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_A 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 IPKFKGPGDT SNFDDYEEEE 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 0.000 176.133 176.094 0.065 0.000 1.182 15 V CA 0.000 62.319 62.300 0.032 0.000 1.235 15 V CB 0.000 31.808 31.823 -0.025 0.000 1.184 16 K N 0.480 120.919 120.400 0.064 0.000 2.358 16 K HA 0.343 4.681 4.320 0.030 0.000 0.200 16 K C 1.393 178.040 176.600 0.078 0.000 1.030 16 K CA 0.561 56.894 56.287 0.076 0.000 1.097 16 K CB 0.352 32.875 32.500 0.038 0.000 0.862 16 K HN 0.562 nan 8.250 nan 0.000 0.534 17 E N 0.960 121.210 120.200 0.083 0.000 2.274 17 E HA -0.187 4.181 4.350 0.030 0.000 0.194 17 E C 1.499 178.162 176.600 0.105 0.000 0.996 17 E CA 0.590 57.034 56.400 0.073 0.000 0.840 17 E CB -0.410 29.326 29.700 0.061 0.000 0.772 17 E HN 0.403 nan 8.360 nan 0.000 0.491 18 F N 1.836 121.792 119.950 0.009 0.000 2.134 18 F HA -0.164 4.381 4.527 0.030 0.000 0.299 18 F C 1.944 177.781 175.800 0.061 0.000 1.097 18 F CA 1.027 59.041 58.000 0.024 0.000 1.264 18 F CB -0.088 38.903 39.000 -0.016 0.000 1.001 18 F HN -0.043 nan 8.300 nan 0.000 0.479 19 L N 0.458 121.704 121.223 0.038 0.000 2.093 19 L HA -0.039 4.319 4.340 0.030 0.000 0.208 19 L C 2.731 179.552 176.870 -0.082 0.000 1.085 19 L CA 1.715 56.528 54.840 -0.045 0.000 0.755 19 L CB -1.939 40.154 42.059 0.056 0.000 0.904 19 L HN 0.267 nan 8.230 nan 0.000 0.435 20 A N -0.271 122.527 122.820 -0.038 0.000 1.865 20 A HA -0.298 4.040 4.320 0.030 0.000 0.217 20 A C 2.436 179.994 177.584 -0.043 0.000 1.191 20 A CA 2.181 54.200 52.037 -0.030 0.000 0.623 20 A CB -0.528 18.469 19.000 -0.006 0.000 0.826 20 A HN 0.415 nan 8.150 nan 0.000 0.444 21 K N -0.237 120.126 120.400 -0.063 0.000 2.026 21 K HA -0.037 4.300 4.320 0.030 0.000 0.208 21 K C 2.061 178.610 176.600 -0.085 0.000 1.048 21 K CA 1.515 57.764 56.287 -0.064 0.000 0.929 21 K CB -0.438 32.027 32.500 -0.059 0.000 0.713 21 K HN 0.306 nan 8.250 nan 0.000 0.439 22 A N 1.261 123.966 122.820 -0.191 0.000 1.940 22 A HA -0.214 4.124 4.320 0.030 0.000 0.219 22 A C 2.084 179.660 177.584 -0.012 0.000 1.176 22 A CA 1.945 53.910 52.037 -0.121 0.000 0.631 22 A CB -0.528 18.350 19.000 -0.204 0.000 0.814 22 A HN 0.461 nan 8.150 nan 0.000 0.446 23 K N -0.557 119.820 120.400 -0.038 0.000 2.228 23 K HA -0.089 4.249 4.320 0.030 0.000 0.202 23 K C 1.797 178.451 176.600 0.091 0.000 1.051 23 K CA 1.299 57.600 56.287 0.024 0.000 0.960 23 K CB -0.063 32.423 32.500 -0.024 0.000 0.743 23 K HN 0.583 nan 8.250 nan 0.000 0.458 24 E N 0.484 120.711 120.200 0.044 0.000 2.072 24 E HA -0.133 4.235 4.350 0.030 0.000 0.190 24 E C 1.500 178.132 176.600 0.054 0.000 0.982 24 E CA 1.198 57.622 56.400 0.040 0.000 0.803 24 E CB 0.149 29.860 29.700 0.017 0.000 0.755 24 E HN 0.301 nan 8.360 nan 0.000 0.453 25 D N 0.345 120.786 120.400 0.067 0.000 2.097 25 D HA -0.176 4.482 4.640 0.030 0.000 0.195 25 D C 1.763 178.138 176.300 0.125 0.000 0.989 25 D CA 0.835 54.884 54.000 0.082 0.000 0.827 25 D CB -0.299 40.552 40.800 0.085 0.000 0.966 25 D HN 0.131 nan 8.370 nan 0.000 0.456 26 F N 1.436 121.408 119.950 0.035 0.000 2.171 26 F HA -0.177 4.368 4.527 0.029 0.000 0.300 26 F C 1.985 177.843 175.800 0.096 0.000 1.090 26 F CA 0.774 58.811 58.000 0.062 0.000 1.293 26 F CB -0.148 38.849 39.000 -0.005 0.000 1.013 26 F HN -0.154 nan 8.300 nan 0.000 0.486 27 L N 0.715 121.896 121.223 -0.069 0.000 2.046 27 L HA -0.172 4.186 4.340 0.030 0.000 0.208 27 L C 2.397 179.224 176.870 -0.071 0.000 1.077 27 L CA 1.630 56.392 54.840 -0.131 0.000 0.747 27 L CB -1.198 40.854 42.059 -0.011 0.000 0.896 27 L HN 0.058 nan 8.230 nan 0.000 0.432 28 K N -0.086 120.296 120.400 -0.031 0.000 2.025 28 K HA -0.129 4.209 4.320 0.030 0.000 0.207 28 K C 2.039 178.618 176.600 -0.035 0.000 1.049 28 K CA 1.132 57.409 56.287 -0.018 0.000 0.933 28 K CB -0.174 32.325 32.500 -0.002 0.000 0.714 28 K HN 0.298 nan 8.250 nan 0.000 0.438 29 K N -0.249 120.127 120.400 -0.039 0.000 2.211 29 K HA -0.133 4.204 4.320 0.030 0.000 0.203 29 K C 1.853 178.397 176.600 -0.095 0.000 1.050 29 K CA 0.783 57.041 56.287 -0.048 0.000 0.945 29 K CB -0.062 32.439 32.500 0.002 0.000 0.732 29 K HN 0.305 nan 8.250 nan 0.000 0.451 30 W N 2.164 123.240 121.300 -0.372 0.000 2.379 30 W HA -0.147 4.530 4.660 0.028 0.000 0.307 30 W C 1.570 177.954 176.519 -0.224 0.000 1.200 30 W CA 1.382 58.485 57.345 -0.403 0.000 1.297 30 W CB 0.073 29.110 29.460 -0.705 0.000 1.140 30 W HN 0.142 nan 8.180 nan 0.000 0.507 31 E N 0.220 120.394 120.200 -0.043 0.000 2.106 31 E HA -0.130 4.238 4.350 0.030 0.000 0.192 31 E C 0.136 176.656 176.600 -0.134 0.000 0.984 31 E CA 1.449 57.810 56.400 -0.064 0.000 0.806 31 E CB -0.117 29.583 29.700 -0.000 0.000 0.750 31 E HN 0.054 nan 8.360 nan 0.000 0.458 32 S N 1.668 117.294 115.700 -0.123 0.000 2.395 32 S HA 0.440 4.928 4.470 0.030 0.000 0.207 32 S C -2.645 171.881 174.600 -0.124 0.000 1.454 32 S CA -1.409 56.725 58.200 -0.110 0.000 1.211 32 S CB 1.537 64.698 63.200 -0.065 0.000 1.093 32 S HN -0.043 nan 8.310 nan 0.000 0.472 33 P HA 0.516 nan 4.420 nan 0.000 0.290 33 P C -0.144 177.081 177.300 -0.124 0.000 1.276 33 P CA -0.377 62.619 63.100 -0.173 0.000 0.808 33 P CB 0.711 32.258 31.700 -0.255 0.000 0.966 34 A N 3.330 126.088 122.820 -0.103 0.000 2.561 34 A HA 0.085 4.422 4.320 0.030 0.000 0.234 34 A C 0.052 177.589 177.584 -0.077 0.000 1.055 34 A CA 0.550 52.545 52.037 -0.070 0.000 0.756 34 A CB -0.341 18.623 19.000 -0.059 0.000 0.986 34 A HN 0.586 nan 8.150 nan 0.000 0.505 35 Q N 0.421 120.204 119.800 -0.028 0.000 2.359 35 Q HA 0.321 4.678 4.340 0.030 0.000 0.274 35 Q C -0.614 175.428 176.000 0.069 0.000 1.074 35 Q CA -0.805 54.998 55.803 0.001 0.000 0.810 35 Q CB 1.738 30.479 28.738 0.004 0.000 1.342 35 Q HN 0.933 nan 8.270 nan 0.000 0.427 36 N N 0.530 119.311 118.700 0.136 0.000 2.705 36 N HA -0.182 4.576 4.740 0.030 0.000 0.255 36 N C 0.118 175.736 175.510 0.180 0.000 1.008 36 N CA 1.193 54.363 53.050 0.200 0.000 0.742 36 N CB -0.445 38.131 38.487 0.149 0.000 0.906 36 N HN 0.693 nan 8.380 nan 0.000 0.541 37 T N -3.094 111.605 114.554 0.241 0.000 3.122 37 T HA 0.648 5.016 4.350 0.030 0.000 0.250 37 T C 0.513 175.385 174.700 0.287 0.000 1.067 37 T CA 0.364 62.607 62.100 0.239 0.000 0.966 37 T CB 0.460 69.473 68.868 0.242 0.000 1.002 37 T HN 0.532 nan 8.240 nan 0.000 0.542 38 A N 0.177 123.090 122.820 0.156 0.000 2.557 38 A HA 0.713 5.051 4.320 0.030 0.000 0.292 38 A C -1.584 175.563 177.584 -0.729 0.000 1.139 38 A CA -1.079 50.835 52.037 -0.204 0.000 0.665 38 A CB 0.975 19.837 19.000 -0.229 0.000 1.285 38 A HN 0.600 nan 8.150 nan 0.000 0.433 39 H N -0.374 118.165 119.070 -0.885 0.000 2.821 39 H HA 0.558 5.132 4.556 0.030 0.000 0.373 39 H C 0.608 175.507 175.328 -0.715 0.000 1.165 39 H CA -0.931 54.568 56.048 -0.916 0.000 1.154 39 H CB 1.352 30.872 29.762 -0.403 0.000 1.765 39 H HN 0.565 nan 8.280 nan 0.000 0.549 40 L N 1.765 122.968 121.223 -0.034 0.000 1.991 40 L HA -0.276 4.082 4.340 0.030 0.000 0.221 40 L C 1.432 178.366 176.870 0.106 0.000 1.079 40 L CA 2.683 57.594 54.840 0.118 0.000 0.778 40 L CB -0.508 41.608 42.059 0.095 0.000 0.893 40 L HN 0.870 nan 8.230 nan 0.000 0.437 41 D N -1.833 118.514 120.400 -0.088 0.000 2.403 41 D HA -0.208 4.449 4.640 0.030 0.000 0.227 41 D C 1.595 177.736 176.300 -0.265 0.000 0.995 41 D CA 0.576 54.447 54.000 -0.214 0.000 0.928 41 D CB -0.230 40.364 40.800 -0.344 0.000 0.887 41 D HN 0.462 nan 8.370 nan 0.000 0.529 42 Q N -0.943 118.658 119.800 -0.332 0.000 2.403 42 Q HA 0.181 4.539 4.340 0.030 0.000 0.203 42 Q C -0.629 174.964 176.000 -0.679 0.000 0.932 42 Q CA 0.149 55.612 55.803 -0.567 0.000 0.945 42 Q CB 0.222 28.531 28.738 -0.714 0.000 1.045 42 Q HN 0.328 nan 8.270 nan 0.000 0.511 43 F N 0.095 120.000 119.950 -0.076 0.000 2.565 43 F HA 0.342 4.888 4.527 0.031 0.000 0.313 43 F C -0.112 175.662 175.800 -0.043 0.000 1.091 43 F CA -1.097 56.891 58.000 -0.019 0.000 0.915 43 F CB 1.717 40.729 39.000 0.019 0.000 1.208 43 F HN -0.231 nan 8.300 nan 0.000 0.453 44 E N 2.374 122.654 120.200 0.134 0.000 2.146 44 E HA 0.395 4.763 4.350 0.030 0.000 0.282 44 E C -0.695 175.939 176.600 0.057 0.000 0.989 44 E CA -0.809 55.624 56.400 0.054 0.000 0.799 44 E CB 1.204 30.902 29.700 -0.004 0.000 1.088 44 E HN 0.439 nan 8.360 nan 0.000 0.397 45 R N 3.008 123.538 120.500 0.050 0.000 2.390 45 R HA 0.303 4.661 4.340 0.030 0.000 0.291 45 R C 0.306 176.611 176.300 0.008 0.000 1.070 45 R CA 0.061 56.179 56.100 0.029 0.000 1.014 45 R CB 0.768 31.092 30.300 0.040 0.000 1.007 45 R HN 0.529 nan 8.270 nan 0.000 0.466 46 I N 0.926 121.490 120.570 -0.010 0.000 5.420 46 I HA 0.192 4.380 4.170 0.030 0.000 0.236 46 I C 0.141 176.260 176.117 0.004 0.000 0.905 46 I CA -0.278 61.018 61.300 -0.007 0.000 2.003 46 I CB 0.198 38.185 38.000 -0.021 0.000 1.473 46 I HN 0.278 nan 8.210 nan 0.000 0.475 47 K N 0.473 120.871 120.400 -0.004 0.000 2.259 47 K HA 0.426 4.764 4.320 0.030 0.000 0.249 47 K C -1.078 175.517 176.600 -0.008 0.000 0.942 47 K CA -0.552 55.745 56.287 0.017 0.000 0.816 47 K CB 1.936 34.461 32.500 0.042 0.000 1.155 47 K HN 0.130 nan 8.250 nan 0.000 0.428 48 T N 3.161 117.723 114.554 0.013 0.000 2.916 48 T HA 0.103 4.471 4.350 0.030 0.000 0.303 48 T C 1.080 175.768 174.700 -0.021 0.000 1.025 48 T CA 0.171 62.251 62.100 -0.035 0.000 1.142 48 T CB 0.291 69.143 68.868 -0.026 0.000 0.947 48 T HN 0.419 nan 8.240 nan 0.000 0.544 49 L N 1.947 123.071 121.223 -0.166 0.000 2.701 49 L HA 0.457 4.815 4.340 0.030 0.000 0.238 49 L C 1.189 177.917 176.870 -0.237 0.000 1.106 49 L CA -0.182 54.533 54.840 -0.207 0.000 0.898 49 L CB 0.403 42.148 42.059 -0.523 0.000 1.188 49 L HN 0.797 nan 8.230 nan 0.000 0.508 50 G N -1.368 107.104 108.800 -0.546 0.000 2.489 50 G HA2 0.433 4.411 3.960 0.030 0.000 0.291 50 G HA3 0.433 4.411 3.960 0.030 0.000 0.291 50 G C -1.690 172.791 174.900 -0.697 0.000 1.487 50 G CA -0.271 44.332 45.100 -0.828 0.000 0.795 50 G HN -0.330 nan 8.290 nan 0.000 0.513 51 T N -0.874 113.297 114.554 -0.637 0.000 2.886 51 T HA 0.769 5.137 4.350 0.030 0.000 0.292 51 T C 0.243 174.828 174.700 -0.191 0.000 1.012 51 T CA 0.366 62.264 62.100 -0.336 0.000 0.982 51 T CB 1.489 70.202 68.868 -0.258 0.000 1.018 51 T HN 1.345 nan 8.240 nan 0.000 0.451 52 G N 1.111 109.817 108.800 -0.156 0.000 2.600 52 G HA2 0.493 4.471 3.960 0.030 0.000 0.303 52 G HA3 0.493 4.471 3.960 0.030 0.000 0.303 52 G C 1.049 175.805 174.900 -0.240 0.000 1.253 52 G CA -0.420 44.575 45.100 -0.175 0.000 0.974 52 G HN 0.671 nan 8.290 nan 0.000 0.483 53 S N -0.733 114.715 115.700 -0.421 0.000 2.393 53 S HA -0.208 4.280 4.470 0.030 0.000 0.234 53 S C 1.715 175.932 174.600 -0.638 0.000 1.064 53 S CA 2.422 60.199 58.200 -0.705 0.000 1.088 53 S CB -0.340 62.048 63.200 -1.353 0.000 0.939 53 S HN 0.484 nan 8.310 nan 0.000 0.448 54 F N -0.499 119.433 119.950 -0.029 0.000 2.537 54 F HA 0.440 4.978 4.527 0.018 0.000 0.277 54 F C 1.535 177.295 175.800 -0.066 0.000 1.013 54 F CA 0.043 58.023 58.000 -0.033 0.000 1.332 54 F CB -0.857 38.129 39.000 -0.024 0.000 1.108 54 F HN 0.225 nan 8.300 nan 0.000 0.679 55 G N 0.294 109.135 108.800 0.068 0.000 3.209 55 G HA2 0.721 4.699 3.960 0.030 0.000 0.236 55 G HA3 0.721 4.699 3.960 0.030 0.000 0.236 55 G C -1.121 173.736 174.900 -0.071 0.000 1.329 55 G CA -0.928 44.160 45.100 -0.020 0.000 1.015 55 G HN 0.125 nan 8.290 nan 0.000 0.571 56 R N -1.697 118.750 120.500 -0.088 0.000 2.707 56 R HA 0.659 5.017 4.340 0.030 0.000 0.272 56 R C -2.136 174.101 