN 0.518 nan 8.230 nan 0.000 0.464 60 V N 5.484 125.462 119.914 0.107 0.000 2.888 60 V HA 0.425 4.545 4.120 -0.001 0.000 0.309 60 V C -0.720 175.514 176.094 0.233 0.000 1.114 60 V CA -0.864 61.545 62.300 0.182 0.000 0.940 60 V CB 2.641 34.555 31.823 0.151 0.000 1.021 60 V HN 0.758 nan 8.190 nan 0.000 0.426 61 K N 2.675 123.186 120.400 0.186 0.000 2.426 61 K HA 0.511 4.830 4.320 -0.001 0.000 0.254 61 K C -1.138 175.544 176.600 0.136 0.000 0.936 61 K CA -0.715 55.563 56.287 -0.015 0.000 0.801 61 K CB 1.328 33.646 32.500 -0.304 0.000 1.139 61 K HN 0.911 nan 8.250 nan 0.000 0.424 62 H N 3.481 122.588 119.070 0.062 0.000 2.800 62 H HA 0.162 4.717 4.556 -0.001 0.000 0.291 62 H C -0.831 174.365 175.328 -0.220 0.000 1.076 62 H CA -0.066 55.883 56.048 -0.165 0.000 1.452 62 H CB 0.564 30.341 29.762 0.024 0.000 1.461 62 H HN 0.360 nan 8.280 nan 0.000 0.488 63 K N 4.640 124.697 120.400 -0.572 0.000 2.248 63 K HA 0.106 4.426 4.320 -0.001 0.000 0.281 63 K C 0.078 176.327 176.600 -0.585 0.000 1.054 63 K CA -0.646 55.399 56.287 -0.404 0.000 0.903 63 K CB 1.019 33.341 32.500 -0.296 0.000 1.077 63 K HN 0.666 nan 8.250 nan 0.000 0.474 64 E N 2.344 122.412 120.200 -0.220 0.000 2.734 64 E HA -0.034 4.316 4.350 -0.001 0.000 0.211 64 E C 0.397 177.024 176.600 0.045 0.000 0.991 64 E CA -0.026 56.332 56.400 -0.070 0.000 1.065 64 E CB 0.196 29.858 29.700 -0.062 0.000 1.047 64 E HN 0.655 nan 8.360 nan 0.000 0.470 65 T N -3.473 111.193 114.554 0.186 0.000 3.051 65 T HA 0.293 4.643 4.350 -0.001 0.000 0.255 65 T C 1.664 176.408 174.700 0.074 0.000 1.085 65 T CA 0.962 63.143 62.100 0.136 0.000 1.109 65 T CB 0.004 68.960 68.868 0.147 0.000 0.921 65 T HN 0.337 nan 8.240 nan 0.000 0.488 66 G N 1.920 110.750 108.800 0.050 0.000 2.225 66 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.254 66 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.254 66 G C 0.059 174.892 174.900 -0.111 0.000 0.988 66 G CA -0.039 45.040 45.100 -0.035 0.000 0.625 66 G HN 0.650 nan 8.290 nan 0.000 0.527 67 N N 1.516 120.190 118.700 -0.042 0.000 2.454 67 N HA 0.174 4.914 4.740 -0.001 0.000 0.254 67 N C 0.085 175.387 175.510 -0.347 0.000 1.228 67 N CA 0.438 53.388 53.050 -0.167 0.000 0.900 67 N CB 0.167 38.504 38.487 -0.251 0.000 1.089 67 N HN 0.470 nan 8.380 nan 0.000 0.449 68 H N 1.304 120.214 119.070 -0.266 0.000 2.481 68 H HA 0.342 4.898 4.556 -0.001 0.000 0.339 68 H C -0.494 174.599 175.328 -0.392 0.000 1.131 68 H CA 0.140 56.083 56.048 -0.174 0.000 1.301 68 H CB 0.871 30.590 29.762 -0.071 0.000 1.476 68 H HN 0.481 nan 8.280 nan 0.000 0.529 69 Y N -1.014 119.451 120.300 0.274 0.000 2.644 69 Y HA 0.461 5.010 4.550 -0.001 0.000 0.338 69 Y C -0.475 175.528 175.900 0.170 0.000 1.119 69 Y CA -1.139 57.118 58.100 0.262 0.000 1.060 69 Y CB 1.511 40.139 38.460 0.280 0.000 1.294 69 Y HN 0.682 nan 8.280 nan 0.000 0.472 70 A N 1.965 125.015 122.820 0.383 0.000 2.285 70 A HA 0.598 4.918 4.320 -0.001 0.000 0.310 70 A C -0.937 176.753 177.584 0.176 0.000 1.266 70 A CA -0.600 51.581 52.037 0.240 0.000 0.832 70 A CB 0.289 19.470 19.000 0.302 0.000 1.163 70 A HN 0.779 nan 8.150 nan 0.000 0.499 71 M N 3.416 123.079 119.600 0.105 0.000 2.151 71 M HA 0.283 4.763 4.480 -0.001 0.000 0.349 71 M C -0.415 175.919 176.300 0.057 0.000 1.284 71 M CA -0.306 55.027 55.300 0.055 0.000 1.173 71 M CB -0.109 32.492 32.600 0.001 0.000 1.469 71 M HN 0.590 nan 8.290 nan 0.000 0.439 72 K N 4.736 125.169 120.400 0.054 0.000 2.368 72 K HA 0.396 4.716 4.320 -0.001 0.000 0.282 72 K C -0.993 175.580 176.600 -0.044 0.000 1.035 72 K CA 0.286 56.589 56.287 0.026 0.000 0.973 72 K CB 0.737 33.269 32.500 0.054 0.000 0.957 72 K HN 0.658 nan 8.250 nan 0.000 0.474 73 I N 4.641 125.156 120.570 -0.091 0.000 2.404 73 I HA 0.255 4.425 4.170 -0.001 0.000 0.293 73 I C -1.094 174.888 176.117 -0.225 0.000 0.992 73 I CA -0.963 60.183 61.300 -0.255 0.000 1.149 73 I CB 1.184 39.076 38.000 -0.180 0.000 1.315 73 I HN 0.264 nan 8.210 nan 0.000 0.446 74 L N 5.394 126.404 121.223 -0.355 0.000 2.427 74 L HA 0.281 4.621 4.340 -0.001 0.000 0.264 74 L C -0.352 176.330 176.870 -0.314 0.000 0.989 74 L CA -0.357 54.356 54.840 -0.211 0.000 0.865 74 L CB 1.166 43.128 42.059 -0.162 0.000 1.209 74 L HN 0.463 nan 8.230 nan 0.000 0.430 75 D N 2.275 122.564 120.400 -0.186 0.000 2.570 75 D HA -0.068 4.571 4.640 -0.001 0.000 0.243 75 D C 1.121 177.273 176.300 -0.247 0.000 1.171 75 D CA 0.648 54.540 54.000 -0.181 0.000 0.879 75 D CB 0.958 41.715 40.800 -0.071 0.000 1.143 75 D HN 0.434 nan 8.370 nan 0.000 0.511 76 K N 2.399 122.599 120.400 -0.333 0.000 2.057 76 K HA -0.200 4.120 4.320 -0.001 0.000 0.207 76 K C 1.883 178.395 176.600 -0.147 0.000 1.049 76 K CA 1.155 57.170 56.287 -0.454 0.000 0.931 76 K CB 0.022 32.211 32.500 -0.519 0.000 0.714 76 K HN 0.625 nan 8.250 nan 0.000 0.440 77 Q N 0.618 120.374 119.800 -0.073 0.000 2.124 77 Q HA -0.120 4.219 4.340 -0.001 0.000 0.202 77 Q C 1.975 177.968 176.000 -0.011 0.000 0.977 77 Q CA 1.100 56.899 55.803 -0.008 0.000 0.850 77 Q CB 0.055 28.790 28.738 -0.006 0.000 0.901 77 Q HN 0.202 nan 8.270 nan 0.000 0.429 78 K N 0.225 120.608 120.400 -0.029 0.000 2.057 78 K HA -0.095 4.225 4.320 -0.001 0.000 0.207 78 K C 2.139 178.681 176.600 -0.096 0.000 1.049 78 K CA 1.002 57.290 56.287 0.002 0.000 0.931 78 K CB -0.234 32.322 32.500 0.093 0.000 0.714 78 K HN 0.090 nan 8.250 nan 0.000 0.440 79 V N 1.473 121.243 119.914 -0.241 0.000 2.343 79 V HA -0.200 3.920 4.120 -0.001 0.000 0.247 79 V C 2.454 178.474 176.094 -0.124 0.000 1.051 79 V CA 1.446 63.500 62.300 -0.409 0.000 1.036 79 V CB -0.393 31.202 31.823 -0.381 0.000 0.654 79 V HN 0.011 nan 8.190 nan 0.000 0.451 80 V N -0.310 119.617 119.914 0.023 0.000 2.453 80 V HA -0.196 3.924 4.120 -0.001 0.000 0.247 80 V C 2.430 178.517 176.094 -0.011 0.000 1.048 80 V CA 1.855 64.161 62.300 0.010 0.000 1.049 80 V CB -0.713 31.133 31.823 0.037 0.000 0.672 80 V HN 0.485 nan 8.190 nan 0.000 0.457 81 K N 0.391 120.790 120.400 -0.002 0.000 2.057 81 K HA -0.062 4.258 4.320 -0.001 0.000 0.206 81 K C 1.794 178.407 176.600 0.022 0.000 1.050 81 K CA 1.436 57.730 56.287 0.012 0.000 0.935 81 K CB -0.152 32.361 32.500 0.021 0.000 0.715 81 K HN 0.415 nan 8.250 nan 0.000 0.439 82 L N 0.833 122.070 121.223 0.024 0.000 2.627 82 L HA 0.057 4.397 4.340 -0.001 0.000 0.232 82 L C 0.178 177.081 176.870 0.055 0.000 1.150 82 L CA 0.056 54.934 54.840 0.064 0.000 0.917 82 L CB -0.030 42.110 42.059 0.136 0.000 1.104 82 L HN 0.139 nan 8.230 nan 0.000 0.445 83 K N 0.645 121.053 120.400 0.014 0.000 3.096 83 K HA -0.193 4.126 4.320 -0.001 0.000 0.266 83 K C 0.430 177.046 176.600 0.027 0.000 1.043 83 K CA 0.310 56.604 56.287 0.012 0.000 0.758 83 K CB -0.733 31.789 32.500 0.037 0.000 1.260 83 K HN 0.211 nan 8.250 nan 0.000 0.481 84 Q N -0.710 119.076 119.800 -0.022 0.000 2.201 84 Q HA 0.253 4.592 4.340 -0.001 0.000 0.236 84 Q C 1.230 177.204 176.000 -0.042 0.000 0.857 84 Q CA 0.044 55.848 55.803 0.002 0.000 1.025 84 Q CB 0.304 28.974 28.738 -0.114 0.000 1.124 84 Q HN 0.500 nan 8.270 nan 0.000 0.473 85 I N 0.157 120.684 120.570 -0.072 0.000 2.133 85 I HA -0.292 3.877 4.170 -0.001 0.000 0.238 85 I C 2.421 178.502 176.117 -0.059 0.000 1.074 85 I CA 1.517 62.764 61.300 -0.088 0.000 1.342 85 I CB -0.113 37.712 38.000 -0.290 0.000 1.053 85 I HN 0.252 nan 8.210 nan 0.000 0.404 86 E N 0.840 120.962 120.200 -0.130 0.000 2.085 86 E HA -0.284 4.065 4.350 -0.001 0.000 0.194 86 E C 2.097 178.659 176.600 -0.064 0.000 0.994 86 E CA 1.800 58.124 56.400 -0.127 0.000 0.801 86 E CB -0.177 29.416 29.700 -0.178 0.000 0.743 86 E HN 0.576 nan 8.360 nan 0.000 0.453 87 H N -0.779 118.320 119.070 0.048 0.000 2.353 87 H HA -0.055 4.500 4.556 -0.001 0.000 0.300 87 H C 2.138 177.516 175.328 0.083 0.000 1.090 87 H CA 1.790 57.858 56.048 0.033 0.000 1.327 87 H CB -0.026 29.693 29.762 -0.073 0.000 1.383 87 H HN 0.176 nan 8.280 nan 0.000 0.508 88 T N 0.831 115.508 114.554 0.206 0.000 2.777 88 T HA -0.091 4.259 4.350 -0.001 0.000 0.266 88 T C 2.155 177.033 174.700 0.298 0.000 1.040 88 T CA 0.873 63.114 62.100 0.234 0.000 1.141 88 T CB -0.243 68.727 68.868 0.169 0.000 0.868 88 T HN 0.179 nan 8.240 nan 0.000 0.444 89 L N 1.210 122.591 121.223 0.263 0.000 2.017 89 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 89 L C 2.657 179.625 176.870 0.162 0.000 1.073 89 L CA 1.472 56.458 54.840 0.243 0.000 0.745 89 L CB -0.607 41.538 42.059 0.144 0.000 0.894 89 L HN 0.284 nan 8.230 nan 0.000 0.432 90 N N 0.085 118.884 118.700 0.166 0.000 2.188 90 N HA -0.254 4.485 4.740 -0.001 0.000 0.184 90 N C 1.795 177.457 175.510 0.252 0.000 1.018 90 N CA 1.411 54.579 53.050 0.197 0.000 0.858 90 N CB 0.046 38.663 38.487 0.216 0.000 0.989 90 N HN 0.324 nan 8.380 nan 0.000 0.426 91 E N 0.130 120.487 120.200 0.260 0.000 2.072 91 E HA -0.227 4.122 4.350 -0.001 0.000 0.191 91 E C 1.825 178.555 176.600 0.216 0.000 0.985 91 E CA 0.929 57.506 56.400 0.294 0.000 0.801 91 E CB -0.102 29.778 29.700 0.301 0.000 0.750 91 E HN 0.177 nan 8.360 nan 0.000 0.452 92 K N 1.258 121.756 120.400 0.163 0.000 2.097 92 K HA -0.164 4.156 4.320 -0.001 0.000 0.205 92 K C 2.230 178.823 176.600 -0.011 0.000 1.050 92 K CA 1.102 57.408 56.287 0.032 0.000 0.938 92 K CB -0.259 32.154 32.500 -0.146 0.000 0.718 92 K HN 0.078 nan 8.250 nan 0.000 0.442 93 R N 0.586 121.097 120.500 0.018 0.000 2.073 93 R HA -0.064 4.275 4.340 -0.001 0.000 0.234 93 R C 2.487 178.917 176.300 0.217 0.000 1.134 93 R CA 1.499 57.606 56.100 0.012 0.000 