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 2uw5_1_A DATA FIRST_RESID 15 DATA SEQUENCE VKEFLAKAKE DFLKKWENPA QNTAHLDQFE RIKTLGTGSF GRVMLVKHME DATA SEQUENCE TGNHYAMKIL DKQKVVKLKQ IEHTLNEKRI LQAVNFPFLT KLEFSFKDNS DATA SEQUENCE NLYMVMEYAP GGEMFSHLRR IGRFXEPHAR FYAAQIVLTF EYLHSLDLIY DATA SEQUENCE RDLKPENLMI DQQGYIKVTD 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 0.000 176.164 176.094 0.117 0.000 1.182 15 V CA 0.000 62.333 62.300 0.055 0.000 1.235 15 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 16 K N 1.000 121.439 120.400 0.064 0.000 2.097 16 K HA -0.063 4.663 4.320 0.677 0.000 0.205 16 K C 1.941 178.578 176.600 0.061 0.000 1.050 16 K CA 1.799 58.116 56.287 0.050 0.000 0.938 16 K CB 0.034 32.547 32.500 0.021 0.000 0.718 16 K HN 0.524 nan 8.250 nan 0.000 0.442 17 E N -0.428 119.818 120.200 0.077 0.000 2.072 17 E HA -0.164 4.592 4.350 0.677 0.000 0.190 17 E C 1.886 178.547 176.600 0.102 0.000 0.982 17 E CA 0.826 57.270 56.400 0.073 0.000 0.803 17 E CB -0.382 29.361 29.700 0.072 0.000 0.755 17 E HN 0.325 nan 8.360 nan 0.000 0.453 18 F N 1.742 121.697 119.950 0.007 0.000 2.095 18 F HA -0.222 4.706 4.527 0.668 0.000 0.298 18 F C 1.992 177.823 175.800 0.053 0.000 1.104 18 F CA 1.011 59.024 58.000 0.021 0.000 1.232 18 F CB -0.124 38.865 39.000 -0.018 0.000 0.987 18 F HN -0.063 nan 8.300 nan 0.000 0.475 19 L N 0.665 121.920 121.223 0.053 0.000 2.046 19 L HA -0.109 4.637 4.340 0.677 0.000 0.208 19 L C 2.786 179.591 176.870 -0.109 0.000 1.077 19 L CA 1.849 56.659 54.840 -0.050 0.000 0.747 19 L CB -1.928 40.159 42.059 0.048 0.000 0.896 19 L HN 0.275 nan 8.230 nan 0.000 0.432 20 A N -1.081 121.706 122.820 -0.055 0.000 1.883 20 A HA -0.227 4.499 4.320 0.677 0.000 0.217 20 A C 2.422 179.969 177.584 -0.061 0.000 1.186 20 A CA 1.708 53.717 52.037 -0.046 0.000 0.624 20 A CB -0.453 18.537 19.000 -0.015 0.000 0.822 20 A HN 0.219 nan 8.150 nan 0.000 0.444 21 K N -0.099 120.252 120.400 -0.081 0.000 2.097 21 K HA -0.012 4.714 4.320 0.677 0.000 0.205 21 K C 2.184 178.718 176.600 -0.111 0.000 1.050 21 K CA 1.351 57.590 56.287 -0.079 0.000 0.938 21 K CB -0.635 31.823 32.500 -0.071 0.000 0.718 21 K HN 0.397 nan 8.250 nan 0.000 0.442 22 A N 1.011 123.695 122.820 -0.226 0.000 1.902 22 A HA -0.185 4.541 4.320 0.677 0.000 0.217 22 A C 2.166 179.727 177.584 -0.038 0.000 1.181 22 A CA 1.916 53.856 52.037 -0.161 0.000 0.623 22 A CB -0.364 18.485 19.000 -0.253 0.000 0.818 22 A HN 0.338 nan 8.150 nan 0.000 0.443 23 K N -0.373 119.982 120.400 -0.075 0.000 2.148 23 K HA -0.144 4.582 4.320 0.677 0.000 0.204 23 K C 2.044 178.691 176.600 0.079 0.000 1.050 23 K CA 1.393 57.673 56.287 -0.013 0.000 0.942 23 K CB -0.108 32.355 32.500 -0.061 0.000 0.724 23 K HN 0.641 nan 8.250 nan 0.000 0.446 24 E N 0.427 120.647 120.200 0.034 0.000 2.077 24 E HA -0.211 4.545 4.350 0.677 0.000 0.193 24 E C 1.121 177.757 176.600 0.060 0.000 0.989 24 E CA 1.556 57.981 56.400 0.041 0.000 0.800 24 E CB 0.101 29.811 29.700 0.016 0.000 0.746 24 E HN 0.325 nan 8.360 nan 0.000 0.452 25 D N 0.107 120.549 120.400 0.070 0.000 2.097 25 D HA -0.168 4.878 4.640 0.677 0.000 0.195 25 D C 1.702 178.078 176.300 0.127 0.000 0.989 25 D CA 0.855 54.907 54.000 0.086 0.000 0.827 25 D CB -0.585 40.271 40.800 0.093 0.000 0.966 25 D HN 0.209 nan 8.370 nan 0.000 0.456 26 F N 1.334 121.302 119.950 0.029 0.000 2.069 26 F HA -0.208 4.725 4.527 0.677 0.000 0.298 26 F C 2.031 177.889 175.800 0.096 0.000 1.113 26 F CA 1.027 59.056 58.000 0.049 0.000 1.214 26 F CB -0.343 38.636 39.000 -0.034 0.000 0.978 26 F HN -0.144 nan 8.300 nan 0.000 0.474 27 L N 0.983 122.211 121.223 0.009 0.000 2.042 27 L HA -0.229 4.517 4.340 0.677 0.000 0.210 27 L C 2.384 179.239 176.870 -0.025 0.000 1.076 27 L CA 1.751 56.569 54.840 -0.037 0.000 0.749 27 L CB -1.235 40.874 42.059 0.084 0.000 0.893 27 L HN 0.156 nan 8.230 nan 0.000 0.432 28 K N -0.643 119.749 120.400 -0.014 0.000 2.032 28 K HA -0.209 4.517 4.320 0.677 0.000 0.209 28 K C 2.060 178.630 176.600 -0.051 0.000 1.048 28 K CA 1.579 57.856 56.287 -0.017 0.000 0.927 28 K CB -0.131 32.368 32.500 -0.002 0.000 0.712 28 K HN 0.321 nan 8.250 nan 0.000 0.441 29 K N -0.106 120.248 120.400 -0.078 0.000 2.103 29 K HA -0.143 4.583 4.320 0.677 0.000 0.204 29 K C 1.931 178.443 176.600 -0.146 0.000 1.052 29 K CA 0.970 57.199 56.287 -0.096 0.000 0.945 29 K CB -0.186 32.274 32.500 -0.065 0.000 0.722 29 K HN 0.391 nan 8.250 nan 0.000 0.443 30 W N 2.724 123.733 121.300 -0.486 0.000 2.335 30 W HA -0.219 4.846 4.660 0.675 0.000 0.311 30 W C 1.159 177.528 176.519 -0.250 0.000 1.213 30 W CA 1.488 58.529 57.345 -0.505 0.000 1.274 30 W CB 0.141 29.074 29.460 -0.879 0.000 1.148 30 W HN 0.051 nan 8.180 nan 0.000 0.498 31 E N -0.278 119.833 120.200 -0.148 0.000 2.285 31 E HA -0.103 4.653 4.350 0.677 0.000 0.194 31 E C 0.382 176.875 176.600 -0.178 0.000 0.997 31 E CA 0.777 57.073 56.400 -0.172 0.000 0.845 31 E CB -0.472 29.218 29.700 -0.017 0.000 0.782 31 E HN 0.142 nan 8.360 nan 0.000 0.491 32 N N 0.926 119.536 118.700 -0.150 0.000 2.790 32 N HA 0.181 5.327 4.740 0.677 0.000 0.256 32 N C -2.865 172.568 175.510 -0.128 0.000 1.409 32 N CA -1.806 51.170 53.050 -0.124 0.000 0.799 32 N CB 1.062 39.504 38.487 -0.074 0.000 1.170 32 N HN -0.214 nan 8.380 nan 0.000 0.507 33 P HA 0.139 nan 4.420 nan 0.000 0.268 33 P C -0.461 176.773 177.300 -0.110 0.000 1.205 33 P CA -0.245 62.760 63.100 -0.158 0.000 0.771 33 P CB 0.603 32.177 31.700 -0.210 0.000 0.858 34 A N 2.940 125.705 122.820 -0.092 0.000 2.445 34 A HA 0.295 5.021 4.320 0.677 0.000 0.242 34 A C 0.045 177.587 177.584 -0.070 0.000 1.075 34 A CA 0.335 52.336 52.037 -0.061 0.000 0.777 34 A CB -0.207 18.765 19.000 -0.048 0.000 1.013 34 A HN 0.614 nan 8.150 nan 0.000 0.493 35 Q N 0.927 120.715 119.800 -0.020 0.000 2.295 35 Q HA 0.349 5.095 4.340 0.677 0.000 0.268 35 Q C -0.668 175.380 176.000 0.080 0.000 1.010 35 Q CA -0.550 55.254 55.803 0.001 0.000 0.856 35 Q CB 1.104 29.840 28.738 -0.004 0.000 1.349 35 Q HN 0.959 nan 8.270 nan 0.000 0.412 36 N N 1.495 120.286 118.700 0.152 0.000 2.727 36 N HA -0.159 4.987 4.740 0.677 0.000 0.251 36 N C -0.186 175.440 175.510 0.194 0.000 1.040 36 N CA 1.442 54.621 53.050 0.216 0.000 0.712 36 N CB -0.927 37.659 38.487 0.164 0.000 0.912 36 N HN 0.745 nan 8.380 nan 0.000 0.545 37 T N -2.799 111.907 114.554 0.254 0.000 3.144 37 T HA 0.669 5.425 4.350 0.677 0.000 0.249 37 T C 0.685 175.558 174.700 0.289 0.000 1.089 37 T CA 0.533 62.791 62.100 0.265 0.000 0.989 37 T CB 0.374 69.417 68.868 0.291 0.000 0.992 37 T HN 0.699 nan 8.240 nan 0.000 0.540 38 A N 0.171 123.102 122.820 0.185 0.000 2.506 38 A HA 0.689 5.415 4.320 0.677 0.000 0.305 38 A C -1.702 175.499 177.584 -0.639 0.000 1.166 38 A CA -0.911 51.034 52.037 -0.154 0.000 0.638 38 A CB 0.942 19.870 19.000 -0.119 0.000 1.336 38 A HN 0.438 nan 8.150 nan 0.000 0.493 39 H N -0.181 118.270 119.070 -1.031 0.000 2.996 39 H HA 0.395 5.357 4.556 0.677 0.000 0.368 39 H C 0.185 174.992 175.328 -0.869 0.000 1.185 39 H CA -0.298 55.105 56.048 -1.074 0.000 1.160 39 H CB 1.819 31.305 29.762 -0.459 0.000 1.820 39 H HN 0.598 nan 8.280 nan 0.000 0.547 40 L N 1.850 122.595 121.223 -0.797 0.000 2.021 40 L HA -0.245 4.501 4.340 0.677 0.000 0.215 40 L C 1.148 178.106 176.870 0.146 0.000 1.074 40 L CA 2.685 57.413 54.840 -0.187 0.000 0.760 40 L CB -0.271 41.623 42.059 -0.274 0.000 0.889 40 L HN 0.704 nan 8.230 nan 0.000 0.433 41 D N -1.946 118.596 120.400 0.238 0.000 2.338 41 D HA -0.136 4.910 4.640 0.677 0.000 0.239 41 D C 1.494 177.757 176.300 -0.061 0.000 1.095 41 D CA 0.243 54.293 54.000 0.084 0.000 0.888 41 D CB -0.137 40.687 40.800 0.041 0.000 0.899 41 D HN 0.432 nan 8.370 nan 0.000 0.525 42 Q N -0.776 118.938 119.800 -0.144 0.000 2.403 42 Q HA 0.180 4.926 4.340 0.677 0.000 0.203 42 Q C -0.546 175.083 176.000 -0.618 0.000 0.932 42 Q CA 0.208 55.741 55.803 -0.450 0.000 0.945 42 Q CB 0.259 28.625 28.738 -0.619 0.000 1.045 42 Q HN 0.313 nan 8.270 nan 0.000 0.511 43 F N 0.219 120.156 119.950 -0.021 0.000 2.551 43 F HA 0.293 5.225 4.527 0.676 0.000 0.316 43 F C -0.011 175.795 175.800 0.010 0.000 1.089 43 F CA -1.180 56.842 58.000 0.036 0.000 0.915 43 F CB 1.644 40.697 39.000 0.088 0.000 1.186 43 F HN -0.193 nan 8.300 nan 0.000 0.456 44 E N 3.533 123.840 120.200 0.179 0.000 2.146 44 E HA 0.309 5.065 4.350 0.677 0.000 0.282 44 E C -0.691 175.982 176.600 0.122 0.000 0.989 44 E CA -0.694 55.768 56.400 0.103 0.000 0.799 44 E CB 0.714 30.439 29.700 0.040 0.000 1.088 44 E HN 0.566 nan 8.360 nan 0.000 0.397 45 R N 4.869 125.429 120.500 0.099 0.000 2.267 45 R HA 0.264 5.010 4.340 0.677 0.000 0.319 45 R C 0.644 176.975 176.300 0.051 0.000 1.067 45 R CA 0.011 56.156 56.100 0.075 0.000 0.936 45 R CB 0.812 31.153 30.300 0.069 0.000 1.006 45 R HN 0.666 nan 8.270 nan 0.000 0.452 46 I N 1.274 121.865 120.570 0.035 0.000 3.136 46 I HA 0.090 4.666 4.170 0.677 0.000 0.262 46 I C 0.446 176.571 176.117 0.013 0.000 1.132 46 I CA 0.413 61.730 61.300 0.029 0.000 1.450 46 I CB 0.404 38.426 38.000 0.037 0.000 1.315 46 I HN 0.410 nan 8.210 nan 0.000 0.460 47 K N 0.062 120.452 120.400 -0.016 0.000 2.578 47 K HA 0.285 5.011 4.320 0.677 0.000 0.269 47 K C -1.164 175.411 176.600 -0.041 0.000 0.941 47 K CA -0.461 55.819 56.287 -0.012 0.000 0.847 47 K CB 1.986 34.482 32.500 -0.007 0.000 1.397 47 K HN -0.210 nan 8.250 nan 0.000 0.422 48 T N 4.304 118.854 114.554 -0.006 0.000 2.779 48 T HA 0.221 4.977 4.350 0.677 0.000 0.296 48 T C 0.992 175.663 174.700 -0.048 0.000 0.938 48 T CA -0.177 61.892 62.100 -0.050 0.000 1.119 48 T CB 0.312 69.164 68.868 -0.028 0.000 0.891 48 T HN 0.455 nan 8.240 nan 0.000 0.526 49 L N 2.423 123.544 121.223 -0.171 0.000 2.585 49 L HA 0.415 5.161 4.340 0.677 0.000 0.226 49 L C 1.282 178.073 176.870 -0.132 0.000 1.113 49 L CA -0.209 54.525 54.840 -0.176 0.000 0.876 49 L CB 0.062 41.849 42.059 -0.454 0.000 1.072 49 L HN 0.790 nan 8.230 nan 0.000 0.468 50 G N -1.338 107.139 108.800 -0.537 0.000 2.338 50 G HA2 0.372 4.738 3.960 0.677 0.000 0.295 50 G HA3 0.372 4.738 3.960 0.677 0.000 0.295 50 G C -1.607 172.890 174.900 -0.672 0.000 1.461 50 G CA -0.327 44.316 45.100 -0.762 0.000 0.817 50 G HN -0.294 nan 8.290 nan 0.000 0.556 51 T N -1.175 113.056 114.554 -0.538 0.000 2.903 51 T HA 0.833 5.589 4.350 0.677 0.000 0.299 51 T C 0.135 174.702 174.700 -0.222 0.000 1.093 51 T CA 0.422 62.325 62.100 -0.327 0.000 1.002 51 T CB 1.749 70.480 68.868 -0.228 0.000 1.127 51 T HN 1.628 nan 8.240 nan 0.000 0.488 52 G N 0.472 109.130 108.800 -0.238 0.000 2.766 52 G HA2 0.498 4.864 3.960 0.677 0.000 0.288 52 G HA3 0.498 4.864 3.960 0.677 0.000 0.288 52 G C 0.692 175.426 174.900 -0.276 0.000 1.408 52 G CA -0.437 44.482 45.100 -0.302 0.000 0.852 52 G HN 0.602 nan 8.290 nan 0.000 0.487 53 S N -0.840 114.677 115.700 -0.305 0.000 2.406 53 S HA -0.024 4.852 4.470 0.677 0.000 0.228 53 S C 1.251 175.851 174.600 0.000 0.000 1.020 53 S CA 1.612 59.761 58.200 -0.085 0.000 0.965 53 S CB -0.306 62.945 63.200 0.085 0.000 0.798 53 S HN 0.583 nan 8.310 nan 0.000 0.488 54 F N -0.635 119.296 119.950 -0.033 0.000 2.724 54 F HA 0.733 5.666 4.527 0.676 0.000 0.310 