176.300 -0.104 0.000 1.011 56 R CA -0.717 55.311 56.100 -0.119 0.000 0.893 56 R CB 1.773 32.005 30.300 -0.113 0.000 1.233 56 R HN 0.362 nan 8.270 nan 0.000 0.464 57 V N 3.179 123.016 119.914 -0.129 0.000 2.495 57 V HA 0.492 4.630 4.120 0.030 0.000 0.298 57 V C -0.041 175.986 176.094 -0.111 0.000 1.031 57 V CA -0.706 61.537 62.300 -0.095 0.000 0.871 57 V CB 1.763 33.540 31.823 -0.077 0.000 0.988 57 V HN 0.670 nan 8.190 nan 0.000 0.432 58 M N 4.554 124.108 119.600 -0.077 0.000 2.528 58 M HA 0.506 5.004 4.480 0.030 0.000 0.321 58 M C -0.649 175.595 176.300 -0.093 0.000 1.153 58 M CA -0.738 54.515 55.300 -0.078 0.000 0.951 58 M CB 2.235 34.810 32.600 -0.042 0.000 1.705 58 M HN 0.424 nan 8.290 nan 0.000 0.451 59 L N 2.596 123.741 121.223 -0.131 0.000 2.426 59 L HA 0.493 4.851 4.340 0.030 0.000 0.271 59 L C -1.178 175.621 176.870 -0.119 0.000 1.169 59 L CA 0.038 54.762 54.840 -0.192 0.000 0.836 59 L CB 0.941 42.846 42.059 -0.256 0.000 1.112 59 L HN 0.517 nan 8.230 nan 0.000 0.465 60 V N 5.100 124.943 119.914 -0.117 0.000 2.932 60 V HA 0.366 4.504 4.120 0.030 0.000 0.307 60 V C -0.790 175.257 176.094 -0.079 0.000 1.147 60 V CA -0.906 61.375 62.300 -0.031 0.000 0.951 60 V CB 2.594 34.428 31.823 0.018 0.000 1.031 60 V HN 0.778 nan 8.190 nan 0.000 0.426 61 K N 2.862 123.225 120.400 -0.062 0.000 2.450 61 K HA 0.465 4.803 4.320 0.030 0.000 0.257 61 K C -0.916 175.773 176.600 0.148 0.000 0.953 61 K CA -0.749 55.449 56.287 -0.150 0.000 0.844 61 K CB 0.809 33.093 32.500 -0.359 0.000 1.103 61 K HN 0.866 nan 8.250 nan 0.000 0.429 62 H N 3.606 122.758 119.070 0.137 0.000 3.026 62 H HA 0.049 4.622 4.556 0.030 0.000 0.289 62 H C 0.463 175.710 175.328 -0.136 0.000 1.022 62 H CA 0.814 56.810 56.048 -0.087 0.000 1.477 62 H CB 0.894 30.712 29.762 0.094 0.000 1.510 62 H HN 0.609 nan 8.280 nan 0.000 0.535 63 K N 3.137 123.295 120.400 -0.405 0.000 2.103 63 K HA -0.207 4.131 4.320 0.030 0.000 0.207 63 K C 1.915 178.326 176.600 -0.315 0.000 1.048 63 K CA 1.808 57.911 56.287 -0.306 0.000 0.930 63 K CB 0.197 32.517 32.500 -0.300 0.000 0.716 63 K HN 0.835 nan 8.250 nan 0.000 0.444 64 E N 0.078 119.960 120.200 -0.531 0.000 2.102 64 E HA -0.107 4.261 4.350 0.030 0.000 0.190 64 E C 1.621 178.137 176.600 -0.140 0.000 0.971 64 E CA 1.545 57.746 56.400 -0.332 0.000 0.821 64 E CB -0.050 29.428 29.700 -0.371 0.000 0.777 64 E HN 0.275 nan 8.360 nan 0.000 0.460 65 T N -3.473 111.056 114.554 -0.040 0.000 3.051 65 T HA 0.319 4.687 4.350 0.030 0.000 0.255 65 T C 1.659 176.420 174.700 0.101 0.000 1.085 65 T CA 0.502 62.669 62.100 0.112 0.000 1.109 65 T CB 0.377 69.410 68.868 0.275 0.000 0.921 65 T HN 0.455 nan 8.240 nan 0.000 0.488 66 G N 1.853 110.701 108.800 0.079 0.000 2.184 66 G HA2 -0.258 3.720 3.960 0.030 0.000 0.264 66 G HA3 -0.258 3.720 3.960 0.030 0.000 0.264 66 G C -0.075 174.922 174.900 0.162 0.000 0.975 66 G CA -0.043 45.112 45.100 0.091 0.000 0.642 66 G HN 0.612 nan 8.290 nan 0.000 0.536 67 N N 0.822 119.629 118.700 0.177 0.000 2.525 67 N HA 0.356 5.114 4.740 0.030 0.000 0.271 67 N C 0.163 175.621 175.510 -0.087 0.000 1.194 67 N CA 0.120 53.212 53.050 0.070 0.000 0.964 67 N CB 0.270 38.750 38.487 -0.013 0.000 1.126 67 N HN 0.461 nan 8.380 nan 0.000 0.452 68 H N 0.994 119.873 119.070 -0.318 0.000 2.472 68 H HA 0.326 4.900 4.556 0.030 0.000 0.335 68 H C -0.608 174.413 175.328 -0.511 0.000 1.136 68 H CA -0.129 55.754 56.048 -0.274 0.000 1.264 68 H CB 0.938 30.615 29.762 -0.142 0.000 1.486 68 H HN 0.453 nan 8.280 nan 0.000 0.517 69 Y N -0.628 119.779 120.300 0.178 0.000 2.638 69 Y HA 0.440 5.007 4.550 0.030 0.000 0.339 69 Y C -0.333 175.613 175.900 0.077 0.000 1.084 69 Y CA -1.105 57.108 58.100 0.187 0.000 1.068 69 Y CB 1.522 40.094 38.460 0.187 0.000 1.294 69 Y HN 0.668 nan 8.280 nan 0.000 0.480 70 A N 2.205 125.225 122.820 0.335 0.000 2.260 70 A HA 0.621 4.959 4.320 0.030 0.000 0.314 70 A C -0.777 176.866 177.584 0.098 0.000 1.257 70 A CA -0.588 51.553 52.037 0.174 0.000 0.871 70 A CB 0.219 19.353 19.000 0.224 0.000 1.166 70 A HN 0.765 nan 8.150 nan 0.000 0.522 71 M N 3.772 123.377 119.600 0.008 0.000 2.047 71 M HA 0.275 4.772 4.480 0.030 0.000 0.342 71 M C -0.188 176.097 176.300 -0.025 0.000 1.058 71 M CA -0.374 54.899 55.300 -0.045 0.000 0.991 71 M CB 0.360 32.887 32.600 -0.122 0.000 1.474 71 M HN 0.707 nan 8.290 nan 0.000 0.419 72 K N 5.253 125.644 120.400 -0.016 0.000 2.339 72 K HA 0.372 4.710 4.320 0.030 0.000 0.286 72 K C -1.306 175.248 176.600 -0.077 0.000 1.050 72 K CA -0.063 56.205 56.287 -0.033 0.000 0.956 72 K CB 0.524 33.021 32.500 -0.005 0.000 0.990 72 K HN 0.689 nan 8.250 nan 0.000 0.475 73 I N 5.205 125.707 120.570 -0.113 0.000 2.378 73 I HA 0.242 4.430 4.170 0.030 0.000 0.291 73 I C -1.041 174.914 176.117 -0.270 0.000 0.992 73 I CA -0.975 60.179 61.300 -0.243 0.000 1.154 73 I CB 1.362 39.272 38.000 -0.150 0.000 1.315 73 I HN 0.355 nan 8.210 nan 0.000 0.448 74 L N 5.724 126.699 121.223 -0.413 0.000 2.376 74 L HA 0.356 4.713 4.340 0.030 0.000 0.275 74 L C -0.264 176.377 176.870 -0.382 0.000 0.987 74 L CA -0.424 54.220 54.840 -0.327 0.000 0.828 74 L CB 1.462 43.319 42.059 -0.336 0.000 1.249 74 L HN 0.482 nan 8.230 nan 0.000 0.409 75 D N 3.564 123.819 120.400 -0.241 0.000 2.346 75 D HA 0.028 4.686 4.640 0.030 0.000 0.260 75 D C 0.984 177.159 176.300 -0.208 0.000 1.252 75 D CA 0.128 54.005 54.000 -0.205 0.000 0.895 75 D CB 1.091 41.829 40.800 -0.102 0.000 1.097 75 D HN 0.482 nan 8.370 nan 0.000 0.489 76 K N 2.776 123.009 120.400 -0.279 0.000 2.044 76 K HA -0.233 4.104 4.320 0.030 0.000 0.210 76 K C 1.879 178.471 176.600 -0.014 0.000 1.049 76 K CA 1.387 57.521 56.287 -0.255 0.000 0.927 76 K CB 0.084 32.436 32.500 -0.246 0.000 0.713 76 K HN 0.578 nan 8.250 nan 0.000 0.443 77 Q N 0.641 120.434 119.800 -0.012 0.000 2.119 77 Q HA -0.125 4.232 4.340 0.030 0.000 0.201 77 Q C 2.126 178.148 176.000 0.037 0.000 0.972 77 Q CA 1.040 56.860 55.803 0.029 0.000 0.847 77 Q CB -0.058 28.689 28.738 0.015 0.000 0.903 77 Q HN 0.246 nan 8.270 nan 0.000 0.433 78 K N 0.668 121.080 120.400 0.020 0.000 2.097 78 K HA -0.112 4.226 4.320 0.030 0.000 0.205 78 K C 1.945 178.596 176.600 0.084 0.000 1.050 78 K CA 0.913 57.231 56.287 0.051 0.000 0.938 78 K CB 0.166 32.692 32.500 0.045 0.000 0.718 78 K HN 0.041 nan 8.250 nan 0.000 0.442 79 V N 0.701 120.654 119.914 0.065 0.000 2.358 79 V HA -0.200 3.938 4.120 0.030 0.000 0.246 79 V C 2.292 178.456 176.094 0.116 0.000 1.047 79 V CA 1.291 63.645 62.300 0.090 0.000 1.035 79 V CB -0.112 31.764 31.823 0.088 0.000 0.658 79 V HN 0.106 nan 8.190 nan 0.000 0.452 80 V N -0.318 119.675 119.914 0.131 0.000 2.358 80 V HA -0.272 3.865 4.120 0.030 0.000 0.246 80 V C 2.424 178.552 176.094 0.057 0.000 1.047 80 V CA 2.094 64.443 62.300 0.082 0.000 1.035 80 V CB -0.676 31.190 31.823 0.072 0.000 0.658 80 V HN 0.498 nan 8.190 nan 0.000 0.452 81 K N -0.083 120.356 120.400 0.066 0.000 2.044 81 K HA -0.140 4.198 4.320 0.030 0.000 0.210 81 K C 1.597 178.246 176.600 0.082 0.000 1.049 81 K CA 1.585 57.911 56.287 0.066 0.000 0.927 81 K CB -0.189 32.352 32.500 0.067 0.000 0.713 81 K HN 0.394 nan 8.250 nan 0.000 0.443 82 L N 0.824 122.114 121.223 0.111 0.000 2.653 82 L HA 0.121 4.479 4.340 0.030 0.000 0.232 82 L C -0.154 176.777 176.870 0.102 0.000 1.169 82 L CA -0.031 54.899 54.840 0.150 0.000 0.951 82 L CB -0.017 42.215 42.059 0.287 0.000 1.181 82 L HN 0.154 nan 8.230 nan 0.000 0.460 83 K N 0.791 121.225 120.400 0.057 0.000 3.077 83 K HA -0.196 4.142 4.320 0.030 0.000 0.264 83 K C 0.070 176.673 176.600 0.004 0.000 1.008 83 K CA 0.311 56.611 56.287 0.022 0.000 0.740 83 K CB -0.857 31.658 32.500 0.025 0.000 1.273 83 K HN 0.388 nan 8.250 nan 0.000 0.477 84 Q N -0.376 119.423 119.800 -0.001 0.000 2.241 84 Q HA 0.240 4.598 4.340 0.030 0.000 0.296 84 Q C 1.303 177.326 176.000 0.038 0.000 0.889 84 Q CA -0.008 55.788 55.803 -0.010 0.000 1.089 84 Q CB 0.291 28.886 28.738 -0.238 0.000 1.195 84 Q HN 0.463 nan 8.270 nan 0.000 0.451 85 I N -0.113 120.460 120.570 0.005 0.000 2.188 85 I HA -0.209 3.979 4.170 0.030 0.000 0.237 85 I C 2.228 178.366 176.117 0.035 0.000 1.073 85 I CA 0.955 62.265 61.300 0.016 0.000 1.359 85 I CB 0.135 38.029 38.000 -0.176 0.000 1.083 85 I HN 0.147 nan 8.210 nan 0.000 0.412 86 E N 0.616 120.783 120.200 -0.055 0.000 2.118 86 E HA -0.244 4.123 4.350 0.030 0.000 0.195 86 E C 2.025 178.666 176.600 0.068 0.000 0.992 86 E CA 1.723 58.106 56.400 -0.028 0.000 0.804 86 E CB -0.227 29.415 29.700 -0.098 0.000 0.741 86 E HN 0.521 nan 8.360 nan 0.000 0.458 87 H N -1.571 117.551 119.070 0.088 0.000 2.353 87 H HA -0.074 4.498 4.556 0.026 0.000 0.300 87 H C 1.939 177.335 175.328 0.113 0.000 1.090 87 H CA 1.607 57.724 56.048 0.115 0.000 1.327 87 H CB 0.052 29.873 29.762 0.097 0.000 1.383 87 H HN 0.132 nan 8.280 nan 0.000 0.508 88 T N 0.796 115.487 114.554 0.229 0.000 2.821 88 T HA -0.093 4.274 4.350 0.030 0.000 0.267 88 T C 2.113 176.990 174.700 0.294 0.000 1.046 88 T CA 0.872 63.107 62.100 0.224 0.000 1.139 88 T CB -0.155 68.837 68.868 0.208 0.000 0.871 88 T HN 0.198 nan 8.240 nan 0.000 0.454 89 L N 1.004 122.393 121.223 0.277 0.000 2.056 89 L HA -0.070 4.287 4.340 0.030 0.000 0.207 89 L C 2.583 179.542 176.870 0.148 0.000 1.078 89 L CA 0.831 55.808 54.840 0.228 0.000 0.749 89 L CB -0.671 41.478 42.059 0.151 0.000 0.901 89 L HN 0.159 nan 8.230 nan 0.000 0.433 90 N N 0.330 119.145 118.700 0.193 0.000 2.094 90 N HA -0.263 4.495 4.740 0.030 0.000 0.191 90 N C 1.738 177.403 175.510 0.259 0.000 1.023 90 N CA 1.720 54.924 53.050 0.256 0.000 0.857 90 N CB -0.187 38.488 38.487 0.313 0.000 1.013 90 N HN 0.482 nan 8.380 nan 0.000 0.426 91 E N 0.785 121.130 120.200 0.242 0.000 2.028 91 E HA -0.174 4.193 4.350 0.030 0.000 0.191 91 E C 1.922 178.613 176.600 0.152 0.000 0.988 91 E CA 1.027 57.574 56.400 0.245 0.000 0.799 91 E CB 0.006 29.841 29.700 0.225 0.000 0.755 91 E HN 0.050 nan 8.360 nan 0.000 0.447 92 K N 0.939 121.391 120.400 0.086 0.000 2.026 92 K HA -0.190 4.148 4.320 0.030 0.000 0.208 92 K C 2.398 178.930 176.600 -0.114 0.000 1.048 92 K CA 1.513 57.746 56.287 -0.090 0.000 0.929 92 K CB -0.289 31.987 32.500 -0.373 0.000 0.713 92 K HN 0.084 nan 8.250 nan 0.000 0.439 93 R N 0.399 120.836 120.500 -0.104 0.000 2.083 93 R HA -0.081 4.276 4.340 0.030 0.000 0.237 93 R C 2.490 178.806 176.300 0.027 0.000 1.137 93 R CA 1.645 57.625 56.100 -0.200 0.000 0.951 93 R CB -0.258 29.774 30.300 -0.447 0.000 0.851 93 R HN 0.189 nan 8.270 nan 0.000 0.434 94 I N 0.489 121.212 120.570 0.256 0.000 2.179 94 I HA -0.308 3.880 4.170 0.030 0.000 0.242 94 I C 2.322 178.535 176.117 0.160 0.000 1.088 94 I CA 1.128 62.675 61.300 0.412 0.000 1.357 94 I CB -0.239 38.018 38.000 0.429 0.000 1.051 94 I HN 0.246 nan 8.210 nan 0.000 0.409 95 L N 0.570 121.773 121.223 -0.034 0.000 2.012 95 L HA -0.266 4.091 4.340 0.030 0.000 0.210 95 L C 2.727 179.555 176.870 -0.069 0.000 1.073 95 L CA 1.757 56.484 54.840 -0.188 0.000 0.748 95 L CB -0.505 41.438 42.059 -0.193 0.000 0.891 95 L HN 0.421 nan 8.230 nan 0.000 0.431 96 Q N -0.437 119.335 119.800 -0.047 0.000 2.364 96 Q HA -0.098 4.260 4.340 0.030 0.000 0.207 96 Q C 1.554 177.570 176.000 0.027 0.000 0.970 96 Q CA 1.567 57.345 55.803 -0.042 0.000 0.888 96 Q CB -0.299 28.379 28.738 -0.100 0.000 0.951 96 Q HN 0.362 nan 8.270 nan 0.000 0.469 97 A N 0.398 123.294 122.820 0.126 0.000 2.252 97 A HA 0.394 4.732 4.320 0.030 0.000 0.213 97 A C 0.746 178.567 177.584 0.394 0.000 1.188 97 A CA 0.235 52.410 52.037 0.229 0.000 0.863 97 A CB 0.211 19.374 19.000 