0.952 93 R CB -0.278 29.971 30.300 -0.086 0.000 0.850 93 R HN 0.200 nan 8.270 nan 0.000 0.433 94 I N 0.936 121.704 120.570 0.330 0.000 2.099 94 I HA -0.340 3.829 4.170 -0.001 0.000 0.239 94 I C 2.411 178.604 176.117 0.126 0.000 1.066 94 I CA 1.358 62.864 61.300 0.343 0.000 1.324 94 I CB -0.394 37.760 38.000 0.257 0.000 1.037 94 I HN 0.240 nan 8.210 nan 0.000 0.401 95 L N 0.614 121.845 121.223 0.014 0.000 2.081 95 L HA -0.253 4.086 4.340 -0.001 0.000 0.212 95 L C 2.602 179.486 176.870 0.023 0.000 1.080 95 L CA 1.524 56.339 54.840 -0.042 0.000 0.754 95 L CB -0.589 41.476 42.059 0.009 0.000 0.893 95 L HN 0.446 nan 8.230 nan 0.000 0.433 96 Q N -0.567 119.254 119.800 0.036 0.000 2.472 96 Q HA -0.010 4.329 4.340 -0.001 0.000 0.208 96 Q C 1.439 177.471 176.000 0.054 0.000 0.958 96 Q CA 1.310 57.121 55.803 0.013 0.000 0.932 96 Q CB -0.100 28.615 28.738 -0.039 0.000 1.007 96 Q HN 0.339 nan 8.270 nan 0.000 0.508 97 A N 0.199 123.102 122.820 0.137 0.000 2.138 97 A HA 0.376 4.696 4.320 -0.001 0.000 0.203 97 A C 0.713 178.511 177.584 0.357 0.000 1.286 97 A CA 0.253 52.415 52.037 0.208 0.000 0.929 97 A CB 0.176 19.299 19.000 0.206 0.000 0.975 97 A HN 0.315 nan 8.150 nan 0.000 0.480 98 V N -0.359 119.742 119.914 0.311 0.000 3.003 98 V HA 0.427 4.547 4.120 -0.001 0.000 0.305 98 V C -0.219 176.002 176.094 0.211 0.000 1.078 98 V CA -0.652 61.834 62.300 0.310 0.000 1.083 98 V CB 1.141 33.083 31.823 0.198 0.000 1.039 98 V HN 0.427 nan 8.190 nan 0.000 0.481 99 N N 1.599 120.441 118.700 0.237 0.000 2.478 99 N HA 0.534 5.273 4.740 -0.001 0.000 0.291 99 N C -2.114 173.402 175.510 0.010 0.000 1.090 99 N CA -0.270 52.845 53.050 0.107 0.000 0.911 99 N CB 2.239 40.788 38.487 0.104 0.000 1.546 99 N HN 0.786 nan 8.380 nan 0.000 0.500 100 F N 3.987 123.778 119.950 -0.265 0.000 2.725 100 F HA 0.368 4.895 4.527 -0.001 0.000 0.311 100 F C -2.115 173.494 175.800 -0.318 0.000 1.121 100 F CA -1.120 56.637 58.000 -0.405 0.000 0.978 100 F CB 1.536 40.044 39.000 -0.820 0.000 1.274 100 F HN 0.273 nan 8.300 nan 0.000 0.440 101 P HA -0.059 nan 4.420 nan 0.000 0.218 101 P C 0.534 177.454 177.300 -0.633 0.000 1.149 101 P CA 1.487 64.003 63.100 -0.974 0.000 0.817 101 P CB 0.018 30.749 31.700 -1.615 0.000 0.785 102 F N -1.394 118.531 119.950 -0.041 0.000 2.668 102 F HA 0.299 4.825 4.527 -0.001 0.000 0.297 102 F C 0.642 176.561 175.800 0.197 0.000 1.124 102 F CA -0.582 57.484 58.000 0.110 0.000 1.353 102 F CB -0.715 38.382 39.000 0.161 0.000 0.992 102 F HN -0.229 nan 8.300 nan 0.000 0.524 103 L N 0.805 122.208 121.223 0.300 0.000 2.346 103 L HA 0.565 4.905 4.340 -0.001 0.000 0.276 103 L C -0.042 176.960 176.870 0.219 0.000 1.006 103 L CA -1.527 53.507 54.840 0.323 0.000 0.817 103 L CB 1.989 44.231 42.059 0.305 0.000 1.272 103 L HN -0.125 nan 8.230 nan 0.000 0.421 104 V N -0.188 119.887 119.914 0.268 0.000 2.740 104 V HA 0.215 4.335 4.120 -0.001 0.000 0.303 104 V C 0.088 176.271 176.094 0.148 0.000 1.054 104 V CA -0.633 61.789 62.300 0.203 0.000 1.106 104 V CB 0.093 32.059 31.823 0.237 0.000 0.957 104 V HN 0.690 nan 8.190 nan 0.000 0.486 105 K N 4.184 124.654 120.400 0.117 0.000 2.234 105 K HA 0.545 4.865 4.320 -0.001 0.000 0.282 105 K C -0.725 175.926 176.600 0.085 0.000 1.039 105 K CA -0.642 55.694 56.287 0.081 0.000 0.928 105 K CB 1.793 34.332 32.500 0.065 0.000 1.039 105 K HN 0.720 nan 8.250 nan 0.000 0.470 106 L N 3.302 124.552 121.223 0.044 0.000 2.265 106 L HA 0.155 4.494 4.340 -0.001 0.000 0.289 106 L C 0.743 177.577 176.870 -0.059 0.000 1.033 106 L CA 0.365 55.222 54.840 0.029 0.000 0.814 106 L CB 0.783 42.860 42.059 0.030 0.000 1.203 106 L HN 0.572 nan 8.230 nan 0.000 0.423 107 E N 4.336 124.465 120.200 -0.119 0.000 2.162 107 E HA 0.185 4.535 4.350 -0.001 0.000 0.193 107 E C -0.594 175.548 176.600 -0.764 0.000 0.953 107 E CA 0.875 57.018 56.400 -0.428 0.000 0.849 107 E CB 0.364 29.786 29.700 -0.463 0.000 0.810 107 E HN 0.498 nan 8.360 nan 0.000 0.470 108 F N -0.179 119.754 119.950 -0.029 0.000 2.619 108 F HA 0.326 4.853 4.527 -0.001 0.000 0.308 108 F C -0.121 175.743 175.800 0.107 0.000 1.097 108 F CA -0.993 57.054 58.000 0.078 0.000 0.953 108 F CB 2.011 41.116 39.000 0.174 0.000 1.287 108 F HN -0.260 nan 8.300 nan 0.000 0.446 109 S N 1.651 117.572 115.700 0.370 0.000 2.588 109 S HA 0.959 5.429 4.470 -0.001 0.000 0.275 109 S C -1.336 173.545 174.600 0.468 0.000 1.130 109 S CA -0.642 57.712 58.200 0.257 0.000 0.855 109 S CB 2.521 65.752 63.200 0.053 0.000 1.116 109 S HN 0.936 nan 8.310 nan 0.000 0.472 110 F N -1.606 118.613 119.950 0.449 0.000 2.978 110 F HA 0.804 5.331 4.527 -0.001 0.000 0.324 110 F C -1.712 174.381 175.800 0.489 0.000 1.157 110 F CA -1.154 57.087 58.000 0.402 0.000 0.879 110 F CB 0.737 39.878 39.000 0.235 0.000 1.364 110 F HN 0.904 nan 8.300 nan 0.000 0.465 111 K N -0.198 120.534 120.400 0.553 0.000 2.508 111 K HA 0.759 5.079 4.320 -0.001 0.000 0.260 111 K C -2.163 174.655 176.600 0.363 0.000 0.949 111 K CA -0.737 55.744 56.287 0.324 0.000 0.834 111 K CB 3.085 35.667 32.500 0.137 0.000 1.365 111 K HN 0.789 nan 8.250 nan 0.000 0.437 112 D N -0.352 120.222 120.400 0.289 0.000 2.989 112 D HA 0.143 4.783 4.640 -0.001 0.000 0.284 112 D C 0.171 176.535 176.300 0.107 0.000 1.212 112 D CA -0.638 53.491 54.000 0.214 0.000 1.055 112 D CB 0.077 41.035 40.800 0.264 0.000 1.351 112 D HN 0.616 nan 8.370 nan 0.000 0.611 113 N N -0.802 117.949 118.700 0.084 0.000 2.069 113 N HA -0.120 4.620 4.740 -0.001 0.000 0.191 113 N C 1.411 176.926 175.510 0.009 0.000 1.031 113 N CA 1.445 54.521 53.050 0.044 0.000 0.852 113 N CB -0.011 38.501 38.487 0.041 0.000 1.018 113 N HN 0.230 nan 8.380 nan 0.000 0.423 114 S N -0.070 115.634 115.700 0.007 0.000 2.427 114 S HA 0.126 4.596 4.470 -0.001 0.000 0.224 114 S C 0.266 174.771 174.600 -0.158 0.000 1.047 114 S CA 0.340 58.510 58.200 -0.050 0.000 0.953 114 S CB 0.212 63.400 63.200 -0.021 0.000 0.824 114 S HN 0.282 nan 8.310 nan 0.000 0.502 115 N N 0.543 119.129 118.700 -0.190 0.000 2.312 115 N HA 0.492 5.232 4.740 -0.001 0.000 0.296 115 N C -1.240 173.907 175.510 -0.604 0.000 1.193 115 N CA -0.469 52.298 53.050 -0.473 0.000 0.773 115 N CB 1.263 39.327 38.487 -0.705 0.000 1.435 115 N HN 0.073 nan 8.380 nan 0.000 0.484 116 L N 1.026 121.762 121.223 -0.813 0.000 2.357 116 L HA 0.486 4.825 4.340 -0.001 0.000 0.273 116 L C -0.879 175.470 176.870 -0.869 0.000 1.080 116 L CA -0.644 53.652 54.840 -0.906 0.000 0.803 116 L CB 0.333 41.638 42.059 -1.256 0.000 1.174 116 L HN 0.398 nan 8.230 nan 0.000 0.443 117 Y N 1.897 121.923 120.300 -0.456 0.000 2.391 117 Y HA 0.564 5.114 4.550 -0.001 0.000 0.341 117 Y C -0.134 175.625 175.900 -0.235 0.000 0.965 117 Y CA -0.720 57.088 58.100 -0.487 0.000 1.067 117 Y CB 2.009 39.806 38.460 -1.104 0.000 1.199 117 Y HN 0.378 nan 8.280 nan 0.000 0.450 118 M N 4.331 123.944 119.600 0.020 0.000 2.053 118 M HA 0.388 4.867 4.480 -0.001 0.000 0.297 118 M C -1.439 174.901 176.300 0.067 0.000 0.921 118 M CA -0.770 54.588 55.300 0.097 0.000 0.918 118 M CB 1.672 34.368 32.600 0.160 0.000 1.499 118 M HN 0.325 nan 8.290 nan 0.000 0.422 119 V N 5.181 125.135 119.914 0.067 0.000 2.368 119 V HA 0.427 4.547 4.120 -0.001 0.000 0.266 119 V C 0.276 176.441 176.094 0.119 0.000 1.045 119 V CA -0.215 62.129 62.300 0.073 0.000 0.899 119 V CB 0.823 32.676 31.823 0.049 0.000 1.006 119 V HN 0.790 nan 8.190 nan 0.000 0.470 120 M N 2.370 122.082 119.600 0.186 0.000 2.705 120 M HA 0.490 4.970 4.480 -0.001 0.000 0.311 120 M C 0.113 176.624 176.300 0.352 0.000 1.214 120 M CA -0.771 54.660 55.300 0.219 0.000 0.920 120 M CB 1.458 34.181 32.600 0.204 0.000 1.687 120 M HN 0.669 nan 8.290 nan 0.000 0.481 121 E N 1.370 121.755 120.200 0.309 0.000 2.558 121 E HA -0.119 4.231 4.350 -0.001 0.000 0.255 121 E C -1.390 175.394 176.600 0.307 0.000 0.968 121 E CA 0.181 56.772 56.400 0.319 0.000 0.939 121 E CB 0.390 30.203 29.700 0.188 0.000 0.921 121 E HN 0.429 nan 8.360 nan 0.000 0.477 122 Y N 4.979 125.389 120.300 0.185 0.000 2.496 122 Y HA 0.269 4.819 4.550 -0.001 0.000 0.334 122 Y C -0.966 174.991 175.900 0.094 0.000 1.080 122 Y CA -0.494 57.686 58.100 0.134 0.000 1.355 122 Y CB 0.582 39.112 38.460 0.117 0.000 1.193 122 Y HN 0.221 nan 8.280 nan 0.000 0.523 123 V N 10.445 130.167 119.914 -0.320 0.000 2.380 123 V HA 0.188 4.308 4.120 -0.001 0.000 0.272 123 V C -1.609 174.277 176.094 -0.346 0.000 1.011 123 V CA -1.271 60.850 62.300 -0.298 0.000 0.826 123 V CB 1.102 32.895 31.823 -0.050 0.000 1.040 123 V HN 0.700 nan 8.190 nan 0.000 0.441 124 P HA -0.173 nan 4.420 nan 0.000 0.217 124 P C 1.361 178.616 177.300 -0.074 0.000 1.158 124 P CA 1.787 64.693 63.100 -0.322 0.000 0.887 124 P CB 0.164 31.705 31.700 -0.265 0.000 0.792 125 G N -1.035 107.741 108.800 -0.041 0.000 2.393 125 G HA2 0.337 4.296 3.960 -0.001 0.000 0.268 125 G HA3 0.337 4.296 3.960 -0.001 0.000 0.268 125 G C 0.284 175.235 174.900 0.086 0.000 1.472 125 G CA 0.101 45.219 45.100 0.030 0.000 1.059 125 G HN 0.379 nan 8.290 nan 0.000 0.555 126 G N -0.897 107.988 108.800 0.141 0.000 2.371 126 G HA2 0.493 4.453 3.960 -0.001 0.000 0.326 126 G HA3 0.493 4.453 3.960 -0.001 0.000 0.326 126 G C -0.338 174.664 174.900 0.170 0.000 1.127 126 G CA -0.385 44.823 45.100 0.180 0.000 0.885 126 G HN 0.341 nan 8.290 nan 0.000 0.477 127 E N 2.463 122.758 120.200 0.158 0.000 2.417 127 E HA -0.069 4.281 4.350 -0.001 0.000 0.261 127 E C 1.257 177.971 176.600 0.191 0.000 1.000 127 E CA -0.189 56.306 56.400 0.159 0.000 0.919 127 E CB 1.318 