54 F C 0.647 176.389 175.800 -0.097 0.000 1.107 54 F CA -0.550 57.417 58.000 -0.054 0.000 1.218 54 F CB 0.014 38.989 39.000 -0.041 0.000 1.042 54 F HN 0.099 nan 8.300 nan 0.000 0.540 55 G N 0.943 109.597 108.800 -0.244 0.000 2.428 55 G HA2 0.605 4.971 3.960 0.677 0.000 0.305 55 G HA3 0.605 4.971 3.960 0.677 0.000 0.305 55 G C -1.766 173.000 174.900 -0.223 0.000 1.260 55 G CA -1.019 43.958 45.100 -0.205 0.000 0.853 55 G HN 0.363 nan 8.290 nan 0.000 0.480 56 R N -1.626 118.756 120.500 -0.197 0.000 2.734 56 R HA 0.742 5.488 4.340 0.677 0.000 0.271 56 R C -1.974 174.227 176.300 -0.165 0.000 1.021 56 R CA -0.791 55.193 56.100 -0.194 0.000 0.893 56 R CB 1.622 31.822 30.300 -0.166 0.000 1.244 56 R HN 0.565 nan 8.270 nan 0.000 0.464 57 V N 2.271 122.085 119.914 -0.167 0.000 2.448 57 V HA 0.491 5.017 4.120 0.677 0.000 0.295 57 V C -0.111 175.909 176.094 -0.124 0.000 1.025 57 V CA -0.648 61.583 62.300 -0.116 0.000 0.859 57 V CB 1.647 33.424 31.823 -0.076 0.000 0.988 57 V HN 0.626 nan 8.190 nan 0.000 0.431 58 M N 4.614 124.160 119.600 -0.090 0.000 2.528 58 M HA 0.512 5.398 4.480 0.677 0.000 0.321 58 M C -0.686 175.552 176.300 -0.105 0.000 1.153 58 M CA -0.700 54.546 55.300 -0.091 0.000 0.951 58 M CB 2.392 34.964 32.600 -0.047 0.000 1.705 58 M HN 0.429 nan 8.290 nan 0.000 0.451 59 L N 4.217 125.338 121.223 -0.170 0.000 2.410 59 L HA 0.443 5.189 4.340 0.677 0.000 0.273 59 L C -0.743 176.084 176.870 -0.072 0.000 1.144 59 L CA -0.279 54.417 54.840 -0.240 0.000 0.863 59 L CB 0.505 42.337 42.059 -0.377 0.000 1.140 59 L HN 0.661 nan 8.230 nan 0.000 0.463 60 V N 2.323 122.243 119.914 0.011 0.000 3.102 60 V HA 0.583 5.108 4.120 0.677 0.000 0.312 60 V C -0.870 175.319 176.094 0.158 0.000 1.135 60 V CA -1.151 61.221 62.300 0.119 0.000 1.022 60 V CB 2.017 33.937 31.823 0.162 0.000 1.056 60 V HN 0.785 nan 8.190 nan 0.000 0.436 61 K N 1.139 121.617 120.400 0.130 0.000 2.323 61 K HA 0.442 5.168 4.320 0.677 0.000 0.259 61 K C -1.110 175.600 176.600 0.184 0.000 0.947 61 K CA -0.741 55.528 56.287 -0.030 0.000 0.819 61 K CB 0.908 33.258 32.500 -0.250 0.000 1.109 61 K HN 1.047 nan 8.250 nan 0.000 0.429 62 H N 4.903 124.051 119.070 0.130 0.000 3.015 62 H HA 0.078 5.042 4.556 0.679 0.000 0.268 62 H C 0.886 176.130 175.328 -0.140 0.000 1.113 62 H CA 0.457 56.485 56.048 -0.033 0.000 1.479 62 H CB 0.508 30.418 29.762 0.247 0.000 1.493 62 H HN 0.697 nan 8.280 nan 0.000 0.486 63 M N 2.800 122.142 119.600 -0.431 0.000 2.175 63 M HA -0.132 4.754 4.480 0.677 0.000 0.264 63 M C 1.979 178.078 176.300 -0.335 0.000 1.063 63 M CA 1.374 56.485 55.300 -0.314 0.000 1.119 63 M CB 0.085 32.525 32.600 -0.267 0.000 1.377 63 M HN 0.693 nan 8.290 nan 0.000 0.415 64 E N -0.553 119.327 120.200 -0.534 0.000 2.208 64 E HA -0.138 4.618 4.350 0.677 0.000 0.193 64 E C 1.634 178.120 176.600 -0.190 0.000 0.988 64 E CA 1.913 58.101 56.400 -0.353 0.000 0.828 64 E CB -0.716 28.756 29.700 -0.380 0.000 0.763 64 E HN 0.595 nan 8.360 nan 0.000 0.478 65 T N -3.833 110.634 114.554 -0.145 0.000 2.990 65 T HA 0.387 5.143 4.350 0.677 0.000 0.250 65 T C 1.589 176.288 174.700 -0.002 0.000 1.041 65 T CA 0.506 62.621 62.100 0.024 0.000 1.010 65 T CB 0.433 69.430 68.868 0.215 0.000 1.003 65 T HN 0.311 nan 8.240 nan 0.000 0.499 66 G N 2.118 110.883 108.800 -0.060 0.000 2.166 66 G HA2 -0.262 4.104 3.960 0.677 0.000 0.260 66 G HA3 -0.262 4.104 3.960 0.677 0.000 0.260 66 G C -0.065 174.764 174.900 -0.118 0.000 0.986 66 G CA 0.005 45.051 45.100 -0.089 0.000 0.683 66 G HN 0.609 nan 8.290 nan 0.000 0.527 67 N N 0.885 119.549 118.700 -0.061 0.000 2.530 67 N HA 0.257 5.403 4.740 0.677 0.000 0.273 67 N C 0.074 175.371 175.510 -0.355 0.000 1.173 67 N CA 0.089 53.032 53.050 -0.180 0.000 0.967 67 N CB 0.293 38.636 38.487 -0.240 0.000 1.109 67 N HN 0.356 nan 8.380 nan 0.000 0.453 68 H N 1.997 120.919 119.070 -0.247 0.000 2.502 68 H HA 0.259 5.220 4.556 0.675 0.000 0.327 68 H C -0.512 174.642 175.328 -0.291 0.000 1.099 68 H CA 0.232 56.178 56.048 -0.169 0.000 1.323 68 H CB 0.732 30.458 29.762 -0.061 0.000 1.450 68 H HN 0.458 nan 8.280 nan 0.000 0.502 69 Y N -0.361 120.084 120.300 0.241 0.000 2.634 69 Y HA 0.457 5.408 4.550 0.669 0.000 0.340 69 Y C -0.102 175.864 175.900 0.111 0.000 1.058 69 Y CA -1.126 57.111 58.100 0.229 0.000 1.081 69 Y CB 1.468 40.075 38.460 0.244 0.000 1.295 69 Y HN 0.663 nan 8.280 nan 0.000 0.487 70 A N 2.281 125.308 122.820 0.345 0.000 2.260 70 A HA 0.650 5.376 4.320 0.677 0.000 0.314 70 A C -0.791 176.852 177.584 0.099 0.000 1.257 70 A CA -0.578 51.566 52.037 0.179 0.000 0.871 70 A CB 0.202 19.346 19.000 0.239 0.000 1.166 70 A HN 0.776 nan 8.150 nan 0.000 0.522 71 M N 3.542 123.148 119.600 0.011 0.000 2.072 71 M HA 0.344 5.230 4.480 0.677 0.000 0.331 71 M C -0.354 175.917 176.300 -0.048 0.000 1.004 71 M CA -0.403 54.866 55.300 -0.052 0.000 0.952 71 M CB 0.683 33.214 32.600 -0.116 0.000 1.511 71 M HN 0.659 nan 8.290 nan 0.000 0.422 72 K N 5.909 126.279 120.400 -0.051 0.000 2.316 72 K HA 0.420 5.146 4.320 0.677 0.000 0.289 72 K C -1.382 175.130 176.600 -0.147 0.000 1.070 72 K CA -0.162 56.078 56.287 -0.078 0.000 0.928 72 K CB 0.427 32.903 32.500 -0.040 0.000 1.039 72 K HN 0.719 nan 8.250 nan 0.000 0.480 73 I N 5.835 126.294 120.570 -0.185 0.000 2.330 73 I HA 0.194 4.769 4.170 0.677 0.000 0.289 73 I C -0.969 174.959 176.117 -0.315 0.000 1.001 73 I CA -1.019 60.081 61.300 -0.333 0.000 1.193 73 I CB 1.089 38.950 38.000 -0.232 0.000 1.345 73 I HN 0.339 nan 8.210 nan 0.000 0.461 74 L N 5.968 126.951 121.223 -0.401 0.000 2.305 74 L HA 0.343 5.089 4.340 0.677 0.000 0.284 74 L C 0.050 176.721 176.870 -0.331 0.000 1.013 74 L CA -0.363 54.319 54.840 -0.263 0.000 0.819 74 L CB 1.178 43.116 42.059 -0.201 0.000 1.227 74 L HN 0.468 nan 8.230 nan 0.000 0.417 75 D N 3.366 123.654 120.400 -0.186 0.000 2.346 75 D HA 0.024 5.070 4.640 0.677 0.000 0.260 75 D C 1.003 177.189 176.300 -0.191 0.000 1.252 75 D CA 0.133 54.028 54.000 -0.175 0.000 0.895 75 D CB 0.969 41.723 40.800 -0.077 0.000 1.097 75 D HN 0.463 nan 8.370 nan 0.000 0.489 76 K N 2.570 122.784 120.400 -0.311 0.000 2.074 76 K HA -0.226 4.500 4.320 0.677 0.000 0.209 76 K C 1.883 178.454 176.600 -0.048 0.000 1.048 76 K CA 1.392 57.456 56.287 -0.371 0.000 0.926 76 K CB 0.156 32.406 32.500 -0.417 0.000 0.713 76 K HN 0.562 nan 8.250 nan 0.000 0.444 77 Q N 0.537 120.322 119.800 -0.024 0.000 2.084 77 Q HA -0.135 4.611 4.340 0.677 0.000 0.202 77 Q C 1.952 177.967 176.000 0.026 0.000 0.978 77 Q CA 1.349 57.166 55.803 0.024 0.000 0.844 77 Q CB 0.030 28.774 28.738 0.011 0.000 0.898 77 Q HN 0.260 nan 8.270 nan 0.000 0.426 78 K N 0.017 120.428 120.400 0.019 0.000 2.097 78 K HA -0.086 4.640 4.320 0.677 0.000 0.205 78 K C 2.117 178.731 176.600 0.023 0.000 1.050 78 K CA 1.094 57.413 56.287 0.054 0.000 0.938 78 K CB -0.058 32.503 32.500 0.101 0.000 0.718 78 K HN 0.020 nan 8.250 nan 0.000 0.442 79 V N 1.315 121.211 119.914 -0.030 0.000 2.287 79 V HA -0.249 4.277 4.120 0.677 0.000 0.248 79 V C 2.327 178.369 176.094 -0.087 0.000 1.053 79 V CA 1.592 63.774 62.300 -0.197 0.000 1.027 79 V CB -0.395 31.368 31.823 -0.099 0.000 0.646 79 V HN 0.080 nan 8.190 nan 0.000 0.447 80 V N -0.414 119.532 119.914 0.052 0.000 2.295 80 V HA -0.306 4.220 4.120 0.677 0.000 0.246 80 V C 2.431 178.513 176.094 -0.020 0.000 1.049 80 V CA 2.222 64.535 62.300 0.023 0.000 1.024 80 V CB -0.717 31.139 31.823 0.055 0.000 0.648 80 V HN 0.519 nan 8.190 nan 0.000 0.447 81 K N -0.314 120.083 120.400 -0.005 0.000 2.103 81 K HA -0.115 4.611 4.320 0.677 0.000 0.207 81 K C 1.720 178.317 176.600 -0.006 0.000 1.048 81 K CA 1.338 57.626 56.287 0.001 0.000 0.930 81 K CB -0.227 32.285 32.500 0.021 0.000 0.716 81 K HN 0.378 nan 8.250 nan 0.000 0.444 82 L N 0.677 121.883 121.223 -0.029 0.000 2.611 82 L HA 0.078 4.824 4.340 0.677 0.000 0.229 82 L C -0.177 176.658 176.870 -0.059 0.000 1.137 82 L CA 0.065 54.892 54.840 -0.022 0.000 0.901 82 L CB -0.084 41.974 42.059 -0.002 0.000 1.098 82 L HN 0.121 nan 8.230 nan 0.000 0.456 83 K N 0.294 120.646 120.400 -0.079 0.000 3.096 83 K HA -0.205 4.521 4.320 0.677 0.000 0.266 83 K C 0.130 176.648 176.600 -0.137 0.000 1.043 83 K CA 0.180 56.411 56.287 -0.093 0.000 0.758 83 K CB -1.038 31.423 32.500 -0.066 0.000 1.260 83 K HN 0.303 nan 8.250 nan 0.000 0.481 84 Q N -0.450 119.245 119.800 -0.175 0.000 2.175 84 Q HA 0.255 5.001 4.340 0.677 0.000 0.225 84 Q C 1.437 177.391 176.000 -0.076 0.000 0.837 84 Q CA -0.009 55.689 55.803 -0.175 0.000 1.032 84 Q CB 0.294 28.749 28.738 -0.472 0.000 1.137 84 Q HN 0.481 nan 8.270 nan 0.000 0.483 85 I N 0.152 120.677 120.570 -0.075 0.000 2.133 85 I HA -0.278 4.297 4.170 0.677 0.000 0.238 85 I C 2.276 178.401 176.117 0.013 0.000 1.074 85 I CA 1.316 62.586 61.300 -0.050 0.000 1.342 85 I CB 0.029 37.858 38.000 -0.285 0.000 1.053 85 I HN 0.167 nan 8.210 nan 0.000 0.404 86 E N 0.643 120.819 120.200 -0.040 0.000 2.077 86 E HA -0.242 4.514 4.350 0.677 0.000 0.193 86 E C 2.086 178.796 176.600 0.185 0.000 0.989 86 E CA 1.691 58.112 56.400 0.034 0.000 0.800 86 E CB -0.235 29.456 29.700 -0.015 0.000 0.746 86 E HN 0.520 nan 8.360 nan 0.000 0.452 87 H N -1.530 117.606 119.070 0.109 0.000 2.387 87 H HA -0.071 4.893 4.556 0.680 0.000 0.299 87 H C 1.721 177.143 175.328 0.157 0.000 1.090 87 H CA 1.362 57.500 56.048 0.151 0.000 1.332 87 H CB 0.224 30.088 29.762 0.169 0.000 1.386 87 H HN 0.170 nan 8.280 nan 0.000 0.516 88 T N 0.671 115.390 114.554 0.275 0.000 2.942 88 T HA -0.044 4.712 4.350 0.677 0.000 0.265 88 T C 2.145 177.048 174.700 0.339 0.000 1.062 88 T CA 0.507 62.773 62.100 0.276 0.000 1.139 88 T CB -0.046 68.966 68.868 0.240 0.000 0.883 88 T HN 0.203 nan 8.240 nan 0.000 0.468 89 L N 1.162 122.575 121.223 0.316 0.000 2.056 89 L HA -0.098 4.648 4.340 0.677 0.000 0.207 89 L C 2.567 179.562 176.870 0.208 0.000 1.078 89 L CA 0.851 55.854 54.840 0.272 0.000 0.749 89 L CB -0.665 41.504 42.059 0.183 0.000 0.901 89 L HN 0.178 nan 8.230 nan 0.000 0.433 90 N N 0.258 119.105 118.700 0.246 0.000 2.036 90 N HA -0.256 4.890 4.740 0.677 0.000 0.195 90 N C 1.738 177.427 175.510 0.299 0.000 1.037 90 N CA 1.643 54.869 53.050 0.293 0.000 0.855 90 N CB -0.286 38.392 38.487 0.319 0.000 1.033 90 N HN 0.413 nan 8.380 nan 0.000 0.423 91 E N 0.987 121.356 120.200 0.282 0.000 2.033 91 E HA -0.227 4.528 4.350 0.677 0.000 0.199 91 E C 1.923 178.642 176.600 0.198 0.000 1.011 91 E CA 1.314 57.884 56.400 0.282 0.000 0.815 91 E CB -0.012 29.847 29.700 0.265 0.000 0.755 91 E HN 0.120 nan 8.360 nan 0.000 0.451 92 K N 0.974 121.467 120.400 0.156 0.000 2.057 92 K HA -0.214 4.512 4.320 0.677 0.000 0.207 92 K C 2.334 178.908 176.600 -0.045 0.000 1.049 92 K CA 1.587 57.867 56.287 -0.011 0.000 0.931 92 K CB -0.295 32.064 32.500 -0.237 0.000 0.714 92 K HN 0.088 nan 8.250 nan 0.000 0.440 93 R N 0.390 120.896 120.500 0.010 0.000 2.092 93 R HA -0.034 4.712 4.340 0.677 0.000 0.231 93 R C 2.446 178.863 176.300 0.195 0.000 1.119 93 R CA 1.238 57.329 56.100 -0.014 0.000 0.970 93 R CB -0.157 30.063 30.300 -0.134 0.000 0.864 93 R HN 0.210 nan 8.270 nan 0.000 0.440 94 I N 0.375 121.158 120.570 0.355 0.000 2.233 94 I HA -0.250 4.326 4.170 