0.272 0.000 0.893 97 A HN 0.315 nan 8.150 nan 0.000 0.495 98 V N -1.721 118.384 119.914 0.317 0.000 3.096 98 V HA 0.608 4.746 4.120 0.030 0.000 0.319 98 V C -0.418 175.815 176.094 0.231 0.000 1.082 98 V CA -0.982 61.528 62.300 0.350 0.000 1.022 98 V CB 1.594 33.605 31.823 0.313 0.000 1.103 98 V HN 0.397 nan 8.190 nan 0.000 0.455 99 N N 0.654 119.507 118.700 0.255 0.000 2.697 99 N HA 0.422 5.180 4.740 0.030 0.000 0.271 99 N C -2.396 173.113 175.510 -0.002 0.000 1.149 99 N CA -0.292 52.824 53.050 0.111 0.000 0.939 99 N CB 1.913 40.468 38.487 0.114 0.000 1.534 99 N HN 0.771 nan 8.380 nan 0.000 0.556 100 F N 4.344 124.120 119.950 -0.291 0.000 2.690 100 F HA 0.432 4.977 4.527 0.030 0.000 0.311 100 F C -2.155 173.414 175.800 -0.384 0.000 1.111 100 F CA -1.330 56.403 58.000 -0.446 0.000 1.003 100 F CB 1.804 40.359 39.000 -0.742 0.000 1.283 100 F HN 0.256 nan 8.300 nan 0.000 0.442 101 P HA -0.139 nan 4.420 nan 0.000 0.216 101 P C 0.739 177.630 177.300 -0.681 0.000 1.150 101 P CA 1.734 64.184 63.100 -1.083 0.000 0.843 101 P CB 0.001 30.592 31.700 -1.847 0.000 0.787 102 F N -2.116 117.724 119.950 -0.183 0.000 2.641 102 F HA 0.246 4.790 4.527 0.029 0.000 0.302 102 F C 0.844 176.737 175.800 0.156 0.000 1.098 102 F CA -0.562 57.459 58.000 0.035 0.000 1.318 102 F CB -0.791 38.264 39.000 0.092 0.000 1.035 102 F HN -0.207 nan 8.300 nan 0.000 0.551 103 L N 1.331 122.724 121.223 0.284 0.000 2.295 103 L HA 0.462 4.820 4.340 0.030 0.000 0.285 103 L C -0.020 176.962 176.870 0.187 0.000 1.035 103 L CA -1.323 53.696 54.840 0.299 0.000 0.806 103 L CB 1.518 43.761 42.059 0.307 0.000 1.214 103 L HN -0.209 nan 8.230 nan 0.000 0.426 104 V N 0.852 120.900 119.914 0.222 0.000 2.673 104 V HA 0.073 4.211 4.120 0.030 0.000 0.303 104 V C 0.268 176.417 176.094 0.092 0.000 1.046 104 V CA -0.771 61.625 62.300 0.160 0.000 1.126 104 V CB -0.310 31.633 31.823 0.199 0.000 0.934 104 V HN 0.640 nan 8.190 nan 0.000 0.487 105 K N 3.620 124.063 120.400 0.071 0.000 2.298 105 K HA 0.478 4.815 4.320 0.030 0.000 0.280 105 K C -0.418 176.197 176.600 0.025 0.000 1.032 105 K CA -0.344 55.961 56.287 0.030 0.000 0.958 105 K CB 0.938 33.451 32.500 0.022 0.000 0.978 105 K HN 0.681 nan 8.250 nan 0.000 0.472 106 L N 2.490 123.699 121.223 -0.023 0.000 2.349 106 L HA 0.115 4.473 4.340 0.030 0.000 0.275 106 L C 0.526 177.328 176.870 -0.113 0.000 1.115 106 L CA 0.808 55.622 54.840 -0.044 0.000 0.820 106 L CB 0.730 42.751 42.059 -0.063 0.000 1.135 106 L HN 0.667 nan 8.230 nan 0.000 0.445 107 E N 3.889 123.985 120.200 -0.173 0.000 2.306 107 E HA 0.232 4.600 4.350 0.030 0.000 0.201 107 E C -0.690 175.445 176.600 -0.776 0.000 0.874 107 E CA 0.658 56.764 56.400 -0.490 0.000 0.972 107 E CB 0.514 29.885 29.700 -0.548 0.000 0.957 107 E HN 0.558 nan 8.360 nan 0.000 0.492 108 F N -0.039 119.862 119.950 -0.082 0.000 2.626 108 F HA 0.407 4.951 4.527 0.029 0.000 0.311 108 F C -0.074 175.757 175.800 0.052 0.000 1.088 108 F CA -1.144 56.880 58.000 0.040 0.000 0.949 108 F CB 1.920 41.019 39.000 0.164 0.000 1.322 108 F HN -0.263 nan 8.300 nan 0.000 0.461 109 S N 1.239 117.128 115.700 0.315 0.000 2.579 109 S HA 0.945 5.433 4.470 0.030 0.000 0.272 109 S C -1.365 173.460 174.600 0.375 0.000 1.141 109 S CA -0.739 57.550 58.200 0.149 0.000 0.843 109 S CB 2.518 65.673 63.200 -0.076 0.000 1.122 109 S HN 1.072 nan 8.310 nan 0.000 0.468 110 F N -1.626 118.563 119.950 0.398 0.000 2.829 110 F HA 0.724 5.270 4.527 0.031 0.000 0.319 110 F C -1.802 174.243 175.800 0.408 0.000 1.153 110 F CA -1.206 56.999 58.000 0.341 0.000 0.912 110 F CB 0.796 39.897 39.000 0.168 0.000 1.292 110 F HN 0.832 nan 8.300 nan 0.000 0.447 111 K N 0.281 120.954 120.400 0.456 0.000 2.375 111 K HA 0.757 5.095 4.320 0.030 0.000 0.249 111 K C -1.917 174.834 176.600 0.252 0.000 0.942 111 K CA -0.787 55.635 56.287 0.226 0.000 0.806 111 K CB 2.799 35.315 32.500 0.027 0.000 1.227 111 K HN 0.717 nan 8.250 nan 0.000 0.430 112 D N 0.113 120.655 120.400 0.236 0.000 2.621 112 D HA 0.136 4.794 4.640 0.030 0.000 0.255 112 D C 0.297 176.631 176.300 0.056 0.000 1.122 112 D CA -0.832 53.240 54.000 0.121 0.000 1.096 112 D CB 0.262 41.150 40.800 0.148 0.000 1.282 112 D HN 0.667 nan 8.370 nan 0.000 0.619 113 N N -0.980 117.744 118.700 0.039 0.000 2.111 113 N HA -0.207 4.551 4.740 0.030 0.000 0.197 113 N C 1.035 176.542 175.510 -0.005 0.000 1.011 113 N CA 1.794 54.857 53.050 0.022 0.000 0.880 113 N CB -0.052 38.452 38.487 0.027 0.000 1.031 113 N HN 0.257 nan 8.380 nan 0.000 0.444 114 S N -1.021 114.670 115.700 -0.015 0.000 2.539 114 S HA 0.185 4.673 4.470 0.030 0.000 0.226 114 S C -0.049 174.440 174.600 -0.185 0.000 1.054 114 S CA -0.295 57.865 58.200 -0.067 0.000 0.910 114 S CB 0.488 63.669 63.200 -0.032 0.000 0.818 114 S HN 0.252 nan 8.310 nan 0.000 0.490 115 N N 0.869 119.412 118.700 -0.262 0.000 2.262 115 N HA 0.485 5.243 4.740 0.030 0.000 0.295 115 N C -1.344 173.713 175.510 -0.755 0.000 1.161 115 N CA -0.464 52.239 53.050 -0.579 0.000 0.767 115 N CB 1.518 39.480 38.487 -0.875 0.000 1.499 115 N HN 0.065 nan 8.380 nan 0.000 0.476 116 L N 1.179 121.832 121.223 -0.949 0.000 2.357 116 L HA 0.495 4.853 4.340 0.030 0.000 0.273 116 L C -0.944 175.340 176.870 -0.977 0.000 1.080 116 L CA -0.551 53.619 54.840 -1.118 0.000 0.803 116 L CB 0.266 41.459 42.059 -1.443 0.000 1.174 116 L HN 0.427 nan 8.230 nan 0.000 0.443 117 Y N 1.866 121.849 120.300 -0.528 0.000 2.421 117 Y HA 0.589 5.158 4.550 0.033 0.000 0.339 117 Y C -0.330 175.364 175.900 -0.343 0.000 0.996 117 Y CA -0.715 57.062 58.100 -0.539 0.000 1.046 117 Y CB 2.030 39.841 38.460 -1.081 0.000 1.226 117 Y HN 0.413 nan 8.280 nan 0.000 0.445 118 M N 4.027 123.596 119.600 -0.052 0.000 2.151 118 M HA 0.521 5.019 4.480 0.030 0.000 0.290 118 M C -1.513 174.768 176.300 -0.030 0.000 0.965 118 M CA -0.769 54.530 55.300 -0.001 0.000 0.930 118 M CB 1.940 34.583 32.600 0.071 0.000 1.560 118 M HN 0.315 nan 8.290 nan 0.000 0.438 119 V N 4.851 124.751 119.914 -0.022 0.000 2.370 119 V HA 0.561 4.699 4.120 0.030 0.000 0.279 119 V C -0.107 176.010 176.094 0.040 0.000 1.029 119 V CA -0.270 62.020 62.300 -0.016 0.000 0.870 119 V CB 1.382 33.172 31.823 -0.054 0.000 0.984 119 V HN 0.898 nan 8.190 nan 0.000 0.451 120 M N 2.350 122.013 119.600 0.106 0.000 2.761 120 M HA 0.501 4.999 4.480 0.030 0.000 0.305 120 M C -0.036 176.462 176.300 0.329 0.000 1.235 120 M CA -0.699 54.696 55.300 0.159 0.000 0.850 120 M CB 1.918 34.608 32.600 0.150 0.000 1.744 120 M HN 0.663 nan 8.290 nan 0.000 0.480 121 E N 0.867 121.250 120.200 0.305 0.000 2.481 121 E HA -0.097 4.271 4.350 0.030 0.000 0.263 121 E C -1.547 175.275 176.600 0.370 0.000 0.992 121 E CA 0.061 56.680 56.400 0.365 0.000 0.938 121 E CB 0.561 30.394 29.700 0.222 0.000 0.933 121 E HN 0.463 nan 8.360 nan 0.000 0.453 122 Y N 4.770 125.202 120.300 0.220 0.000 2.393 122 Y HA 0.287 4.855 4.550 0.029 0.000 0.338 122 Y C -0.991 175.019 175.900 0.183 0.000 1.029 122 Y CA -0.813 57.397 58.100 0.184 0.000 1.239 122 Y CB 0.710 39.265 38.460 0.158 0.000 1.170 122 Y HN 0.234 nan 8.280 nan 0.000 0.515 123 V N 10.323 130.146 119.914 -0.152 0.000 2.311 123 V HA 0.258 4.396 4.120 0.030 0.000 0.275 123 V C -1.838 174.051 176.094 -0.341 0.000 1.022 123 V CA -1.302 60.891 62.300 -0.177 0.000 0.830 123 V CB 1.265 33.129 31.823 0.067 0.000 1.012 123 V HN 0.733 nan 8.190 nan 0.000 0.452 124 P HA 0.108 nan 4.420 nan 0.000 0.251 124 P C 1.418 178.729 177.300 0.019 0.000 1.223 124 P CA 0.444 63.379 63.100 -0.274 0.000 0.796 124 P CB 0.498 32.096 31.700 -0.170 0.000 1.068 125 G N -0.192 108.582 108.800 -0.044 0.000 2.679 125 G HA2 0.297 4.275 3.960 0.030 0.000 0.212 125 G HA3 0.297 4.275 3.960 0.030 0.000 0.212 125 G C 0.827 175.703 174.900 -0.039 0.000 1.137 125 G CA 0.437 45.521 45.100 -0.027 0.000 0.787 125 G HN 0.583 nan 8.290 nan 0.000 0.534 126 G N -0.263 108.243 108.800 -0.489 0.000 2.829 126 G HA2 -0.157 3.821 3.960 0.030 0.000 0.628 126 G HA3 -0.157 3.821 3.960 0.030 0.000 0.628 126 G C -0.391 174.411 174.900 -0.163 0.000 1.412 126 G CA -0.402 44.109 45.100 -0.982 0.000 0.864 126 G HN 0.506 nan 8.290 nan 0.000 0.544 127 E N 0.046 120.225 120.200 -0.035 0.000 2.366 127 E HA 0.361 4.729 4.350 0.030 0.000 0.266 127 E C 1.725 178.489 176.600 0.274 0.000 1.051 127 E CA -0.159 56.353 56.400 0.187 0.000 0.884 127 E CB 0.992 30.851 29.700 0.264 0.000 1.006 127 E HN 0.562 nan 8.360 nan 0.000 0.417 128 M N 2.741 122.499 119.600 0.264 0.000 2.106 128 M HA -0.223 4.274 4.480 0.030 0.000 0.259 128 M C 1.762 178.242 176.300 0.300 0.000 1.068 128 M CA 1.670 57.151 55.300 0.302 0.000 1.100 128 M CB -0.154 32.543 32.600 0.162 0.000 1.351 128 M HN 0.746 nan 8.290 nan 0.000 0.404 129 F N 1.121 121.146 119.950 0.126 0.000 2.045 129 F HA -0.381 4.165 4.527 0.033 0.000 0.297 129 F C 2.658 178.482 175.800 0.041 0.000 1.114 129 F CA 2.763 60.810 58.000 0.079 0.000 1.207 129 F CB -0.831 38.215 39.000 0.077 0.000 0.964 129 F HN 0.421 nan 8.300 nan 0.000 0.486 130 S N -0.417 115.314 115.700 0.051 0.000 2.356 130 S HA -0.266 4.222 4.470 0.030 0.000 0.223 130 S C 2.069 176.532 174.600 -0.228 0.000 1.032 130 S CA 1.416 59.530 58.200 -0.144 0.000 1.005 130 S CB -1.301 61.856 63.200 -0.071 0.000 0.867 130 S HN 0.606 nan 8.310 nan 0.000 0.449 131 H N 1.467 120.541 119.070 0.006 0.000 2.319 131 H HA -0.075 4.499 4.556 0.030 0.000 0.297 131 H C 2.314 177.612 175.328 -0.051 0.000 1.097 131 H CA 1.806 57.860 56.048 0.009 0.000 1.285 131 H CB -0.772 29.056 29.762 0.110 0.000 1.368 131 H HN 0.412 nan 8.280 nan 0.000 0.495 132 L N 1.366 122.582 121.223 -0.011 0.000 2.046 132 L HA -0.134 4.224 4.340 0.030 0.000 0.208 132 L C 2.470 179.125 176.870 -0.358 0.000 1.077 132 L CA 1.452 56.058 54.840 -0.390 0.000 0.747 132 L CB -0.271 41.473 42.059 -0.525 0.000 0.896 132 L HN -0.008 nan 8.230 nan 0.000 0.432 133 R N -0.303 119.962 120.500 -0.391 0.000 2.092 133 R HA -0.156 4.201 4.340 0.030 0.000 0.231 133 R C 2.387 178.559 176.300 -0.213 0.000 1.119 133 R CA 1.573 57.459 56.100 -0.357 0.000 0.970 133 R CB -0.683 29.316 30.300 -0.502 0.000 0.864 133 R HN 0.464 nan 8.270 nan 0.000 0.440 134 R N 1.637 122.034 120.500 -0.171 0.000 2.066 134 R HA -0.072 4.286 4.340 0.030 0.000 0.232 134 R C 2.279 178.529 176.300 -0.083 0.000 1.131 134 R CA 1.630 57.667 56.100 -0.105 0.000 0.955 134 R CB -0.245 30.007 30.300 -0.080 0.000 0.851 134 R HN 0.342 nan 8.270 nan 0.000 0.432 135 I N -2.816 117.706 120.570 -0.080 0.000 3.684 135 I HA 0.377 4.565 4.170 0.030 0.000 0.304 135 I C 1.097 177.164 176.117 -0.082 0.000 1.278 135 I CA 0.621 61.885 61.300 -0.059 0.000 1.272 135 I CB 0.609 38.602 38.000 -0.011 0.000 1.029 135 I HN 0.429 nan 8.210 nan 0.000 0.458 136 G N 2.724 111.449 108.800 -0.126 0.000 5.219 136 G HA2 -0.288 3.690 3.960 0.030 0.000 0.267 136 G HA3 -0.288 3.690 3.960 0.030 0.000 0.267 136 G C 0.428 175.226 174.900 -0.169 0.000 1.495 136 G CA 0.292 45.326 45.100 -0.110 0.000 0.988 136 G HN 0.774 nan 8.290 nan 0.000 0.707 137 R N -0.660 119.746 120.500 -0.156 0.000 2.817 137 R HA 0.736 5.094 4.340 0.030 0.000 0.268 137 R C -1.309 174.930 176.300 -0.102 0.000 1.027 137 R CA -0.986 54.987 56.100 -0.211 0.000 0.928 137 R CB 0.842 31.094 30.300 -0.080 0.000 1.228 137 R HN 0.308 nan 8.270 nan 0.000 0.469 138 F N 0.986 120.931 119.950 -0.008 0.000 2.397 138 F HA 0.351 4.896 4.527 0.030 0.000 0.331 138 F C 1.169 176.903 175.800 -0.110 0.000 1.090 138 F CA -1.063 56.924 58.000 -0.022 0.000 1.065 138 F CB 1.698 40.768 39.000 0.117 0.000 1.184 138 F HN 0.735 nan 