31.117 29.700 0.164 0.000 0.955 127 E HN 0.562 nan 8.360 nan 0.000 0.455 128 M N 3.450 123.134 119.600 0.140 0.000 2.213 128 M HA -0.185 4.294 4.480 -0.001 0.000 0.263 128 M C 1.616 178.024 176.300 0.179 0.000 1.062 128 M CA 1.346 56.715 55.300 0.114 0.000 1.105 128 M CB -0.085 32.496 32.600 -0.031 0.000 1.385 128 M HN 0.561 nan 8.290 nan 0.000 0.417 129 F N 0.098 120.090 119.950 0.069 0.000 2.102 129 F HA -0.230 4.296 4.527 -0.001 0.000 0.298 129 F C 2.418 178.266 175.800 0.079 0.000 1.105 129 F CA 2.004 60.040 58.000 0.061 0.000 1.239 129 F CB -0.420 38.606 39.000 0.042 0.000 0.991 129 F HN 0.077 nan 8.300 nan 0.000 0.474 130 S N -0.936 114.940 115.700 0.294 0.000 2.353 130 S HA -0.299 4.171 4.470 -0.001 0.000 0.222 130 S C 1.909 176.559 174.600 0.083 0.000 1.035 130 S CA 1.584 59.895 58.200 0.184 0.000 1.025 130 S CB -0.683 62.626 63.200 0.183 0.000 0.902 130 S HN 0.698 nan 8.310 nan 0.000 0.440 131 H N 0.238 119.328 119.070 0.033 0.000 2.265 131 H HA -0.142 4.414 4.556 -0.001 0.000 0.295 131 H C 2.223 177.550 175.328 -0.001 0.000 1.084 131 H CA 1.871 57.927 56.048 0.014 0.000 1.261 131 H CB -0.327 29.461 29.762 0.043 0.000 1.360 131 H HN 0.266 nan 8.280 nan 0.000 0.487 132 L N 0.958 122.289 121.223 0.181 0.000 2.013 132 L HA -0.205 4.134 4.340 -0.001 0.000 0.212 132 L C 2.299 179.030 176.870 -0.232 0.000 1.073 132 L CA 1.662 56.388 54.840 -0.191 0.000 0.753 132 L CB -0.551 41.259 42.059 -0.414 0.000 0.890 132 L HN 0.228 nan 8.230 nan 0.000 0.432 133 R N -0.027 120.289 120.500 -0.306 0.000 2.081 133 R HA -0.119 4.221 4.340 -0.001 0.000 0.235 133 R C 2.297 178.523 176.300 -0.123 0.000 1.131 133 R CA 1.843 57.782 56.100 -0.268 0.000 0.960 133 R CB -0.611 29.489 30.300 -0.334 0.000 0.856 133 R HN 0.532 nan 8.270 nan 0.000 0.436 134 R N 0.014 120.467 120.500 -0.079 0.000 2.066 134 R HA -0.039 4.301 4.340 -0.001 0.000 0.232 134 R C 2.309 178.583 176.300 -0.043 0.000 1.131 134 R CA 1.098 57.164 56.100 -0.056 0.000 0.955 134 R CB -0.444 29.811 30.300 -0.074 0.000 0.851 134 R HN 0.083 nan 8.270 nan 0.000 0.432 135 I N -0.053 120.510 120.570 -0.012 0.000 2.676 135 I HA -0.087 4.083 4.170 -0.001 0.000 0.259 135 I C 1.797 177.919 176.117 0.008 0.000 1.194 135 I CA 1.509 62.833 61.300 0.041 0.000 1.473 135 I CB -0.146 37.986 38.000 0.221 0.000 1.096 135 I HN 0.526 nan 8.210 nan 0.000 0.443 136 G N 0.954 109.723 108.800 -0.053 0.000 4.526 136 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.217 136 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.217 136 G C 0.662 175.486 174.900 -0.126 0.000 1.428 136 G CA 0.316 45.374 45.100 -0.070 0.000 0.928 136 G HN 0.542 nan 8.290 nan 0.000 0.639 137 R N -0.862 119.582 120.500 -0.094 0.000 2.710 137 R HA 0.691 5.031 4.340 -0.001 0.000 0.270 137 R C -1.244 175.058 176.300 0.004 0.000 1.021 137 R CA -1.012 54.987 56.100 -0.168 0.000 0.889 137 R CB 0.681 30.969 30.300 -0.019 0.000 1.243 137 R HN 0.281 nan 8.270 nan 0.000 0.464 138 F N 0.982 120.977 119.950 0.074 0.000 2.377 138 F HA 0.379 4.906 4.527 -0.000 0.000 0.328 138 F C 1.083 176.896 175.800 0.022 0.000 1.094 138 F CA -0.993 57.056 58.000 0.082 0.000 1.093 138 F CB 1.518 40.598 39.000 0.134 0.000 1.214 138 F HN 0.717 nan 8.300 nan 0.000 0.518 139 S N 0.536 116.332 115.700 0.160 0.000 2.589 139 S HA 0.085 4.554 4.470 -0.001 0.000 0.265 139 S C 0.934 175.529 174.600 -0.009 0.000 1.342 139 S CA -0.547 57.631 58.200 -0.037 0.000 1.005 139 S CB 0.612 63.637 63.200 -0.291 0.000 0.909 139 S HN 0.673 nan 8.310 nan 0.000 0.555 140 E N 1.247 121.420 120.200 -0.045 0.000 2.051 140 E HA -0.109 4.241 4.350 -0.001 0.000 0.192 140 E C -0.756 175.796 176.600 -0.081 0.000 0.991 140 E CA 1.377 57.802 56.400 0.042 0.000 0.799 140 E CB -1.474 28.270 29.700 0.074 0.000 0.748 140 E HN 0.592 nan 8.360 nan 0.000 0.449 141 P HA -0.124 nan 4.420 nan 0.000 0.220 141 P C 0.778 177.997 177.300 -0.135 0.000 1.148 141 P CA 1.308 64.257 63.100 -0.252 0.000 0.803 141 P CB -0.057 31.488 31.700 -0.258 0.000 0.782 142 H N -0.987 117.967 119.070 -0.193 0.000 2.372 142 H HA 0.097 4.652 4.556 -0.001 0.000 0.301 142 H C 2.032 177.202 175.328 -0.263 0.000 1.065 142 H CA 0.631 56.480 56.048 -0.331 0.000 1.364 142 H CB -0.188 29.353 29.762 -0.369 0.000 1.406 142 H HN 0.052 nan 8.280 nan 0.000 0.521 143 A N 1.602 124.526 122.820 0.172 0.000 1.933 143 A HA -0.204 4.115 4.320 -0.001 0.000 0.218 143 A C 2.260 180.030 177.584 0.311 0.000 1.175 143 A CA 1.581 53.833 52.037 0.358 0.000 0.628 143 A CB -0.539 18.701 19.000 0.401 0.000 0.814 143 A HN 0.367 nan 8.150 nan 0.000 0.444 144 R N -1.483 119.078 120.500 0.102 0.000 2.120 144 R HA -0.145 4.195 4.340 -0.001 0.000 0.234 144 R C 1.916 178.214 176.300 -0.003 0.000 1.123 144 R CA 1.785 57.785 56.100 -0.167 0.000 0.975 144 R CB -0.467 29.217 30.300 -1.026 0.000 0.866 144 R HN 0.509 nan 8.270 nan 0.000 0.446 145 F N 0.599 120.395 119.950 -0.257 0.000 2.113 145 F HA -0.151 4.376 4.527 -0.001 0.000 0.297 145 F C 1.328 176.966 175.800 -0.270 0.000 1.103 145 F CA 1.208 58.999 58.000 -0.348 0.000 1.248 145 F CB -0.337 38.349 39.000 -0.522 0.000 0.999 145 F HN -0.069 nan 8.300 nan 0.000 0.475 146 Y N 0.742 120.958 120.300 -0.141 0.000 2.200 146 Y HA -0.052 4.497 4.550 -0.001 0.000 0.290 146 Y C 2.701 178.509 175.900 -0.153 0.000 1.137 146 Y CA 0.843 58.798 58.100 -0.241 0.000 1.163 146 Y CB -1.590 36.848 38.460 -0.037 0.000 0.988 146 Y HN 0.183 nan 8.280 nan 0.000 0.518 147 A N 0.068 123.026 122.820 0.231 0.000 1.933 147 A HA -0.110 4.209 4.320 -0.001 0.000 0.218 147 A C 2.494 180.234 177.584 0.260 0.000 1.175 147 A CA 1.834 54.060 52.037 0.316 0.000 0.628 147 A CB -1.184 18.163 19.000 0.579 0.000 0.814 147 A HN 0.388 nan 8.150 nan 0.000 0.444 148 A N -0.685 122.239 122.820 0.172 0.000 1.933 148 A HA -0.224 4.096 4.320 -0.001 0.000 0.218 148 A C 2.096 179.724 177.584 0.074 0.000 1.175 148 A CA 1.716 53.803 52.037 0.083 0.000 0.628 148 A CB -0.580 18.231 19.000 -0.315 0.000 0.814 148 A HN 0.647 nan 8.150 nan 0.000 0.444 149 Q N -0.563 119.103 119.800 -0.224 0.000 2.096 149 Q HA -0.164 4.176 4.340 -0.001 0.000 0.204 149 Q C 1.973 177.869 176.000 -0.173 0.000 0.982 149 Q CA 1.533 57.059 55.803 -0.462 0.000 0.850 149 Q CB -0.306 27.854 28.738 -0.962 0.000 0.901 149 Q HN 0.638 nan 8.270 nan 0.000 0.422 150 I N -0.044 120.431 120.570 -0.158 0.000 2.252 150 I HA -0.203 3.967 4.170 -0.001 0.000 0.245 150 I C 2.295 178.280 176.117 -0.221 0.000 1.102 150 I CA 1.008 62.130 61.300 -0.298 0.000 1.385 150 I CB -1.259 36.535 38.000 -0.343 0.000 1.064 150 I HN 0.072 nan 8.210 nan 0.000 0.414 151 V N 1.246 121.215 119.914 0.091 0.000 2.282 151 V HA -0.275 3.844 4.120 -0.001 0.000 0.249 151 V C 2.628 178.883 176.094 0.269 0.000 1.057 151 V CA 1.744 64.223 62.300 0.298 0.000 1.032 151 V CB -0.558 31.372 31.823 0.178 0.000 0.645 151 V HN 0.337 nan 8.190 nan 0.000 0.447 152 L N -0.683 120.708 121.223 0.280 0.000 2.109 152 L HA -0.114 4.226 4.340 -0.001 0.000 0.207 152 L C 2.591 179.651 176.870 0.317 0.000 1.086 152 L CA 1.647 56.707 54.840 0.367 0.000 0.760 152 L CB -0.858 41.569 42.059 0.613 0.000 0.910 152 L HN 0.353 nan 8.230 nan 0.000 0.437 153 T N -0.275 114.460 114.554 0.302 0.000 2.788 153 T HA -0.127 4.223 4.350 -0.001 0.000 0.268 153 T C 1.575 176.306 174.700 0.052 0.000 1.044 153 T CA 1.176 63.341 62.100 0.109 0.000 1.139 153 T CB -0.194 68.763 68.868 0.148 0.000 0.867 153 T HN 0.082 nan 8.240 nan 0.000 0.454 154 F N 1.323 121.171 119.950 -0.170 0.000 2.456 154 F HA 0.199 4.726 4.527 -0.001 0.000 0.298 154 F C 2.313 177.867 175.800 -0.408 0.000 1.104 154 F CA -0.298 57.376 58.000 -0.543 0.000 1.435 154 F CB -0.675 37.745 39.000 -0.967 0.000 1.078 154 F HN 0.291 nan 8.300 nan 0.000 0.546 155 E N -0.657 119.625 120.200 0.137 0.000 2.072 155 E HA -0.243 4.107 4.350 -0.001 0.000 0.190 155 E C 2.218 178.837 176.600 0.032 0.000 0.982 155 E CA 0.898 57.389 56.400 0.150 0.000 0.803 155 E CB -0.357 29.433 29.700 0.149 0.000 0.755 155 E HN 0.356 nan 8.360 nan 0.000 0.453 156 Y N 1.327 121.504 120.300 -0.205 0.000 2.070 156 Y HA -0.228 4.322 4.550 -0.001 0.000 0.279 156 Y C 1.965 177.694 175.900 -0.285 0.000 1.134 156 Y CA 1.934 59.822 58.100 -0.353 0.000 1.113 156 Y CB -0.482 37.370 38.460 -1.015 0.000 0.981 156 Y HN 0.017 nan 8.280 nan 0.000 0.487 157 L N -0.540 120.520 121.223 -0.271 0.000 2.043 157 L HA -0.326 4.013 4.340 -0.001 0.000 0.212 157 L C 2.491 179.248 176.870 -0.188 0.000 1.075 157 L CA 1.721 56.400 54.840 -0.268 0.000 0.752 157 L CB -0.827 41.218 42.059 -0.022 0.000 0.891 157 L HN 0.367 nan 8.230 nan 0.000 0.432 158 H N -0.773 118.177 119.070 -0.200 0.000 2.423 158 H HA -0.081 4.474 4.556 -0.001 0.000 0.297 158 H C 2.580 177.803 175.328 -0.175 0.000 1.075 158 H CA 1.268 57.218 56.048 -0.163 0.000 1.342 158 H CB -0.375 29.355 29.762 -0.054 0.000 1.395 158 H HN 0.391 nan 8.280 nan 0.000 0.530 159 S N -0.078 115.573 115.700 -0.081 0.000 2.474 159 S HA -0.058 4.412 4.470 -0.001 0.000 0.235 159 S C 1.525 175.973 174.600 -0.254 0.000 0.997 159 S CA 0.558 58.674 58.200 -0.139 0.000 0.949 159 S CB -0.162 62.955 63.200 -0.138 0.000 0.766 159 S HN 0.088 nan 8.310 nan 0.000 0.517 160 L N 1.877 122.851 121.223 -0.415 0.000 2.653 160 L HA 0.332 4.672 4.340 -0.001 0.000 0.231 160 L C 0.177 176.808 176.870 -0.400 0.000 1.153 160 L CA 0.252 54.751 54.840 -0.568 0.000 0.933 160 L CB -0.996 40.394 42.059 -1.115 0.000 1.175 160 L HN 0.206 nan 8.230 nan 0.000 0.473 161 D N -0.876 