0.677 0.000 0.243 94 I C 1.920 178.172 176.117 0.225 0.000 1.093 94 I CA 0.574 62.148 61.300 0.458 0.000 1.380 94 I CB -0.170 38.101 38.000 0.451 0.000 1.067 94 I HN 0.179 nan 8.210 nan 0.000 0.413 95 L N 0.921 122.169 121.223 0.042 0.000 2.083 95 L HA -0.218 4.528 4.340 0.677 0.000 0.209 95 L C 2.571 179.418 176.870 -0.038 0.000 1.083 95 L CA 1.932 56.699 54.840 -0.121 0.000 0.752 95 L CB -1.035 40.929 42.059 -0.157 0.000 0.899 95 L HN 0.429 nan 8.230 nan 0.000 0.433 96 Q N -1.520 118.271 119.800 -0.015 0.000 2.369 96 Q HA 0.015 4.761 4.340 0.677 0.000 0.206 96 Q C 1.796 177.809 176.000 0.021 0.000 0.963 96 Q CA 1.499 57.285 55.803 -0.029 0.000 0.894 96 Q CB -0.535 28.157 28.738 -0.077 0.000 0.965 96 Q HN 0.311 nan 8.270 nan 0.000 0.475 97 A N 0.765 123.646 122.820 0.102 0.000 2.063 97 A HA 0.320 5.046 4.320 0.677 0.000 0.211 97 A C 0.995 178.779 177.584 0.334 0.000 1.177 97 A CA 0.345 52.467 52.037 0.142 0.000 0.759 97 A CB -0.101 18.911 19.000 0.019 0.000 0.857 97 A HN 0.344 nan 8.150 nan 0.000 0.468 98 V N -1.497 118.624 119.914 0.345 0.000 3.170 98 V HA 0.505 5.031 4.120 0.677 0.000 0.309 98 V C -0.245 176.007 176.094 0.263 0.000 1.071 98 V CA -0.756 61.787 62.300 0.404 0.000 1.063 98 V CB 1.339 33.375 31.823 0.355 0.000 1.123 98 V HN 0.425 nan 8.190 nan 0.000 0.464 99 N N 0.938 119.811 118.700 0.289 0.000 2.812 99 N HA 0.387 5.533 4.740 0.677 0.000 0.262 99 N C -2.331 173.174 175.510 -0.008 0.000 1.241 99 N CA -0.306 52.817 53.050 0.122 0.000 0.854 99 N CB 1.495 40.064 38.487 0.136 0.000 1.506 99 N HN 0.752 nan 8.380 nan 0.000 0.576 100 F N 4.432 124.205 119.950 -0.295 0.000 2.650 100 F HA 0.470 5.382 4.527 0.640 0.000 0.310 100 F C -1.945 173.646 175.800 -0.348 0.000 1.112 100 F CA -1.408 56.334 58.000 -0.430 0.000 0.986 100 F CB 1.706 40.255 39.000 -0.752 0.000 1.285 100 F HN 0.209 nan 8.300 nan 0.000 0.440 101 P HA -0.130 nan 4.420 nan 0.000 0.218 101 P C 0.648 177.604 177.300 -0.573 0.000 1.148 101 P CA 1.573 64.109 63.100 -0.940 0.000 0.822 101 P CB -0.002 30.773 31.700 -1.543 0.000 0.784 102 F N -0.810 119.116 119.950 -0.040 0.000 2.668 102 F HA 0.319 4.905 4.527 0.099 0.000 0.297 102 F C 0.924 176.831 175.800 0.179 0.000 1.124 102 F CA -0.637 57.428 58.000 0.108 0.000 1.353 102 F CB -0.641 38.454 39.000 0.159 0.000 0.992 102 F HN -0.229 nan 8.300 nan 0.000 0.524 103 L N 0.451 121.833 121.223 0.265 0.000 2.346 103 L HA 0.433 5.179 4.340 0.677 0.000 0.276 103 L C 0.338 177.303 176.870 0.158 0.000 1.006 103 L CA -1.068 53.922 54.840 0.249 0.000 0.817 103 L CB 1.978 44.174 42.059 0.228 0.000 1.272 103 L HN 0.064 nan 8.230 nan 0.000 0.421 104 T N -0.688 113.971 114.554 0.175 0.000 2.784 104 T HA 0.087 4.843 4.350 0.677 0.000 0.291 104 T C 0.130 174.874 174.700 0.072 0.000 0.942 104 T CA -0.621 61.562 62.100 0.138 0.000 1.161 104 T CB 0.556 69.529 68.868 0.174 0.000 0.885 104 T HN 0.334 nan 8.240 nan 0.000 0.534 105 K N 2.703 123.139 120.400 0.060 0.000 2.368 105 K HA 0.138 4.863 4.320 0.677 0.000 0.282 105 K C -0.271 176.325 176.600 -0.007 0.000 1.035 105 K CA -0.696 55.600 56.287 0.015 0.000 0.973 105 K CB 0.552 33.059 32.500 0.012 0.000 0.957 105 K HN 0.662 nan 8.250 nan 0.000 0.474 106 L N 5.605 126.797 121.223 -0.051 0.000 2.342 106 L HA 0.076 4.821 4.340 0.677 0.000 0.285 106 L C 1.179 177.947 176.870 -0.170 0.000 1.095 106 L CA 0.604 55.394 54.840 -0.082 0.000 0.843 106 L CB 0.509 42.521 42.059 -0.078 0.000 1.201 106 L HN 0.608 nan 8.230 nan 0.000 0.445 107 E N 4.209 124.245 120.200 -0.273 0.000 2.102 107 E HA 0.118 4.874 4.350 0.677 0.000 0.190 107 E C -0.459 175.565 176.600 -0.960 0.000 0.971 107 E CA 0.952 56.963 56.400 -0.648 0.000 0.821 107 E CB 0.228 29.425 29.700 -0.838 0.000 0.777 107 E HN 0.497 nan 8.360 nan 0.000 0.460 108 F N -0.717 119.169 119.950 -0.107 0.000 2.626 108 F HA 0.349 5.284 4.527 0.680 0.000 0.311 108 F C -0.148 175.669 175.800 0.028 0.000 1.088 108 F CA -1.083 56.927 58.000 0.017 0.000 0.949 108 F CB 1.872 40.959 39.000 0.147 0.000 1.322 108 F HN -0.299 nan 8.300 nan 0.000 0.461 109 S N 1.255 117.138 115.700 0.305 0.000 2.541 109 S HA 0.931 5.807 4.470 0.677 0.000 0.271 109 S C -1.394 173.431 174.600 0.374 0.000 1.133 109 S CA -0.676 57.618 58.200 0.157 0.000 0.876 109 S CB 2.182 65.333 63.200 -0.083 0.000 1.105 109 S HN 0.967 nan 8.310 nan 0.000 0.470 110 F N -1.087 119.085 119.950 0.371 0.000 2.858 110 F HA 0.825 5.758 4.527 0.677 0.000 0.319 110 F C -1.492 174.581 175.800 0.456 0.000 1.166 110 F CA -1.139 57.065 58.000 0.339 0.000 0.899 110 F CB 0.949 40.045 39.000 0.159 0.000 1.332 110 F HN 0.881 nan 8.300 nan 0.000 0.461 111 K N -0.221 120.485 120.400 0.510 0.000 2.482 111 K HA 0.769 5.495 4.320 0.677 0.000 0.257 111 K C -2.060 174.724 176.600 0.307 0.000 0.969 111 K CA -0.752 55.713 56.287 0.296 0.000 0.842 111 K CB 2.954 35.491 32.500 0.061 0.000 1.359 111 K HN 0.762 nan 8.250 nan 0.000 0.441 112 D N -0.380 120.167 120.400 0.246 0.000 2.808 112 D HA 0.142 5.188 4.640 0.677 0.000 0.249 112 D C 0.264 176.612 176.300 0.081 0.000 1.151 112 D CA -0.637 53.456 54.000 0.156 0.000 1.089 112 D CB 0.001 40.896 40.800 0.159 0.000 1.295 112 D HN 0.643 nan 8.370 nan 0.000 0.631 113 N N -0.960 117.780 118.700 0.067 0.000 2.166 113 N HA -0.103 5.043 4.740 0.677 0.000 0.186 113 N C 1.222 176.736 175.510 0.006 0.000 1.019 113 N CA 1.311 54.385 53.050 0.040 0.000 0.856 113 N CB 0.021 38.534 38.487 0.043 0.000 0.993 113 N HN 0.195 nan 8.380 nan 0.000 0.426 114 S N -0.579 115.118 115.700 -0.005 0.000 2.499 114 S HA 0.179 5.055 4.470 0.677 0.000 0.225 114 S C 0.161 174.664 174.600 -0.162 0.000 1.050 114 S CA -0.082 58.086 58.200 -0.054 0.000 0.928 114 S CB 0.367 63.553 63.200 -0.024 0.000 0.803 114 S HN 0.246 nan 8.310 nan 0.000 0.506 115 N N 0.639 119.214 118.700 -0.208 0.000 2.380 115 N HA 0.538 5.683 4.740 0.677 0.000 0.290 115 N C -1.341 173.770 175.510 -0.665 0.000 1.236 115 N CA -0.438 52.315 53.050 -0.495 0.000 0.780 115 N CB 1.410 39.470 38.487 -0.712 0.000 1.438 115 N HN 0.067 nan 8.380 nan 0.000 0.491 116 L N 1.133 121.819 121.223 -0.894 0.000 2.325 116 L HA 0.520 5.266 4.340 0.677 0.000 0.278 116 L C -1.055 175.234 176.870 -0.968 0.000 1.023 116 L CA -0.768 53.483 54.840 -0.981 0.000 0.811 116 L CB 0.741 42.023 42.059 -1.296 0.000 1.249 116 L HN 0.407 nan 8.230 nan 0.000 0.431 117 Y N 2.278 122.289 120.300 -0.481 0.000 2.425 117 Y HA 0.623 5.578 4.550 0.675 0.000 0.344 117 Y C -0.205 175.489 175.900 -0.343 0.000 0.969 117 Y CA -0.674 57.075 58.100 -0.584 0.000 1.052 117 Y CB 2.141 39.780 38.460 -1.368 0.000 1.215 117 Y HN 0.408 nan 8.280 nan 0.000 0.451 118 M N 3.955 123.499 119.600 -0.092 0.000 2.106 118 M HA 0.429 5.315 4.480 0.677 0.000 0.288 118 M C -1.534 174.734 176.300 -0.053 0.000 0.941 118 M CA -0.673 54.614 55.300 -0.022 0.000 0.934 118 M CB 1.719 34.351 32.600 0.054 0.000 1.551 118 M HN 0.311 nan 8.290 nan 0.000 0.437 119 V N 4.962 124.848 119.914 -0.047 0.000 2.432 119 V HA 0.522 5.048 4.120 0.677 0.000 0.275 119 V C -0.037 176.039 176.094 -0.029 0.000 1.043 119 V CA -0.120 62.149 62.300 -0.052 0.000 0.925 119 V CB 1.240 33.043 31.823 -0.033 0.000 0.985 119 V HN 0.883 nan 8.190 nan 0.000 0.466 120 M N 2.346 121.978 119.600 0.053 0.000 2.727 120 M HA 0.479 5.365 4.480 0.677 0.000 0.300 120 M C -0.126 176.352 176.300 0.297 0.000 1.246 120 M CA -0.625 54.740 55.300 0.109 0.000 0.835 120 M CB 1.807 34.480 32.600 0.123 0.000 1.755 120 M HN 0.548 nan 8.290 nan 0.000 0.473 121 E N 0.988 121.361 120.200 0.289 0.000 2.417 121 E HA -0.051 4.705 4.350 0.677 0.000 0.261 121 E C -1.575 175.243 176.600 0.363 0.000 1.000 121 E CA 0.046 56.664 56.400 0.363 0.000 0.919 121 E CB 0.555 30.390 29.700 0.225 0.000 0.955 121 E HN 0.448 nan 8.360 nan 0.000 0.455 122 Y N 3.557 124.002 120.300 0.241 0.000 2.402 122 Y HA 0.323 5.288 4.550 0.691 0.000 0.333 122 Y C -0.561 175.459 175.900 0.201 0.000 1.076 122 Y CA -0.980 57.238 58.100 0.197 0.000 1.299 122 Y CB 0.733 39.290 38.460 0.162 0.000 1.197 122 Y HN 0.464 nan 8.280 nan 0.000 0.517 123 A N 9.824 132.534 122.820 -0.183 0.000 2.341 123 A HA 0.407 5.133 4.320 0.677 0.000 0.326 123 A C -2.015 175.314 177.584 -0.425 0.000 1.402 123 A CA -1.534 50.385 52.037 -0.197 0.000 0.957 123 A CB 0.152 19.186 19.000 0.056 0.000 1.151 123 A HN 0.693 nan 8.150 nan 0.000 0.533 124 P HA -0.041 nan 4.420 nan 0.000 0.233 124 P C 1.323 178.634 177.300 0.017 0.000 1.167 124 P CA 1.241 64.157 63.100 -0.307 0.000 0.770 124 P CB 0.190 31.823 31.700 -0.111 0.000 0.837 125 G N -0.381 108.393 108.800 -0.044 0.000 2.598 125 G HA2 0.269 4.635 3.960 0.677 0.000 0.215 125 G HA3 0.269 4.635 3.960 0.677 0.000 0.215 125 G C 0.856 175.765 174.900 0.015 0.000 1.131 125 G CA 0.490 45.574 45.100 -0.027 0.000 0.785 125 G HN 0.615 nan 8.290 nan 0.000 0.539 126 G N -0.416 108.191 108.800 -0.322 0.000 2.728 126 G HA2 -0.170 4.196 3.960 0.677 0.000 0.294 126 G HA3 -0.170 4.196 3.960 0.677 0.000 0.294 126 G C -0.475 174.288 174.900 -0.229 0.000 1.342 126 G CA -0.441 44.160 45.100 -0.832 0.000 0.866 126 G HN 0.431 nan 8.290 nan 0.000 0.534 127 E N -0.221 119.874 120.200 -0.175 0.000 2.338 127 E HA 0.327 5.083 4.350 0.677 0.000 0.272 127 E C 1.699 178.417 176.600 0.198 0.000 1.029 127 E CA -0.126 56.322 56.400 0.081 0.000 0.872 127 E CB 1.105 30.899 29.700 0.156 0.000 1.015 127 E HN 0.545 nan 8.360 nan 0.000 0.417 128 M N 3.871 123.594 119.600 0.205 0.000 2.106 128 M HA -0.219 4.667 4.480 0.677 0.000 0.259 128 M C 1.776 178.224 176.300 0.247 0.000 1.068 128 M CA 1.647 57.094 55.300 0.245 0.000 1.100 128 M CB -0.134 32.526 32.600 0.100 0.000 1.351 128 M HN 0.734 nan 8.290 nan 0.000 0.404 129 F N 0.816 120.807 119.950 0.068 0.000 2.085 129 F HA -0.325 4.604 4.527 0.670 0.000 0.299 129 F C 2.178 177.970 175.800 -0.014 0.000 1.096 129 F CA 2.450 60.466 58.000 0.027 0.000 1.227 129 F CB -0.712 38.306 39.000 0.031 0.000 0.983 129 F HN 0.189 nan 8.300 nan 0.000 0.482 130 S N -0.426 115.266 115.700 -0.014 0.000 2.359 130 S HA -0.233 4.643 4.470 0.677 0.000 0.224 130 S C 1.847 176.246 174.600 -0.334 0.000 1.035 130 S CA 1.480 59.535 58.200 -0.241 0.000 1.018 130 S CB -0.721 62.307 63.200 -0.286 0.000 0.876 130 S HN 0.577 nan 8.310 nan 0.000 0.448 131 H N 0.184 119.227 119.070 -0.044 0.000 2.403 131 H HA 0.103 5.065 4.556 0.676 0.000 0.298 131 H C 2.240 177.554 175.328 -0.022 0.000 1.059 131 H CA 0.991 57.017 56.048 -0.037 0.000 1.363 131 H CB -0.574 29.188 29.762 -0.001 0.000 1.410 131 H HN 0.228 nan 8.280 nan 0.000 0.528 132 L N 1.421 122.663 121.223 0.032 0.000 2.046 132 L HA -0.131 4.615 4.340 0.677 0.000 0.208 132 L C 2.394 179.044 176.870 -0.368 0.000 1.077 132 L CA 1.445 56.041 54.840 -0.406 0.000 0.747 132 L CB -0.277 41.462 42.059 -0.534 0.000 0.896 132 L HN -0.032 nan 8.230 nan 0.000 0.432 133 R N -0.506 119.752 120.500 -0.403 0.000 2.073 133 R HA -0.099 4.647 4.340 0.677 0.000 0.229 133 R C 2.389 178.542 176.300 -0.246 0.000 1.120 133 R CA 1.436 57.302 56.100 -0.390 0.000 0.967 133 R CB -0.688 29.248 30.300 -0.606 0.000 0.862 133 R HN 0.435 nan 8.270 nan 0.000 0.436 134 R N 0.760 121.133 120.500 -0.211 0.000 2.061 