8.300 nan 0.000 0.499 139 S N 1.006 116.680 115.700 -0.044 0.000 2.580 139 S HA 0.039 4.527 4.470 0.030 0.000 0.266 139 S C 0.962 175.535 174.600 -0.046 0.000 1.354 139 S CA -0.336 57.764 58.200 -0.167 0.000 1.008 139 S CB 0.486 63.448 63.200 -0.396 0.000 0.898 139 S HN 0.699 nan 8.310 nan 0.000 0.555 140 E N 1.268 121.437 120.200 -0.051 0.000 2.077 140 E HA -0.077 4.291 4.350 0.030 0.000 0.193 140 E C -0.769 175.805 176.600 -0.043 0.000 0.989 140 E CA 1.264 57.699 56.400 0.058 0.000 0.800 140 E CB -1.240 28.532 29.700 0.120 0.000 0.746 140 E HN 0.611 nan 8.360 nan 0.000 0.452 141 P HA -0.150 nan 4.420 nan 0.000 0.218 141 P C 0.834 178.101 177.300 -0.056 0.000 1.149 141 P CA 1.295 64.311 63.100 -0.140 0.000 0.817 141 P CB -0.038 31.612 31.700 -0.083 0.000 0.785 142 H N -0.945 117.985 119.070 -0.232 0.000 2.333 142 H HA 0.060 4.634 4.556 0.030 0.000 0.302 142 H C 1.980 177.156 175.328 -0.253 0.000 1.075 142 H CA 0.804 56.634 56.048 -0.364 0.000 1.348 142 H CB -0.224 29.314 29.762 -0.374 0.000 1.393 142 H HN 0.065 nan 8.280 nan 0.000 0.509 143 A N 1.517 124.443 122.820 0.177 0.000 1.933 143 A HA -0.205 4.132 4.320 0.030 0.000 0.218 143 A C 2.316 180.094 177.584 0.323 0.000 1.175 143 A CA 1.530 53.779 52.037 0.353 0.000 0.628 143 A CB -0.547 18.686 19.000 0.388 0.000 0.814 143 A HN 0.311 nan 8.150 nan 0.000 0.444 144 R N -1.486 119.079 120.500 0.109 0.000 2.081 144 R HA -0.148 4.210 4.340 0.030 0.000 0.235 144 R C 2.009 178.328 176.300 0.032 0.000 1.131 144 R CA 1.845 57.868 56.100 -0.127 0.000 0.960 144 R CB -0.469 29.372 30.300 -0.764 0.000 0.856 144 R HN 0.538 nan 8.270 nan 0.000 0.436 145 F N 0.396 120.183 119.950 -0.272 0.000 2.102 145 F HA -0.236 4.308 4.527 0.030 0.000 0.298 145 F C 1.445 177.078 175.800 -0.278 0.000 1.105 145 F CA 1.352 59.121 58.000 -0.384 0.000 1.239 145 F CB -0.304 38.340 39.000 -0.593 0.000 0.991 145 F HN -0.004 nan 8.300 nan 0.000 0.474 146 Y N 0.881 121.194 120.300 0.022 0.000 2.145 146 Y HA -0.126 4.443 4.550 0.031 0.000 0.286 146 Y C 2.724 178.598 175.900 -0.043 0.000 1.145 146 Y CA 0.715 58.772 58.100 -0.073 0.000 1.148 146 Y CB -1.684 36.828 38.460 0.087 0.000 0.981 146 Y HN 0.196 nan 8.280 nan 0.000 0.507 147 A N 0.208 123.214 122.820 0.310 0.000 1.908 147 A HA -0.183 4.155 4.320 0.030 0.000 0.218 147 A C 2.531 180.275 177.584 0.266 0.000 1.181 147 A CA 2.207 54.475 52.037 0.384 0.000 0.627 147 A CB -1.260 18.160 19.000 0.701 0.000 0.818 147 A HN 0.411 nan 8.150 nan 0.000 0.445 148 A N -0.900 121.981 122.820 0.101 0.000 1.902 148 A HA -0.231 4.106 4.320 0.030 0.000 0.217 148 A C 2.114 179.717 177.584 0.031 0.000 1.181 148 A CA 1.771 53.752 52.037 -0.094 0.000 0.623 148 A CB -0.592 18.054 19.000 -0.591 0.000 0.818 148 A HN 0.653 nan 8.150 nan 0.000 0.443 149 Q N -0.735 118.931 119.800 -0.223 0.000 2.096 149 Q HA -0.143 4.215 4.340 0.030 0.000 0.204 149 Q C 1.955 177.928 176.000 -0.045 0.000 0.982 149 Q CA 1.427 57.023 55.803 -0.345 0.000 0.850 149 Q CB -0.248 28.000 28.738 -0.818 0.000 0.901 149 Q HN 0.612 nan 8.270 nan 0.000 0.422 150 I N -0.163 120.354 120.570 -0.088 0.000 2.315 150 I HA -0.190 3.998 4.170 0.030 0.000 0.248 150 I C 2.246 178.241 176.117 -0.204 0.000 1.117 150 I CA 0.954 62.105 61.300 -0.249 0.000 1.404 150 I CB -1.148 36.659 38.000 -0.321 0.000 1.071 150 I HN 0.064 nan 8.210 nan 0.000 0.419 151 V N 1.135 121.106 119.914 0.096 0.000 2.255 151 V HA -0.270 3.867 4.120 0.030 0.000 0.247 151 V C 2.650 178.905 176.094 0.269 0.000 1.051 151 V CA 1.615 64.086 62.300 0.285 0.000 1.018 151 V CB -0.594 31.357 31.823 0.213 0.000 0.641 151 V HN 0.315 nan 8.190 nan 0.000 0.445 152 L N -0.275 121.146 121.223 0.330 0.000 2.079 152 L HA -0.190 4.168 4.340 0.030 0.000 0.210 152 L C 2.581 179.644 176.870 0.322 0.000 1.081 152 L CA 2.026 57.121 54.840 0.425 0.000 0.752 152 L CB -0.957 41.526 42.059 0.707 0.000 0.896 152 L HN 0.395 nan 8.230 nan 0.000 0.433 153 T N -0.731 114.008 114.554 0.309 0.000 2.857 153 T HA -0.090 4.278 4.350 0.030 0.000 0.266 153 T C 1.654 176.413 174.700 0.098 0.000 1.048 153 T CA 0.916 63.079 62.100 0.105 0.000 1.139 153 T CB -0.160 68.854 68.868 0.242 0.000 0.874 153 T HN 0.062 nan 8.240 nan 0.000 0.455 154 F N 1.585 121.437 119.950 -0.164 0.000 2.206 154 F HA 0.141 4.685 4.527 0.029 0.000 0.298 154 F C 2.436 177.987 175.800 -0.416 0.000 1.090 154 F CA 0.044 57.734 58.000 -0.516 0.000 1.323 154 F CB -0.962 37.534 39.000 -0.841 0.000 1.028 154 F HN 0.250 nan 8.300 nan 0.000 0.492 155 E N -0.500 119.797 120.200 0.163 0.000 2.070 155 E HA -0.332 4.036 4.350 0.030 0.000 0.197 155 E C 2.284 178.911 176.600 0.046 0.000 1.004 155 E CA 1.814 58.314 56.400 0.167 0.000 0.805 155 E CB -0.511 29.286 29.700 0.162 0.000 0.744 155 E HN 0.444 nan 8.360 nan 0.000 0.451 156 Y N 0.871 121.063 120.300 -0.180 0.000 2.114 156 Y HA -0.171 4.396 4.550 0.029 0.000 0.284 156 Y C 1.918 177.684 175.900 -0.224 0.000 1.143 156 Y CA 1.768 59.697 58.100 -0.286 0.000 1.135 156 Y CB -0.269 37.705 38.460 -0.810 0.000 0.980 156 Y HN 0.022 nan 8.280 nan 0.000 0.499 157 L N -0.781 120.255 121.223 -0.311 0.000 2.109 157 L HA -0.200 4.158 4.340 0.030 0.000 0.207 157 L C 2.429 179.181 176.870 -0.197 0.000 1.086 157 L CA 1.188 55.836 54.840 -0.319 0.000 0.760 157 L CB -0.808 41.240 42.059 -0.019 0.000 0.910 157 L HN 0.294 nan 8.230 nan 0.000 0.437 158 H N -0.281 118.668 119.070 -0.203 0.000 2.387 158 H HA -0.113 4.461 4.556 0.029 0.000 0.299 158 H C 2.603 177.824 175.328 -0.179 0.000 1.090 158 H CA 1.350 57.302 56.048 -0.160 0.000 1.332 158 H CB -0.456 29.281 29.762 -0.041 0.000 1.386 158 H HN 0.364 nan 8.280 nan 0.000 0.516 159 S N 0.109 115.759 115.700 -0.084 0.000 2.474 159 S HA -0.070 4.418 4.470 0.030 0.000 0.235 159 S C 1.471 175.921 174.600 -0.250 0.000 0.997 159 S CA 0.657 58.774 58.200 -0.138 0.000 0.949 159 S CB -0.187 62.935 63.200 -0.129 0.000 0.766 159 S HN 0.096 nan 8.310 nan 0.000 0.517 160 L N 1.974 122.948 121.223 -0.416 0.000 2.653 160 L HA 0.349 4.707 4.340 0.030 0.000 0.231 160 L C 0.155 176.770 176.870 -0.424 0.000 1.153 160 L CA 0.072 54.569 54.840 -0.571 0.000 0.933 160 L CB -1.190 40.175 42.059 -1.156 0.000 1.175 160 L HN 0.247 nan 8.230 nan 0.000 0.473 161 D N -0.044 120.200 120.400 -0.259 0.000 2.723 161 D HA -0.210 4.448 4.640 0.030 0.000 0.236 161 D C -0.127 176.060 176.300 -0.189 0.000 1.138 161 D CA 0.441 54.327 54.000 -0.191 0.000 0.676 161 D CB -0.539 40.164 40.800 -0.161 0.000 1.069 161 D HN 0.075 nan 8.370 nan 0.000 0.430 162 L N 1.185 122.301 121.223 -0.179 0.000 2.296 162 L HA 0.556 4.914 4.340 0.030 0.000 0.286 162 L C 0.418 177.304 176.870 0.028 0.000 1.023 162 L CA -0.740 54.049 54.840 -0.085 0.000 0.812 162 L CB 1.641 43.621 42.059 -0.131 0.000 1.223 162 L HN 0.185 nan 8.230 nan 0.000 0.421 163 I N 1.544 122.130 120.570 0.026 0.000 2.530 163 I HA 0.286 4.474 4.170 0.030 0.000 0.297 163 I C -0.422 175.756 176.117 0.102 0.000 1.011 163 I CA -0.497 60.815 61.300 0.019 0.000 1.107 163 I CB 2.123 40.062 38.000 -0.101 0.000 1.285 163 I HN 0.686 nan 8.210 nan 0.000 0.436 164 Y N 6.888 127.136 120.300 -0.085 0.000 2.239 164 Y HA 0.309 4.879 4.550 0.033 0.000 0.293 164 Y C 1.381 177.298 175.900 0.029 0.000 1.126 164 Y CA 1.144 59.217 58.100 -0.045 0.000 1.128 164 Y CB 0.246 38.648 38.460 -0.097 0.000 1.066 164 Y HN 0.758 nan 8.280 nan 0.000 0.516 165 R N -0.336 120.090 120.500 -0.123 0.000 3.804 165 R HA -0.196 4.162 4.340 0.030 0.000 0.459 165 R C -0.736 175.513 176.300 -0.085 0.000 1.009 165 R CA 1.049 57.103 56.100 -0.077 0.000 1.210 165 R CB -2.151 28.142 30.300 -0.012 0.000 1.860 165 R HN 0.415 nan 8.270 nan 0.000 0.526 166 D N 0.334 120.519 120.400 -0.357 0.000 2.914 166 D HA 0.153 4.811 4.640 0.030 0.000 0.349 166 D C -0.866 175.500 176.300 0.110 0.000 1.540 166 D CA -0.418 53.505 54.000 -0.129 0.000 0.778 166 D CB 0.386 41.058 40.800 -0.213 0.000 1.213 166 D HN 0.038 nan 8.370 nan 0.000 0.451 167 L N 2.262 123.715 121.223 0.384 0.000 2.499 167 L HA 0.312 4.670 4.340 0.030 0.000 0.273 167 L C -0.111 176.698 176.870 -0.101 0.000 1.195 167 L CA 0.901 55.984 54.840 0.405 0.000 0.882 167 L CB -0.117 42.272 42.059 0.550 0.000 1.133 167 L HN 0.251 nan 8.230 nan 0.000 0.483 168 K N 2.863 123.160 120.400 -0.171 0.000 2.675 168 K HA 0.368 4.706 4.320 0.030 0.000 0.280 168 K C -2.821 173.730 176.600 -0.081 0.000 0.993 168 K CA -1.250 54.741 56.287 -0.494 0.000 0.863 168 K CB 0.546 32.688 32.500 -0.597 0.000 1.438 168 K HN 0.055 nan 8.250 nan 0.000 0.389 169 P HA -0.223 nan 4.420 nan 0.000 0.217 169 P C 0.322 177.748 177.300 0.209 0.000 1.151 169 P CA 1.601 64.823 63.100 0.203 0.000 0.849 169 P CB 0.150 32.063 31.700 0.355 0.000 0.787 170 E N -1.381 118.895 120.200 0.127 0.000 2.204 170 E HA -0.121 4.247 4.350 0.030 0.000 0.195 170 E C 1.310 177.963 176.600 0.088 0.000 0.990 170 E CA 0.901 57.331 56.400 0.052 0.000 0.821 170 E CB -0.545 29.060 29.700 -0.158 0.000 0.750 170 E HN 0.267 nan 8.360 nan 0.000 0.477 171 N N -0.441 118.307 118.700 0.081 0.000 2.236 171 N HA 0.098 4.856 4.740 0.030 0.000 0.196 171 N C -0.544 175.040 175.510 0.124 0.000 1.114 171 N CA 0.179 53.294 53.050 0.108 0.000 0.859 171 N CB 0.574 39.134 38.487 0.122 0.000 0.982 171 N HN 0.109 nan 8.380 nan 0.000 0.493 172 L N 1.764 123.053 121.223 0.109 0.000 2.264 172 L HA 0.418 4.776 4.340 0.030 0.000 0.287 172 L C -0.225 176.705 176.870 0.100 0.000 1.039 172 L CA -0.330 54.557 54.840 0.078 0.000 0.829 172 L CB 1.031 43.106 42.059 0.027 0.000 1.211 172 L HN -0.202 nan 8.230 nan 0.000 0.427 173 L N 4.014 125.308 121.223 0.118 0.000 2.343 173 L HA 0.490 4.848 4.340 0.030 0.000 0.275 173 L C -0.128 176.781 176.870 0.065 0.000 1.056 173 L CA -0.903 54.016 54.840 0.131 0.000 0.804 173 L CB 2.105 44.282 42.059 0.195 0.000 1.203 173 L HN 0.393 nan 8.230 nan 0.000 0.440 174 I N 1.830 122.419 120.570 0.032 0.000 2.304 174 I HA 0.139 4.327 4.170 0.030 0.000 0.291 174 I C 0.082 176.170 176.117 -0.049 0.000 1.018 174 I CA -0.633 60.643 61.300 -0.040 0.000 1.260 174 I CB 0.722 38.641 38.000 -0.136 0.000 1.390 174 I HN 0.568 nan 8.210 nan 0.000 0.475 175 D N 5.846 126.238 120.400 -0.013 0.000 2.414 175 D HA 0.009 4.667 4.640 0.030 0.000 0.259 175 D C 0.737 176.981 176.300 -0.094 0.000 1.269 175 D CA -0.298 53.684 54.000 -0.031 0.000 1.028 175 D CB 0.707 41.516 40.800 0.015 0.000 1.093 175 D HN 0.271 nan 8.370 nan 0.000 0.545 176 Q N -0.981 118.752 119.800 -0.112 0.000 2.226 176 Q HA -0.122 4.236 4.340 0.030 0.000 0.204 176 Q C 1.588 177.502 176.000 -0.143 0.000 0.975 176 Q CA 1.292 56.996 55.803 -0.165 0.000 0.866 176 Q CB -0.163 28.438 28.738 -0.229 0.000 0.915 176 Q HN 0.621 nan 8.270 nan 0.000 0.440 177 Q N -1.163 118.601 119.800 -0.060 0.000 2.403 177 Q HA 0.141 4.499 4.340 0.030 0.000 0.203 177 Q C 0.583 176.624 176.000 0.068 0.000 0.932 177 Q CA 0.384 56.199 55.803 0.020 0.000 0.945 177 Q CB 0.481 29.273 28.738 0.090 0.000 1.045 177 Q HN 0.482 nan 8.270 nan 0.000 0.511 178 G N 0.586 109.340 108.800 -0.076 0.000 2.153 178 G HA2 -0.299 3.679 3.960 0.030 0.000 0.252 178 G HA3 -0.299 3.679 3.960 0.030 0.000 0.252 178 G C -0.405 174.505 174.900 0.016 0.000 0.994 178 G CA 0.059 45.038 45.100 -0.201 0.000 0.698 178 G HN 0.307 nan 8.290 nan 0.000 0.521 179 Y N -0.331 119.996 120.300 0.046 0.000 2.419 179 Y HA 0.650 5.217 4.550 0.029 0.000 0.328 179 Y C 1.416 177.323 175.900 0.012 0.000 1.162 179 Y CA -1.109 57.040 58.100 0.082 0.000 1.174 179 Y CB 0.853 39.349 38.460 0.062 0.000 1.228 179 Y HN 0.126 nan 8.280 nan 0.000 