119.379 120.400 -0.242 0.000 2.983 161 D HA -0.219 4.421 4.640 -0.001 0.000 0.225 161 D C 0.250 176.452 176.300 -0.164 0.000 1.174 161 D CA 0.450 54.348 54.000 -0.170 0.000 0.831 161 D CB -0.627 40.097 40.800 -0.125 0.000 1.104 161 D HN 0.074 nan 8.370 nan 0.000 0.421 162 L N 1.343 122.460 121.223 -0.177 0.000 2.260 162 L HA 0.365 4.705 4.340 -0.001 0.000 0.289 162 L C 0.530 177.403 176.870 0.005 0.000 1.057 162 L CA -0.338 54.444 54.840 -0.097 0.000 0.811 162 L CB 0.856 42.828 42.059 -0.144 0.000 1.184 162 L HN -0.004 nan 8.230 nan 0.000 0.429 163 I N 4.949 125.519 120.570 0.001 0.000 2.352 163 I HA -0.017 4.153 4.170 -0.001 0.000 0.290 163 I C 0.681 176.854 176.117 0.092 0.000 1.036 163 I CA -0.274 61.027 61.300 0.001 0.000 1.336 163 I CB 0.641 38.634 38.000 -0.012 0.000 1.407 163 I HN 0.599 nan 8.210 nan 0.000 0.497 164 Y N 7.054 127.318 120.300 -0.059 0.000 2.184 164 Y HA -0.097 4.452 4.550 -0.001 0.000 0.290 164 Y C 1.665 177.596 175.900 0.052 0.000 1.129 164 Y CA 1.187 59.298 58.100 0.018 0.000 1.144 164 Y CB 0.095 38.549 38.460 -0.011 0.000 0.995 164 Y HN 0.539 nan 8.280 nan 0.000 0.513 165 R N -0.386 120.058 120.500 -0.094 0.000 3.994 165 R HA -0.250 4.090 4.340 -0.001 0.000 0.403 165 R C -0.245 175.935 176.300 -0.200 0.000 1.126 165 R CA 1.207 57.225 56.100 -0.136 0.000 1.143 165 R CB -1.939 28.317 30.300 -0.074 0.000 1.695 165 R HN 0.421 nan 8.270 nan 0.000 0.555 166 D N -0.240 119.996 120.400 -0.273 0.000 2.615 166 D HA 0.135 4.774 4.640 -0.001 0.000 0.274 166 D C -0.462 175.914 176.300 0.126 0.000 1.512 166 D CA -0.372 53.531 54.000 -0.162 0.000 0.803 166 D CB 0.389 41.049 40.800 -0.235 0.000 1.182 166 D HN 0.044 nan 8.370 nan 0.000 0.473 167 L N 2.305 123.759 121.223 0.385 0.000 2.514 167 L HA 0.216 4.555 4.340 -0.001 0.000 0.280 167 L C -0.064 176.761 176.870 -0.075 0.000 1.223 167 L CA 1.144 56.207 54.840 0.372 0.000 0.864 167 L CB -0.056 42.307 42.059 0.507 0.000 1.118 167 L HN 0.242 nan 8.230 nan 0.000 0.494 168 K N 2.112 122.422 120.400 -0.151 0.000 2.927 168 K HA 0.221 4.540 4.320 -0.001 0.000 0.305 168 K C -2.832 173.705 176.600 -0.104 0.000 1.129 168 K CA -0.938 55.066 56.287 -0.472 0.000 0.898 168 K CB 0.012 32.059 32.500 -0.756 0.000 1.401 168 K HN 0.095 nan 8.250 nan 0.000 0.372 169 P HA -0.123 nan 4.420 nan 0.000 0.222 169 P C 0.367 177.760 177.300 0.156 0.000 1.147 169 P CA 1.160 64.329 63.100 0.115 0.000 0.790 169 P CB 0.138 31.947 31.700 0.181 0.000 0.780 170 E N -0.565 119.714 120.200 0.132 0.000 2.267 170 E HA -0.138 4.211 4.350 -0.001 0.000 0.197 170 E C 1.148 177.764 176.600 0.026 0.000 0.998 170 E CA 0.880 57.299 56.400 0.033 0.000 0.830 170 E CB -0.751 28.883 29.700 -0.111 0.000 0.751 170 E HN 0.232 nan 8.360 nan 0.000 0.491 171 N N -0.422 118.299 118.700 0.034 0.000 2.270 171 N HA 0.134 4.874 4.740 -0.001 0.000 0.198 171 N C -0.772 174.763 175.510 0.041 0.000 1.117 171 N CA 0.181 53.258 53.050 0.046 0.000 0.845 171 N CB 0.482 39.024 38.487 0.093 0.000 0.980 171 N HN 0.083 nan 8.380 nan 0.000 0.486 172 L N 1.117 122.362 121.223 0.037 0.000 2.333 172 L HA 0.504 4.844 4.340 -0.001 0.000 0.280 172 L C -0.612 176.279 176.870 0.034 0.000 1.004 172 L CA -1.217 53.631 54.840 0.014 0.000 0.820 172 L CB 1.836 43.872 42.059 -0.038 0.000 1.247 172 L HN -0.098 nan 8.230 nan 0.000 0.416 173 L N 3.584 124.836 121.223 0.048 0.000 2.331 173 L HA 0.646 4.986 4.340 -0.001 0.000 0.275 173 L C -0.741 176.163 176.870 0.057 0.000 1.022 173 L CA -0.139 54.741 54.840 0.066 0.000 0.812 173 L CB 1.301 43.411 42.059 0.085 0.000 1.257 173 L HN 0.312 nan 8.230 nan 0.000 0.435 174 I N 3.574 124.191 120.570 0.079 0.000 2.312 174 I HA 0.282 4.452 4.170 -0.001 0.000 0.290 174 I C -0.211 175.976 176.117 0.117 0.000 1.008 174 I CA -0.348 61.017 61.300 0.108 0.000 1.226 174 I CB 0.451 38.553 38.000 0.169 0.000 1.371 174 I HN 0.829 nan 8.210 nan 0.000 0.468 175 D N 4.903 125.378 120.400 0.125 0.000 2.447 175 D HA 0.063 4.703 4.640 -0.001 0.000 0.265 175 D C 0.744 177.077 176.300 0.054 0.000 1.250 175 D CA -0.339 53.712 54.000 0.084 0.000 1.046 175 D CB 0.730 41.588 40.800 0.097 0.000 1.095 175 D HN 0.457 nan 8.370 nan 0.000 0.555 176 Q N -1.280 118.523 119.800 0.006 0.000 2.170 176 Q HA -0.184 4.156 4.340 -0.001 0.000 0.203 176 Q C 1.790 177.790 176.000 -0.000 0.000 0.976 176 Q CA 1.322 57.112 55.803 -0.023 0.000 0.858 176 Q CB -0.047 28.660 28.738 -0.052 0.000 0.907 176 Q HN 0.537 nan 8.270 nan 0.000 0.433 177 Q N -1.294 118.545 119.800 0.064 0.000 2.515 177 Q HA 0.013 4.353 4.340 -0.001 0.000 0.212 177 Q C 0.818 176.952 176.000 0.223 0.000 0.970 177 Q CA 0.549 56.434 55.803 0.135 0.000 0.941 177 Q CB 0.462 29.302 28.738 0.170 0.000 0.998 177 Q HN 0.543 nan 8.270 nan 0.000 0.518 178 G N -0.050 108.842 108.800 0.152 0.000 2.141 178 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.242 178 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.242 178 G C -0.395 174.630 174.900 0.208 0.000 0.982 178 G CA -0.269 44.897 45.100 0.109 0.000 0.662 178 G HN 0.284 nan 8.290 nan 0.000 0.527 179 Y N -0.112 120.297 120.300 0.182 0.000 2.403 179 Y HA 0.658 5.207 4.550 -0.001 0.000 0.323 179 Y C 1.095 177.062 175.900 0.111 0.000 1.226 179 Y CA -1.348 56.855 58.100 0.172 0.000 1.235 179 Y CB 0.714 39.279 38.460 0.175 0.000 1.248 179 Y HN 0.027 nan 8.280 nan 0.000 0.489 180 I N 2.232 122.885 120.570 0.138 0.000 2.588 180 I HA 0.041 4.211 4.170 -0.001 0.000 0.283 180 I C -0.219 176.013 176.117 0.192 0.000 1.119 180 I CA -0.119 61.214 61.300 0.055 0.000 1.419 180 I CB 0.211 38.134 38.000 -0.127 0.000 1.394 180 I HN 0.562 nan 8.210 nan 0.000 0.562 181 Q N 4.237 124.126 119.800 0.149 0.000 2.321 181 Q HA 0.442 4.782 4.340 -0.001 0.000 0.270 181 Q C -1.102 174.982 176.000 0.140 0.000 1.032 181 Q CA -0.694 55.220 55.803 0.186 0.000 0.784 181 Q CB 2.905 31.750 28.738 0.177 0.000 1.264 181 Q HN 0.378 nan 8.270 nan 0.000 0.448 182 V N 3.332 123.346 119.914 0.165 0.000 2.455 182 V HA 0.230 4.350 4.120 -0.001 0.000 0.273 182 V C 0.408 176.614 176.094 0.186 0.000 1.045 182 V CA -0.000 62.350 62.300 0.084 0.000 0.976 182 V CB 0.755 32.555 31.823 -0.038 0.000 0.993 182 V HN 0.873 nan 8.190 nan 0.000 0.475 183 T N 1.450 116.071 114.554 0.113 0.000 2.922 183 T HA 0.542 4.892 4.350 -0.001 0.000 0.281 183 T C -0.395 174.308 174.700 0.005 0.000 1.005 183 T CA -0.708 61.499 62.100 0.179 0.000 0.982 183 T CB 1.351 70.302 68.868 0.138 0.000 1.158 183 T HN 0.651 nan 8.240 nan 0.000 0.566 184 D N -0.229 120.239 120.400 0.112 0.000 4.847 184 D HA -0.158 4.482 4.640 -0.001 0.000 0.237 184 D C -1.273 174.913 176.300 -0.189 0.000 1.164 184 D CA 0.255 54.268 54.000 0.022 0.000 1.196 184 D CB -0.755 40.030 40.800 -0.025 0.000 0.717 184 D HN 0.625 nan 8.370 nan 0.000 0.348 185 F N 1.009 121.067 119.950 0.179 0.000 2.835 185 F HA 0.341 4.868 4.527 -0.000 0.000 0.342 185 F C 1.881 177.742 175.800 0.102 0.000 1.202 185 F CA 0.054 58.174 58.000 0.201 0.000 1.240 185 F CB 1.007 40.173 39.000 0.278 0.000 1.005 185 F HN 0.364 nan 8.300 nan 0.000 0.507 186 G N -0.149 108.673 108.800 0.036 0.000 2.408 186 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.217 186 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.217 186 G C 1.353 176.275 174.900 0.037 0.000 1.150 186 G CA 0.903 45.975 45.100 -0.047 0.000 0.776 186 G HN 0.253 nan 8.290 nan 0.000 0.542 187 F N 1.488 121.473 119.950 0.058 0.000 2.446 187 F HA 0.498 5.025 4.527 -0.001 0.000 0.292 187 F C 2.015 177.870 175.800 0.092 0.000 1.096 187 F CA -0.707 57.333 58.000 0.066 0.000 1.438 187 F CB -0.502 38.431 39.000 -0.111 0.000 1.107 187 F HN 0.124 nan 8.300 nan 0.000 0.546 188 A N 1.713 124.675 122.820 0.237 0.000 2.561 188 A HA 0.245 4.565 4.320 -0.001 0.000 0.234 188 A C 0.451 178.186 177.584 0.251 0.000 1.055 188 A CA 0.202 52.371 52.037 0.219 0.000 0.756 188 A CB -0.245 18.962 19.000 0.344 0.000 0.986 188 A HN 0.364 nan 8.150 nan 0.000 0.505 189 K N 1.715 122.227 120.400 0.187 0.000 2.469 189 K HA 0.543 4.862 4.320 -0.001 0.000 0.254 189 K C -0.636 176.023 176.600 0.099 0.000 0.939 189 K CA -0.806 55.586 56.287 0.175 0.000 0.812 189 K CB 1.475 34.075 32.500 0.168 0.000 1.301 189 K HN 0.663 nan 8.250 nan 0.000 0.433 190 R N 2.949 123.514 120.500 0.108 0.000 2.248 190 R HA 0.313 4.653 4.340 -0.001 0.000 0.337 190 R C -1.300 175.021 176.300 0.034 0.000 1.106 190 R CA -0.333 55.780 56.100 0.022 0.000 0.959 190 R CB 0.342 30.638 30.300 -0.007 0.000 1.075 190 R HN 0.438 nan 8.270 nan 0.000 0.480 191 V N 2.918 122.821 119.914 -0.018 0.000 2.925 191 V HA 0.469 4.589 4.120 -0.001 0.000 0.311 191 V C -0.900 175.159 176.094 -0.057 0.000 1.104 191 V CA -1.255 61.030 62.300 -0.024 0.000 0.954 191 V CB 2.264 34.060 31.823 -0.045 0.000 1.022 191 V HN 0.623 nan 8.190 nan 0.000 0.427 192 K N 2.218 122.592 120.400 -0.042 0.000 2.274 192 K HA 0.813 5.133 4.320 -0.001 0.000 0.262 192 K C 0.426 176.994 176.600 -0.053 0.000 0.961 192 K CA 0.139 56.394 56.287 -0.052 0.000 0.833 192 K CB 1.624 34.105 32.500 -0.031 0.000 1.102 192 K HN 1.463 nan 8.250 nan 0.000 0.436 193 G N 1.939 110.693 108.800 -0.076 0.000 2.568 193 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.222 193 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.222 193 G C -0.865 173.939 174.900 -0.160 0.000 1.321 193 G CA -0.821 44.225 45.100 -0.090 0.000 0.893 193 G HN 0.563 nan 8.290 nan 0.000 0.569 194 R N -0.459 119.906 120.500 -0.224 0.000 2.560 194 R HA 0.672 5.011 4.340 -0.001 0.000 