134 R HA -0.021 4.725 4.340 0.677 0.000 0.230 134 R C 2.335 178.576 176.300 -0.099 0.000 1.140 134 R CA 1.389 57.406 56.100 -0.137 0.000 0.940 134 R CB -0.281 29.946 30.300 -0.122 0.000 0.839 134 R HN 0.108 nan 8.270 nan 0.000 0.429 135 I N -0.469 120.056 120.570 -0.075 0.000 2.493 135 I HA -0.108 4.467 4.170 0.677 0.000 0.254 135 I C 1.793 177.871 176.117 -0.065 0.000 1.160 135 I CA 1.264 62.539 61.300 -0.040 0.000 1.445 135 I CB -0.096 37.930 38.000 0.043 0.000 1.086 135 I HN 0.715 nan 8.210 nan 0.000 0.433 136 G N 1.398 110.125 108.800 -0.121 0.000 2.850 136 G HA2 -0.247 4.119 3.960 0.677 0.000 0.207 136 G HA3 -0.247 4.119 3.960 0.677 0.000 0.207 136 G C 0.455 175.248 174.900 -0.179 0.000 1.302 136 G CA 0.069 45.095 45.100 -0.124 0.000 0.832 136 G HN 0.502 nan 8.290 nan 0.000 0.543 137 R N -0.988 119.409 120.500 -0.172 0.000 2.716 137 R HA 0.732 5.478 4.340 0.677 0.000 0.271 137 R C -0.958 175.293 176.300 -0.081 0.000 1.028 137 R CA -1.029 54.928 56.100 -0.238 0.000 0.883 137 R CB 0.493 30.716 30.300 -0.128 0.000 1.250 137 R HN 0.232 nan 8.270 nan 0.000 0.465 141 P HA -0.177 nan 4.420 nan 0.000 0.216 141 P C 1.122 178.338 177.300 -0.139 0.000 1.150 141 P CA 1.414 64.397 63.100 -0.195 0.000 0.837 141 P CB -0.049 31.543 31.700 -0.181 0.000 0.786 142 H N -0.603 118.351 119.070 -0.195 0.000 2.299 142 H HA -0.064 4.893 4.556 0.668 0.000 0.302 142 H C 1.937 177.128 175.328 -0.227 0.000 1.078 142 H CA 1.244 57.109 56.048 -0.304 0.000 1.323 142 H CB -0.199 29.393 29.762 -0.283 0.000 1.381 142 H HN -0.018 nan 8.280 nan 0.000 0.498 143 A N 1.168 124.104 122.820 0.194 0.000 1.908 143 A HA -0.216 4.510 4.320 0.677 0.000 0.218 143 A C 2.367 180.124 177.584 0.289 0.000 1.181 143 A CA 1.656 53.889 52.037 0.326 0.000 0.627 143 A CB -0.714 18.497 19.000 0.352 0.000 0.818 143 A HN 0.500 nan 8.150 nan 0.000 0.445 144 R N -1.543 119.008 120.500 0.085 0.000 2.091 144 R HA -0.187 4.559 4.340 0.677 0.000 0.238 144 R C 1.982 178.247 176.300 -0.059 0.000 1.136 144 R CA 1.944 57.897 56.100 -0.246 0.000 0.959 144 R CB -0.490 29.243 30.300 -0.946 0.000 0.856 144 R HN 0.528 nan 8.270 nan 0.000 0.437 145 F N 0.501 120.291 119.950 -0.266 0.000 2.095 145 F HA -0.250 4.705 4.527 0.713 0.000 0.298 145 F C 1.457 177.121 175.800 -0.226 0.000 1.104 145 F CA 1.505 59.299 58.000 -0.344 0.000 1.232 145 F CB -0.413 38.264 39.000 -0.537 0.000 0.987 145 F HN 0.009 nan 8.300 nan 0.000 0.475 146 Y N 0.489 120.712 120.300 -0.130 0.000 2.220 146 Y HA 0.029 4.976 4.550 0.662 0.000 0.291 146 Y C 2.659 178.493 175.900 -0.110 0.000 1.129 146 Y CA 0.590 58.565 58.100 -0.209 0.000 1.161 146 Y CB -1.627 36.865 38.460 0.053 0.000 0.997 146 Y HN 0.174 nan 8.280 nan 0.000 0.522 147 A N 0.162 123.138 122.820 0.260 0.000 1.933 147 A HA -0.123 4.603 4.320 0.677 0.000 0.218 147 A C 2.500 180.282 177.584 0.330 0.000 1.175 147 A CA 1.888 54.145 52.037 0.367 0.000 0.628 147 A CB -1.142 18.236 19.000 0.630 0.000 0.814 147 A HN 0.380 nan 8.150 nan 0.000 0.444 148 A N -0.657 122.299 122.820 0.227 0.000 1.902 148 A HA -0.207 4.519 4.320 0.677 0.000 0.217 148 A C 2.102 179.772 177.584 0.142 0.000 1.181 148 A CA 1.647 53.759 52.037 0.126 0.000 0.623 148 A CB -0.553 18.258 19.000 -0.314 0.000 0.818 148 A HN 0.654 nan 8.150 nan 0.000 0.443 149 Q N -0.665 119.020 119.800 -0.190 0.000 2.167 149 Q HA -0.101 4.645 4.340 0.677 0.000 0.202 149 Q C 1.901 177.852 176.000 -0.082 0.000 0.970 149 Q CA 1.149 56.706 55.803 -0.410 0.000 0.855 149 Q CB -0.219 27.893 28.738 -1.043 0.000 0.911 149 Q HN 0.591 nan 8.270 nan 0.000 0.438 150 I N -0.057 120.453 120.570 -0.100 0.000 2.252 150 I HA -0.185 4.391 4.170 0.677 0.000 0.245 150 I C 2.266 178.240 176.117 -0.238 0.000 1.102 150 I CA 0.957 62.101 61.300 -0.261 0.000 1.385 150 I CB -1.079 36.745 38.000 -0.294 0.000 1.064 150 I HN 0.053 nan 8.210 nan 0.000 0.414 151 V N 1.219 121.190 119.914 0.094 0.000 2.287 151 V HA -0.270 4.256 4.120 0.677 0.000 0.248 151 V C 2.637 178.887 176.094 0.260 0.000 1.053 151 V CA 1.634 64.112 62.300 0.296 0.000 1.027 151 V CB -0.561 31.415 31.823 0.256 0.000 0.646 151 V HN 0.318 nan 8.190 nan 0.000 0.447 152 L N -0.546 120.854 121.223 0.295 0.000 2.056 152 L HA -0.161 4.585 4.340 0.677 0.000 0.207 152 L C 2.623 179.657 176.870 0.273 0.000 1.078 152 L CA 1.927 56.992 54.840 0.376 0.000 0.749 152 L CB -0.992 41.476 42.059 0.682 0.000 0.901 152 L HN 0.347 nan 8.230 nan 0.000 0.433 153 T N -0.320 114.399 114.554 0.275 0.000 2.746 153 T HA -0.137 4.618 4.350 0.677 0.000 0.267 153 T C 1.674 176.364 174.700 -0.016 0.000 1.039 153 T CA 1.212 63.340 62.100 0.047 0.000 1.142 153 T CB -0.224 68.739 68.868 0.158 0.000 0.866 153 T HN 0.066 nan 8.240 nan 0.000 0.444 154 F N 1.502 121.299 119.950 -0.254 0.000 2.186 154 F HA 0.079 5.027 4.527 0.701 0.000 0.299 154 F C 2.444 177.907 175.800 -0.561 0.000 1.090 154 F CA 0.184 57.777 58.000 -0.678 0.000 1.307 154 F CB -0.987 37.335 39.000 -1.131 0.000 1.019 154 F HN 0.287 nan 8.300 nan 0.000 0.489 155 E N -0.577 119.673 120.200 0.083 0.000 2.058 155 E HA -0.301 4.455 4.350 0.677 0.000 0.194 155 E C 2.287 178.892 176.600 0.009 0.000 0.997 155 E CA 1.479 57.954 56.400 0.126 0.000 0.801 155 E CB -0.474 29.308 29.700 0.138 0.000 0.746 155 E HN 0.424 nan 8.360 nan 0.000 0.450 156 Y N 0.660 120.817 120.300 -0.239 0.000 2.089 156 Y HA -0.250 4.721 4.550 0.702 0.000 0.282 156 Y C 1.990 177.729 175.900 -0.269 0.000 1.139 156 Y CA 1.502 59.393 58.100 -0.348 0.000 1.123 156 Y CB -0.499 37.390 38.460 -0.952 0.000 0.980 156 Y HN 0.076 nan 8.280 nan 0.000 0.493 157 L N 0.611 121.685 121.223 -0.247 0.000 2.013 157 L HA -0.295 4.451 4.340 0.677 0.000 0.212 157 L C 2.495 179.242 176.870 -0.205 0.000 1.073 157 L CA 2.262 56.955 54.840 -0.246 0.000 0.753 157 L CB -1.634 40.418 42.059 -0.011 0.000 0.890 157 L HN 0.453 nan 8.230 nan 0.000 0.432 158 H N -1.578 117.381 119.070 -0.185 0.000 2.421 158 H HA -0.104 4.865 4.556 0.687 0.000 0.298 158 H C 2.320 177.539 175.328 -0.181 0.000 1.087 158 H CA 0.986 56.940 56.048 -0.157 0.000 1.330 158 H CB 0.142 29.880 29.762 -0.040 0.000 1.388 158 H HN 0.459 nan 8.280 nan 0.000 0.526 159 S N 0.871 116.520 115.700 -0.086 0.000 2.399 159 S HA -0.104 4.772 4.470 0.677 0.000 0.231 159 S C 1.702 176.141 174.600 -0.268 0.000 1.022 159 S CA 0.755 58.866 58.200 -0.149 0.000 0.983 159 S CB -0.231 62.880 63.200 -0.149 0.000 0.803 159 S HN 0.134 nan 8.310 nan 0.000 0.480 160 L N 2.137 123.090 121.223 -0.450 0.000 2.627 160 L HA 0.234 4.979 4.340 0.677 0.000 0.233 160 L C 0.222 176.797 176.870 -0.492 0.000 1.144 160 L CA 0.501 54.958 54.840 -0.638 0.000 0.892 160 L CB -1.206 40.142 42.059 -1.184 0.000 1.039 160 L HN 0.267 nan 8.230 nan 0.000 0.442 161 D N -1.000 119.220 120.400 -0.301 0.000 3.041 161 D HA -0.216 4.830 4.640 0.677 0.000 0.220 161 D C 0.062 176.230 176.300 -0.220 0.000 1.157 161 D CA 0.566 54.430 54.000 -0.227 0.000 0.876 161 D CB -1.356 39.319 40.800 -0.208 0.000 1.107 161 D HN 0.265 nan 8.370 nan 0.000 0.422 162 L N 0.926 122.020 121.223 -0.215 0.000 2.289 162 L HA 0.566 5.312 4.340 0.677 0.000 0.285 162 L C 0.651 177.508 176.870 -0.022 0.000 1.049 162 L CA -0.622 54.148 54.840 -0.118 0.000 0.804 162 L CB 1.913 43.901 42.059 -0.118 0.000 1.195 162 L HN 0.012 nan 8.230 nan 0.000 0.428 163 I N 1.466 122.021 120.570 -0.025 0.000 2.412 163 I HA 0.129 4.705 4.170 0.677 0.000 0.296 163 I C 0.007 176.136 176.117 0.020 0.000 0.987 163 I CA -0.333 60.938 61.300 -0.048 0.000 1.180 163 I CB 1.875 39.815 38.000 -0.099 0.000 1.340 163 I HN 0.624 nan 8.210 nan 0.000 0.455 164 Y N 7.184 127.374 120.300 -0.184 0.000 2.230 164 Y HA 0.154 5.132 4.550 0.712 0.000 0.294 164 Y C 1.438 177.270 175.900 -0.114 0.000 1.120 164 Y CA 1.075 59.056 58.100 -0.199 0.000 1.129 164 Y CB 0.159 38.470 38.460 -0.248 0.000 1.040 164 Y HN 0.664 nan 8.280 nan 0.000 0.519 165 R N -0.183 120.154 120.500 -0.270 0.000 3.963 165 R HA -0.224 4.522 4.340 0.677 0.000 0.394 165 R C -0.704 175.445 176.300 -0.252 0.000 1.131 165 R CA 1.105 57.071 56.100 -0.223 0.000 1.059 165 R CB -2.107 28.114 30.300 -0.131 0.000 1.614 165 R HN 0.407 nan 8.270 nan 0.000 0.546 166 D N 0.170 120.247 120.400 -0.539 0.000 3.216 166 D HA 0.147 5.193 4.640 0.677 0.000 0.348 166 D C -1.029 175.223 176.300 -0.080 0.000 1.407 166 D CA -0.423 53.414 54.000 -0.272 0.000 0.744 166 D CB 0.374 41.055 40.800 -0.198 0.000 1.264 166 D HN 0.051 nan 8.370 nan 0.000 0.543 167 L N 2.224 123.557 121.223 0.184 0.000 2.410 167 L HA 0.375 5.121 4.340 0.677 0.000 0.273 167 L C -0.149 176.585 176.870 -0.226 0.000 1.144 167 L CA 0.790 55.803 54.840 0.289 0.000 0.863 167 L CB -0.070 42.269 42.059 0.467 0.000 1.140 167 L HN 0.230 nan 8.230 nan 0.000 0.463 168 K N 2.832 123.099 120.400 -0.221 0.000 2.660 168 K HA 0.385 5.111 4.320 0.677 0.000 0.285 168 K C -2.846 173.705 176.600 -0.081 0.000 0.997 168 K CA -1.395 54.610 56.287 -0.470 0.000 0.861 168 K CB 0.605 32.792 32.500 -0.522 0.000 1.469 168 K HN 0.041 nan 8.250 nan 0.000 0.395 169 P HA -0.175 nan 4.420 nan 0.000 0.217 169 P C 0.373 177.776 177.300 0.173 0.000 1.148 169 P CA 1.409 64.602 63.100 0.154 0.000 0.828 169 P CB 0.156 32.011 31.700 0.258 0.000 0.783 170 E N -0.975 119.291 120.200 0.109 0.000 2.204 170 E HA -0.123 4.633 4.350 0.677 0.000 0.195 170 E C 1.007 177.642 176.600 0.059 0.000 0.990 170 E CA 0.905 57.318 56.400 0.022 0.000 0.821 170 E CB -0.623 28.988 29.700 -0.147 0.000 0.750 170 E HN 0.247 nan 8.360 nan 0.000 0.477 171 N N -0.217 118.523 118.700 0.068 0.000 2.251 171 N HA 0.081 5.227 4.740 0.677 0.000 0.217 171 N C -1.027 174.561 175.510 0.129 0.000 1.124 171 N CA 0.054 53.172 53.050 0.113 0.000 0.843 171 N CB 0.619 39.190 38.487 0.140 0.000 1.024 171 N HN 0.001 nan 8.380 nan 0.000 0.501 172 L N 1.721 123.005 121.223 0.103 0.000 2.324 172 L HA 0.433 5.179 4.340 0.677 0.000 0.274 172 L C -0.385 176.531 176.870 0.076 0.000 1.012 172 L CA -0.332 54.550 54.840 0.069 0.000 0.859 172 L CB 0.838 42.904 42.059 0.011 0.000 1.224 172 L HN -0.083 nan 8.230 nan 0.000 0.429 173 M N 4.068 123.731 119.600 0.107 0.000 2.249 173 M HA 0.432 5.318 4.480 0.677 0.000 0.351 173 M C -0.076 176.270 176.300 0.076 0.000 1.180 173 M CA -0.607 54.763 55.300 0.117 0.000 1.127 173 M CB 1.416 34.122 32.600 0.177 0.000 1.546 173 M HN 0.134 nan 8.290 nan 0.000 0.461 174 I N 2.835 123.440 120.570 0.058 0.000 2.331 174 I HA 0.203 4.779 4.170 0.677 0.000 0.292 174 I C 0.229 176.364 176.117 0.030 0.000 0.998 174 I CA -0.769 60.552 61.300 0.035 0.000 1.267 174 I CB 0.768 38.770 38.000 0.004 0.000 1.386 174 I HN 0.614 nan 8.210 nan 0.000 0.476 175 D N 4.476 124.917 120.400 0.068 0.000 2.466 175 D HA 0.130 5.176 4.640 0.677 0.000 0.262 175 D C 0.690 177.023 176.300 0.055 0.000 1.177 175 D CA -0.456 53.582 54.000 0.063 0.000 1.035 175 D CB 0.680 41.546 40.800 0.109 0.000 1.105 175 D HN 0.421 nan 8.370 nan 0.000 0.551 176 Q N -1.144 118.718 119.800 0.103 0.000 2.152 176 Q HA -0.210 4.536 4.340 0.677 0.000 0.206 176 Q C 1.788 177.958 176.000 0.284 0.000 0.985 176 Q CA 1.796 57.757 55.803 0.264 0.000 0.863 176 Q CB -0.080 28.820 28.738 0.270 0.000 0.904 176 Q