0.473 180 I N 2.927 123.533 120.570 0.060 0.000 2.634 180 I HA 0.054 4.241 4.170 0.030 0.000 0.284 180 I C -0.277 175.926 176.117 0.143 0.000 1.124 180 I CA -0.131 61.180 61.300 0.019 0.000 1.417 180 I CB 0.465 38.412 38.000 -0.089 0.000 1.396 180 I HN 0.370 nan 8.210 nan 0.000 0.571 181 Q N 5.220 125.100 119.800 0.135 0.000 2.309 181 Q HA 0.354 4.712 4.340 0.030 0.000 0.270 181 Q C -1.034 175.067 176.000 0.168 0.000 1.023 181 Q CA -0.661 55.251 55.803 0.181 0.000 0.758 181 Q CB 2.589 31.422 28.738 0.160 0.000 1.247 181 Q HN 0.379 nan 8.270 nan 0.000 0.455 182 V N 3.466 123.493 119.914 0.188 0.000 2.455 182 V HA 0.273 4.411 4.120 0.030 0.000 0.273 182 V C 0.725 176.992 176.094 0.289 0.000 1.045 182 V CA 0.058 62.441 62.300 0.139 0.000 0.976 182 V CB 0.814 32.645 31.823 0.013 0.000 0.993 182 V HN 0.846 nan 8.190 nan 0.000 0.475 183 T N 0.844 115.551 114.554 0.255 0.000 2.940 183 T HA 0.573 4.941 4.350 0.030 0.000 0.288 183 T C -0.370 174.498 174.700 0.279 0.000 1.045 183 T CA -0.623 61.685 62.100 0.347 0.000 1.018 183 T CB 1.724 70.747 68.868 0.259 0.000 1.151 183 T HN 0.660 nan 8.240 nan 0.000 0.529 184 D N -0.008 120.596 120.400 0.340 0.000 3.916 184 D HA -0.147 4.510 4.640 0.030 0.000 0.250 184 D C -0.900 175.431 176.300 0.052 0.000 1.058 184 D CA 0.138 54.245 54.000 0.177 0.000 1.130 184 D CB -1.024 39.798 40.800 0.037 0.000 0.913 184 D HN 0.570 nan 8.370 nan 0.000 0.418 185 F N 0.400 120.422 119.950 0.120 0.000 2.668 185 F HA 0.299 4.844 4.527 0.029 0.000 0.297 185 F C 2.273 178.078 175.800 0.009 0.000 1.124 185 F CA 0.290 58.370 58.000 0.132 0.000 1.353 185 F CB 0.518 39.653 39.000 0.226 0.000 0.992 185 F HN 0.367 nan 8.300 nan 0.000 0.524 186 G N 0.067 108.840 108.800 -0.044 0.000 2.507 186 G HA2 -0.290 3.688 3.960 0.030 0.000 0.221 186 G HA3 -0.290 3.688 3.960 0.030 0.000 0.221 186 G C 1.174 175.968 174.900 -0.177 0.000 1.119 186 G CA 0.987 45.959 45.100 -0.212 0.000 0.751 186 G HN 0.296 nan 8.290 nan 0.000 0.574 187 F N 0.908 120.775 119.950 -0.139 0.000 2.661 187 F HA 0.599 5.141 4.527 0.025 0.000 0.306 187 F C 1.301 177.053 175.800 -0.079 0.000 1.094 187 F CA -1.330 56.540 58.000 -0.217 0.000 1.254 187 F CB -0.183 38.655 39.000 -0.270 0.000 1.040 187 F HN 0.158 nan 8.300 nan 0.000 0.562 188 A N 1.493 124.422 122.820 0.183 0.000 2.409 188 A HA 0.457 4.795 4.320 0.030 0.000 0.267 188 A C 0.281 178.040 177.584 0.292 0.000 1.127 188 A CA -0.115 52.077 52.037 0.259 0.000 0.795 188 A CB 0.207 19.508 19.000 0.503 0.000 1.061 188 A HN 0.287 nan 8.150 nan 0.000 0.502 189 K N 1.912 122.447 120.400 0.225 0.000 2.469 189 K HA 0.437 4.775 4.320 0.030 0.000 0.254 189 K C -0.448 176.224 176.600 0.120 0.000 0.939 189 K CA -0.765 55.645 56.287 0.205 0.000 0.812 189 K CB 1.544 34.146 32.500 0.171 0.000 1.301 189 K HN 0.729 nan 8.250 nan 0.000 0.433 190 R N 3.318 123.879 120.500 0.102 0.000 2.248 190 R HA 0.232 4.590 4.340 0.030 0.000 0.337 190 R C -1.354 174.913 176.300 -0.055 0.000 1.085 190 R CA -0.284 55.785 56.100 -0.052 0.000 0.934 190 R CB 0.413 30.561 30.300 -0.253 0.000 1.034 190 R HN 0.274 nan 8.270 nan 0.000 0.465 191 V N 6.626 126.489 119.914 -0.084 0.000 2.326 191 V HA 0.134 4.272 4.120 0.030 0.000 0.281 191 V C -0.308 175.717 176.094 -0.115 0.000 1.015 191 V CA -0.869 61.373 62.300 -0.098 0.000 0.823 191 V CB 1.241 32.986 31.823 -0.129 0.000 1.009 191 V HN 0.712 nan 8.190 nan 0.000 0.436 192 K N 4.419 124.763 120.400 -0.093 0.000 2.363 192 K HA 0.556 4.894 4.320 0.030 0.000 0.289 192 K C 1.098 177.641 176.600 -0.095 0.000 1.063 192 K CA 0.574 56.810 56.287 -0.085 0.000 0.967 192 K CB 0.420 32.884 32.500 -0.059 0.000 0.987 192 K HN 0.887 nan 8.250 nan 0.000 0.473 193 G N 3.018 111.754 108.800 -0.107 0.000 5.306 193 G HA2 -0.384 3.594 3.960 0.030 0.000 0.318 193 G HA3 -0.384 3.594 3.960 0.030 0.000 0.318 193 G C -0.133 174.660 174.900 -0.178 0.000 1.413 193 G CA 0.479 45.509 45.100 -0.116 0.000 0.981 193 G HN 0.804 nan 8.290 nan 0.000 0.788 194 R N 0.116 120.483 120.500 -0.220 0.000 2.725 194 R HA 0.640 4.998 4.340 0.030 0.000 0.277 194 R C -1.162 174.851 176.300 -0.478 0.000 0.987 194 R CA 0.254 56.120 56.100 -0.391 0.000 0.901 194 R CB 2.061 32.127 30.300 -0.391 0.000 1.207 194 R HN 0.613 nan 8.270 nan 0.000 0.463 195 T N 1.131 115.197 114.554 -0.813 0.000 2.787 195 T HA 0.688 5.056 4.350 0.030 0.000 0.297 195 T C -1.778 172.202 174.700 -1.200 0.000 1.221 195 T CA -0.481 61.177 62.100 -0.737 0.000 1.006 195 T CB 0.752 69.354 68.868 -0.444 0.000 1.328 195 T HN 0.510 nan 8.240 nan 0.000 0.509 199 C N 1.533 120.684 119.300 -0.247 0.000 3.321 199 C HA 1.087 5.565 4.460 0.030 0.000 0.329 199 C C 0.450 175.125 174.990 -0.525 0.000 1.394 199 C CA 0.096 58.770 59.018 -0.572 0.000 1.291 199 C CB 1.168 28.226 27.740 -1.137 0.000 1.606 199 C HN 2.369 nan 8.230 nan 0.000 0.463 200 G N 0.696 109.169 108.800 -0.545 0.000 2.250 200 G HA2 0.452 4.430 3.960 0.030 0.000 0.252 200 G HA3 0.452 4.430 3.960 0.030 0.000 0.252 200 G C -0.926 174.088 174.900 0.190 0.000 1.325 200 G CA 0.051 45.128 45.100 -0.038 0.000 1.091 200 G HN 1.506 nan 8.290 nan 0.000 0.476 201 T N 2.339 117.021 114.554 0.213 0.000 2.879 201 T HA 0.596 4.964 4.350 0.030 0.000 0.290 201 T C -1.702 173.179 174.700 0.301 0.000 0.993 201 T CA -0.654 61.591 62.100 0.242 0.000 0.975 201 T CB 2.623 71.615 68.868 0.206 0.000 0.981 201 T HN 0.260 nan 8.240 nan 0.000 0.439 202 P HA -0.157 nan 4.420 nan 0.000 0.215 202 P C 1.283 178.800 177.300 0.362 0.000 1.163 202 P CA 1.232 64.555 63.100 0.373 0.000 0.894 202 P CB 0.281 32.087 31.700 0.177 0.000 0.791 203 E N -2.138 118.271 120.200 0.349 0.000 2.171 203 E HA -0.194 4.174 4.350 0.030 0.000 0.197 203 E C 1.395 178.188 176.600 0.321 0.000 0.997 203 E CA 1.209 57.819 56.400 0.350 0.000 0.810 203 E CB -0.723 29.205 29.700 0.380 0.000 0.738 203 E HN 0.438 nan 8.360 nan 0.000 0.467 204 Y N -0.343 120.146 120.300 0.315 0.000 2.457 204 Y HA 0.212 4.779 4.550 0.029 0.000 0.263 204 Y C 0.223 176.324 175.900 0.334 0.000 1.164 204 Y CA -0.174 58.140 58.100 0.357 0.000 1.274 204 Y CB 0.265 38.905 38.460 0.299 0.000 1.097 204 Y HN -0.094 nan 8.280 nan 0.000 0.523 205 L N 0.656 122.050 121.223 0.285 0.000 2.380 205 L HA 0.379 4.737 4.340 0.030 0.000 0.273 205 L C 0.716 177.415 176.870 -0.285 0.000 1.138 205 L CA -0.746 54.100 54.840 0.010 0.000 0.832 205 L CB 0.596 42.609 42.059 -0.076 0.000 1.124 205 L HN 0.069 nan 8.230 nan 0.000 0.454 206 A N 5.381 127.854 122.820 -0.577 0.000 2.366 206 A HA 0.364 4.702 4.320 0.030 0.000 0.249 206 A C -1.636 175.395 177.584 -0.921 0.000 1.084 206 A CA -1.128 50.164 52.037 -1.242 0.000 0.794 206 A CB 0.037 18.570 19.000 -0.778 0.000 1.034 206 A HN 0.599 nan 8.150 nan 0.000 0.491 207 P HA -0.123 nan 4.420 nan 0.000 0.216 207 P C 0.824 177.871 177.300 -0.421 0.000 1.153 207 P CA 1.465 64.203 63.100 -0.603 0.000 0.848 207 P CB 0.072 31.459 31.700 -0.522 0.000 0.787 208 E N -0.163 119.805 120.200 -0.387 0.000 2.114 208 E HA -0.203 4.165 4.350 0.030 0.000 0.199 208 E C 1.984 178.416 176.600 -0.280 0.000 1.008 208 E CA 1.302 57.547 56.400 -0.259 0.000 0.810 208 E CB -1.127 28.448 29.700 -0.208 0.000 0.739 208 E HN 0.308 nan 8.360 nan 0.000 0.456 209 I N 0.159 120.445 120.570 -0.473 0.000 2.202 209 I HA -0.220 3.968 4.170 0.030 0.000 0.242 209 I C 2.248 178.165 176.117 -0.332 0.000 1.091 209 I CA 0.971 61.972 61.300 -0.498 0.000 1.368 209 I CB -0.353 37.237 38.000 -0.684 0.000 1.058 209 I HN 0.056 nan 8.210 nan 0.000 0.410 210 I N 0.816 121.148 120.570 -0.397 0.000 2.226 210 I HA -0.267 3.921 4.170 0.030 0.000 0.245 210 I C 2.028 177.995 176.117 -0.249 0.000 1.100 210 I CA 1.517 62.568 61.300 -0.414 0.000 1.374 210 I CB -0.220 37.499 38.000 -0.468 0.000 1.057 210 I HN 0.177 nan 8.210 nan 0.000 0.413 211 L N 0.259 121.367 121.223 -0.191 0.000 2.675 211 L HA 0.054 4.412 4.340 0.030 0.000 0.239 211 L C 0.880 177.725 176.870 -0.041 0.000 1.151 211 L CA 0.007 54.784 54.840 -0.105 0.000 0.905 211 L CB -0.452 41.549 42.059 -0.097 0.000 1.057 211 L HN 0.185 nan 8.230 nan 0.000 0.435 212 S N -0.476 115.204 115.700 -0.033 0.000 3.581 212 S HA -0.230 4.257 4.470 0.030 0.000 0.354 212 S C 1.487 176.184 174.600 0.163 0.000 1.059 212 S CA 0.827 59.070 58.200 0.072 0.000 1.060 212 S CB -0.914 62.320 63.200 0.056 0.000 0.908 212 S HN 0.507 nan 8.310 nan 0.000 0.475 213 K N 0.624 121.087 120.400 0.104 0.000 2.103 213 K HA 0.207 4.545 4.320 0.030 0.000 0.204 213 K C 1.116 177.750 176.600 0.057 0.000 1.052 213 K CA 0.742 57.089 56.287 0.102 0.000 0.945 213 K CB -0.089 32.414 32.500 0.005 0.000 0.722 213 K HN 0.796 nan 8.250 nan 0.000 0.443 214 G N 0.946 109.703 108.800 -0.071 0.000 3.409 214 G HA2 -0.169 3.809 3.960 0.030 0.000 0.686 214 G HA3 -0.169 3.809 3.960 0.030 0.000 0.686 214 G C -0.976 173.581 174.900 -0.572 0.000 1.017 214 G CA -0.296 44.219 45.100 -0.975 0.000 0.854 214 G HN 0.301 nan 8.290 nan 0.000 0.508 215 Y N 0.332 120.281 120.300 -0.584 0.000 2.638 215 Y HA 0.838 5.405 4.550 0.028 0.000 0.335 215 Y C -0.241 175.487 175.900 -0.286 0.000 1.155 215 Y CA -1.141 56.755 58.100 -0.339 0.000 1.046 215 Y CB 0.851 39.158 38.460 -0.254 0.000 1.303 215 Y HN 0.859 nan 8.280 nan 0.000 0.460 216 N N 0.039 118.738 118.700 -0.002 0.000 2.989 216 N HA 0.222 4.980 4.740 0.030 0.000 0.338 216 N C 0.187 175.676 175.510 -0.036 0.000 1.369 216 N CA -0.639 52.361 53.050 -0.084 0.000 0.794 216 N CB 0.513 38.946 38.487 -0.090 0.000 1.359 216 N HN 0.837 nan 8.380 nan 0.000 0.609 217 K N -1.626 118.671 120.400 -0.172 0.000 2.519 217 K HA 0.046 4.384 4.320 0.030 0.000 0.196 217 K C 1.102 177.592 176.600 -0.183 0.000 1.041 217 K CA 1.090 57.148 56.287 -0.382 0.000 0.954 217 K CB -0.406 31.564 32.500 -0.884 0.000 0.774 217 K HN 0.470 nan 8.250 nan 0.000 0.480 218 A N 1.854 124.706 122.820 0.055 0.000 2.209 218 A HA -0.014 4.324 4.320 0.030 0.000 0.212 218 A C 2.233 179.974 177.584 0.261 0.000 1.158 218 A CA 0.950 53.158 52.037 0.285 0.000 0.742 218 A CB -0.522 18.645 19.000 0.279 0.000 0.790 218 A HN 0.308 nan 8.150 nan 0.000 0.472 219 V N -2.546 117.437 119.914 0.114 0.000 2.667 219 V HA -0.148 3.990 4.120 0.030 0.000 0.252 219 V C 1.567 177.768 176.094 0.177 0.000 1.065 219 V CA 2.160 64.518 62.300 0.097 0.000 1.083 219 V CB -0.658 31.093 31.823 -0.120 0.000 0.692 219 V HN 0.344 nan 8.190 nan 0.000 0.468 220 D N -0.064 120.340 120.400 0.007 0.000 2.178 220 D HA -0.102 4.556 4.640 0.030 0.000 0.202 220 D C 1.789 178.185 176.300 0.161 0.000 0.974 220 D CA 1.574 55.511 54.000 -0.106 0.000 0.841 220 D CB -0.280 40.002 40.800 -0.863 0.000 0.953 220 D HN 0.731 nan 8.370 nan 0.000 0.478 221 W N 0.398 121.948 121.300 0.417 0.000 2.436 221 W HA -0.055 4.624 4.660 0.031 0.000 0.284 221 W C 2.355 179.109 176.519 0.392 0.000 1.225 221 W CA -0.339 57.267 57.345 0.434 0.000 1.271 221 W CB -0.350 29.328 29.460 0.364 0.000 1.114 221 W HN 0.050 nan 8.180 nan 0.000 0.559 222 W N 1.499 123.052 121.300 0.421 0.000 2.333 222 W HA -0.252 4.426 4.660 0.031 0.000 0.316 222 W C 2.045 178.750 176.519 0.309 0.000 1.215 222 W CA 2.579 60.105 57.345 0.302 0.000 1.278 222 W CB -0.929 28.644 29.460 0.189 0.000 1.154 222 W HN -0.091 nan 8.180 nan 0.000 0.486 223 A N 0.891 124.076 122.820 0.609 0.000 1.972 223 A HA -0.203 4.135 4.320 0.030 0.000 0.219 223 A C 1.981 179.861 177.584 0.494 0.000 1.169 223 A CA 1.711 54.106 52.037 0.597 0.000 0.635 223 A CB -1.141 18.246 19.000 0.644 0.000 0.810 223 A HN 0.364 nan 8.150 nan 0.000 0.446 224 L N 0.208 121.730 121.223 