0.270 194 R C 0.188 176.180 176.300 -0.514 0.000 1.074 194 R CA 0.379 56.190 56.100 -0.481 0.000 1.140 194 R CB 1.357 31.223 30.300 -0.724 0.000 1.073 194 R HN 0.702 nan 8.270 nan 0.000 0.527 195 T N 0.158 114.239 114.554 -0.788 0.000 2.841 195 T HA 0.499 4.849 4.350 -0.001 0.000 0.296 195 T C -1.341 172.841 174.700 -0.863 0.000 1.166 195 T CA -0.625 61.157 62.100 -0.529 0.000 1.007 195 T CB 0.864 69.501 68.868 -0.385 0.000 1.253 195 T HN 0.445 nan 8.240 nan 0.000 0.511 199 C N 1.669 120.877 119.300 -0.153 0.000 3.311 199 C HA 1.035 5.494 4.460 -0.001 0.000 0.325 199 C C 0.390 175.094 174.990 -0.477 0.000 1.352 199 C CA 0.273 59.068 59.018 -0.371 0.000 1.308 199 C CB 1.226 28.603 27.740 -0.604 0.000 1.619 199 C HN 2.440 nan 8.230 nan 0.000 0.469 200 G N 0.742 109.190 108.800 -0.587 0.000 2.409 200 G HA2 0.358 4.318 3.960 -0.001 0.000 0.421 200 G HA3 0.358 4.318 3.960 -0.001 0.000 0.421 200 G C -0.743 174.103 174.900 -0.090 0.000 1.259 200 G CA -0.179 44.709 45.100 -0.354 0.000 1.011 200 G HN 1.423 nan 8.290 nan 0.000 0.497 201 T N 2.813 117.384 114.554 0.029 0.000 2.799 201 T HA 0.541 4.891 4.350 -0.001 0.000 0.286 201 T C -1.105 173.722 174.700 0.212 0.000 0.973 201 T CA -0.468 61.709 62.100 0.128 0.000 1.035 201 T CB 1.859 70.815 68.868 0.147 0.000 0.932 201 T HN 0.304 nan 8.240 nan 0.000 0.469 202 P HA -0.153 nan 4.420 nan 0.000 0.217 202 P C 1.153 178.641 177.300 0.313 0.000 1.158 202 P CA 1.174 64.468 63.100 0.324 0.000 0.887 202 P CB 0.227 32.069 31.700 0.235 0.000 0.792 203 E N -2.668 117.719 120.200 0.312 0.000 2.333 203 E HA -0.156 4.194 4.350 -0.001 0.000 0.198 203 E C 1.141 177.864 176.600 0.204 0.000 1.007 203 E CA 0.940 57.507 56.400 0.279 0.000 0.845 203 E CB -0.584 29.276 29.700 0.267 0.000 0.766 203 E HN 0.459 nan 8.360 nan 0.000 0.507 204 Y N -0.568 119.885 120.300 0.256 0.000 2.458 204 Y HA 0.241 4.790 4.550 -0.001 0.000 0.256 204 Y C 0.147 176.205 175.900 0.263 0.000 1.159 204 Y CA -0.288 57.981 58.100 0.281 0.000 1.261 204 Y CB 0.467 39.054 38.460 0.212 0.000 1.119 204 Y HN -0.113 nan 8.280 nan 0.000 0.524 205 L N 0.685 122.045 121.223 0.228 0.000 2.349 205 L HA 0.416 4.756 4.340 -0.001 0.000 0.275 205 L C 0.667 177.366 176.870 -0.286 0.000 1.115 205 L CA -0.780 54.037 54.840 -0.039 0.000 0.820 205 L CB 0.624 42.604 42.059 -0.131 0.000 1.135 205 L HN 0.041 nan 8.230 nan 0.000 0.445 206 A N 5.350 127.809 122.820 -0.601 0.000 2.386 206 A HA 0.330 4.650 4.320 -0.001 0.000 0.248 206 A C -1.383 175.632 177.584 -0.949 0.000 1.082 206 A CA -1.148 50.099 52.037 -1.317 0.000 0.789 206 A CB -0.081 18.388 19.000 -0.884 0.000 1.025 206 A HN 0.639 nan 8.150 nan 0.000 0.490 207 P HA -0.210 nan 4.420 nan 0.000 0.217 207 P C 0.681 177.728 177.300 -0.420 0.000 1.148 207 P CA 1.797 64.526 63.100 -0.619 0.000 0.834 207 P CB 0.114 31.486 31.700 -0.547 0.000 0.783 208 E N -0.305 119.659 120.200 -0.393 0.000 2.072 208 E HA -0.111 4.239 4.350 -0.001 0.000 0.191 208 E C 2.197 178.677 176.600 -0.201 0.000 0.985 208 E CA 0.817 57.077 56.400 -0.233 0.000 0.801 208 E CB -1.063 28.544 29.700 -0.156 0.000 0.750 208 E HN 0.250 nan 8.360 nan 0.000 0.452 209 I N 0.853 121.235 120.570 -0.314 0.000 2.118 209 I HA -0.316 3.854 4.170 -0.001 0.000 0.241 209 I C 2.305 178.276 176.117 -0.243 0.000 1.070 209 I CA 1.321 62.445 61.300 -0.292 0.000 1.327 209 I CB -0.411 37.259 38.000 -0.549 0.000 1.034 209 I HN 0.090 nan 8.210 nan 0.000 0.405 210 I N 0.492 120.856 120.570 -0.343 0.000 2.194 210 I HA -0.301 3.868 4.170 -0.001 0.000 0.246 210 I C 1.979 177.951 176.117 -0.242 0.000 1.093 210 I CA 1.606 62.675 61.300 -0.383 0.000 1.355 210 I CB -0.213 37.528 38.000 -0.432 0.000 1.046 210 I HN 0.219 nan 8.210 nan 0.000 0.413 211 L N -0.012 121.101 121.223 -0.183 0.000 2.629 211 L HA 0.130 4.470 4.340 -0.001 0.000 0.230 211 L C 0.814 177.654 176.870 -0.050 0.000 1.151 211 L CA -0.079 54.695 54.840 -0.110 0.000 0.924 211 L CB -0.200 41.796 42.059 -0.105 0.000 1.137 211 L HN 0.162 nan 8.230 nan 0.000 0.457 212 S N -0.198 115.486 115.700 -0.028 0.000 3.533 212 S HA -0.204 4.266 4.470 -0.001 0.000 0.347 212 S C 1.271 175.926 174.600 0.091 0.000 1.101 212 S CA 0.729 58.969 58.200 0.068 0.000 1.009 212 S CB -1.094 62.158 63.200 0.086 0.000 0.916 212 S HN 0.521 nan 8.310 nan 0.000 0.496 213 K N 1.121 121.526 120.400 0.009 0.000 2.555 213 K HA 0.205 4.524 4.320 -0.001 0.000 0.193 213 K C 1.337 177.871 176.600 -0.110 0.000 1.032 213 K CA 0.533 56.815 56.287 -0.008 0.000 1.004 213 K CB -0.338 32.131 32.500 -0.051 0.000 0.804 213 K HN 0.834 nan 8.250 nan 0.000 0.496 214 G N 1.576 110.193 108.800 -0.306 0.000 2.801 214 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.686 214 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.686 214 G C -0.630 173.977 174.900 -0.489 0.000 1.507 214 G CA -0.141 44.363 45.100 -0.993 0.000 0.980 214 G HN 0.379 nan 8.290 nan 0.000 0.589 215 Y N -0.288 119.673 120.300 -0.566 0.000 2.728 215 Y HA 0.853 5.403 4.550 -0.001 0.000 0.330 215 Y C -0.078 175.631 175.900 -0.319 0.000 1.234 215 Y CA -0.791 57.096 58.100 -0.355 0.000 1.070 215 Y CB 1.001 39.296 38.460 -0.276 0.000 1.300 215 Y HN 1.134 nan 8.280 nan 0.000 0.467 216 N N -0.660 118.068 118.700 0.047 0.000 3.513 216 N HA 0.175 4.914 4.740 -0.001 0.000 0.351 216 N C 0.279 175.781 175.510 -0.013 0.000 1.624 216 N CA -0.514 52.509 53.050 -0.046 0.000 0.712 216 N CB 0.191 38.612 38.487 -0.110 0.000 2.106 216 N HN 0.755 nan 8.380 nan 0.000 0.649 217 K N -0.677 119.623 120.400 -0.168 0.000 2.360 217 K HA 0.000 4.320 4.320 -0.001 0.000 0.201 217 K C 1.267 177.725 176.600 -0.237 0.000 1.046 217 K CA 1.377 57.431 56.287 -0.388 0.000 0.945 217 K CB -0.746 31.244 32.500 -0.850 0.000 0.750 217 K HN 0.524 nan 8.250 nan 0.000 0.464 218 A N 1.952 124.768 122.820 -0.008 0.000 2.131 218 A HA -0.095 4.224 4.320 -0.001 0.000 0.220 218 A C 2.284 179.967 177.584 0.166 0.000 1.158 218 A CA 1.639 53.790 52.037 0.190 0.000 0.665 218 A CB -0.679 18.429 19.000 0.180 0.000 0.795 218 A HN 0.357 nan 8.150 nan 0.000 0.460 219 V N -3.172 116.754 119.914 0.021 0.000 2.951 219 V HA -0.059 4.061 4.120 -0.001 0.000 0.255 219 V C 1.527 177.647 176.094 0.042 0.000 1.088 219 V CA 1.761 64.058 62.300 -0.003 0.000 1.109 219 V CB -0.539 31.143 31.823 -0.235 0.000 0.724 219 V HN 0.303 nan 8.190 nan 0.000 0.471 220 D N 0.448 120.774 120.400 -0.123 0.000 2.144 220 D HA -0.133 4.507 4.640 -0.001 0.000 0.199 220 D C 1.753 178.051 176.300 -0.002 0.000 0.984 220 D CA 1.878 55.696 54.000 -0.303 0.000 0.834 220 D CB -0.276 39.966 40.800 -0.930 0.000 0.955 220 D HN 0.735 nan 8.370 nan 0.000 0.465 221 W N 0.176 121.669 121.300 0.322 0.000 2.453 221 W HA -0.016 4.644 4.660 -0.001 0.000 0.289 221 W C 2.373 179.101 176.519 0.350 0.000 1.215 221 W CA -0.462 57.100 57.345 0.361 0.000 1.297 221 W CB -0.451 29.193 29.460 0.306 0.000 1.113 221 W HN 0.015 nan 8.180 nan 0.000 0.551 222 W N 1.651 123.163 121.300 0.354 0.000 2.317 222 W HA -0.308 4.351 4.660 -0.001 0.000 0.318 222 W C 2.095 178.772 176.519 0.264 0.000 1.227 222 W CA 2.832 60.325 57.345 0.247 0.000 1.269 222 W CB -0.950 28.596 29.460 0.144 0.000 1.155 222 W HN -0.076 nan 8.180 nan 0.000 0.484 223 A N 0.676 123.827 122.820 0.551 0.000 1.972 223 A HA -0.216 4.103 4.320 -0.001 0.000 0.219 223 A C 1.991 179.871 177.584 0.492 0.000 1.169 223 A CA 1.768 54.134 52.037 0.549 0.000 0.635 223 A CB -1.099 18.230 19.000 0.548 0.000 0.810 223 A HN 0.380 nan 8.150 nan 0.000 0.446 224 L N 0.043 121.556 121.223 0.483 0.000 2.017 224 L HA -0.017 4.323 4.340 -0.001 0.000 0.208 224 L C 2.434 179.470 176.870 0.278 0.000 1.073 224 L CA 2.283 57.377 54.840 0.422 0.000 0.745 224 L CB -1.097 41.299 42.059 0.562 0.000 0.894 224 L HN 0.316 nan 8.230 nan 0.000 0.432 225 G N -0.572 108.339 108.800 0.185 0.000 2.599 225 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.219 225 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.219 225 G C 1.505 176.374 174.900 -0.051 0.000 1.193 225 G CA 1.775 46.867 45.100 -0.013 0.000 0.778 225 G HN 0.371 nan 8.290 nan 0.000 0.589 226 V N 0.738 120.579 119.914 -0.123 0.000 2.332 226 V HA -0.149 3.971 4.120 -0.001 0.000 0.248 226 V C 2.682 178.786 176.094 0.016 0.000 1.055 226 V CA 1.752 63.914 62.300 -0.230 0.000 1.038 226 V CB -0.608 30.887 31.823 -0.546 0.000 0.651 226 V HN 0.347 nan 8.190 nan 0.000 0.450 227 L N -0.306 121.086 121.223 0.282 0.000 2.072 227 L HA -0.039 4.300 4.340 -0.001 0.000 0.205 227 L C 2.142 179.156 176.870 0.240 0.000 1.079 227 L CA 1.709 56.785 54.840 0.394 0.000 0.752 227 L CB -0.378 41.914 42.059 0.389 0.000 0.906 227 L HN 0.185 nan 8.230 nan 0.000 0.436 228 I N -1.792 118.880 120.570 0.171 0.000 2.202 228 I HA -0.309 3.861 4.170 -0.001 0.000 0.242 228 I C 2.297 178.417 176.117 0.004 0.000 1.091 228 I CA 1.423 62.764 61.300 0.068 0.000 1.368 228 I CB -0.452 37.510 38.000 -0.063 0.000 1.058 228 I HN 0.303 nan 8.210 nan 0.000 0.410 229 Y N 1.763 122.006 120.300 -0.094 0.000 1.993 229 Y HA -0.405 4.144 4.550 -0.001 0.000 0.267 229 Y C 2.658 178.548 175.900 -0.018 0.000 1.155 229 Y CA 2.396 60.487 58.100 -0.016 0.000 1.105 229 Y CB -0.589 37.842 38.460 -0.049 0.000 0.960 229 Y HN 0.175 nan 8.280 nan 0.000 0.486 230 E N -0.417 119.975 120.200 0.321 0.000 2.070 230 E HA -0.302 4.047 4.350 -0.001 0.000 0.197 230 E C 2.286 178.891 176.600 0.009 0.000 1.004 230 E CA 1.979 58.480 56.400 0.167 0.000 0.805 230 E CB -0.318 29.491 29.700 0.183 0.000 0.744 230 E HN 