HN 0.525 nan 8.270 nan 0.000 0.422 177 Q N -1.690 118.217 119.800 0.180 0.000 2.444 177 Q HA 0.073 4.819 4.340 0.677 0.000 0.206 177 Q C 0.813 176.939 176.000 0.211 0.000 0.948 177 Q CA 0.483 56.402 55.803 0.194 0.000 0.946 177 Q CB 0.659 29.491 28.738 0.157 0.000 1.027 177 Q HN 0.555 nan 8.270 nan 0.000 0.513 178 G N 0.155 109.012 108.800 0.094 0.000 2.176 178 G HA2 -0.291 4.075 3.960 0.677 0.000 0.253 178 G HA3 -0.291 4.075 3.960 0.677 0.000 0.253 178 G C -0.249 174.810 174.900 0.265 0.000 0.979 178 G CA -0.097 44.991 45.100 -0.020 0.000 0.641 178 G HN 0.270 nan 8.290 nan 0.000 0.530 179 Y N 0.125 120.551 120.300 0.210 0.000 2.326 179 Y HA 0.628 5.531 4.550 0.588 0.000 0.324 179 Y C 1.245 177.224 175.900 0.132 0.000 1.291 179 Y CA -1.104 57.132 58.100 0.227 0.000 1.348 179 Y CB 0.539 39.118 38.460 0.198 0.000 1.294 179 Y HN 0.023 nan 8.280 nan 0.000 0.525 180 I N 2.670 123.334 120.570 0.158 0.000 2.472 180 I HA 0.157 4.732 4.170 0.677 0.000 0.290 180 I C -0.269 175.971 176.117 0.204 0.000 1.016 180 I CA -0.783 60.561 61.300 0.073 0.000 1.348 180 I CB 0.933 38.887 38.000 -0.077 0.000 1.417 180 I HN 0.381 nan 8.210 nan 0.000 0.521 181 K N 5.561 126.064 120.400 0.171 0.000 2.483 181 K HA 0.388 5.114 4.320 0.677 0.000 0.256 181 K C -0.909 175.803 176.600 0.187 0.000 0.961 181 K CA -0.694 55.718 56.287 0.209 0.000 0.873 181 K CB 2.191 34.804 32.500 0.188 0.000 1.107 181 K HN 0.236 nan 8.250 nan 0.000 0.432 182 V N 2.628 122.665 119.914 0.204 0.000 2.555 182 V HA 0.174 4.699 4.120 0.677 0.000 0.286 182 V C 0.801 177.096 176.094 0.336 0.000 1.044 182 V CA 0.202 62.603 62.300 0.170 0.000 1.026 182 V CB 1.215 33.045 31.823 0.012 0.000 0.981 182 V HN 0.741 nan 8.190 nan 0.000 0.480 183 T N 2.601 117.354 114.554 0.331 0.000 2.864 183 T HA 0.462 5.218 4.350 0.677 0.000 0.289 183 T C -0.925 174.032 174.700 0.428 0.000 1.082 183 T CA -0.240 62.107 62.100 0.412 0.000 1.009 183 T CB 1.282 70.316 68.868 0.276 0.000 1.234 183 T HN 0.909 nan 8.240 nan 0.000 0.526 184 D N 0.676 121.326 120.400 0.417 0.000 4.465 184 D HA -0.151 4.894 4.640 0.677 0.000 0.244 184 D C -0.766 175.720 176.300 0.311 0.000 1.062 184 D CA 0.427 54.594 54.000 0.278 0.000 1.227 184 D CB -1.007 39.853 40.800 0.101 0.000 0.829 184 D HN 0.408 nan 8.370 nan 0.000 0.402 185 F N 1.250 121.287 119.950 0.146 0.000 2.750 185 F HA 0.373 5.287 4.527 0.644 0.000 0.297 185 F C 2.141 177.956 175.800 0.024 0.000 1.138 185 F CA 0.161 58.260 58.000 0.164 0.000 1.346 185 F CB 0.593 39.738 39.000 0.240 0.000 0.965 185 F HN 0.390 nan 8.300 nan 0.000 0.514 186 G N -0.002 108.792 108.800 -0.010 0.000 2.469 186 G HA2 -0.283 4.083 3.960 0.677 0.000 0.220 186 G HA3 -0.283 4.083 3.960 0.677 0.000 0.220 186 G C 1.183 175.913 174.900 -0.283 0.000 1.136 186 G CA 0.911 45.911 45.100 -0.167 0.000 0.759 186 G HN 0.285 nan 8.290 nan 0.000 0.562 187 F N 1.336 121.199 119.950 -0.145 0.000 2.664 187 F HA 0.604 5.536 4.527 0.676 0.000 0.303 187 F C 1.447 177.106 175.800 -0.235 0.000 1.092 187 F CA -1.162 56.641 58.000 -0.329 0.000 1.305 187 F CB -0.265 38.548 39.000 -0.313 0.000 1.054 187 F HN 0.160 nan 8.300 nan 0.000 0.565 188 A N 1.281 124.129 122.820 0.047 0.000 2.425 188 A HA 0.486 5.211 4.320 0.677 0.000 0.249 188 A C 0.271 177.965 177.584 0.183 0.000 1.084 188 A CA -0.123 51.999 52.037 0.143 0.000 0.781 188 A CB 0.361 19.596 19.000 0.393 0.000 1.019 188 A HN 0.277 nan 8.150 nan 0.000 0.490 189 K N 1.382 121.872 120.400 0.150 0.000 2.550 189 K HA 0.322 5.048 4.320 0.677 0.000 0.252 189 K C -0.953 175.695 176.600 0.079 0.000 0.943 189 K CA -0.564 55.812 56.287 0.149 0.000 0.806 189 K CB 1.517 34.081 32.500 0.107 0.000 1.289 189 K HN 0.772 nan 8.250 nan 0.000 0.435 190 R N 3.565 124.116 120.500 0.085 0.000 2.220 190 R HA 0.306 5.052 4.340 0.677 0.000 0.340 190 R C -1.235 175.046 176.300 -0.031 0.000 1.076 190 R CA -0.278 55.774 56.100 -0.079 0.000 0.920 190 R CB 0.443 30.522 30.300 -0.367 0.000 1.062 190 R HN 0.270 nan 8.270 nan 0.000 0.469 191 V N 4.411 124.279 119.914 -0.077 0.000 2.638 191 V HA 0.340 4.866 4.120 0.677 0.000 0.306 191 V C -0.520 175.509 176.094 -0.108 0.000 1.052 191 V CA -1.046 61.207 62.300 -0.078 0.000 0.885 191 V CB 1.978 33.728 31.823 -0.120 0.000 0.999 191 V HN 0.662 nan 8.190 nan 0.000 0.424 192 K N 3.259 123.611 120.400 -0.081 0.000 2.263 192 K HA 0.703 5.429 4.320 0.677 0.000 0.272 192 K C 0.572 177.116 176.600 -0.093 0.000 1.033 192 K CA 0.443 56.679 56.287 -0.084 0.000 0.884 192 K CB 1.436 33.903 32.500 -0.054 0.000 1.107 192 K HN 1.213 nan 8.250 nan 0.000 0.460 193 G N 2.321 111.046 108.800 -0.126 0.000 2.548 193 G HA2 -0.222 4.144 3.960 0.677 0.000 0.208 193 G HA3 -0.222 4.144 3.960 0.677 0.000 0.208 193 G C -0.881 173.854 174.900 -0.276 0.000 1.308 193 G CA -0.948 44.060 45.100 -0.153 0.000 0.924 193 G HN 0.575 nan 8.290 nan 0.000 0.540 194 R N -0.303 119.966 120.500 -0.385 0.000 2.641 194 R HA 0.586 5.332 4.340 0.677 0.000 0.269 194 R C 0.285 175.948 176.300 -1.061 0.000 1.074 194 R CA 0.675 56.327 56.100 -0.747 0.000 1.133 194 R CB 1.033 30.787 30.300 -0.910 0.000 1.029 194 R HN 0.665 nan 8.270 nan 0.000 0.488 195 T N 0.640 114.423 114.554 -1.284 0.000 2.865 195 T HA 0.539 5.295 4.350 0.677 0.000 0.294 195 T C -1.279 172.578 174.700 -1.405 0.000 1.119 195 T CA -0.658 60.752 62.100 -1.152 0.000 1.007 195 T CB 0.816 69.322 68.868 -0.604 0.000 1.225 195 T HN 0.450 nan 8.240 nan 0.000 0.515 199 C N 1.451 120.592 119.300 -0.264 0.000 3.239 199 C HA 1.053 5.919 4.460 0.677 0.000 0.317 199 C C 0.333 174.979 174.990 -0.573 0.000 1.310 199 C CA 0.241 58.901 59.018 -0.597 0.000 1.371 199 C CB 1.045 28.146 27.740 -1.065 0.000 1.714 199 C HN 1.572 nan 8.230 nan 0.000 0.473 200 G N 0.879 109.307 108.800 -0.620 0.000 2.293 200 G HA2 0.439 4.805 3.960 0.677 0.000 0.282 200 G HA3 0.439 4.805 3.960 0.677 0.000 0.282 200 G C -0.959 173.954 174.900 0.022 0.000 1.299 200 G CA -0.054 44.925 45.100 -0.201 0.000 1.018 200 G HN 1.304 nan 8.290 nan 0.000 0.478 201 T N 2.458 117.086 114.554 0.124 0.000 2.797 201 T HA 0.592 5.348 4.350 0.677 0.000 0.279 201 T C -1.468 173.396 174.700 0.274 0.000 0.991 201 T CA -0.739 61.481 62.100 0.199 0.000 0.979 201 T CB 2.318 71.306 68.868 0.200 0.000 0.943 201 T HN 0.260 nan 8.240 nan 0.000 0.444 202 P HA -0.150 nan 4.420 nan 0.000 0.216 202 P C 1.160 178.660 177.300 0.332 0.000 1.157 202 P CA 1.191 64.513 63.100 0.370 0.000 0.880 202 P CB 0.261 32.085 31.700 0.206 0.000 0.791 203 E N -2.467 117.918 120.200 0.309 0.000 2.265 203 E HA -0.160 4.596 4.350 0.677 0.000 0.196 203 E C 1.143 177.845 176.600 0.170 0.000 0.996 203 E CA 1.033 57.584 56.400 0.252 0.000 0.832 203 E CB -0.595 29.243 29.700 0.230 0.000 0.756 203 E HN 0.458 nan 8.360 nan 0.000 0.491 204 Y N -0.521 119.947 120.300 0.280 0.000 2.467 204 Y HA 0.244 5.203 4.550 0.682 0.000 0.250 204 Y C 0.163 176.238 175.900 0.291 0.000 1.155 204 Y CA -0.326 57.964 58.100 0.317 0.000 1.249 204 Y CB 0.403 39.012 38.460 0.248 0.000 1.146 204 Y HN -0.118 nan 8.280 nan 0.000 0.524 205 L N 1.082 122.458 121.223 0.255 0.000 2.410 205 L HA 0.284 5.030 4.340 0.677 0.000 0.273 205 L C 0.764 177.475 176.870 -0.265 0.000 1.144 205 L CA -0.608 54.222 54.840 -0.017 0.000 0.863 205 L CB 0.417 42.417 42.059 -0.099 0.000 1.140 205 L HN 0.108 nan 8.230 nan 0.000 0.463 206 A N 5.885 128.365 122.820 -0.567 0.000 2.425 206 A HA 0.310 5.035 4.320 0.677 0.000 0.242 206 A C -1.511 175.535 177.584 -0.897 0.000 1.077 206 A CA -1.100 50.206 52.037 -1.218 0.000 0.781 206 A CB 0.015 18.535 19.000 -0.801 0.000 1.020 206 A HN 0.610 nan 8.150 nan 0.000 0.494 207 P HA -0.165 nan 4.420 nan 0.000 0.216 207 P C 0.873 177.931 177.300 -0.404 0.000 1.150 207 P CA 1.632 64.378 63.100 -0.591 0.000 0.837 207 P CB 0.092 31.480 31.700 -0.520 0.000 0.786 208 E N -0.365 119.609 120.200 -0.377 0.000 2.086 208 E HA -0.202 4.554 4.350 0.677 0.000 0.200 208 E C 2.013 178.468 176.600 -0.240 0.000 1.012 208 E CA 1.289 57.547 56.400 -0.237 0.000 0.812 208 E CB -1.035 28.556 29.700 -0.181 0.000 0.743 208 E HN 0.281 nan 8.360 nan 0.000 0.453 209 I N 0.245 120.564 120.570 -0.418 0.000 2.202 209 I HA -0.233 4.343 4.170 0.677 0.000 0.242 209 I C 2.261 178.194 176.117 -0.308 0.000 1.091 209 I CA 0.971 62.011 61.300 -0.433 0.000 1.368 209 I CB -0.275 37.353 38.000 -0.620 0.000 1.058 209 I HN 0.085 nan 8.210 nan 0.000 0.410 210 I N 0.637 120.988 120.570 -0.365 0.000 2.226 210 I HA -0.278 4.298 4.170 0.677 0.000 0.245 210 I C 1.977 177.948 176.117 -0.242 0.000 1.100 210 I CA 1.490 62.563 61.300 -0.378 0.000 1.374 210 I CB -0.173 37.587 38.000 -0.401 0.000 1.057 210 I HN 0.196 nan 8.210 nan 0.000 0.413 211 L N -0.137 120.973 121.223 -0.188 0.000 2.612 211 L HA 0.100 4.846 4.340 0.677 0.000 0.230 211 L C 0.883 177.719 176.870 -0.056 0.000 1.140 211 L CA -0.028 54.744 54.840 -0.113 0.000 0.896 211 L CB -0.278 41.719 42.059 -0.104 0.000 1.065 211 L HN 0.159 nan 8.230 nan 0.000 0.447 212 S N -0.224 115.452 115.700 -0.041 0.000 3.641 212 S HA -0.211 4.665 4.470 0.677 0.000 0.346 212 S C 1.342 176.010 174.600 0.113 0.000 1.074 212 S CA 0.842 59.069 58.200 0.044 0.000 1.026 212 S CB -0.883 62.331 63.200 0.023 0.000 0.908 212 S HN 0.493 nan 8.310 nan 0.000 0.479 213 K N 0.672 121.130 120.400 0.097 0.000 2.243 213 K HA 0.294 5.020 4.320 0.677 0.000 0.201 213 K C 1.099 177.802 176.600 0.171 0.000 1.051 213 K CA 0.640 56.991 56.287 0.106 0.000 0.970 213 K CB 0.099 32.620 32.500 0.035 0.000 0.755 213 K HN 0.768 nan 8.250 nan 0.000 0.465 214 G N 0.759 109.651 108.800 0.153 0.000 3.019 214 G HA2 -0.199 4.167 3.960 0.677 0.000 0.686 214 G HA3 -0.199 4.167 3.960 0.677 0.000 0.686 214 G C -0.890 173.857 174.900 -0.254 0.000 1.056 214 G CA -0.283 44.609 45.100 -0.346 0.000 0.774 214 G HN 0.270 nan 8.290 nan 0.000 0.583 215 Y N -0.011 120.015 120.300 -0.457 0.000 2.705 215 Y HA 0.848 5.803 4.550 0.675 0.000 0.332 215 Y C -0.197 175.515 175.900 -0.312 0.000 1.221 215 Y CA -0.954 56.966 58.100 -0.301 0.000 1.059 215 Y CB 0.782 39.099 38.460 -0.237 0.000 1.298 215 Y HN 1.095 nan 8.280 nan 0.000 0.459 216 N N -0.885 117.807 118.700 -0.013 0.000 3.379 216 N HA 0.330 5.476 4.740 0.677 0.000 0.350 216 N C -0.308 175.165 175.510 -0.061 0.000 1.553 216 N CA -0.933 52.050 53.050 -0.112 0.000 0.712 216 N CB 0.631 39.037 38.487 -0.136 0.000 1.880 216 N HN 0.660 nan 8.380 nan 0.000 0.648 217 K N -0.552 119.724 120.400 -0.206 0.000 2.442 217 K HA 0.039 4.765 4.320 0.677 0.000 0.198 217 K C 1.534 177.990 176.600 -0.240 0.000 1.044 217 K CA 1.006 57.034 56.287 -0.431 0.000 0.948 217 K CB -0.405 31.529 32.500 -0.943 0.000 0.762 217 K HN 0.553 nan 8.250 nan 0.000 0.472 218 A N 1.866 124.696 122.820 0.017 0.000 2.032 218 A HA -0.160 4.566 4.320 0.677 0.000 0.221 218 A C 2.424 180.134 177.584 0.210 0.000 1.165 218 A CA 1.831 54.009 52.037 0.235 0.000 0.645 218 A CB -0.877 18.237 19.000 0.190 0.000 0.807 218 A HN 0.249 nan 8.150 nan 0.000 0.453 219 V N -2.272 117.674 119.914 0.053 0.000 2.594 219 V HA -0.200 4.326 4.120 0.677 0.000 0.253 219 V C 1.649 177.793 176.094 0.083 0.000 1.069 219 V CA 2.364 64.672 62.300 0.014 0.000 1.082 