0.498 0.000 2.046 224 L HA -0.038 4.320 4.340 0.030 0.000 0.208 224 L C 2.339 179.381 176.870 0.287 0.000 1.077 224 L CA 2.331 57.428 54.840 0.428 0.000 0.747 224 L CB -1.045 41.341 42.059 0.546 0.000 0.896 224 L HN 0.282 nan 8.230 nan 0.000 0.432 225 G N -1.046 107.855 108.800 0.169 0.000 2.440 225 G HA2 -0.205 3.773 3.960 0.030 0.000 0.218 225 G HA3 -0.205 3.773 3.960 0.030 0.000 0.218 225 G C 1.510 176.400 174.900 -0.017 0.000 1.154 225 G CA 1.100 46.204 45.100 0.007 0.000 0.767 225 G HN 0.346 nan 8.290 nan 0.000 0.552 226 V N 0.718 120.580 119.914 -0.087 0.000 2.295 226 V HA -0.137 4.000 4.120 0.030 0.000 0.246 226 V C 2.676 178.792 176.094 0.037 0.000 1.049 226 V CA 1.631 63.835 62.300 -0.160 0.000 1.024 226 V CB -0.526 31.033 31.823 -0.439 0.000 0.648 226 V HN 0.360 nan 8.190 nan 0.000 0.447 227 L N 0.083 121.480 121.223 0.291 0.000 2.012 227 L HA -0.181 4.176 4.340 0.030 0.000 0.210 227 L C 2.202 179.248 176.870 0.293 0.000 1.073 227 L CA 2.043 57.155 54.840 0.453 0.000 0.748 227 L CB -0.480 41.855 42.059 0.461 0.000 0.891 227 L HN 0.230 nan 8.230 nan 0.000 0.431 228 I N -1.919 118.778 120.570 0.212 0.000 2.286 228 I HA -0.321 3.867 4.170 0.030 0.000 0.248 228 I C 2.360 178.495 176.117 0.031 0.000 1.115 228 I CA 1.442 62.803 61.300 0.103 0.000 1.392 228 I CB -0.511 37.471 38.000 -0.030 0.000 1.065 228 I HN 0.339 nan 8.210 nan 0.000 0.418 229 Y N 1.791 122.071 120.300 -0.033 0.000 2.097 229 Y HA -0.344 4.225 4.550 0.031 0.000 0.282 229 Y C 2.643 178.577 175.900 0.058 0.000 1.152 229 Y CA 2.290 60.421 58.100 0.052 0.000 1.136 229 Y CB -0.307 38.170 38.460 0.029 0.000 0.975 229 Y HN 0.163 nan 8.280 nan 0.000 0.498 230 E N -0.455 119.929 120.200 0.306 0.000 2.077 230 E HA -0.243 4.125 4.350 0.030 0.000 0.193 230 E C 2.203 178.850 176.600 0.077 0.000 0.989 230 E CA 1.675 58.197 56.400 0.204 0.000 0.800 230 E CB -0.220 29.640 29.700 0.267 0.000 0.746 230 E HN 0.539 nan 8.360 nan 0.000 0.452 231 M N -0.026 119.649 119.600 0.124 0.000 2.086 231 M HA -0.149 4.348 4.480 0.030 0.000 0.261 231 M C 2.412 178.736 176.300 0.040 0.000 1.067 231 M CA 1.683 57.051 55.300 0.114 0.000 1.116 231 M CB -0.164 32.662 32.600 0.377 0.000 1.348 231 M HN 0.231 nan 8.290 nan 0.000 0.407 232 A N -0.503 122.311 122.820 -0.010 0.000 2.067 232 A HA 0.210 4.548 4.320 0.030 0.000 0.217 232 A C 2.160 179.818 177.584 0.124 0.000 1.156 232 A CA 1.431 53.409 52.037 -0.099 0.000 0.683 232 A CB -0.471 18.192 19.000 -0.562 0.000 0.808 232 A HN 0.494 nan 8.150 nan 0.000 0.455 233 A N -2.205 120.637 122.820 0.036 0.000 1.973 233 A HA 0.436 4.773 4.320 0.030 0.000 0.210 233 A C 1.941 179.354 177.584 -0.285 0.000 1.200 233 A CA 1.294 53.197 52.037 -0.224 0.000 0.707 233 A CB -0.474 17.972 19.000 -0.925 0.000 0.862 233 A HN 1.727 nan 8.150 nan 0.000 0.461 234 G N -2.238 106.454 108.800 -0.181 0.000 2.176 234 G HA2 -0.257 3.721 3.960 0.030 0.000 0.253 234 G HA3 -0.257 3.721 3.960 0.030 0.000 0.253 234 G C 0.084 175.002 174.900 0.031 0.000 0.979 234 G CA 0.767 45.811 45.100 -0.093 0.000 0.641 234 G HN 1.584 nan 8.290 nan 0.000 0.530 235 Y N -2.142 118.205 120.300 0.079 0.000 2.597 235 Y HA 0.796 5.363 4.550 0.029 0.000 0.340 235 Y C -3.019 173.047 175.900 0.277 0.000 1.097 235 Y CA -3.240 54.909 58.100 0.082 0.000 1.037 235 Y CB 0.509 38.959 38.460 -0.017 0.000 1.305 235 Y HN 0.050 nan 8.280 nan 0.000 0.463 236 P HA 0.221 nan 4.420 nan 0.000 0.276 236 P C -2.170 175.204 177.300 0.123 0.000 1.244 236 P CA -1.783 61.468 63.100 0.253 0.000 0.801 236 P CB 0.824 32.667 31.700 0.238 0.000 1.006 237 P HA 0.007 nan 4.420 nan 0.000 0.233 237 P C -0.565 176.101 177.300 -1.057 0.000 1.167 237 P CA 1.193 63.421 63.100 -1.454 0.000 0.770 237 P CB 0.039 30.356 31.700 -2.306 0.000 0.837 238 F N 1.183 121.085 119.950 -0.080 0.000 2.828 238 F HA 0.382 4.927 4.527 0.030 0.000 0.355 238 F C -0.231 175.620 175.800 0.084 0.000 1.200 238 F CA -1.325 56.636 58.000 -0.065 0.000 1.062 238 F CB 0.735 39.722 39.000 -0.021 0.000 1.351 238 F HN -0.240 nan 8.300 nan 0.000 0.504 239 F N 0.836 120.862 119.950 0.128 0.000 2.588 239 F HA 1.033 5.577 4.527 0.028 0.000 0.314 239 F C -0.665 175.163 175.800 0.047 0.000 1.069 239 F CA -1.489 56.565 58.000 0.090 0.000 0.931 239 F CB 1.520 40.570 39.000 0.082 0.000 1.260 239 F HN 0.571 nan 8.300 nan 0.000 0.465 240 A N 1.741 124.732 122.820 0.286 0.000 2.493 240 A HA 0.525 4.863 4.320 0.030 0.000 0.300 240 A C -0.760 176.913 177.584 0.148 0.000 1.152 240 A CA -0.524 51.606 52.037 0.157 0.000 0.643 240 A CB 0.582 19.597 19.000 0.025 0.000 1.316 240 A HN 0.647 nan 8.150 nan 0.000 0.469 241 D N 0.157 120.606 120.400 0.082 0.000 2.333 241 D HA 0.159 4.817 4.640 0.030 0.000 0.208 241 D C -0.188 176.125 176.300 0.021 0.000 0.984 241 D CA 1.169 55.203 54.000 0.057 0.000 0.873 241 D CB 0.384 41.210 40.800 0.043 0.000 0.935 241 D HN 0.316 nan 8.370 nan 0.000 0.521 242 Q N -0.705 119.089 119.800 -0.010 0.000 2.372 242 Q HA 0.279 4.637 4.340 0.030 0.000 0.273 242 Q C -1.942 173.976 176.000 -0.138 0.000 1.078 242 Q CA -1.938 53.834 55.803 -0.053 0.000 0.806 242 Q CB 2.138 30.847 28.738 -0.048 0.000 1.332 242 Q HN -0.176 nan 8.270 nan 0.000 0.435 243 P HA -0.202 nan 4.420 nan 0.000 0.215 243 P C 1.157 177.904 177.300 -0.922 0.000 1.163 243 P CA 1.538 64.324 63.100 -0.523 0.000 0.894 243 P CB 0.027 31.506 31.700 -0.368 0.000 0.791 244 I N -1.314 118.968 120.570 -0.481 0.000 2.335 244 I HA -0.247 3.940 4.170 0.030 0.000 0.251 244 I C 2.216 178.235 176.117 -0.164 0.000 1.129 244 I CA 1.669 62.830 61.300 -0.232 0.000 1.402 244 I CB -1.754 36.240 38.000 -0.010 0.000 1.069 244 I HN -0.003 nan 8.210 nan 0.000 0.424 245 Q N 0.843 120.546 119.800 -0.161 0.000 2.137 245 Q HA 0.034 4.391 4.340 0.030 0.000 0.198 245 Q C 2.444 178.394 176.000 -0.083 0.000 0.960 245 Q CA 1.211 56.963 55.803 -0.085 0.000 0.847 245 Q CB -0.230 28.474 28.738 -0.056 0.000 0.915 245 Q HN 0.524 nan 8.270 nan 0.000 0.448 246 I N 0.233 120.720 120.570 -0.137 0.000 2.194 246 I HA -0.323 3.865 4.170 0.030 0.000 0.246 246 I C 1.819 177.929 176.117 -0.012 0.000 1.093 246 I CA 1.246 62.509 61.300 -0.062 0.000 1.355 246 I CB -0.402 37.559 38.000 -0.064 0.000 1.046 246 I HN 0.207 nan 8.210 nan 0.000 0.413 247 Y N 1.048 121.320 120.300 -0.048 0.000 2.151 247 Y HA -0.249 4.316 4.550 0.025 0.000 0.284 247 Y C 2.661 178.485 175.900 -0.127 0.000 1.166 247 Y CA 0.840 58.881 58.100 -0.099 0.000 1.163 247 Y CB -1.083 37.332 38.460 -0.074 0.000 0.974 247 Y HN 0.210 nan 8.280 nan 0.000 0.511 248 E N 0.484 120.712 120.200 0.047 0.000 2.077 248 E HA -0.170 4.198 4.350 0.030 0.000 0.193 248 E C 2.079 178.643 176.600 -0.061 0.000 0.989 248 E CA 0.944 57.336 56.400 -0.014 0.000 0.800 248 E CB -0.172 29.520 29.700 -0.013 0.000 0.746 248 E HN 0.508 nan 8.360 nan 0.000 0.452 249 K N 0.311 120.673 120.400 -0.064 0.000 2.097 249 K HA -0.083 4.255 4.320 0.030 0.000 0.206 249 K C 2.319 178.738 176.600 -0.301 0.000 1.049 249 K CA 0.838 57.087 56.287 -0.063 0.000 0.933 249 K CB -0.144 32.397 32.500 0.069 0.000 0.717 249 K HN 0.143 nan 8.250 nan 0.000 0.442 250 I N 0.889 121.170 120.570 -0.482 0.000 2.252 250 I HA -0.219 3.969 4.170 0.030 0.000 0.245 250 I C 2.297 178.155 176.117 -0.431 0.000 1.102 250 I CA 0.979 61.793 61.300 -0.809 0.000 1.385 250 I CB -0.183 37.502 38.000 -0.525 0.000 1.064 250 I HN -0.001 nan 8.210 nan 0.000 0.414 251 V N -1.775 117.985 119.914 -0.256 0.000 3.129 251 V HA -0.091 4.047 4.120 0.030 0.000 0.259 251 V C 2.453 178.484 176.094 -0.106 0.000 1.116 251 V CA 1.364 63.554 62.300 -0.182 0.000 1.127 251 V CB -0.545 31.189 31.823 -0.148 0.000 0.742 251 V HN 0.497 nan 8.190 nan 0.000 0.474 252 S N 1.545 117.193 115.700 -0.087 0.000 2.400 252 S HA 0.023 4.511 4.470 0.030 0.000 0.232 252 S C 1.747 176.352 174.600 0.008 0.000 1.025 252 S CA 1.037 59.217 58.200 -0.032 0.000 0.993 252 S CB -1.440 61.749 63.200 -0.017 0.000 0.808 252 S HN 2.225 nan 8.310 nan 0.000 0.478 253 G N 1.291 110.106 108.800 0.025 0.000 2.381 253 G HA2 -0.259 3.719 3.960 0.030 0.000 0.281 253 G HA3 -0.259 3.719 3.960 0.030 0.000 0.281 253 G C -0.339 174.641 174.900 0.133 0.000 0.984 253 G CA 0.465 45.647 45.100 0.137 0.000 1.339 253 G HN 0.798 nan 8.290 nan 0.000 0.485 254 K N 0.683 121.192 120.400 0.181 0.000 2.723 254 K HA 0.516 4.854 4.320 0.030 0.000 0.229 254 K C -0.115 176.517 176.600 0.053 0.000 1.022 254 K CA -0.720 55.620 56.287 0.090 0.000 1.045 254 K CB 1.342 33.872 32.500 0.050 0.000 1.227 254 K HN 0.318 nan 8.250 nan 0.000 0.516 255 V N 2.340 122.200 119.914 -0.090 0.000 2.581 255 V HA 0.611 4.749 4.120 0.030 0.000 0.303 255 V C -0.331 175.442 176.094 -0.536 0.000 1.041 255 V CA -1.072 61.003 62.300 -0.374 0.000 0.907 255 V CB 1.593 33.106 31.823 -0.516 0.000 0.994 255 V HN 0.554 nan 8.190 nan 0.000 0.442 256 R N 2.603 122.765 120.500 -0.564 0.000 2.480 256 R HA 0.697 5.055 4.340 0.030 0.000 0.306 256 R C -1.302 174.683 176.300 -0.526 0.000 0.958 256 R CA -0.225 55.581 56.100 -0.489 0.000 0.861 256 R CB 1.490 31.651 30.300 -0.232 0.000 1.171 256 R HN 0.604 nan 8.270 nan 0.000 0.445 257 F N 2.746 122.640 119.950 -0.093 0.000 2.379 257 F HA 0.469 5.014 4.527 0.030 0.000 0.332 257 F C -1.423 174.059 175.800 -0.530 0.000 1.096 257 F CA -2.669 55.094 58.000 -0.394 0.000 1.105 257 F CB 0.257 39.072 39.000 -0.309 0.000 1.189 257 F HN 0.327 nan 8.300 nan 0.000 0.515 258 P HA -0.006 nan 4.420 nan 0.000 0.267 258 P C 0.669 177.675 177.300 -0.490 0.000 1.201 258 P CA 0.180 62.874 63.100 -0.676 0.000 0.775 258 P CB 0.508 31.490 31.700 -1.197 0.000 0.854 259 S N 1.123 116.636 115.700 -0.311 0.000 2.399 259 S HA -0.244 4.244 4.470 0.030 0.000 0.231 259 S C 1.558 176.129 174.600 -0.048 0.000 1.022 259 S CA 1.592 59.712 58.200 -0.133 0.000 0.983 259 S CB -1.274 61.884 63.200 -0.071 0.000 0.803 259 S HN 0.699 nan 8.310 nan 0.000 0.480 260 H N -0.104 118.980 119.070 0.023 0.000 2.529 260 H HA 0.329 4.903 4.556 0.030 0.000 0.277 260 H C 0.040 175.492 175.328 0.206 0.000 0.999 260 H CA -0.861 55.241 56.048 0.091 0.000 1.256 260 H CB -1.072 28.739 29.762 0.082 0.000 1.402 260 H HN 0.288 nan 8.280 nan 0.000 0.566 261 F N 3.095 123.147 119.950 0.169 0.000 2.623 261 F HA 0.052 4.597 4.527 0.029 0.000 0.383 261 F C 1.199 176.987 175.800 -0.019 0.000 1.077 261 F CA -0.256 57.767 58.000 0.040 0.000 1.268 261 F CB -0.097 38.808 39.000 -0.159 0.000 1.053 261 F HN 0.309 nan 8.300 nan 0.000 0.571 262 S N 1.231 117.003 115.700 0.120 0.000 2.576 262 S HA 0.049 4.537 4.470 0.030 0.000 0.272 262 S C 1.309 175.911 174.600 0.003 0.000 1.352 262 S CA -0.189 58.051 58.200 0.067 0.000 1.021 262 S CB 0.854 64.111 63.200 0.094 0.000 0.887 262 S HN 0.714 nan 8.310 nan 0.000 0.542 263 S N 0.718 116.427 115.700 0.015 0.000 2.423 263 S HA -0.140 4.348 4.470 0.030 0.000 0.231 263 S C 1.091 175.673 174.600 -0.029 0.000 1.014 263 S CA 1.035 59.224 58.200 -0.017 0.000 0.965 263 S CB -0.682 62.525 63.200 0.012 0.000 0.785 263 S HN 0.764 nan 8.310 nan 0.000 0.495 264 D N 1.567 121.989 120.400 0.038 0.000 2.097 264 D HA -0.052 4.606 4.640 0.030 0.000 0.195 264 D C 1.924 178.136 176.300 -0.146 0.000 0.989 264 D CA 1.052 55.121 54.000 0.116 0.000 0.827 264 D CB -0.494 40.474 40.800 0.280 0.000 0.966 264 D HN 0.386 nan 8.370 nan 0.000 0.456 265 L N 1.509 122.494 121.223 -0.397 0.000 2.046 265 L HA -0.168 4.190 4.340 0.030 0.000 0.208 265 L C 1.962 178.404 176.870 -0.714 0.000 1.077 265 L CA 1.771 56.047 54.840 -0.940 0.000 0.747 265 L CB -0.415 40.990 42.059 -1.089 0.000 