0.577 nan 8.360 nan 0.000 0.451 231 M N -0.207 119.411 119.600 0.031 0.000 2.082 231 M HA -0.229 4.250 4.480 -0.001 0.000 0.258 231 M C 2.315 178.542 176.300 -0.120 0.000 1.069 231 M CA 1.878 57.139 55.300 -0.066 0.000 1.102 231 M CB -0.181 32.545 32.600 0.211 0.000 1.336 231 M HN 0.258 nan 8.290 nan 0.000 0.404 232 A N -1.042 121.736 122.820 -0.070 0.000 2.095 232 A HA 0.335 4.655 4.320 -0.001 0.000 0.212 232 A C 2.095 179.702 177.584 0.038 0.000 1.162 232 A CA 1.038 53.011 52.037 -0.105 0.000 0.753 232 A CB -0.334 18.396 19.000 -0.450 0.000 0.840 232 A HN 0.470 nan 8.150 nan 0.000 0.468 233 A N -1.927 120.860 122.820 -0.055 0.000 2.063 233 A HA 0.437 4.756 4.320 -0.001 0.000 0.211 233 A C 1.837 179.248 177.584 -0.288 0.000 1.177 233 A CA 1.294 53.160 52.037 -0.284 0.000 0.759 233 A CB -0.419 17.963 19.000 -1.029 0.000 0.857 233 A HN 1.711 nan 8.150 nan 0.000 0.468 234 G N -2.244 106.432 108.800 -0.206 0.000 2.175 234 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.244 234 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.244 234 G C 0.037 174.971 174.900 0.057 0.000 0.982 234 G CA 0.666 45.718 45.100 -0.078 0.000 0.641 234 G HN 1.638 nan 8.290 nan 0.000 0.527 235 Y N -2.357 117.993 120.300 0.084 0.000 2.624 235 Y HA 0.784 5.334 4.550 0.000 0.000 0.334 235 Y C -2.990 173.053 175.900 0.238 0.000 1.155 235 Y CA -2.652 55.500 58.100 0.086 0.000 1.046 235 Y CB 0.675 39.142 38.460 0.011 0.000 1.316 235 Y HN 0.082 nan 8.280 nan 0.000 0.457 236 P HA 0.243 nan 4.420 nan 0.000 0.279 236 P C -2.301 174.890 177.300 -0.181 0.000 1.252 236 P CA -1.983 61.162 63.100 0.074 0.000 0.811 236 P CB 1.648 33.398 31.700 0.083 0.000 1.035 237 P HA -0.033 nan 4.420 nan 0.000 0.222 237 P C -0.376 176.193 177.300 -1.219 0.000 1.147 237 P CA 1.357 63.423 63.100 -1.724 0.000 0.790 237 P CB 0.003 30.425 31.700 -2.131 0.000 0.780 238 F N 1.038 120.857 119.950 -0.217 0.000 2.612 238 F HA 0.447 4.973 4.527 -0.001 0.000 0.332 238 F C -0.026 175.759 175.800 -0.024 0.000 1.167 238 F CA -1.341 56.561 58.000 -0.163 0.000 0.970 238 F CB 0.975 39.926 39.000 -0.082 0.000 1.234 238 F HN -0.207 nan 8.300 nan 0.000 0.453 239 F N 0.686 120.693 119.950 0.094 0.000 2.662 239 F HA 1.019 5.545 4.527 -0.001 0.000 0.312 239 F C -0.962 174.852 175.800 0.023 0.000 1.113 239 F CA -1.823 56.212 58.000 0.057 0.000 0.951 239 F CB 1.520 40.548 39.000 0.046 0.000 1.344 239 F HN 0.715 nan 8.300 nan 0.000 0.462 240 A N 0.756 123.775 122.820 0.331 0.000 2.489 240 A HA 0.363 4.682 4.320 -0.001 0.000 0.293 240 A C -0.367 177.297 177.584 0.133 0.000 1.004 240 A CA -0.407 51.723 52.037 0.156 0.000 0.626 240 A CB 0.190 19.197 19.000 0.012 0.000 1.345 240 A HN 0.783 nan 8.150 nan 0.000 0.447 241 D N 0.192 120.637 120.400 0.075 0.000 2.182 241 D HA -0.070 4.570 4.640 -0.001 0.000 0.201 241 D C -0.028 176.280 176.300 0.013 0.000 0.986 241 D CA 1.503 55.529 54.000 0.043 0.000 0.847 241 D CB 0.280 41.095 40.800 0.024 0.000 0.942 241 D HN 0.408 nan 8.370 nan 0.000 0.467 242 Q N -1.052 118.737 119.800 -0.018 0.000 2.372 242 Q HA 0.242 4.582 4.340 -0.001 0.000 0.273 242 Q C -1.920 173.992 176.000 -0.146 0.000 1.078 242 Q CA -1.919 53.846 55.803 -0.063 0.000 0.806 242 Q CB 2.053 30.753 28.738 -0.062 0.000 1.332 242 Q HN -0.194 nan 8.270 nan 0.000 0.435 243 P HA -0.174 nan 4.420 nan 0.000 0.218 243 P C 1.227 178.003 177.300 -0.874 0.000 1.152 243 P CA 1.341 64.143 63.100 -0.497 0.000 0.857 243 P CB 0.270 31.729 31.700 -0.402 0.000 0.787 244 I N -1.555 118.716 120.570 -0.498 0.000 2.876 244 I HA -0.161 4.009 4.170 -0.001 0.000 0.264 244 I C 1.877 177.877 176.117 -0.196 0.000 1.204 244 I CA 1.063 62.145 61.300 -0.364 0.000 1.485 244 I CB -0.049 37.903 38.000 -0.079 0.000 1.103 244 I HN -0.079 nan 8.210 nan 0.000 0.446 245 Q N 0.568 120.265 119.800 -0.172 0.000 2.137 245 Q HA -0.078 4.262 4.340 -0.001 0.000 0.198 245 Q C 2.183 178.126 176.000 -0.096 0.000 0.960 245 Q CA 1.411 57.156 55.803 -0.096 0.000 0.847 245 Q CB 0.075 28.772 28.738 -0.069 0.000 0.915 245 Q HN 0.533 nan 8.270 nan 0.000 0.448 246 I N 0.085 120.569 120.570 -0.143 0.000 2.091 246 I HA -0.333 3.836 4.170 -0.001 0.000 0.239 246 I C 1.834 177.934 176.117 -0.028 0.000 1.061 246 I CA 1.347 62.599 61.300 -0.080 0.000 1.317 246 I CB -0.497 37.450 38.000 -0.088 0.000 1.031 246 I HN 0.216 nan 8.210 nan 0.000 0.401 247 Y N 1.118 121.381 120.300 -0.062 0.000 2.193 247 Y HA -0.304 4.246 4.550 -0.000 0.000 0.285 247 Y C 2.584 178.398 175.900 -0.143 0.000 1.166 247 Y CA 1.595 59.629 58.100 -0.110 0.000 1.181 247 Y CB -1.234 37.177 38.460 -0.082 0.000 0.976 247 Y HN 0.392 nan 8.280 nan 0.000 0.520 248 E N 0.858 121.075 120.200 0.027 0.000 2.072 248 E HA -0.177 4.172 4.350 -0.001 0.000 0.191 248 E C 1.881 178.430 176.600 -0.085 0.000 0.985 248 E CA 1.742 58.124 56.400 -0.029 0.000 0.801 248 E CB -0.218 29.466 29.700 -0.026 0.000 0.750 248 E HN 0.365 nan 8.360 nan 0.000 0.452 249 K N 0.044 120.383 120.400 -0.102 0.000 2.097 249 K HA -0.046 4.273 4.320 -0.001 0.000 0.205 249 K C 2.218 178.572 176.600 -0.410 0.000 1.050 249 K CA 1.455 57.667 56.287 -0.124 0.000 0.938 249 K CB -0.182 32.321 32.500 0.005 0.000 0.718 249 K HN 0.223 nan 8.250 nan 0.000 0.442 250 I N 0.708 120.912 120.570 -0.610 0.000 2.142 250 I HA -0.273 3.896 4.170 -0.001 0.000 0.240 250 I C 2.402 178.254 176.117 -0.441 0.000 1.078 250 I CA 1.222 61.996 61.300 -0.877 0.000 1.343 250 I CB -0.354 37.352 38.000 -0.489 0.000 1.046 250 I HN 0.047 nan 8.210 nan 0.000 0.405 251 V N -1.163 118.589 119.914 -0.270 0.000 2.453 251 V HA -0.168 3.951 4.120 -0.001 0.000 0.247 251 V C 2.563 178.590 176.094 -0.110 0.000 1.048 251 V CA 1.782 63.971 62.300 -0.185 0.000 1.049 251 V CB -0.841 30.896 31.823 -0.142 0.000 0.672 251 V HN 0.547 nan 8.190 nan 0.000 0.457 252 S N 1.449 117.092 115.700 -0.096 0.000 2.402 252 S HA 0.001 4.471 4.470 -0.001 0.000 0.233 252 S C 1.935 176.530 174.600 -0.009 0.000 1.030 252 S CA 1.708 59.881 58.200 -0.046 0.000 1.003 252 S CB -1.236 61.941 63.200 -0.038 0.000 0.813 252 S HN 2.279 nan 8.310 nan 0.000 0.477 253 G N 0.958 109.763 108.800 0.009 0.000 2.182 253 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.248 253 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.248 253 G C -0.287 174.674 174.900 0.101 0.000 1.042 253 G CA 0.174 45.332 45.100 0.098 0.000 0.775 253 G HN 0.568 nan 8.290 nan 0.000 0.501 254 K N 0.218 120.679 120.400 0.102 0.000 2.206 254 K HA 0.691 5.011 4.320 -0.001 0.000 0.264 254 K C 0.124 176.766 176.600 0.069 0.000 0.967 254 K CA -0.658 55.662 56.287 0.056 0.000 0.844 254 K CB 2.525 35.033 32.500 0.014 0.000 1.099 254 K HN 0.589 nan 8.250 nan 0.000 0.441 255 V N 1.184 121.036 119.914 -0.104 0.000 2.588 255 V HA 0.578 4.698 4.120 -0.001 0.000 0.304 255 V C -0.075 175.702 176.094 -0.528 0.000 1.042 255 V CA -1.175 60.918 62.300 -0.345 0.000 0.877 255 V CB 2.047 33.596 31.823 -0.457 0.000 0.996 255 V HN 0.566 nan 8.190 nan 0.000 0.425 256 R N 2.713 122.910 120.500 -0.504 0.000 2.589 256 R HA 0.731 5.070 4.340 -0.001 0.000 0.293 256 R C -1.641 174.346 176.300 -0.523 0.000 0.963 256 R CA -0.410 55.430 56.100 -0.434 0.000 0.905 256 R CB 2.195 32.384 30.300 -0.185 0.000 1.144 256 R HN 0.654 nan 8.270 nan 0.000 0.459 257 F N 1.290 121.188 119.950 -0.087 0.000 2.538 257 F HA 0.446 4.973 4.527 0.000 0.000 0.325 257 F C -1.655 173.897 175.800 -0.412 0.000 1.066 257 F CA -2.727 55.059 58.000 -0.357 0.000 0.946 257 F CB 0.617 39.421 39.000 -0.326 0.000 1.199 257 F HN 0.261 nan 8.300 nan 0.000 0.473 258 P HA 0.075 nan 4.420 nan 0.000 0.270 258 P C 0.533 177.805 177.300 -0.047 0.000 1.223 258 P CA -0.014 62.959 63.100 -0.211 0.000 0.785 258 P CB 0.608 32.204 31.700 -0.174 0.000 0.923 259 S N 0.190 115.940 115.700 0.084 0.000 2.453 259 S HA -0.173 4.296 4.470 -0.001 0.000 0.231 259 S C 1.484 176.193 174.600 0.181 0.000 1.005 259 S CA 0.810 59.069 58.200 0.097 0.000 0.949 259 S CB -1.036 62.198 63.200 0.057 0.000 0.774 259 S HN 0.646 nan 8.310 nan 0.000 0.510 260 H N -0.170 118.915 119.070 0.026 0.000 2.556 260 H HA 0.262 4.817 4.556 -0.001 0.000 0.268 260 H C -0.378 175.068 175.328 0.196 0.000 0.996 260 H CA -0.842 55.259 56.048 0.089 0.000 1.157 260 H CB -0.954 28.855 29.762 0.079 0.000 1.355 260 H HN 0.325 nan 8.280 nan 0.000 0.597 261 F N 3.486 123.289 119.950 -0.245 0.000 2.472 261 F HA 0.154 4.681 4.527 -0.000 0.000 0.364 261 F C 0.894 176.554 175.800 -0.234 0.000 1.090 261 F CA -1.030 56.759 58.000 -0.352 0.000 1.188 261 F CB 0.483 39.231 39.000 -0.420 0.000 1.105 261 F HN 0.118 nan 8.300 nan 0.000 0.536 262 S N 1.853 117.501 115.700 -0.087 0.000 2.558 262 S HA -0.021 4.448 4.470 -0.001 0.000 0.288 262 S C 1.388 175.919 174.600 -0.116 0.000 1.318 262 S CA -0.224 57.935 58.200 -0.069 0.000 1.056 262 S CB 0.706 63.889 63.200 -0.029 0.000 0.853 262 S HN 0.623 nan 8.310 nan 0.000 0.505 263 S N 2.171 117.828 115.700 -0.071 0.000 2.393 263 S HA -0.219 4.250 4.470 -0.001 0.000 0.234 263 S C 1.411 175.953 174.600 -0.096 0.000 1.064 263 S CA 2.016 60.168 58.200 -0.079 0.000 1.088 263 S CB -0.696 62.483 63.200 -0.036 0.000 0.939 263 S HN 0.857 nan 8.310 nan 0.000 0.448 264 D N 0.577 120.951 120.400 -0.042 0.000 2.117 264 D HA -0.023 4.617 4.640 -0.001 0.000 0.198 264 D C 1.898 178.143 176.300 -0.092 0.000 0.982 264 D CA 0.505 54.529 54.000 0.040 0.000 0.828 264 D CB -0.444 40.446 40.800 0.150 0.000 0.967 264 D HN 0.219 nan 8.370 nan 0.000 0.464 265 L N 1.448 122.424 121.223 -0.412 0.000 2.046 265 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 265 L C 1.880 178.298 176.870 -0.754 0.000 1.077 265 L CA 1.765 56.006 54.840 -0.998 0.000 0.747 265 L CB -0.431 40.915 42.059 -1.190 0.000 0.896 265 L HN -0.142 nan 8.230 nan 0.000 0.432 266 K N -0.651 119.370 120.400 -0.632 0.000 2.097 266 K HA -0.223 4.097 4.320 -0.001 0.000 0.206 266 K C 1.848 178.154 176.600 -0.489 0.000 1.049 266 K CA 1.714 57.486 56.287 -0.858 0.000 0.933 266 K CB -0.247 31.825 32.500 -0.713 0.000 0.717 266 K HN 0.454 nan 8.250 nan 0.000 0.442 267 D N 0.916 121.158 120.400 -0.265 0.000 2.097 267 D HA -0.137 4.503 4.640 -0.001 0.000 0.197 267 D C 1.857 178.015 176.300 -0.236 0.000 0.984 267 D CA 0.636 54.565 54.000 -0.119 0.000 0.826 267 D CB 0.076 40.920 40.800 0.073 0.000 0.973 267 D HN 0.022 nan 8.370 nan 0.000 0.460 268 L N -0.055 120.953 121.223 -0.358 0.000 2.042 268 L HA -0.153 4.187 4.340 -0.001 0.000 0.210 268 L C 1.988 178.605 176.870 -0.423 0.000 1.076 268 L CA 0.975 55.432 54.840 -0.638 0.000 0.749 268 L CB -0.241 41.456 42.059 -0.603 0.000 0.893 268 L HN 0.228 nan 8.230 nan 0.000 0.432 269 L N -0.080 120.925 121.223 -0.363 0.000 2.027 269 L HA -0.165 4.174 4.340 -0.001 0.000 0.206 269 L C 2.736 179.547 176.870 -0.098 0.000 1.074 269 L CA 1.607 56.328 54.840 -0.198 0.000 0.745 269 L CB -1.007 40.989 42.059 -0.106 0.000 0.898 269 L HN 0.189 nan 8.230 nan 0.000 0.433 270 R N -0.473 120.000 120.500 -0.044 0.000 2.139 270 R HA -0.191 4.148 4.340 -0.001 0.000 0.243 270 R C 1.875 178.098 176.300 -0.127 0.000 1.145 270 R CA 1.768 57.870 56.100 0.003 0.000 0.976 270 R CB -0.388 29.932 30.300 0.033 0.000 0.866 270 R HN 0.563 nan 8.270 nan 0.000 0.449 271 N N -0.204 118.313 118.700 -0.304 0.000 2.300 271 N HA -0.040 4.699 4.740 -0.001 0.000 0.179 271 N C 1.571 176.921 175.510 -0.266 0.000 1.016 271 N CA 0.528 53.287 53.050 -0.486 0.000 0.876 271 N CB 0.142 37.858 38.487 -1.285 0.000 0.979 271 N HN 0.106 nan 8.380 nan 0.000 0.432 272 L N 0.369 121.489 121.223 -0.173 0.000 2.084 272 L HA 0.052 4.392 4.340 -0.001 0.000 0.202 272 L C 0.638 177.462 176.870 -0.077 0.000 1.074 272 L CA 0.579 55.415 54.840 -0.006 0.000 0.757 272 L CB -0.201 41.884 42.059 0.045 0.000 0.918 272 L HN 0.114 nan 8.230 nan 0.000 0.444 273 L N 1.581 122.631 121.223 -0.289 0.000 2.511 273 L HA 0.080 4.419 4.340 -0.001 0.000 0.239 273 L C -0.106 176.630 176.870 -0.224 0.000 1.400 273 L CA -0.131 54.281 54.840 -0.713 0.000 1.226 273 L CB -0.604 41.062 42.059 -0.656 0.000 1.475 273 L HN 0.228 nan 8.230 nan 0.000 0.428 274 Q N -0.338 119.571 119.800 0.182 0.000 2.330 274 Q HA 0.312 4.651 4.340 -0.001 0.000 0.269 274 Q C 0.114 176.408 176.000 0.489 0.000 1.022 274 Q CA -0.508 55.473 55.803 0.296 0.000 0.796 274 Q CB 2.183 31.002 28.738 0.135 0.000 1.271 274 Q HN 0.113 nan 8.270 nan 0.000 0.450 275 V N 2.059 122.186 119.914 0.355 0.000 2.283 275 V HA -0.069 4.051 4.120 -0.001 0.000 0.243 275 V C 0.638 176.788 176.094 0.093 0.000 1.039 275 V CA 1.556 63.965 62.300 0.181 0.000 1.016 275 V CB -0.392 31.488 31.823 0.095 0.000 0.650 275 V HN 0.927 nan 8.190 nan 0.000 0.449 276 D N 1.980 122.435 120.400 0.092 0.000 2.382 276 D HA -0.004 4.635 4.640 -0.001 0.000 0.259 276 D C 1.196 177.549 176.300 0.089 0.000 1.224 276 D CA -0.060 53.979 54.000 0.066 0.000 0.894 276 D CB 0.913 41.749 40.800 0.061 0.000 1.127 276 D HN 0.229 nan 8.370 nan 0.000 0.487 277 L N 2.831 124.096 121.223 0.070 0.000 2.552 277 L HA 0.014 4.354 4.340 -0.001 0.000 0.227 277 L C 1.390 178.315 176.870 0.091 0.000 1.146 277 L CA 1.014 55.911 54.840 0.094 0.000 0.858 277 L CB -2.014 40.091 42.059 0.077 0.000 0.969 277 L HN 0.441 nan 8.230 nan 0.000 0.451 278 T N -2.986 111.610 114.554 0.071 0.000 3.227 278 T HA 0.020 4.369 4.350 -0.001 0.000 0.257 278 T C 1.245 175.999 174.700 0.090 0.000 1.162 278 T CA 0.561 62.703 62.100 0.070 0.000 1.051 278 T CB -0.172 68.726 68.868 0.050 0.000 0.953 278 T HN 0.537 nan 8.240 nan 0.000 0.535 279 K N -0.311 120.156 120.400 0.111 0.000 2.517 279 K HA 0.254 4.574 4.320 -0.001 0.000 0.210 279 K C 0.560 177.263 176.600 0.171 0.000 1.166 279 K CA -0.448 55.916 56.287 0.129 0.000 1.030 279 K CB 0.945 33.502 32.500 0.094 0.000 0.974 279 K HN 0.154 nan 8.250 nan 0.000 0.585 280 R N 1.514 122.128 120.500 0.189 0.000 2.265 280 R HA 0.162 4.501 4.340 -0.001 0.000 0.314 280 R C -0.693 175.796 176.300 0.315 0.000 1.053 280 R CA -0.490 55.748 56.100 0.231 0.000 0.931 280 R CB 0.335 30.791 30.300 0.260 0.000 1.024 280 R HN -0.222 nan 8.270 nan 0.000 0.457 281 F N 2.423 122.391 119.950 0.030 0.000 2.602 281 F HA 0.118 4.644 4.527 -0.000 0.000 0.367 281 F C 1.734 177.424 175.800 -0.184 0.000 1.126 281 F CA 1.391 59.348 58.000 -0.072 0.000 1.321 281 F CB 0.770 39.712 39.000 -0.096 0.000 1.094 281 F HN 0.905 nan 8.300 nan 0.000 0.594 282 G N 2.496 111.124 108.800 -0.286 0.000 2.175 282 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.244 282 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.244 282 G C 0.439 175.294 174.900 -0.075 0.000 0.982 282 G CA 0.326 45.012 45.100 -0.690 0.000 0.641 282 G HN 0.738 nan 8.290 nan 0.000 0.527 283 N N -0.473 118.251 118.700 0.040 0.000 2.475 283 N HA 0.461 5.201 4.740 -0.001 0.000 0.272 283 N C 0.115 175.662 175.510 0.063 0.000 1.482 283 N CA -0.153 52.965 53.050 0.114 0.000 0.863 283 N CB 0.225 38.824 38.487 0.187 0.000 1.400 283 N HN 0.434 nan 8.380 nan 0.000 0.489 284 L N -0.804 120.426 121.223 0.011 0.000 2.183 284 L HA 0.466 4.806 4.340 -0.001 0.000 0.253 284 L C 1.589 178.446 176.870 -0.023 0.000 1.048 284 L CA -1.097 53.746 54.840 0.006 0.000 0.890 284 L CB 0.657 42.722 42.059 0.010 0.000 1.476 284 L HN -0.188 nan 8.230 nan 0.000 0.455 285 K N 0.539 120.928 120.400 -0.018 0.000 2.097 285 K HA -0.262 4.058 4.320 -0.001 0.000 0.223 285 K C 1.024 177.595 176.600 -0.048 0.000 1.049 285 K CA 2.416 58.687 56.287 -0.027 0.000 0.956 285 K CB -0.270 32.214 32.500 -0.026 0.000 0.746 285 K HN 0.567 nan 8.250 nan 0.000 0.461 286 N N -0.108 118.542 118.700 -0.083 0.000 2.270 286 N HA 0.041 4.780 4.740 -0.001 0.000 0.198 286 N C 1.069 176.491 175.510 -0.146 0.000 1.117 286 N CA 0.782 53.764 53.050 -0.113 0.000 0.845 286 N CB 0.892 39.297 38.487 -0.137 0.000 0.980 286 N HN 0.402 nan 8.380 nan 0.000 0.486 287 G N 1.370 110.095 108.800 -0.125 0.000 2.634 287 G HA2 -0.388 3.572 3.960 -0.001 0.000 0.309 287 G HA3 -0.388 3.572 3.960 -0.001 0.000 0.309 287 G C 0.980 175.731 174.900 -0.248 0.000 1.265 287 G CA 0.471 45.501 45.100 -0.117 0.000 0.998 287 G HN 0.206 nan 8.290 nan 0.000 0.551 288 V N 2.150 121.933 119.914 -0.217 0.000 2.759 288 V HA -0.076 4.043 4.120 -0.001 0.000 0.256 288 V C 2.491 178.340 176.094 -0.408 0.000 1.080 288 V CA 2.623 64.696 62.300 -0.379 0.000 1.101 288 V CB -0.653 31.061 31.823 -0.181 0.000 0.698 288 V HN 0.622 nan 8.190 nan 0.000 0.477 289 N N 0.197 118.707 118.700 -0.315 0.000 2.309 289 N HA -0.150 4.590 4.740 -0.001 0.000 0.182 289 N C 1.370 176.699 175.510 -0.303 0.000 1.018 289 N CA 1.503 54.373 53.050 -0.299 0.000 0.876 289 N CB -0.328 38.031 38.487 -0.214 0.000 0.972 289 N HN 0.530 nan 8.380 nan 0.000 0.434 290 D N 1.152 121.307 120.400 -0.409 0.000 2.228 290 D HA -0.090 4.550 4.640 -0.001 0.000 0.203 290 D C 1.946 177.966 176.300 -0.468 0.000 0.988 290 D CA 0.657 54.276 54.000 -0.636 0.000 0.864 290 D CB 0.130 40.261 40.800 -1.115 0.000 0.928 290 D HN 0.389 nan 8.370 nan 0.000 0.469 291 I N 0.475 120.858 120.570 -0.312 0.000 2.368 291 I HA -0.133 4.036 4.170 -0.001 0.000 0.238 291 I C 2.226 178.400 176.117 0.095 0.000 1.076 291 I CA 0.344 61.628 61.300 -0.027 0.000 1.397 291 I CB -0.114 37.771 38.000 -0.192 0.000 1.141 291 I HN -0.219 nan 8.210 nan 0.000 0.430 292 K N 1.018 121.260 120.400 -0.264 0.000 2.189 292 K HA -0.209 4.110 4.320 -0.001 0.000 0.207 292 K C 1.206 177.910 176.600 0.173 0.000 1.046 292 K CA 1.570 57.645 56.287 -0.353 0.000 0.928 292 K CB -0.312 31.575 32.500 -1.022 0.000 0.720 292 K HN 0.299 nan 8.250 nan 0.000 0.458 293 N N -0.349 118.419 118.700 0.114 0.000 2.236 293 N HA -0.051 4.688 4.740 -0.001 0.000 0.196 293 N C 0.002 175.663 175.510 0.252 0.000 1.114 293 N CA 0.122 53.272 53.050 0.167 0.000 0.859 293 N CB 0.062 38.572 38.487 0.039 0.000 0.982 293 N HN 0.262 nan 8.380 nan 0.000 0.493 294 H N 1.675 120.913 119.070 0.279 0.000 2.871 294 H HA 0.031 4.587 4.556 -0.001 0.000 0.355 294 H C 0.793 176.297 175.328 0.294 0.000 1.092 294 H CA 0.732 56.970 56.048 0.317 0.000 1.420 294 H CB 1.154 31.184 29.762 0.447 0.000 1.400 294 H HN -0.050 nan 8.280 nan 0.000 0.604 295 K N 2.962 123.160 120.400 -0.336 0.000 2.089 295 K HA -0.248 4.072 4.320 -0.001 0.000 0.210 295 K C 1.967 178.574 176.600 0.011 0.000 1.048 295 K CA 1.947 58.132 56.287 -0.169 0.000 0.926 295 K CB -0.210 32.138 32.500 -0.253 0.000 0.714 295 K HN 0.629 nan 8.250 nan 0.000 0.448 296 W N 0.529 121.789 121.300 -0.068 0.000 2.331 296 W HA -0.166 4.494 4.660 -0.000 0.000 0.291 296 W C 0.838 177.239 176.519 -0.196 0.000 1.214 296 W CA 1.316 58.597 57.345 -0.108 0.000 1.228 296 W CB -0.099 29.276 29.460 -0.142 0.000 1.135 296 W HN -0.046 nan 8.180 nan 0.000 0.537 297 F N -0.059 120.004 119.950 0.188 0.000 2.660 297 F HA 0.297 4.824 4.527 -0.001 0.000 0.297 297 F C 1.926 177.709 175.800 -0.028 0.000 1.132 297 F CA 0.369 58.380 58.000 0.019 0.000 1.372 297 F CB -0.962 38.242 39.000 0.341 0.000 1.003 297 F HN -0.067 nan 8.300 nan 0.000 0.524 298 A N -0.180 122.680 