219 V CB -0.769 30.929 31.823 -0.208 0.000 0.680 219 V HN 0.386 nan 8.190 nan 0.000 0.469 220 D N -0.147 120.201 120.400 -0.086 0.000 2.149 220 D HA -0.097 4.949 4.640 0.677 0.000 0.201 220 D C 1.802 178.125 176.300 0.038 0.000 0.972 220 D CA 1.641 55.482 54.000 -0.265 0.000 0.835 220 D CB -0.261 39.967 40.800 -0.954 0.000 0.966 220 D HN 0.730 nan 8.370 nan 0.000 0.476 221 W N 0.437 121.938 121.300 0.334 0.000 2.418 221 W HA -0.054 5.012 4.660 0.677 0.000 0.292 221 W C 2.377 179.126 176.519 0.383 0.000 1.213 221 W CA -0.283 57.303 57.345 0.401 0.000 1.283 221 W CB -0.428 29.232 29.460 0.333 0.000 1.119 221 W HN 0.047 nan 8.180 nan 0.000 0.542 222 W N 1.612 123.150 121.300 0.397 0.000 2.335 222 W HA -0.277 4.788 4.660 0.675 0.000 0.311 222 W C 2.050 178.748 176.519 0.298 0.000 1.213 222 W CA 2.650 60.165 57.345 0.284 0.000 1.274 222 W CB -0.970 28.594 29.460 0.172 0.000 1.148 222 W HN -0.083 nan 8.180 nan 0.000 0.498 223 A N 0.969 124.152 122.820 0.604 0.000 1.940 223 A HA -0.230 4.496 4.320 0.677 0.000 0.219 223 A C 2.008 179.899 177.584 0.512 0.000 1.176 223 A CA 1.825 54.215 52.037 0.589 0.000 0.631 223 A CB -1.185 18.157 19.000 0.569 0.000 0.814 223 A HN 0.369 nan 8.150 nan 0.000 0.446 224 L N 0.120 121.646 121.223 0.505 0.000 2.079 224 L HA -0.073 4.673 4.340 0.677 0.000 0.210 224 L C 2.381 179.432 176.870 0.302 0.000 1.081 224 L CA 2.259 57.365 54.840 0.443 0.000 0.752 224 L CB -0.929 41.475 42.059 0.576 0.000 0.896 224 L HN 0.306 nan 8.230 nan 0.000 0.433 225 G N -1.274 107.639 108.800 0.187 0.000 2.418 225 G HA2 -0.194 4.172 3.960 0.677 0.000 0.217 225 G HA3 -0.194 4.172 3.960 0.677 0.000 0.217 225 G C 1.493 176.384 174.900 -0.016 0.000 1.158 225 G CA 1.058 46.163 45.100 0.009 0.000 0.771 225 G HN 0.342 nan 8.290 nan 0.000 0.545 226 V N 0.659 120.534 119.914 -0.066 0.000 2.358 226 V HA -0.119 4.407 4.120 0.677 0.000 0.246 226 V C 2.660 178.799 176.094 0.075 0.000 1.047 226 V CA 1.571 63.782 62.300 -0.148 0.000 1.035 226 V CB -0.529 31.032 31.823 -0.436 0.000 0.658 226 V HN 0.337 nan 8.190 nan 0.000 0.452 227 L N -0.052 121.385 121.223 0.357 0.000 2.017 227 L HA -0.141 4.605 4.340 0.677 0.000 0.208 227 L C 2.208 179.239 176.870 0.268 0.000 1.073 227 L CA 1.936 57.039 54.840 0.439 0.000 0.745 227 L CB -0.439 41.873 42.059 0.422 0.000 0.894 227 L HN 0.197 nan 8.230 nan 0.000 0.432 228 I N -1.814 118.879 120.570 0.205 0.000 2.163 228 I HA -0.349 4.227 4.170 0.677 0.000 0.243 228 I C 2.355 178.486 176.117 0.023 0.000 1.085 228 I CA 1.621 62.978 61.300 0.095 0.000 1.347 228 I CB -0.491 37.488 38.000 -0.034 0.000 1.044 228 I HN 0.341 nan 8.210 nan 0.000 0.408 229 Y N 1.616 121.890 120.300 -0.044 0.000 2.070 229 Y HA -0.345 4.609 4.550 0.674 0.000 0.280 229 Y C 2.632 178.556 175.900 0.040 0.000 1.148 229 Y CA 2.261 60.389 58.100 0.047 0.000 1.125 229 Y CB -0.408 38.068 38.460 0.025 0.000 0.975 229 Y HN 0.182 nan 8.280 nan 0.000 0.492 230 E N -0.443 119.949 120.200 0.320 0.000 2.077 230 E HA -0.246 4.510 4.350 0.677 0.000 0.193 230 E C 2.228 178.831 176.600 0.006 0.000 0.989 230 E CA 1.586 58.090 56.400 0.175 0.000 0.800 230 E CB -0.232 29.584 29.700 0.194 0.000 0.746 230 E HN 0.553 nan 8.360 nan 0.000 0.452 231 M N 0.005 119.623 119.600 0.029 0.000 2.108 231 M HA -0.177 4.709 4.480 0.677 0.000 0.261 231 M C 2.383 178.625 176.300 -0.097 0.000 1.066 231 M CA 1.700 56.957 55.300 -0.071 0.000 1.107 231 M CB -0.130 32.594 32.600 0.207 0.000 1.356 231 M HN 0.220 nan 8.290 nan 0.000 0.406 232 A N -0.463 122.324 122.820 -0.054 0.000 1.935 232 A HA 0.204 4.930 4.320 0.677 0.000 0.214 232 A C 2.221 179.878 177.584 0.122 0.000 1.178 232 A CA 1.351 53.341 52.037 -0.078 0.000 0.640 232 A CB -0.530 18.166 19.000 -0.506 0.000 0.825 232 A HN 0.466 nan 8.150 nan 0.000 0.447 233 A N -2.077 120.771 122.820 0.047 0.000 1.984 233 A HA 0.409 5.135 4.320 0.677 0.000 0.214 233 A C 1.979 179.320 177.584 -0.405 0.000 1.173 233 A CA 1.413 53.307 52.037 -0.238 0.000 0.673 233 A CB -0.609 17.855 19.000 -0.894 0.000 0.830 233 A HN 1.778 nan 8.150 nan 0.000 0.453 234 G N -2.421 106.206 108.800 -0.287 0.000 2.175 234 G HA2 -0.263 4.103 3.960 0.677 0.000 0.244 234 G HA3 -0.263 4.103 3.960 0.677 0.000 0.244 234 G C 0.085 174.938 174.900 -0.078 0.000 0.982 234 G CA 0.712 45.694 45.100 -0.197 0.000 0.641 234 G HN 1.516 nan 8.290 nan 0.000 0.527 235 Y N -1.689 118.621 120.300 0.017 0.000 2.588 235 Y HA 0.824 5.781 4.550 0.679 0.000 0.343 235 Y C -2.862 173.132 175.900 0.156 0.000 1.065 235 Y CA -2.988 55.097 58.100 -0.025 0.000 1.038 235 Y CB 0.819 39.178 38.460 -0.167 0.000 1.297 235 Y HN 0.074 nan 8.280 nan 0.000 0.467 236 P HA 0.232 nan 4.420 nan 0.000 0.278 236 P C -2.300 174.956 177.300 -0.074 0.000 1.258 236 P CA -1.979 61.185 63.100 0.107 0.000 0.811 236 P CB 1.453 33.190 31.700 0.062 0.000 1.063 237 P HA -0.006 nan 4.420 nan 0.000 0.223 237 P C -0.353 176.257 177.300 -1.150 0.000 1.151 237 P CA 1.313 63.474 63.100 -1.566 0.000 0.787 237 P CB 0.012 30.426 31.700 -2.143 0.000 0.788 238 F N 1.163 121.018 119.950 -0.157 0.000 2.577 238 F HA 0.439 5.371 4.527 0.675 0.000 0.344 238 F C -0.042 175.786 175.800 0.046 0.000 1.145 238 F CA -1.387 56.555 58.000 -0.095 0.000 0.996 238 F CB 0.840 39.808 39.000 -0.052 0.000 1.248 238 F HN -0.213 nan 8.300 nan 0.000 0.447 239 F N 0.844 120.831 119.950 0.060 0.000 2.613 239 F HA 1.027 5.960 4.527 0.677 0.000 0.314 239 F C -0.806 174.997 175.800 0.004 0.000 1.075 239 F CA -1.457 56.564 58.000 0.036 0.000 0.945 239 F CB 1.562 40.582 39.000 0.032 0.000 1.310 239 F HN 0.632 nan 8.300 nan 0.000 0.467 240 A N 1.380 124.304 122.820 0.174 0.000 2.511 240 A HA 0.439 5.165 4.320 0.677 0.000 0.293 240 A C -0.509 177.140 177.584 0.108 0.000 1.098 240 A CA -0.496 51.574 52.037 0.056 0.000 0.643 240 A CB 0.549 19.515 19.000 -0.057 0.000 1.302 240 A HN 0.729 nan 8.150 nan 0.000 0.446 241 D N 0.239 120.671 120.400 0.054 0.000 2.194 241 D HA -0.002 5.044 4.640 0.677 0.000 0.204 241 D C 0.502 176.811 176.300 0.014 0.000 0.964 241 D CA 1.571 55.598 54.000 0.046 0.000 0.846 241 D CB 0.289 41.107 40.800 0.031 0.000 0.962 241 D HN 0.609 nan 8.370 nan 0.000 0.490 242 Q N -0.258 119.529 119.800 -0.022 0.000 2.365 242 Q HA 0.331 5.076 4.340 0.677 0.000 0.269 242 Q C -2.604 173.310 176.000 -0.143 0.000 1.061 242 Q CA -1.820 53.950 55.803 -0.056 0.000 0.816 242 Q CB 2.601 31.312 28.738 -0.046 0.000 1.325 242 Q HN -0.290 nan 8.270 nan 0.000 0.446 243 P HA -0.197 nan 4.420 nan 0.000 0.216 243 P C 1.244 178.032 177.300 -0.853 0.000 1.154 243 P CA 1.414 64.198 63.100 -0.526 0.000 0.865 243 P CB 0.123 31.608 31.700 -0.359 0.000 0.789 244 I N -0.915 119.415 120.570 -0.399 0.000 2.151 244 I HA -0.347 4.229 4.170 0.677 0.000 0.243 244 I C 2.506 178.522 176.117 -0.168 0.000 1.080 244 I CA 1.728 62.919 61.300 -0.181 0.000 1.339 244 I CB -0.617 37.365 38.000 -0.030 0.000 1.039 244 I HN 0.048 nan 8.210 nan 0.000 0.409 245 Q N 0.318 120.025 119.800 -0.155 0.000 2.135 245 Q HA -0.207 4.539 4.340 0.677 0.000 0.204 245 Q C 2.301 178.225 176.000 -0.127 0.000 0.981 245 Q CA 1.588 57.325 55.803 -0.111 0.000 0.856 245 Q CB -0.125 28.559 28.738 -0.091 0.000 0.902 245 Q HN 0.570 nan 8.270 nan 0.000 0.425 246 I N -0.361 120.086 120.570 -0.206 0.000 2.179 246 I HA -0.283 4.293 4.170 0.677 0.000 0.242 246 I C 1.775 177.837 176.117 -0.091 0.000 1.088 246 I CA 1.098 62.311 61.300 -0.145 0.000 1.357 246 I CB -0.347 37.548 38.000 -0.176 0.000 1.051 246 I HN 0.193 nan 8.210 nan 0.000 0.409 247 Y N 1.199 121.463 120.300 -0.061 0.000 2.224 247 Y HA -0.192 4.763 4.550 0.675 0.000 0.289 247 Y C 2.508 178.326 175.900 -0.136 0.000 1.146 247 Y CA 0.674 58.706 58.100 -0.114 0.000 1.182 247 Y CB -1.136 37.271 38.460 -0.088 0.000 0.983 247 Y HN 0.232 nan 8.280 nan 0.000 0.524 248 E N 0.418 120.641 120.200 0.039 0.000 2.058 248 E HA -0.223 4.533 4.350 0.677 0.000 0.194 248 E C 2.073 178.642 176.600 -0.051 0.000 0.997 248 E CA 1.623 58.015 56.400 -0.013 0.000 0.801 248 E CB -0.153 29.535 29.700 -0.020 0.000 0.746 248 E HN 0.467 nan 8.360 nan 0.000 0.450 249 K N 0.333 120.699 120.400 -0.057 0.000 2.057 249 K HA -0.120 4.605 4.320 0.677 0.000 0.207 249 K C 2.182 178.642 176.600 -0.234 0.000 1.049 249 K CA 1.078 57.344 56.287 -0.033 0.000 0.931 249 K CB -0.147 32.412 32.500 0.097 0.000 0.714 249 K HN 0.132 nan 8.250 nan 0.000 0.440 250 I N 1.135 121.401 120.570 -0.506 0.000 2.226 250 I HA -0.244 4.332 4.170 0.677 0.000 0.245 250 I C 2.303 178.181 176.117 -0.398 0.000 1.100 250 I CA 1.113 61.897 61.300 -0.861 0.000 1.374 250 I CB -0.322 37.330 38.000 -0.580 0.000 1.057 250 I HN 0.032 nan 8.210 nan 0.000 0.413 251 V N -1.858 117.916 119.914 -0.235 0.000 2.871 251 V HA -0.098 4.428 4.120 0.677 0.000 0.256 251 V C 2.497 178.541 176.094 -0.083 0.000 1.082 251 V CA 1.291 63.498 62.300 -0.155 0.000 1.105 251 V CB -0.730 31.020 31.823 -0.121 0.000 0.713 251 V HN 0.508 nan 8.190 nan 0.000 0.473 252 S N 1.525 117.187 115.700 -0.064 0.000 2.374 252 S HA 0.040 4.915 4.470 0.677 0.000 0.227 252 S C 1.902 176.510 174.600 0.013 0.000 1.037 252 S CA 1.676 59.866 58.200 -0.017 0.000 1.024 252 S CB -1.079 62.120 63.200 -0.001 0.000 0.861 252 S HN 2.137 nan 8.310 nan 0.000 0.456 253 G N 0.342 109.169 108.800 0.046 0.000 2.164 253 G HA2 -0.142 4.224 3.960 0.677 0.000 0.212 253 G HA3 -0.142 4.224 3.960 0.677 0.000 0.212 253 G C -0.325 174.632 174.900 0.096 0.000 1.031 253 G CA 0.007 45.159 45.100 0.088 0.000 0.730 253 G HN 0.707 nan 8.290 nan 0.000 0.501 254 K N -0.591 119.882 120.400 0.121 0.000 2.535 254 K HA 0.678 5.404 4.320 0.677 0.000 0.250 254 K C -0.744 175.888 176.600 0.053 0.000 0.948 254 K CA -0.756 55.568 56.287 0.061 0.000 0.796 254 K CB 3.203 35.717 32.500 0.022 0.000 1.216 254 K HN 0.157 nan 8.250 nan 0.000 0.432 255 V N 3.022 122.860 119.914 -0.126 0.000 2.623 255 V HA 0.466 4.992 4.120 0.677 0.000 0.304 255 V C -0.634 175.102 176.094 -0.598 0.000 1.054 255 V CA -0.928 61.131 62.300 -0.402 0.000 0.882 255 V CB 1.923 33.432 31.823 -0.523 0.000 1.002 255 V HN 0.641 nan 8.190 nan 0.000 0.424 256 R N 3.199 123.383 120.500 -0.528 0.000 2.407 256 R HA 0.632 5.378 4.340 0.677 0.000 0.303 256 R C -1.493 174.500 176.300 -0.513 0.000 0.981 256 R CA -0.415 55.410 56.100 -0.458 0.000 0.905 256 R CB 1.749 31.918 30.300 -0.219 0.000 1.099 256 R HN 0.508 nan 8.270 nan 0.000 0.459 257 F N 2.546 122.412 119.950 -0.139 0.000 2.443 257 F HA 0.379 5.311 4.527 0.675 0.000 0.335 257 F C -1.589 173.849 175.800 -0.603 0.000 1.104 257 F CA -2.889 54.831 58.000 -0.466 0.000 1.013 257 F CB 0.575 39.383 39.000 -0.320 0.000 1.136 257 F HN 0.266 nan 8.300 nan 0.000 0.470 258 P HA 0.012 nan 4.420 nan 0.000 0.266 258 P C 0.693 177.706 177.300 -0.479 0.000 1.193 258 P CA 0.145 62.840 63.100 -0.675 0.000 0.770 258 P CB 0.591 31.626 31.700 -1.107 0.000 0.836 259 S N 1.572 117.147 115.700 -0.207 0.000 2.419 259 S HA -0.260 4.615 4.470 0.677 0.000 0.235 259 S C 1.507 176.103 174.600 -0.008 0.000 1.019 259 S CA 1.653 59.814 58.200 -0.065 0.000 0.982 259 S CB -1.405 61.798 63.200 0.007 0.000 0.789 259 S HN 0.724 nan 8.310 nan 0.000 0.490 260 H N -0.888 