0.896 265 L HN -0.148 nan 8.230 nan 0.000 0.432 266 K N -0.395 119.667 120.400 -0.564 0.000 2.020 266 K HA -0.253 4.085 4.320 0.030 0.000 0.212 266 K C 1.936 178.215 176.600 -0.534 0.000 1.050 266 K CA 1.945 57.728 56.287 -0.839 0.000 0.929 266 K CB -0.511 31.652 32.500 -0.562 0.000 0.714 266 K HN 0.395 nan 8.250 nan 0.000 0.443 267 D N 0.746 120.991 120.400 -0.258 0.000 2.106 267 D HA -0.194 4.464 4.640 0.030 0.000 0.191 267 D C 1.754 177.995 176.300 -0.098 0.000 0.997 267 D CA 1.012 54.959 54.000 -0.088 0.000 0.834 267 D CB -0.043 40.802 40.800 0.076 0.000 0.956 267 D HN 0.063 nan 8.370 nan 0.000 0.448 268 L N -0.170 120.940 121.223 -0.190 0.000 2.017 268 L HA -0.163 4.195 4.340 0.030 0.000 0.208 268 L C 2.096 178.788 176.870 -0.297 0.000 1.073 268 L CA 1.099 55.726 54.840 -0.355 0.000 0.745 268 L CB -0.375 41.229 42.059 -0.759 0.000 0.894 268 L HN 0.202 nan 8.230 nan 0.000 0.432 269 L N 0.100 121.116 121.223 -0.345 0.000 2.131 269 L HA -0.185 4.173 4.340 0.030 0.000 0.210 269 L C 2.784 179.631 176.870 -0.039 0.000 1.092 269 L CA 1.604 56.337 54.840 -0.178 0.000 0.759 269 L CB -0.888 41.084 42.059 -0.145 0.000 0.903 269 L HN 0.227 nan 8.230 nan 0.000 0.435 270 R N -0.868 119.604 120.500 -0.046 0.000 2.115 270 R HA -0.084 4.274 4.340 0.030 0.000 0.226 270 R C 1.655 177.911 176.300 -0.073 0.000 1.100 270 R CA 1.346 57.470 56.100 0.040 0.000 0.980 270 R CB -0.272 30.060 30.300 0.054 0.000 0.875 270 R HN 0.493 nan 8.270 nan 0.000 0.445 271 N N -0.422 118.136 118.700 -0.237 0.000 2.422 271 N HA -0.034 4.724 4.740 0.030 0.000 0.181 271 N C 0.885 176.273 175.510 -0.204 0.000 1.080 271 N CA 0.121 52.926 53.050 -0.410 0.000 0.893 271 N CB 0.315 38.065 38.487 -1.228 0.000 0.973 271 N HN -0.010 nan 8.380 nan 0.000 0.456 272 L N 0.048 121.208 121.223 -0.105 0.000 2.286 272 L HA 0.215 4.573 4.340 0.030 0.000 0.203 272 L C 0.579 177.395 176.870 -0.091 0.000 1.068 272 L CA 0.985 55.839 54.840 0.024 0.000 0.811 272 L CB -0.198 41.886 42.059 0.041 0.000 0.989 272 L HN 0.143 nan 8.230 nan 0.000 0.467 273 L N 0.674 121.769 121.223 -0.213 0.000 2.873 273 L HA 0.192 4.550 4.340 0.030 0.000 0.236 273 L C -0.090 176.748 176.870 -0.053 0.000 1.375 273 L CA -0.141 54.394 54.840 -0.509 0.000 1.239 273 L CB -0.338 41.504 42.059 -0.362 0.000 1.603 273 L HN 0.156 nan 8.230 nan 0.000 0.430 274 Q N -0.062 119.865 119.800 0.212 0.000 2.413 274 Q HA 0.207 4.565 4.340 0.030 0.000 0.258 274 Q C 0.543 176.810 176.000 0.445 0.000 1.037 274 Q CA -0.237 55.743 55.803 0.296 0.000 0.764 274 Q CB 1.625 30.468 28.738 0.175 0.000 1.217 274 Q HN 0.174 nan 8.270 nan 0.000 0.490 275 V N 2.190 122.337 119.914 0.388 0.000 2.317 275 V HA -0.195 3.943 4.120 0.030 0.000 0.251 275 V C 0.789 176.950 176.094 0.111 0.000 1.065 275 V CA 2.003 64.415 62.300 0.187 0.000 1.049 275 V CB -0.405 31.470 31.823 0.088 0.000 0.651 275 V HN 0.774 nan 8.190 nan 0.000 0.450 276 D N -0.006 120.467 120.400 0.121 0.000 2.342 276 D HA 0.065 4.723 4.640 0.030 0.000 0.260 276 D C 0.775 177.145 176.300 0.116 0.000 1.278 276 D CA 0.042 54.098 54.000 0.094 0.000 0.910 276 D CB 1.213 42.064 40.800 0.084 0.000 1.079 276 D HN 0.036 nan 8.370 nan 0.000 0.496 277 L N 3.397 124.677 121.223 0.095 0.000 2.079 277 L HA -0.189 4.169 4.340 0.030 0.000 0.210 277 L C 2.733 179.664 176.870 0.102 0.000 1.081 277 L CA 1.846 56.749 54.840 0.106 0.000 0.752 277 L CB -0.796 41.304 42.059 0.069 0.000 0.896 277 L HN 0.613 nan 8.230 nan 0.000 0.433 278 T N -3.607 110.994 114.554 0.080 0.000 2.881 278 T HA -0.222 4.145 4.350 0.030 0.000 0.270 278 T C 1.814 176.571 174.700 0.095 0.000 1.068 278 T CA 1.410 63.554 62.100 0.073 0.000 1.131 278 T CB -0.175 68.726 68.868 0.055 0.000 0.871 278 T HN 0.262 nan 8.240 nan 0.000 0.479 279 K N -0.137 120.331 120.400 0.114 0.000 2.353 279 K HA 0.276 4.613 4.320 0.030 0.000 0.195 279 K C 0.972 177.685 176.600 0.188 0.000 1.031 279 K CA -0.355 56.014 56.287 0.136 0.000 1.079 279 K CB 0.402 32.967 32.500 0.107 0.000 0.857 279 K HN 0.235 nan 8.250 nan 0.000 0.535 280 R N 1.189 121.812 120.500 0.204 0.000 2.347 280 R HA 0.083 4.441 4.340 0.030 0.000 0.304 280 R C -0.695 175.805 176.300 0.335 0.000 1.072 280 R CA -0.436 55.820 56.100 0.260 0.000 0.980 280 R CB 0.282 30.754 30.300 0.287 0.000 0.986 280 R HN -0.188 nan 8.270 nan 0.000 0.448 281 F N 2.666 122.651 119.950 0.059 0.000 2.602 281 F HA 0.124 4.669 4.527 0.029 0.000 0.367 281 F C 1.741 177.427 175.800 -0.190 0.000 1.126 281 F CA 1.462 59.438 58.000 -0.041 0.000 1.321 281 F CB 0.914 39.907 39.000 -0.012 0.000 1.094 281 F HN 0.890 nan 8.300 nan 0.000 0.594 282 G N 2.681 111.277 108.800 -0.341 0.000 2.345 282 G HA2 -0.338 3.640 3.960 0.030 0.000 0.218 282 G HA3 -0.338 3.640 3.960 0.030 0.000 0.218 282 G C 0.743 175.537 174.900 -0.178 0.000 1.058 282 G CA 0.241 44.866 45.100 -0.793 0.000 0.632 282 G HN 0.650 nan 8.290 nan 0.000 0.508 283 N N 0.752 119.459 118.700 0.011 0.000 2.453 283 N HA 0.571 5.328 4.740 0.030 0.000 0.270 283 N C 0.082 175.617 175.510 0.042 0.000 1.195 283 N CA -0.049 53.055 53.050 0.090 0.000 0.902 283 N CB -0.124 38.458 38.487 0.157 0.000 1.186 283 N HN 0.537 nan 8.380 nan 0.000 0.510 284 L N -0.173 121.039 121.223 -0.017 0.000 2.257 284 L HA 0.408 4.766 4.340 0.030 0.000 0.257 284 L C 1.493 178.335 176.870 -0.048 0.000 1.033 284 L CA -1.068 53.757 54.840 -0.024 0.000 0.835 284 L CB 1.252 43.286 42.059 -0.041 0.000 1.398 284 L HN -0.025 nan 8.230 nan 0.000 0.429 285 K N 0.002 120.379 120.400 -0.038 0.000 2.049 285 K HA -0.250 4.088 4.320 0.030 0.000 0.219 285 K C 0.922 177.482 176.600 -0.066 0.000 1.056 285 K CA 2.152 58.415 56.287 -0.041 0.000 0.946 285 K CB -0.800 31.681 32.500 -0.032 0.000 0.723 285 K HN 0.526 nan 8.250 nan 0.000 0.453 286 N N 1.596 120.233 118.700 -0.104 0.000 2.550 286 N HA -0.008 4.750 4.740 0.030 0.000 0.186 286 N C 1.349 176.761 175.510 -0.163 0.000 1.110 286 N CA 1.095 54.063 53.050 -0.136 0.000 0.912 286 N CB 0.102 38.483 38.487 -0.176 0.000 0.968 286 N HN 0.613 nan 8.380 nan 0.000 0.448 287 G N 0.734 109.440 108.800 -0.157 0.000 2.565 287 G HA2 -0.371 3.606 3.960 0.030 0.000 0.295 287 G HA3 -0.371 3.606 3.960 0.030 0.000 0.295 287 G C 0.874 175.610 174.900 -0.273 0.000 1.165 287 G CA 0.363 45.372 45.100 -0.150 0.000 0.977 287 G HN 0.234 nan 8.290 nan 0.000 0.546 288 V N 2.285 122.056 119.914 -0.239 0.000 2.951 288 V HA 0.032 4.170 4.120 0.030 0.000 0.255 288 V C 2.445 178.323 176.094 -0.359 0.000 1.088 288 V CA 2.213 64.301 62.300 -0.353 0.000 1.109 288 V CB -0.553 31.165 31.823 -0.175 0.000 0.724 288 V HN 0.610 nan 8.190 nan 0.000 0.471 289 N N 0.538 119.064 118.700 -0.290 0.000 2.289 289 N HA -0.160 4.598 4.740 0.030 0.000 0.184 289 N C 1.307 176.655 175.510 -0.269 0.000 1.016 289 N CA 1.558 54.449 53.050 -0.265 0.000 0.872 289 N CB -0.257 38.112 38.487 -0.196 0.000 0.973 289 N HN 0.534 nan 8.380 nan 0.000 0.433 290 D N 1.268 121.423 120.400 -0.409 0.000 2.158 290 D HA -0.103 4.555 4.640 0.030 0.000 0.197 290 D C 2.063 178.148 176.300 -0.358 0.000 0.995 290 D CA 0.713 54.310 54.000 -0.673 0.000 0.846 290 D CB -0.090 39.848 40.800 -1.437 0.000 0.941 290 D HN 0.341 nan 8.370 nan 0.000 0.456 291 I N 0.994 121.434 120.570 -0.216 0.000 2.162 291 I HA -0.196 3.991 4.170 0.030 0.000 0.238 291 I C 2.369 178.602 176.117 0.193 0.000 1.076 291 I CA 0.874 62.255 61.300 0.135 0.000 1.353 291 I CB -0.102 37.901 38.000 0.005 0.000 1.063 291 I HN -0.128 nan 8.210 nan 0.000 0.408 292 K N 0.674 120.965 120.400 -0.182 0.000 2.103 292 K HA -0.144 4.194 4.320 0.030 0.000 0.207 292 K C 1.300 177.977 176.600 0.129 0.000 1.048 292 K CA 1.305 57.379 56.287 -0.356 0.000 0.930 292 K CB -0.470 31.465 32.500 -0.942 0.000 0.716 292 K HN 0.308 nan 8.250 nan 0.000 0.444 293 N N 0.574 119.328 118.700 0.090 0.000 2.398 293 N HA -0.065 4.693 4.740 0.030 0.000 0.188 293 N C 0.305 175.971 175.510 0.260 0.000 1.122 293 N CA 0.210 53.352 53.050 0.152 0.000 0.866 293 N CB -0.183 38.325 38.487 0.034 0.000 0.970 293 N HN 0.247 nan 8.380 nan 0.000 0.462 294 H N 1.895 121.131 119.070 0.276 0.000 2.790 294 H HA 0.071 4.645 4.556 0.030 0.000 0.358 294 H C 1.008 176.508 175.328 0.286 0.000 1.103 294 H CA 0.664 56.899 56.048 0.312 0.000 1.426 294 H CB 1.003 31.021 29.762 0.426 0.000 1.424 294 H HN -0.090 nan 8.280 nan 0.000 0.599 295 K N 2.627 123.321 120.400 0.490 0.000 2.077 295 K HA -0.265 4.073 4.320 0.030 0.000 0.213 295 K C 1.968 178.831 176.600 0.439 0.000 1.051 295 K CA 2.254 58.782 56.287 0.402 0.000 0.929 295 K CB -0.285 32.356 32.500 0.236 0.000 0.715 295 K HN 0.639 nan 8.250 nan 0.000 0.451 296 W N 0.082 121.547 121.300 0.275 0.000 2.425 296 W HA -0.088 4.590 4.660 0.030 0.000 0.277 296 W C 0.879 177.291 176.519 -0.179 0.000 1.231 296 W CA 0.912 58.171 57.345 -0.144 0.000 1.248 296 W CB 0.043 29.212 29.460 -0.484 0.000 1.117 296 W HN -0.062 nan 8.180 nan 0.000 0.568 297 F N 0.249 120.329 119.950 0.217 0.000 2.692 297 F HA 0.278 4.823 4.527 0.029 0.000 0.303 297 F C 2.036 177.884 175.800 0.080 0.000 1.114 297 F CA 0.348 58.412 58.000 0.106 0.000 1.361 297 F CB -1.036 38.234 39.000 0.450 0.000 1.063 297 F HN -0.047 nan 8.300 nan 0.000 0.550 298 A N -0.164 122.775 122.820 0.197 0.000 1.972 298 A HA -0.175 4.163 4.320 0.030 0.000 0.219 298 A C 2.257 179.879 177.584 0.063 0.000 1.169 298 A CA 2.153 54.283 52.037 0.155 0.000 0.635 298 A CB -1.034 18.035 19.000 0.114 0.000 0.810 298 A HN 0.351 nan 8.150 nan 0.000 0.446 299 T N -3.422 111.115 114.554 -0.028 0.000 3.107 299 T HA 0.149 4.516 4.350 0.030 0.000 0.249 299 T C 0.488 175.109 174.700 -0.131 0.000 1.096 299 T CA 0.545 62.600 62.100 -0.074 0.000 1.012 299 T CB -0.529 68.273 68.868 -0.110 0.000 0.977 299 T HN 0.161 nan 8.240 nan 0.000 0.527 300 T N 3.434 117.881 114.554 -0.179 0.000 2.814 300 T HA 0.226 4.593 4.350 0.030 0.000 0.297 300 T C -0.446 174.003 174.700 -0.418 0.000 0.956 300 T CA -0.339 61.515 62.100 -0.410 0.000 1.123 300 T CB 0.921 69.323 68.868 -0.776 0.000 0.902 300 T HN 0.233 nan 8.240 nan 0.000 0.528 301 D N 2.086 122.289 120.400 -0.329 0.000 2.396 301 D HA 0.156 4.814 4.640 0.030 0.000 0.225 301 D C 0.187 176.360 176.300 -0.211 0.000 1.121 301 D CA -0.725 53.171 54.000 -0.173 0.000 0.853 301 D CB 0.444 41.197 40.800 -0.078 0.000 1.043 301 D HN 0.584 nan 8.370 nan 0.000 0.500 302 W N 3.037 124.338 121.300 0.002 0.000 2.381 302 W HA -0.081 4.596 4.660 0.029 0.000 0.301 302 W C 1.974 178.516 176.519 0.038 0.000 1.205 302 W CA -0.075 57.273 57.345 0.005 0.000 1.285 302 W CB -0.219 29.231 29.460 -0.017 0.000 1.133 302 W HN 0.432 nan 8.180 nan 0.000 0.521 303 I N 0.700 121.391 120.570 0.202 0.000 2.179 303 I HA -0.266 3.922 4.170 0.030 0.000 0.242 303 I C 2.559 178.745 176.117 0.115 0.000 1.088 303 I CA 1.907 63.279 61.300 0.120 0.000 1.357 303 I CB -1.461 36.575 38.000 0.059 0.000 1.051 303 I HN -0.028 nan 8.210 nan 0.000 0.409 304 A N 0.427 123.288 122.820 0.069 0.000 1.972 304 A HA -0.133 4.205 4.320 0.030 0.000 0.219 304 A C 2.296 179.935 177.584 0.093 0.000 1.169 304 A CA 1.222 53.293 52.037 0.056 0.000 0.635 304 A CB -0.680 18.334 19.000 0.025 0.000 0.810 304 A HN 0.312 nan 8.150 nan 0.000 0.446 305 I N -1.502 119.123 120.570 0.093 0.000 2.113 305 I HA -0.253 3.935 4.170 0.030 0.000 0.238 305 I C 2.409 178.700 176.117 0.290 0.000 1.070 305 I CA 1.885 63.274 61.300 0.148 0.000 1.332 305 I CB -1.548 36.442 38.000 -0.017 0.000 1.044 305 I HN 0.582 nan 8.210 nan 0.000 0.402 306 Y N 2.065 122.454 120.300 0.149 0.000 2.139 306 Y HA -0.306 4.262 4.550 