122.820 0.067 0.000 2.015 298 A HA -0.155 4.165 4.320 -0.001 0.000 0.219 298 A C 2.290 179.857 177.584 -0.028 0.000 1.163 298 A CA 2.047 54.110 52.037 0.043 0.000 0.646 298 A CB -1.019 17.982 19.000 0.003 0.000 0.806 298 A HN 0.374 nan 8.150 nan 0.000 0.448 299 T N -3.517 110.971 114.554 -0.110 0.000 3.113 299 T HA 0.079 4.429 4.350 -0.001 0.000 0.256 299 T C 0.667 175.260 174.700 -0.178 0.000 1.131 299 T CA 0.851 62.868 62.100 -0.140 0.000 1.074 299 T CB -0.480 68.280 68.868 -0.181 0.000 0.944 299 T HN 0.173 nan 8.240 nan 0.000 0.516 300 T N 3.446 117.854 114.554 -0.243 0.000 2.761 300 T HA 0.265 4.614 4.350 -0.001 0.000 0.296 300 T C -0.570 173.819 174.700 -0.519 0.000 0.934 300 T CA -0.374 61.455 62.100 -0.452 0.000 1.091 300 T CB 0.909 69.356 68.868 -0.702 0.000 0.896 300 T HN 0.216 nan 8.240 nan 0.000 0.515 301 D N 2.604 122.796 120.400 -0.347 0.000 2.441 301 D HA 0.199 4.838 4.640 -0.001 0.000 0.221 301 D C 0.464 176.660 176.300 -0.174 0.000 1.156 301 D CA -0.714 53.171 54.000 -0.191 0.000 0.896 301 D CB 0.280 41.038 40.800 -0.070 0.000 1.028 301 D HN 0.581 nan 8.370 nan 0.000 0.509 302 W N 2.841 124.152 121.300 0.019 0.000 2.318 302 W HA -0.185 4.475 4.660 -0.001 0.000 0.313 302 W C 1.924 178.474 176.519 0.051 0.000 1.221 302 W CA 0.122 57.479 57.345 0.020 0.000 1.266 302 W CB -0.345 29.105 29.460 -0.016 0.000 1.150 302 W HN 0.430 nan 8.180 nan 0.000 0.496 303 I N 0.534 121.243 120.570 0.232 0.000 2.226 303 I HA -0.271 3.899 4.170 -0.001 0.000 0.245 303 I C 2.514 178.728 176.117 0.161 0.000 1.100 303 I CA 1.929 63.324 61.300 0.158 0.000 1.374 303 I CB -1.335 36.720 38.000 0.091 0.000 1.057 303 I HN 0.001 nan 8.210 nan 0.000 0.413 304 A N -0.280 122.606 122.820 0.110 0.000 2.067 304 A HA -0.001 4.319 4.320 -0.001 0.000 0.217 304 A C 2.309 179.967 177.584 0.123 0.000 1.156 304 A CA 0.964 53.051 52.037 0.084 0.000 0.683 304 A CB -0.723 18.307 19.000 0.049 0.000 0.808 304 A HN 0.374 nan 8.150 nan 0.000 0.455 305 I N -1.928 118.738 120.570 0.159 0.000 2.286 305 I HA -0.206 3.963 4.170 -0.001 0.000 0.245 305 I C 2.321 178.656 176.117 0.364 0.000 1.104 305 I CA 1.266 62.715 61.300 0.249 0.000 1.397 305 I CB -0.275 37.784 38.000 0.098 0.000 1.072 305 I HN 0.536 nan 8.210 nan 0.000 0.417 306 Y N 1.768 122.179 120.300 0.185 0.000 2.114 306 Y HA -0.343 4.206 4.550 -0.001 0.000 0.282 306 Y C 2.318 178.115 175.900 -0.172 0.000 1.165 306 Y CA 1.875 59.976 58.100 0.002 0.000 1.148 306 Y CB -0.372 38.026 38.460 -0.104 0.000 0.972 306 Y HN 0.234 nan 8.280 nan 0.000 0.504 307 Q N 0.085 119.756 119.800 -0.216 0.000 2.444 307 Q HA 0.045 4.384 4.340 -0.001 0.000 0.206 307 Q C 0.202 176.007 176.000 -0.325 0.000 0.948 307 Q CA 0.577 56.168 55.803 -0.354 0.000 0.946 307 Q CB 0.132 28.784 28.738 -0.144 0.000 1.027 307 Q HN 0.454 nan 8.270 nan 0.000 0.513 308 R N -0.589 119.750 120.500 -0.268 0.000 3.951 308 R HA -0.185 4.154 4.340 -0.001 0.000 0.352 308 R C 0.430 176.667 176.300 -0.105 0.000 1.178 308 R CA 0.743 56.591 56.100 -0.419 0.000 0.949 308 R CB -1.502 28.309 30.300 -0.815 0.000 1.452 308 R HN 0.185 nan 8.270 nan 0.000 0.540 309 K N 0.764 121.157 120.400 -0.012 0.000 2.432 309 K HA 0.077 4.396 4.320 -0.001 0.000 0.196 309 K C 0.988 177.641 176.600 0.087 0.000 1.038 309 K CA 0.553 56.852 56.287 0.020 0.000 0.986 309 K CB 0.304 32.803 32.500 -0.001 0.000 0.782 309 K HN 0.029 nan 8.250 nan 0.000 0.485 310 V N 3.125 123.153 119.914 0.190 0.000 2.637 310 V HA -0.036 4.084 4.120 -0.001 0.000 0.296 310 V C 0.128 176.333 176.094 0.185 0.000 1.046 310 V CA -0.228 62.186 62.300 0.190 0.000 1.066 310 V CB 0.712 32.679 31.823 0.240 0.000 0.968 310 V HN 0.224 nan 8.190 nan 0.000 0.483 311 E N 3.543 123.742 120.200 -0.002 0.000 2.217 311 E HA 0.500 4.850 4.350 -0.001 0.000 0.279 311 E C 0.252 176.649 176.600 -0.338 0.000 1.068 311 E CA -0.128 56.213 56.400 -0.099 0.000 0.882 311 E CB 0.664 30.296 29.700 -0.112 0.000 1.039 311 E HN 0.823 nan 8.360 nan 0.000 0.418 312 A N 5.372 127.976 122.820 -0.359 0.000 2.483 312 A HA 0.166 4.486 4.320 -0.001 0.000 0.238 312 A C -1.032 176.116 177.584 -0.727 0.000 1.070 312 A CA -0.991 50.595 52.037 -0.751 0.000 0.770 312 A CB -0.009 18.761 19.000 -0.383 0.000 1.008 312 A HN 0.614 nan 8.150 nan 0.000 0.497 313 P HA 0.034 nan 4.420 nan 0.000 0.222 313 P C -0.186 176.824 177.300 -0.483 0.000 1.153 313 P CA 1.098 63.646 63.100 -0.920 0.000 0.798 313 P CB 0.068 30.845 31.700 -1.539 0.000 0.796 314 F N -0.489 119.176 119.950 -0.475 0.000 2.635 314 F HA 0.529 5.056 4.527 -0.000 0.000 0.314 314 F C -1.915 173.823 175.800 -0.103 0.000 1.119 314 F CA -1.428 56.441 58.000 -0.219 0.000 1.000 314 F CB 1.095 40.026 39.000 -0.115 0.000 1.278 314 F HN -0.393 nan 8.300 nan 0.000 0.446 315 I N 7.866 127.822 120.570 -1.023 0.000 2.406 315 I HA 0.543 4.713 4.170 -0.001 0.000 0.290 315 I C -2.251 173.191 176.117 -1.125 0.000 0.999 315 I CA -2.481 58.360 61.300 -0.765 0.000 1.124 315 I CB 1.802 39.574 38.000 -0.381 0.000 1.289 315 I HN 0.413 nan 8.210 nan 0.000 0.441 316 P HA 0.287 nan 4.420 nan 0.000 0.274 316 P C -0.996 176.211 177.300 -0.155 0.000 1.256 316 P CA -0.631 62.291 63.100 -0.296 0.000 0.795 316 P CB 0.649 32.366 31.700 0.027 0.000 1.038 333 E N 2.397 122.617 120.200 0.034 0.000 2.250 333 E HA 0.252 4.601 4.350 -0.001 0.000 0.269 333 E C -0.475 176.148 176.600 0.038 0.000 1.018 333 E CA -0.773 55.646 56.400 0.032 0.000 0.873 333 E CB 1.528 31.246 29.700 0.030 0.000 1.134 333 E HN 0.413 nan 8.360 nan 0.000 0.403 334 E N 1.025 121.245 120.200 0.034 0.000 2.390 334 E HA 0.191 4.541 4.350 -0.001 0.000 0.261 334 E C -0.525 176.103 176.600 0.046 0.000 1.076 334 E CA 0.045 56.468 56.400 0.038 0.000 0.905 334 E CB 0.728 30.447 29.700 0.031 0.000 0.984 334 E HN 0.269 nan 8.360 nan 0.000 0.427 335 I N 2.900 123.505 120.570 0.058 0.000 2.418 335 I HA 0.261 4.431 4.170 -0.001 0.000 0.287 335 I C 0.040 176.195 176.117 0.064 0.000 1.008 335 I CA -0.521 60.822 61.300 0.072 0.000 1.104 335 I CB 1.538 39.608 38.000 0.116 0.000 1.264 335 I HN 0.218 nan 8.210 nan 0.000 0.438 336 R N 6.255 126.786 120.500 0.051 0.000 2.198 336 R HA 0.588 4.927 4.340 -0.001 0.000 0.339 336 R C -0.996 175.331 176.300 0.046 0.000 1.020 336 R CA -0.309 55.816 56.100 0.041 0.000 0.864 336 R CB 0.979 31.296 30.300 0.027 0.000 1.105 336 R HN 0.451 nan 8.270 nan 0.000 0.463 340 N N 3.719 122.428 118.700 0.016 0.000 2.392 340 N HA 0.266 5.006 4.740 -0.001 0.000 0.283 340 N C -0.824 174.698 175.510 0.020 0.000 1.003 340 N CA -0.257 52.803 53.050 0.016 0.000 0.892 340 N CB 2.387 40.882 38.487 0.014 0.000 1.193 340 N HN 0.343 nan 8.380 nan 0.000 0.487 341 E N 2.003 122.217 120.200 0.024 0.000 2.465 341 E HA -0.005 4.345 4.350 -0.001 0.000 0.260 341 E C -0.879 175.739 176.600 0.030 0.000 0.980 341 E CA 0.443 56.861 56.400 0.030 0.000 0.927 341 E CB 0.512 30.234 29.700 0.036 0.000 0.934 341 E HN 0.306 nan 8.360 nan 0.000 0.459 342 K N 3.106 123.523 120.400 0.029 0.000 2.435 342 K HA 0.337 4.657 4.320 -0.001 0.000 0.251 342 K C -0.329 176.305 176.600 0.057 0.000 0.954 342 K CA -0.842 55.467 56.287 0.038 0.000 0.820 342 K CB 1.593 34.103 32.500 0.015 0.000 1.292 342 K HN 0.519 nan 8.250 nan 0.000 0.436 343 C N 0.180 119.567 119.300 0.146 0.000 2.541 343 C HA 0.354 4.814 4.460 -0.001 0.000 0.284 343 C C 1.550 176.614 174.990 0.124 0.000 1.341 343 C CA 0.905 60.012 59.018 0.148 0.000 1.732 343 C CB -0.514 27.371 27.740 0.241 0.000 2.126 343 C HN 1.130 nan 8.230 nan 0.000 0.505 344 G N 1.405 110.317 108.800 0.186 0.000 2.992 344 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.229 344 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.229 344 G C 1.059 176.007 174.900 0.080 0.000 1.969 344 G CA 0.408 45.581 45.100 0.121 0.000 1.603 344 G HN 0.411 nan 8.290 nan 0.000 0.573 345 K N 1.000 121.412 120.400 0.021 0.000 2.044 345 K HA -0.073 4.246 4.320 -0.001 0.000 0.210 345 K C 1.926 178.467 176.600 -0.098 0.000 1.049 345 K CA 2.178 58.449 56.287 -0.027 0.000 0.927 345 K CB -0.333 32.144 32.500 -0.038 0.000 0.713 345 K HN 0.458 nan 8.250 nan 0.000 0.443 346 E N 0.351 120.434 120.200 -0.195 0.000 2.153 346 E HA -0.090 4.259 4.350 -0.001 0.000 0.194 346 E C 0.766 176.951 176.600 -0.693 0.000 0.988 346 E CA 1.149 57.248 56.400 -0.501 0.000 0.811 346 E CB -0.062 29.213 29.700 -0.708 0.000 0.746 346 E HN 0.412 nan 8.360 nan 0.000 0.466 347 F N -0.310 119.638 119.950 -0.003 0.000 2.772 347 F HA 0.205 4.731 4.527 -0.001 0.000 0.302 347 F C 1.580 177.429 175.800 0.080 0.000 1.136 347 F CA -0.217 57.804 58.000 0.035 0.000 1.322 347 F CB 0.122 39.108 39.000 -0.023 0.000 0.967 347 F HN -0.068 nan 8.300 nan 0.000 0.513 348 S N -0.733 115.042 115.700 0.125 0.000 2.419 348 S HA -0.190 4.280 4.470 -0.001 0.000 0.233 348 S C 1.581 176.249 174.600 0.112 0.000 1.016 348 S CA 1.304 59.570 58.200 0.110 0.000 0.974 348 S CB -0.256 62.972 63.200 0.047 0.000 0.786 348 S HN 0.532 nan 8.310 nan 0.000 0.492 349 E N -0.257 120.006 120.200 0.103 0.000 2.371 349 E HA 0.249 4.598 4.350 -0.001 0.000 0.194 349 E C 0.362 177.027 176.600 0.108 0.000 1.012 349 E CA -0.207 56.232 56.400 0.066 0.000 0.860 349 E CB 0.025 29.730 29.700 0.008 0.000 0.811 349 E HN 0.605 nan 8.360 nan 0.000 0.502 350 F N 0.000 120.004 119.950 0.091 0.000 2.286 350 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 350 F CA 0.000 58.062 58.000 0.103 0.000 1.383 350 F CB 0.000 39.090 39.000 0.150 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574