118.217 119.070 0.057 0.000 2.555 260 H HA 0.356 5.317 4.556 0.675 0.000 0.269 260 H C -0.047 175.407 175.328 0.210 0.000 0.988 260 H CA -0.357 55.757 56.048 0.109 0.000 1.178 260 H CB -0.648 29.172 29.762 0.096 0.000 1.373 260 H HN 0.282 nan 8.280 nan 0.000 0.588 261 F N 3.075 122.837 119.950 -0.313 0.000 2.543 261 F HA 0.107 5.041 4.527 0.679 0.000 0.375 261 F C 1.062 176.772 175.800 -0.150 0.000 1.075 261 F CA -0.748 57.102 58.000 -0.249 0.000 1.225 261 F CB 0.270 39.046 39.000 -0.373 0.000 1.099 261 F HN 0.313 nan 8.300 nan 0.000 0.561 262 S N 1.271 116.972 115.700 0.003 0.000 2.589 262 S HA 0.045 4.921 4.470 0.677 0.000 0.265 262 S C 1.509 176.079 174.600 -0.051 0.000 1.342 262 S CA -0.122 58.081 58.200 0.005 0.000 1.005 262 S CB 1.059 64.290 63.200 0.051 0.000 0.909 262 S HN 0.701 nan 8.310 nan 0.000 0.555 263 S N 0.893 116.582 115.700 -0.018 0.000 2.359 263 S HA -0.194 4.682 4.470 0.677 0.000 0.224 263 S C 1.329 175.898 174.600 -0.051 0.000 1.035 263 S CA 1.886 60.066 58.200 -0.034 0.000 1.018 263 S CB -1.073 62.126 63.200 -0.002 0.000 0.876 263 S HN 0.780 nan 8.310 nan 0.000 0.448 264 D N 0.872 121.283 120.400 0.018 0.000 2.117 264 D HA -0.061 4.985 4.640 0.677 0.000 0.197 264 D C 1.930 178.189 176.300 -0.068 0.000 0.987 264 D CA 0.947 55.015 54.000 0.113 0.000 0.829 264 D CB -0.585 40.374 40.800 0.266 0.000 0.961 264 D HN 0.373 nan 8.370 nan 0.000 0.460 265 L N 1.469 122.487 121.223 -0.341 0.000 1.994 265 L HA -0.148 4.598 4.340 0.677 0.000 0.208 265 L C 1.945 178.358 176.870 -0.762 0.000 1.071 265 L CA 1.810 56.102 54.840 -0.913 0.000 0.745 265 L CB -0.501 40.956 42.059 -1.004 0.000 0.892 265 L HN -0.154 nan 8.230 nan 0.000 0.431 266 K N -0.546 119.460 120.400 -0.656 0.000 2.089 266 K HA -0.271 4.455 4.320 0.677 0.000 0.210 266 K C 1.902 178.117 176.600 -0.641 0.000 1.048 266 K CA 2.006 57.709 56.287 -0.973 0.000 0.926 266 K CB -0.376 31.728 32.500 -0.660 0.000 0.714 266 K HN 0.467 nan 8.250 nan 0.000 0.448 267 D N 0.564 120.761 120.400 -0.339 0.000 2.123 267 D HA -0.104 4.942 4.640 0.677 0.000 0.200 267 D C 1.775 177.908 176.300 -0.278 0.000 0.976 267 D CA 0.538 54.435 54.000 -0.172 0.000 0.831 267 D CB 0.076 40.894 40.800 0.029 0.000 0.974 267 D HN 0.055 nan 8.370 nan 0.000 0.469 268 L N -0.113 120.828 121.223 -0.471 0.000 2.017 268 L HA -0.163 4.583 4.340 0.677 0.000 0.208 268 L C 1.925 178.523 176.870 -0.452 0.000 1.073 268 L CA 1.000 55.410 54.840 -0.715 0.000 0.745 268 L CB -0.235 41.335 42.059 -0.815 0.000 0.894 268 L HN 0.184 nan 8.230 nan 0.000 0.432 269 L N -0.099 120.879 121.223 -0.409 0.000 2.083 269 L HA -0.178 4.568 4.340 0.677 0.000 0.209 269 L C 2.784 179.621 176.870 -0.056 0.000 1.083 269 L CA 1.557 56.284 54.840 -0.189 0.000 0.752 269 L CB -0.974 41.041 42.059 -0.075 0.000 0.899 269 L HN 0.224 nan 8.230 nan 0.000 0.433 270 R N -0.559 119.904 120.500 -0.061 0.000 2.096 270 R HA -0.131 4.615 4.340 0.677 0.000 0.235 270 R C 1.797 178.046 176.300 -0.085 0.000 1.127 270 R CA 1.582 57.696 56.100 0.022 0.000 0.968 270 R CB -0.540 29.777 30.300 0.028 0.000 0.861 270 R HN 0.499 nan 8.270 nan 0.000 0.440 271 N N -0.149 118.388 118.700 -0.272 0.000 2.416 271 N HA -0.048 5.098 4.740 0.677 0.000 0.177 271 N C 1.214 176.617 175.510 -0.178 0.000 1.036 271 N CA 0.240 53.037 53.050 -0.422 0.000 0.901 271 N CB 0.184 37.874 38.487 -1.327 0.000 0.976 271 N HN -0.018 nan 8.380 nan 0.000 0.444 272 L N 0.317 121.471 121.223 -0.115 0.000 2.084 272 L HA 0.144 4.890 4.340 0.677 0.000 0.202 272 L C 0.640 177.506 176.870 -0.007 0.000 1.074 272 L CA 1.169 56.035 54.840 0.043 0.000 0.757 272 L CB -0.522 41.562 42.059 0.041 0.000 0.918 272 L HN 0.159 nan 8.230 nan 0.000 0.444 273 L N 0.892 121.994 121.223 -0.201 0.000 2.533 273 L HA 0.149 4.894 4.340 0.677 0.000 0.239 273 L C -0.101 176.769 176.870 0.000 0.000 1.376 273 L CA -0.190 54.315 54.840 -0.558 0.000 1.240 273 L CB -0.479 41.244 42.059 -0.560 0.000 1.487 273 L HN 0.203 nan 8.230 nan 0.000 0.419 274 Q N -0.041 119.946 119.800 0.312 0.000 2.348 274 Q HA 0.224 4.970 4.340 0.677 0.000 0.265 274 Q C 0.413 176.685 176.000 0.453 0.000 0.998 274 Q CA -0.309 55.694 55.803 0.334 0.000 0.831 274 Q CB 1.921 30.782 28.738 0.205 0.000 1.251 274 Q HN 0.183 nan 8.270 nan 0.000 0.456 275 V N 2.416 122.547 119.914 0.362 0.000 2.490 275 V HA -0.127 4.399 4.120 0.677 0.000 0.250 275 V C 0.714 176.868 176.094 0.099 0.000 1.061 275 V CA 1.710 64.106 62.300 0.161 0.000 1.064 275 V CB -0.386 31.482 31.823 0.075 0.000 0.670 275 V HN 0.803 nan 8.190 nan 0.000 0.461 276 D N 0.800 121.272 120.400 0.120 0.000 2.346 276 D HA 0.040 5.085 4.640 0.677 0.000 0.260 276 D C 0.984 177.350 176.300 0.110 0.000 1.252 276 D CA -0.079 53.976 54.000 0.092 0.000 0.895 276 D CB 1.182 42.035 40.800 0.089 0.000 1.097 276 D HN -0.059 nan 8.370 nan 0.000 0.489 277 L N 3.609 124.881 121.223 0.083 0.000 2.131 277 L HA -0.159 4.587 4.340 0.677 0.000 0.210 277 L C 2.552 179.478 176.870 0.092 0.000 1.092 277 L CA 1.522 56.416 54.840 0.091 0.000 0.759 277 L CB -1.793 40.300 42.059 0.056 0.000 0.903 277 L HN 0.569 nan 8.230 nan 0.000 0.435 278 T N -3.735 110.865 114.554 0.077 0.000 2.962 278 T HA -0.154 4.602 4.350 0.677 0.000 0.270 278 T C 1.738 176.495 174.700 0.095 0.000 1.088 278 T CA 0.984 63.126 62.100 0.071 0.000 1.127 278 T CB -0.030 68.871 68.868 0.056 0.000 0.883 278 T HN 0.294 nan 8.240 nan 0.000 0.493 279 K N -0.115 120.359 120.400 0.124 0.000 2.367 279 K HA 0.256 4.982 4.320 0.677 0.000 0.195 279 K C 1.030 177.772 176.600 0.235 0.000 1.060 279 K CA -0.419 55.967 56.287 0.164 0.000 1.022 279 K CB 0.462 33.043 32.500 0.136 0.000 0.894 279 K HN 0.189 nan 8.250 nan 0.000 0.540 280 R N 1.550 122.182 120.500 0.221 0.000 2.484 280 R HA 0.003 4.749 4.340 0.677 0.000 0.293 280 R C -0.738 175.761 176.300 0.332 0.000 1.023 280 R CA -0.190 56.075 56.100 0.275 0.000 1.037 280 R CB 0.153 30.623 30.300 0.284 0.000 0.951 280 R HN -0.199 nan 8.270 nan 0.000 0.418 281 F N 3.052 123.031 119.950 0.047 0.000 2.563 281 F HA 0.154 5.085 4.527 0.674 0.000 0.363 281 F C 1.756 177.435 175.800 -0.201 0.000 1.123 281 F CA 1.290 59.258 58.000 -0.053 0.000 1.307 281 F CB 1.038 40.013 39.000 -0.041 0.000 1.115 281 F HN 0.870 nan 8.300 nan 0.000 0.592 282 G N 2.760 111.348 108.800 -0.354 0.000 2.268 282 G HA2 -0.364 4.002 3.960 0.677 0.000 0.240 282 G HA3 -0.364 4.002 3.960 0.677 0.000 0.240 282 G C 0.969 175.717 174.900 -0.254 0.000 1.010 282 G CA 0.407 45.026 45.100 -0.801 0.000 0.618 282 G HN 0.638 nan 8.290 nan 0.000 0.516 283 N N 0.291 118.967 118.700 -0.041 0.000 2.214 283 N HA 0.386 5.532 4.740 0.677 0.000 0.214 283 N C 0.837 176.355 175.510 0.013 0.000 1.132 283 N CA -0.042 53.040 53.050 0.054 0.000 0.856 283 N CB 0.005 38.571 38.487 0.131 0.000 1.020 283 N HN 0.544 nan 8.380 nan 0.000 0.509 284 L N 0.251 121.446 121.223 -0.046 0.000 2.440 284 L HA 0.337 5.083 4.340 0.677 0.000 0.262 284 L C 1.853 178.684 176.870 -0.065 0.000 1.072 284 L CA -0.830 53.981 54.840 -0.049 0.000 0.798 284 L CB 0.484 42.492 42.059 -0.084 0.000 1.307 284 L HN -0.008 nan 8.230 nan 0.000 0.475 285 K N 0.501 120.869 120.400 -0.054 0.000 2.152 285 K HA -0.220 4.506 4.320 0.677 0.000 0.206 285 K C 1.066 177.624 176.600 -0.071 0.000 1.048 285 K CA 1.950 58.208 56.287 -0.049 0.000 0.933 285 K CB -0.392 32.087 32.500 -0.035 0.000 0.721 285 K HN 0.562 nan 8.250 nan 0.000 0.447 286 N N 0.793 119.430 118.700 -0.106 0.000 2.467 286 N HA 0.026 5.172 4.740 0.677 0.000 0.184 286 N C 0.797 176.210 175.510 -0.163 0.000 1.106 286 N CA 0.982 53.955 53.050 -0.129 0.000 0.892 286 N CB 0.299 38.694 38.487 -0.152 0.000 0.969 286 N HN 0.524 nan 8.380 nan 0.000 0.454 287 G N 0.184 108.883 108.800 -0.168 0.000 2.583 287 G HA2 -0.353 4.013 3.960 0.677 0.000 0.292 287 G HA3 -0.353 4.013 3.960 0.677 0.000 0.292 287 G C 0.865 175.583 174.900 -0.304 0.000 1.203 287 G CA 0.270 45.266 45.100 -0.173 0.000 0.987 287 G HN 0.392 nan 8.290 nan 0.000 0.554 288 V N 2.012 121.759 119.914 -0.279 0.000 3.141 288 V HA -0.009 4.517 4.120 0.677 0.000 0.265 288 V C 2.359 178.221 176.094 -0.387 0.000 1.126 288 V CA 2.390 64.435 62.300 -0.425 0.000 1.141 288 V CB -0.638 31.044 31.823 -0.234 0.000 0.743 288 V HN 0.598 nan 8.190 nan 0.000 0.492 289 N N 0.591 119.109 118.700 -0.302 0.000 2.331 289 N HA -0.111 5.035 4.740 0.677 0.000 0.180 289 N C 1.358 176.720 175.510 -0.246 0.000 1.019 289 N CA 1.386 54.278 53.050 -0.264 0.000 0.881 289 N CB -0.282 38.089 38.487 -0.192 0.000 0.972 289 N HN 0.510 nan 8.380 nan 0.000 0.435 290 D N 0.923 121.105 120.400 -0.363 0.000 2.182 290 D HA -0.082 4.964 4.640 0.677 0.000 0.201 290 D C 1.981 178.125 176.300 -0.260 0.000 0.986 290 D CA 0.632 54.300 54.000 -0.552 0.000 0.847 290 D CB 0.011 40.102 40.800 -1.181 0.000 0.942 290 D HN 0.348 nan 8.370 nan 0.000 0.467 291 I N 0.451 120.917 120.570 -0.175 0.000 2.296 291 I HA -0.144 4.432 4.170 0.677 0.000 0.242 291 I C 2.328 178.523 176.117 0.129 0.000 1.087 291 I CA 0.640 61.996 61.300 0.093 0.000 1.393 291 I CB -0.016 37.912 38.000 -0.121 0.000 1.093 291 I HN -0.171 nan 8.210 nan 0.000 0.421 292 K N 0.842 121.127 120.400 -0.193 0.000 2.063 292 K HA -0.150 4.576 4.320 0.677 0.000 0.208 292 K C 1.294 178.028 176.600 0.224 0.000 1.048 292 K CA 1.403 57.535 56.287 -0.259 0.000 0.928 292 K CB -0.243 31.774 32.500 -0.805 0.000 0.713 292 K HN 0.283 nan 8.250 nan 0.000 0.442 293 N N 0.393 119.174 118.700 0.135 0.000 2.383 293 N HA -0.074 5.072 4.740 0.677 0.000 0.192 293 N C 0.164 175.838 175.510 0.272 0.000 1.141 293 N CA 0.247 53.410 53.050 0.187 0.000 0.851 293 N CB -0.110 38.416 38.487 0.064 0.000 0.976 293 N HN 0.260 nan 8.380 nan 0.000 0.465 294 H N 1.531 120.804 119.070 0.337 0.000 2.771 294 H HA 0.066 5.028 4.556 0.677 0.000 0.364 294 H C 0.755 176.293 175.328 0.350 0.000 1.133 294 H CA 0.632 56.911 56.048 0.384 0.000 1.423 294 H CB 1.256 31.329 29.762 0.517 0.000 1.425 294 H HN -0.089 nan 8.280 nan 0.000 0.606 295 K N 2.828 123.131 120.400 -0.161 0.000 2.063 295 K HA -0.200 4.526 4.320 0.677 0.000 0.208 295 K C 1.965 178.690 176.600 0.209 0.000 1.048 295 K CA 1.668 57.958 56.287 0.005 0.000 0.928 295 K CB -0.166 32.256 32.500 -0.129 0.000 0.713 295 K HN 0.592 nan 8.250 nan 0.000 0.442 296 W N 0.401 121.845 121.300 0.240 0.000 2.331 296 W HA -0.168 4.894 4.660 0.670 0.000 0.291 296 W C 0.855 177.289 176.519 -0.142 0.000 1.214 296 W CA 1.380 58.729 57.345 0.007 0.000 1.228 296 W CB -0.083 29.305 29.460 -0.119 0.000 1.135 296 W HN -0.032 nan 8.180 nan 0.000 0.537 297 F N -0.161 119.934 119.950 0.242 0.000 2.660 297 F HA 0.275 5.206 4.527 0.673 0.000 0.302 297 F C 2.095 177.892 175.800 -0.007 0.000 1.103 297 F CA 0.437 58.462 58.000 0.042 0.000 1.340 297 F CB -1.000 38.211 39.000 0.351 0.000 1.048 297 F HN -0.077 nan 8.300 nan 0.000 0.551 298 A N 0.134 123.034 122.820 0.133 0.000 1.940 298 A HA -0.250 4.476 4.320 0.677 0.000 0.219 298 A C 2.358 179.941 177.584 -0.001 0.000 1.176 298 A CA 2.447 54.532 52.037 0.081 0.000 0.631 298 A CB -1.247 17.776 19.000 0.038 0.000 0.814 298 A HN 0.394 nan 8.150 nan 0.000 0.446 299 T N -3.221 111.281 114.554 -0.088 