0.030 0.000 0.282 306 Y C 2.519 178.318 175.900 -0.168 0.000 1.179 306 Y CA 1.973 60.066 58.100 -0.012 0.000 1.161 306 Y CB -0.305 38.097 38.460 -0.096 0.000 0.970 306 Y HN 0.305 nan 8.280 nan 0.000 0.511 307 Q N -0.026 119.759 119.800 -0.024 0.000 2.403 307 Q HA 0.082 4.440 4.340 0.030 0.000 0.203 307 Q C 0.168 176.036 176.000 -0.219 0.000 0.932 307 Q CA 0.439 56.150 55.803 -0.153 0.000 0.945 307 Q CB 0.189 28.915 28.738 -0.019 0.000 1.045 307 Q HN 0.419 nan 8.270 nan 0.000 0.511 308 R N -0.491 119.887 120.500 -0.203 0.000 3.770 308 R HA -0.226 4.132 4.340 0.030 0.000 0.305 308 R C 0.257 176.503 176.300 -0.089 0.000 1.184 308 R CA 0.879 56.727 56.100 -0.420 0.000 0.823 308 R CB -1.624 28.192 30.300 -0.807 0.000 1.285 308 R HN 0.202 nan 8.270 nan 0.000 0.499 309 K N 0.327 120.741 120.400 0.024 0.000 2.444 309 K HA 0.114 4.452 4.320 0.030 0.000 0.193 309 K C 0.615 177.274 176.600 0.098 0.000 1.024 309 K CA 0.367 56.678 56.287 0.041 0.000 1.077 309 K CB 0.617 33.123 32.500 0.009 0.000 0.833 309 K HN -0.027 nan 8.250 nan 0.000 0.517 310 V N 2.133 122.175 119.914 0.213 0.000 2.732 310 V HA 0.024 4.161 4.120 0.030 0.000 0.297 310 V C 0.431 176.596 176.094 0.119 0.000 1.060 310 V CA -0.605 61.794 62.300 0.166 0.000 1.038 310 V CB 1.358 33.301 31.823 0.200 0.000 1.003 310 V HN 0.201 nan 8.190 nan 0.000 0.481 311 E N 2.509 122.666 120.200 -0.071 0.000 2.290 311 E HA 0.430 4.798 4.350 0.030 0.000 0.277 311 E C -0.026 176.254 176.600 -0.533 0.000 1.035 311 E CA -0.442 55.836 56.400 -0.204 0.000 0.873 311 E CB 0.961 30.544 29.700 -0.194 0.000 1.029 311 E HN 0.846 nan 8.360 nan 0.000 0.419 312 A N 5.660 128.101 122.820 -0.631 0.000 2.371 312 A HA 0.276 4.614 4.320 0.030 0.000 0.257 312 A C -1.635 175.336 177.584 -1.021 0.000 1.089 312 A CA -1.251 50.076 52.037 -1.183 0.000 0.794 312 A CB 0.193 18.777 19.000 -0.694 0.000 1.029 312 A HN 0.621 nan 8.150 nan 0.000 0.488 313 P HA -0.084 nan 4.420 nan 0.000 0.217 313 P C -0.016 177.031 177.300 -0.423 0.000 1.151 313 P CA 1.728 64.140 63.100 -1.146 0.000 0.849 313 P CB -0.109 30.800 31.700 -1.318 0.000 0.787 314 F N -3.406 116.241 119.950 -0.505 0.000 2.690 314 F HA 0.489 5.033 4.527 0.029 0.000 0.311 314 F C -1.953 173.714 175.800 -0.222 0.000 1.111 314 F CA -1.431 56.395 58.000 -0.289 0.000 1.003 314 F CB 0.787 39.661 39.000 -0.210 0.000 1.283 314 F HN -0.417 nan 8.300 nan 0.000 0.442 315 I N 4.215 124.510 120.570 -0.459 0.000 2.362 315 I HA 0.384 4.572 4.170 0.030 0.000 0.289 315 I C -2.267 173.631 176.117 -0.366 0.000 0.994 315 I CA -1.897 59.128 61.300 -0.459 0.000 1.158 315 I CB 1.475 39.344 38.000 -0.218 0.000 1.315 315 I HN 0.466 nan 8.210 nan 0.000 0.451 316 P HA 0.166 nan 4.420 nan 0.000 0.272 316 P C -0.531 176.798 177.300 0.048 0.000 1.230 316 P CA -0.518 62.501 63.100 -0.136 0.000 0.788 316 P CB 0.621 32.237 31.700 -0.139 0.000 0.949 317 K N 1.465 121.954 120.400 0.149 0.000 2.436 317 K HA 0.136 4.474 4.320 0.030 0.000 0.282 317 K C -0.308 176.426 176.600 0.223 0.000 1.044 317 K CA 0.265 56.651 56.287 0.165 0.000 1.028 317 K CB -0.270 32.320 32.500 0.150 0.000 0.919 317 K HN 0.430 nan 8.250 nan 0.000 0.474 318 F N 3.278 123.248 119.950 0.032 0.000 2.415 318 F HA 0.164 4.709 4.527 0.029 0.000 0.348 318 F C 0.939 176.763 175.800 0.040 0.000 1.119 318 F CA -0.208 57.811 58.000 0.032 0.000 1.069 318 F CB 0.959 39.966 39.000 0.010 0.000 1.124 318 F HN 0.496 nan 8.300 nan 0.000 0.472 319 K N 3.168 123.359 120.400 -0.347 0.000 2.380 319 K HA 0.467 4.805 4.320 0.030 0.000 0.200 319 K C 0.270 176.479 176.600 -0.652 0.000 1.201 319 K CA 0.310 56.368 56.287 -0.381 0.000 0.916 319 K CB 0.881 33.301 32.500 -0.134 0.000 1.187 319 K HN 0.820 nan 8.250 nan 0.000 0.498 320 G N 0.648 109.024 108.800 -0.706 0.000 2.451 320 G HA2 0.230 4.208 3.960 0.030 0.000 0.292 320 G HA3 0.230 4.208 3.960 0.030 0.000 0.292 320 G C -2.998 171.752 174.900 -0.252 0.000 1.427 320 G CA -1.040 43.658 45.100 -0.670 0.000 0.792 320 G HN -0.205 nan 8.290 nan 0.000 0.498 321 P HA 0.243 nan 4.420 nan 0.000 0.255 321 P C 0.988 178.104 177.300 -0.308 0.000 1.161 321 P CA 1.909 64.906 63.100 -0.172 0.000 0.768 321 P CB 0.480 32.067 31.700 -0.189 0.000 0.746 322 G N 2.016 110.637 108.800 -0.299 0.000 2.132 322 G HA2 -0.211 3.767 3.960 0.030 0.000 0.234 322 G HA3 -0.211 3.767 3.960 0.030 0.000 0.234 322 G C -0.128 174.819 174.900 0.079 0.000 0.989 322 G CA 0.033 45.087 45.100 -0.077 0.000 0.676 322 G HN 0.714 nan 8.290 nan 0.000 0.522 323 D N 0.334 120.810 120.400 0.126 0.000 2.256 323 D HA 0.561 5.219 4.640 0.030 0.000 0.250 323 D C 1.251 177.731 176.300 0.301 0.000 1.093 323 D CA 0.537 54.630 54.000 0.156 0.000 0.882 323 D CB 0.955 41.809 40.800 0.090 0.000 1.185 323 D HN 0.373 nan 8.370 nan 0.000 0.437 324 T N -0.354 114.365 114.554 0.274 0.000 3.380 324 T HA 0.161 4.529 4.350 0.030 0.000 0.289 324 T C 1.108 176.023 174.700 0.359 0.000 1.012 324 T CA 0.084 62.427 62.100 0.405 0.000 0.944 324 T CB -0.471 68.575 68.868 0.297 0.000 1.172 324 T HN 0.252 nan 8.240 nan 0.000 0.502 325 S N 1.965 117.817 115.700 0.253 0.000 2.387 325 S HA -0.092 4.395 4.470 0.030 0.000 0.226 325 S C 1.832 176.524 174.600 0.153 0.000 1.026 325 S CA 0.302 58.607 58.200 0.175 0.000 0.972 325 S CB -0.587 62.685 63.200 0.120 0.000 0.814 325 S HN 0.474 nan 8.310 nan 0.000 0.477 326 N N 1.212 120.001 118.700 0.150 0.000 2.513 326 N HA 0.054 4.812 4.740 0.030 0.000 0.187 326 N C -0.589 174.805 175.510 -0.192 0.000 1.056 326 N CA 0.773 53.818 53.050 -0.008 0.000 0.907 326 N CB -0.297 38.170 38.487 -0.032 0.000 0.954 326 N HN 0.436 nan 8.380 nan 0.000 0.445 327 F N 0.631 120.674 119.950 0.155 0.000 2.522 327 F HA 0.261 4.806 4.527 0.029 0.000 0.324 327 F C 0.591 176.476 175.800 0.141 0.000 1.077 327 F CA -1.284 56.822 58.000 0.177 0.000 0.944 327 F CB 1.069 40.214 39.000 0.240 0.000 1.175 327 F HN -0.269 nan 8.300 nan 0.000 0.468 328 D N 1.171 121.764 120.400 0.322 0.000 2.362 328 D HA 0.062 4.720 4.640 0.030 0.000 0.238 328 D C -0.545 175.812 176.300 0.095 0.000 1.212 328 D CA 0.163 54.227 54.000 0.106 0.000 0.902 328 D CB 0.529 41.284 40.800 -0.075 0.000 1.180 328 D HN 0.336 nan 8.370 nan 0.000 0.445 329 D N 0.309 120.678 120.400 -0.053 0.000 2.256 329 D HA 0.221 4.879 4.640 0.030 0.000 0.250 329 D C -0.280 175.894 176.300 -0.209 0.000 1.093 329 D CA 0.027 54.027 54.000 -0.001 0.000 0.882 329 D CB 0.598 41.403 40.800 0.008 0.000 1.185 329 D HN 0.234 nan 8.370 nan 0.000 0.437 330 Y N -0.027 120.305 120.300 0.053 0.000 2.549 330 Y HA 0.199 4.766 4.550 0.028 0.000 0.339 330 Y C 0.708 176.625 175.900 0.027 0.000 1.053 330 Y CA -1.200 56.922 58.100 0.037 0.000 1.105 330 Y CB 1.095 39.572 38.460 0.029 0.000 1.258 330 Y HN 0.263 nan 8.280 nan 0.000 0.478 331 E N 0.558 120.856 120.200 0.163 0.000 2.366 331 E HA 0.250 4.618 4.350 0.030 0.000 0.266 331 E C -0.946 175.715 176.600 0.102 0.000 1.051 331 E CA -0.771 55.690 56.400 0.102 0.000 0.884 331 E CB 0.807 30.547 29.700 0.066 0.000 1.006 331 E HN 0.345 nan 8.360 nan 0.000 0.417 332 E N 2.057 122.300 120.200 0.071 0.000 2.318 332 E HA 0.257 4.625 4.350 0.030 0.000 0.265 332 E C -0.496 176.127 176.600 0.039 0.000 1.069 332 E CA -0.388 56.044 56.400 0.054 0.000 0.893 332 E CB 1.056 30.784 29.700 0.045 0.000 1.076 332 E HN 0.549 nan 8.360 nan 0.000 0.414 333 E N 0.912 121.129 120.200 0.028 0.000 2.275 333 E HA 0.214 4.582 4.350 0.030 0.000 0.270 333 E C -1.055 175.557 176.600 0.021 0.000 0.882 333 E CA -0.486 55.927 56.400 0.022 0.000 0.758 333 E CB 1.847 31.555 29.700 0.014 0.000 1.195 333 E HN 0.294 nan 8.360 nan 0.000 0.419 334 E N 2.296 122.511 120.200 0.024 0.000 2.383 334 E HA 0.082 4.450 4.350 0.030 0.000 0.264 334 E C 0.089 176.708 176.600 0.031 0.000 1.050 334 E CA -0.241 56.177 56.400 0.029 0.000 0.896 334 E CB 0.646 30.363 29.700 0.028 0.000 0.982 334 E HN 0.323 nan 8.360 nan 0.000 0.424 335 I N 2.577 123.175 120.570 0.046 0.000 2.389 335 I HA 0.083 4.270 4.170 0.030 0.000 0.295 335 I C 0.205 176.358 176.117 0.060 0.000 1.117 335 I CA -0.113 61.224 61.300 0.061 0.000 1.317 335 I CB -0.883 37.186 38.000 0.115 0.000 1.431 335 I HN 0.384 nan 8.210 nan 0.000 0.521 336 R N 5.358 125.882 120.500 0.040 0.000 2.234 336 R HA 0.628 4.985 4.340 0.030 0.000 0.324 336 R C -0.425 175.902 176.300 0.046 0.000 1.054 336 R CA -0.623 55.501 56.100 0.040 0.000 0.912 336 R CB 1.040 31.356 30.300 0.026 0.000 1.030 336 R HN 0.348 nan 8.270 nan 0.000 0.455 340 N N 2.842 121.554 118.700 0.021 0.000 2.321 340 N HA 0.333 5.091 4.740 0.030 0.000 0.299 340 N C -0.484 175.038 175.510 0.020 0.000 1.048 340 N CA -0.584 52.477 53.050 0.020 0.000 0.836 340 N CB 1.819 40.317 38.487 0.017 0.000 1.269 340 N HN 0.090 nan 8.380 nan 0.000 0.486 341 E N 0.776 120.989 120.200 0.023 0.000 2.508 341 E HA -0.108 4.260 4.350 0.030 0.000 0.266 341 E C 0.349 176.964 176.600 0.026 0.000 1.010 341 E CA 0.478 56.893 56.400 0.025 0.000 0.955 341 E CB 0.789 30.507 29.700 0.030 0.000 0.946 341 E HN 0.362 nan 8.360 nan 0.000 0.454 342 K N 0.635 121.052 120.400 0.028 0.000 2.387 342 K HA 0.147 4.485 4.320 0.030 0.000 0.197 342 K C 0.279 176.914 176.600 0.059 0.000 1.127 342 K CA 0.399 56.705 56.287 0.031 0.000 0.950 342 K CB 0.638 33.146 32.500 0.013 0.000 1.017 342 K HN 0.393 nan 8.250 nan 0.000 0.519 343 C N 1.325 120.684 119.300 0.099 0.000 3.421 343 C HA 0.322 4.800 4.460 0.030 0.000 0.194 343 C C 1.612 176.700 174.990 0.163 0.000 1.418 343 C CA -1.132 57.977 59.018 0.151 0.000 1.226 343 C CB -0.093 27.814 27.740 0.278 0.000 1.875 343 C HN 0.559 nan 8.230 nan 0.000 0.561 344 G N 2.904 111.756 108.800 0.087 0.000 2.812 344 G HA2 -0.309 3.669 3.960 0.030 0.000 0.218 344 G HA3 -0.309 3.669 3.960 0.030 0.000 0.218 344 G C 1.702 176.634 174.900 0.053 0.000 1.287 344 G CA 1.639 46.780 45.100 0.070 0.000 0.796 344 G HN 0.695 nan 8.290 nan 0.000 0.649 345 K N 0.421 120.823 120.400 0.003 0.000 2.228 345 K HA 0.097 4.434 4.320 0.030 0.000 0.202 345 K C 2.107 178.653 176.600 -0.090 0.000 1.051 345 K CA 1.436 57.708 56.287 -0.026 0.000 0.960 345 K CB -0.132 32.349 32.500 -0.031 0.000 0.743 345 K HN 0.330 nan 8.250 nan 0.000 0.458 346 E N 0.821 120.916 120.200 -0.175 0.000 2.085 346 E HA -0.120 4.247 4.350 0.030 0.000 0.194 346 E C 0.541 176.780 176.600 -0.602 0.000 0.994 346 E CA 1.423 57.557 56.400 -0.443 0.000 0.801 346 E CB -0.179 29.154 29.700 -0.613 0.000 0.743 346 E HN 0.370 nan 8.360 nan 0.000 0.453 347 F N -0.077 119.876 119.950 0.004 0.000 2.772 347 F HA 0.219 4.761 4.527 0.025 0.000 0.302 347 F C 1.594 177.433 175.800 0.066 0.000 1.136 347 F CA -0.204 57.818 58.000 0.036 0.000 1.322 347 F CB 0.020 39.010 39.000 -0.017 0.000 0.967 347 F HN -0.060 nan 8.300 nan 0.000 0.513 348 S N 0.072 115.846 115.700 0.123 0.000 2.383 348 S HA -0.273 4.215 4.470 0.030 0.000 0.229 348 S C 1.826 176.492 174.600 0.109 0.000 1.030 348 S CA 1.657 59.916 58.200 0.097 0.000 1.002 348 S CB -0.501 62.722 63.200 0.038 0.000 0.829 348 S HN 0.675 nan 8.310 nan 0.000 0.467 349 E N -0.223 120.035 120.200 0.098 0.000 2.435 349 E HA 0.054 4.422 4.350 0.030 0.000 0.195 349 E C 0.631 177.286 176.600 0.092 0.000 1.029 349 E CA -0.441 55.992 56.400 0.055 0.000 0.865 349 E CB -0.223 29.473 29.700 -0.008 0.000 0.833 349 E HN 0.554 nan 8.360 nan 0.000 0.510 350 F N 0.000 119.993 119.950 0.072 0.000 2.286 350 F HA 0.000 4.546 4.527 0.032 0.000 0.279 350 F CA 0.000 58.036 58.000 0.060 0.000 1.383 350 F CB 0.000 39.055 39.000 0.092 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574