0.000 3.085 299 T HA 0.048 4.804 4.350 0.677 0.000 0.263 299 T C 0.761 175.363 174.700 -0.163 0.000 1.127 299 T CA 1.014 63.038 62.100 -0.126 0.000 1.103 299 T CB -0.724 68.038 68.868 -0.177 0.000 0.921 299 T HN 0.247 nan 8.240 nan 0.000 0.510 300 T N 3.563 117.989 114.554 -0.214 0.000 2.799 300 T HA 0.205 4.961 4.350 0.677 0.000 0.296 300 T C -0.411 174.040 174.700 -0.416 0.000 0.947 300 T CA -0.327 61.531 62.100 -0.403 0.000 1.141 300 T CB 0.760 69.212 68.868 -0.693 0.000 0.891 300 T HN 0.214 nan 8.240 nan 0.000 0.533 301 D N 2.338 122.566 120.400 -0.287 0.000 2.456 301 D HA 0.175 5.221 4.640 0.677 0.000 0.219 301 D C 0.274 176.508 176.300 -0.110 0.000 1.126 301 D CA -0.775 53.147 54.000 -0.131 0.000 0.890 301 D CB 0.327 41.102 40.800 -0.041 0.000 1.025 301 D HN 0.593 nan 8.370 nan 0.000 0.511 302 W N 2.834 124.162 121.300 0.046 0.000 2.363 302 W HA -0.094 4.961 4.660 0.658 0.000 0.296 302 W C 1.951 178.524 176.519 0.089 0.000 1.212 302 W CA -0.045 57.332 57.345 0.053 0.000 1.260 302 W CB -0.219 29.250 29.460 0.015 0.000 1.131 302 W HN 0.427 nan 8.180 nan 0.000 0.530 303 I N 0.477 121.211 120.570 0.273 0.000 2.315 303 I HA -0.231 4.345 4.170 0.677 0.000 0.248 303 I C 2.562 178.794 176.117 0.193 0.000 1.117 303 I CA 1.688 63.103 61.300 0.192 0.000 1.404 303 I CB -1.255 36.812 38.000 0.111 0.000 1.071 303 I HN -0.033 nan 8.210 nan 0.000 0.419 304 A N 0.371 123.274 122.820 0.138 0.000 1.902 304 A HA -0.164 4.562 4.320 0.677 0.000 0.217 304 A C 2.374 180.058 177.584 0.167 0.000 1.181 304 A CA 1.618 53.722 52.037 0.111 0.000 0.623 304 A CB -0.873 18.166 19.000 0.065 0.000 0.818 304 A HN 0.385 nan 8.150 nan 0.000 0.443 305 I N -2.120 118.565 120.570 0.192 0.000 2.202 305 I HA -0.239 4.337 4.170 0.677 0.000 0.242 305 I C 2.444 178.833 176.117 0.453 0.000 1.091 305 I CA 1.676 63.142 61.300 0.276 0.000 1.368 305 I CB -0.386 37.670 38.000 0.093 0.000 1.058 305 I HN 0.550 nan 8.210 nan 0.000 0.410 306 Y N 1.778 122.253 120.300 0.291 0.000 2.165 306 Y HA -0.321 4.639 4.550 0.682 0.000 0.286 306 Y C 2.446 178.312 175.900 -0.056 0.000 1.155 306 Y CA 1.787 59.975 58.100 0.146 0.000 1.164 306 Y CB -0.335 38.114 38.460 -0.019 0.000 0.978 306 Y HN 0.204 nan 8.280 nan 0.000 0.513 307 Q N 0.095 119.863 119.800 -0.053 0.000 2.472 307 Q HA -0.022 4.724 4.340 0.677 0.000 0.208 307 Q C 0.143 176.017 176.000 -0.210 0.000 0.958 307 Q CA 0.792 56.480 55.803 -0.192 0.000 0.932 307 Q CB 0.079 28.806 28.738 -0.018 0.000 1.007 307 Q HN 0.480 nan 8.270 nan 0.000 0.508 308 R N 0.018 120.436 120.500 -0.136 0.000 3.770 308 R HA -0.199 4.547 4.340 0.677 0.000 0.305 308 R C 0.768 177.010 176.300 -0.096 0.000 1.184 308 R CA 1.251 57.156 56.100 -0.325 0.000 0.823 308 R CB -1.904 27.967 30.300 -0.715 0.000 1.285 308 R HN 0.328 nan 8.270 nan 0.000 0.499 309 K N -0.415 120.004 120.400 0.032 0.000 2.404 309 K HA 0.132 4.858 4.320 0.677 0.000 0.194 309 K C 0.366 177.022 176.600 0.093 0.000 1.023 309 K CA 0.175 56.485 56.287 0.038 0.000 1.094 309 K CB 0.706 33.215 32.500 0.015 0.000 0.841 309 K HN 0.046 nan 8.250 nan 0.000 0.523 310 V N 2.740 122.777 119.914 0.205 0.000 2.583 310 V HA 0.051 4.577 4.120 0.677 0.000 0.287 310 V C 0.242 176.433 176.094 0.161 0.000 1.051 310 V CA -0.610 61.793 62.300 0.172 0.000 1.010 310 V CB 1.314 33.264 31.823 0.212 0.000 0.988 310 V HN 0.310 nan 8.190 nan 0.000 0.478 311 E N 3.278 123.464 120.200 -0.024 0.000 2.324 311 E HA 0.393 5.149 4.350 0.677 0.000 0.271 311 E C 0.118 176.481 176.600 -0.396 0.000 1.028 311 E CA -0.495 55.830 56.400 -0.124 0.000 0.890 311 E CB 1.003 30.617 29.700 -0.143 0.000 1.004 311 E HN 0.853 nan 8.360 nan 0.000 0.431 312 A N 6.175 128.715 122.820 -0.466 0.000 2.462 312 A HA 0.174 4.900 4.320 0.677 0.000 0.243 312 A C -1.459 175.612 177.584 -0.855 0.000 1.076 312 A CA -1.057 50.367 52.037 -1.021 0.000 0.773 312 A CB 0.185 18.824 19.000 -0.603 0.000 1.010 312 A HN 0.681 nan 8.150 nan 0.000 0.493 313 P HA -0.025 nan 4.420 nan 0.000 0.219 313 P C -0.004 176.943 177.300 -0.589 0.000 1.150 313 P CA 1.094 63.692 63.100 -0.838 0.000 0.814 313 P CB 0.071 31.075 31.700 -1.159 0.000 0.787 314 F N 0.508 120.021 119.950 -0.729 0.000 2.547 314 F HA 0.603 5.537 4.527 0.678 0.000 0.316 314 F C -1.331 174.294 175.800 -0.291 0.000 1.121 314 F CA -2.028 55.718 58.000 -0.423 0.000 0.911 314 F CB 1.180 39.986 39.000 -0.323 0.000 1.179 314 F HN -0.342 nan 8.300 nan 0.000 0.443 315 I N 7.259 127.354 120.570 -0.791 0.000 2.465 315 I HA 0.409 4.985 4.170 0.677 0.000 0.291 315 I C -2.275 173.258 176.117 -0.973 0.000 1.014 315 I CA -2.147 58.676 61.300 -0.795 0.000 1.093 315 I CB 2.213 40.032 38.000 -0.302 0.000 1.267 315 I HN 0.477 nan 8.210 nan 0.000 0.431 316 P HA 0.137 nan 4.420 nan 0.000 0.272 316 P C -1.079 175.745 177.300 -0.795 0.000 1.240 316 P CA -0.567 62.122 63.100 -0.686 0.000 0.791 316 P CB 0.445 31.866 31.700 -0.465 0.000 0.978 317 K N 1.454 121.615 120.400 -0.398 0.000 2.349 317 K HA 0.190 4.916 4.320 0.677 0.000 0.288 317 K C -0.513 175.881 176.600 -0.342 0.000 1.058 317 K CA 0.101 56.182 56.287 -0.343 0.000 0.953 317 K CB -0.085 32.371 32.500 -0.073 0.000 0.997 317 K HN 0.359 nan 8.250 nan 0.000 0.477 318 F N 3.448 123.414 119.950 0.027 0.000 2.451 318 F HA 0.200 5.127 4.527 0.667 0.000 0.356 318 F C 1.268 177.090 175.800 0.036 0.000 1.178 318 F CA -0.456 57.560 58.000 0.026 0.000 1.210 318 F CB 0.365 39.370 39.000 0.008 0.000 1.504 318 F HN 0.356 nan 8.300 nan 0.000 0.598 319 K N 1.401 121.903 120.400 0.170 0.000 2.418 319 K HA 0.361 5.087 4.320 0.677 0.000 0.195 319 K C 1.034 177.706 176.600 0.120 0.000 1.035 319 K CA 0.402 56.766 56.287 0.128 0.000 1.003 319 K CB 0.235 32.795 32.500 0.100 0.000 0.793 319 K HN 0.827 nan 8.250 nan 0.000 0.494 320 G N 1.798 110.684 108.800 0.142 0.000 2.357 320 G HA2 -0.045 4.321 3.960 0.677 0.000 0.289 320 G HA3 -0.045 4.321 3.960 0.677 0.000 0.289 320 G C -3.116 171.834 174.900 0.083 0.000 1.302 320 G CA -1.198 43.963 45.100 0.101 0.000 0.936 320 G HN -0.149 nan 8.290 nan 0.000 0.513 321 P HA 0.439 nan 4.420 nan 0.000 0.276 321 P C 0.899 178.017 177.300 -0.303 0.000 1.235 321 P CA 1.367 64.436 63.100 -0.051 0.000 0.772 321 P CB 0.973 32.695 31.700 0.036 0.000 0.871 322 G N 2.156 110.662 108.800 -0.489 0.000 2.179 322 G HA2 -0.256 4.109 3.960 0.677 0.000 0.257 322 G HA3 -0.256 4.109 3.960 0.677 0.000 0.257 322 G C 0.025 174.861 174.900 -0.108 0.000 1.010 322 G CA 0.298 45.043 45.100 -0.591 0.000 0.736 322 G HN 0.746 nan 8.290 nan 0.000 0.513 323 D N 0.117 120.559 120.400 0.071 0.000 2.390 323 D HA 0.483 5.529 4.640 0.677 0.000 0.249 323 D C 1.571 178.035 176.300 0.273 0.000 1.144 323 D CA 0.817 54.904 54.000 0.146 0.000 0.880 323 D CB 0.682 41.573 40.800 0.153 0.000 1.182 323 D HN 0.328 nan 8.370 nan 0.000 0.451 324 T N -0.687 114.014 114.554 0.244 0.000 3.200 324 T HA 0.085 4.840 4.350 0.677 0.000 0.284 324 T C 1.442 176.362 174.700 0.367 0.000 1.009 324 T CA 0.179 62.498 62.100 0.365 0.000 0.907 324 T CB -0.388 68.597 68.868 0.196 0.000 1.120 324 T HN 0.267 nan 8.240 nan 0.000 0.534 325 S N 1.904 117.758 115.700 0.257 0.000 2.474 325 S HA -0.067 4.809 4.470 0.677 0.000 0.235 325 S C 1.526 176.226 174.600 0.166 0.000 0.997 325 S CA 0.396 58.705 58.200 0.182 0.000 0.949 325 S CB -0.573 62.703 63.200 0.127 0.000 0.766 325 S HN 0.489 nan 8.310 nan 0.000 0.517 326 N N 0.503 119.318 118.700 0.191 0.000 2.398 326 N HA 0.279 5.425 4.740 0.677 0.000 0.188 326 N C -0.913 174.507 175.510 -0.149 0.000 1.122 326 N CA 0.233 53.303 53.050 0.033 0.000 0.866 326 N CB -0.030 38.478 38.487 0.035 0.000 0.970 326 N HN 0.427 nan 8.380 nan 0.000 0.462 327 F N 0.624 120.660 119.950 0.142 0.000 2.492 327 F HA 0.294 5.222 4.527 0.669 0.000 0.327 327 F C 0.897 176.776 175.800 0.132 0.000 1.079 327 F CA -1.083 57.019 58.000 0.170 0.000 0.967 327 F CB 1.233 40.370 39.000 0.230 0.000 1.169 327 F HN -0.241 nan 8.300 nan 0.000 0.472 328 D N 0.973 121.557 120.400 0.307 0.000 2.371 328 D HA 0.086 5.132 4.640 0.677 0.000 0.242 328 D C -0.760 175.590 176.300 0.084 0.000 1.218 328 D CA 0.120 54.176 54.000 0.095 0.000 0.945 328 D CB 0.702 41.452 40.800 -0.083 0.000 1.137 328 D HN 0.379 nan 8.370 nan 0.000 0.464 329 D N 0.376 120.736 120.400 -0.067 0.000 2.225 329 D HA 0.246 5.292 4.640 0.677 0.000 0.248 329 D C -0.451 175.732 176.300 -0.196 0.000 1.096 329 D CA 0.049 54.040 54.000 -0.016 0.000 0.863 329 D CB 0.673 41.474 40.800 0.003 0.000 1.156 329 D HN 0.216 nan 8.370 nan 0.000 0.450 330 Y N -0.001 120.330 120.300 0.052 0.000 2.524 330 Y HA 0.142 5.097 4.550 0.675 0.000 0.344 330 Y C 0.781 176.697 175.900 0.027 0.000 1.012 330 Y CA -1.207 56.915 58.100 0.036 0.000 1.068 330 Y CB 1.251 39.730 38.460 0.031 0.000 1.249 330 Y HN 0.276 nan 8.280 nan 0.000 0.468 331 E N 2.243 122.546 120.200 0.170 0.000 2.366 331 E HA 0.047 4.803 4.350 0.677 0.000 0.266 331 E C -0.836 175.823 176.600 0.098 0.000 1.015 331 E CA -0.512 55.949 56.400 0.102 0.000 0.906 331 E CB 0.588 30.333 29.700 0.074 0.000 0.979 331 E HN 0.397 nan 8.360 nan 0.000 0.443 332 E N 3.253 123.497 120.200 0.074 0.000 2.383 332 E HA 0.173 4.929 4.350 0.677 0.000 0.264 332 E C -0.581 176.044 176.600 0.042 0.000 1.050 332 E CA 0.024 56.458 56.400 0.056 0.000 0.896 332 E CB 1.246 30.975 29.700 0.049 0.000 0.982 332 E HN 0.641 nan 8.360 nan 0.000 0.424 333 E N 0.784 121.003 120.200 0.031 0.000 2.366 333 E HA 0.138 4.894 4.350 0.677 0.000 0.278 333 E C -1.020 175.594 176.600 0.022 0.000 0.923 333 E CA -0.647 55.767 56.400 0.024 0.000 0.761 333 E CB 1.319 31.029 29.700 0.017 0.000 1.231 333 E HN 0.184 nan 8.360 nan 0.000 0.443 334 E N 2.137 122.351 120.200 0.023 0.000 2.442 334 E HA 0.009 4.765 4.350 0.677 0.000 0.262 334 E C 0.044 176.661 176.600 0.028 0.000 1.004 334 E CA 0.376 56.793 56.400 0.027 0.000 0.928 334 E CB 0.447 30.162 29.700 0.026 0.000 0.937 334 E HN 0.356 nan 8.360 nan 0.000 0.446 335 I N 3.223 123.818 120.570 0.042 0.000 2.268 335 I HA 0.122 4.698 4.170 0.677 0.000 0.290 335 I C 0.845 176.998 176.117 0.060 0.000 1.125 335 I CA -0.181 61.154 61.300 0.058 0.000 1.236 335 I CB -0.316 37.743 38.000 0.098 0.000 1.469 335 I HN 0.155 nan 8.210 nan 0.000 0.512 336 R N 4.714 125.239 120.500 0.041 0.000 2.308 336 R HA 0.595 5.341 4.340 0.677 0.000 0.305 336 R C -0.808 175.519 176.300 0.044 0.000 1.053 336 R CA -0.232 55.891 56.100 0.038 0.000 0.957 336 R CB 1.258 31.572 30.300 0.025 0.000 1.022 336 R HN 0.308 nan 8.270 nan 0.000 0.461 340 N N 3.542 122.258 118.700 0.027 0.000 2.399 340 N HA 0.294 5.440 4.740 0.677 0.000 0.295 340 N C -0.909 174.618 175.510 0.029 0.000 1.048 340 N CA -0.298 52.768 53.050 0.026 0.000 0.886 340 N CB 2.323 40.823 38.487 0.022 0.000 1.185 340 N HN 0.302 nan 8.380 nan 0.000 0.487 341 E N 1.832 122.052 120.200 0.033 0.000 2.324 341 E HA 0.021 4.777 4.350 0.677 0.000 0.271 341 E C -0.674 175.948 176.600 0.037 0.000 1.028 341 E CA -0.204 56.218 56.400 0.038 0.000 0.890 341 E CB 0.468 30.195 29.700 0.046 0.000 1.004 341 E HN 0.156 nan 8.360 nan 0.000 0.431 342 K N 3.009 123.430 120.400 0.036 0.000 2.138 342 K HA 0.228 4.954 4.320 0.677 0.000 0.263 342 K C -0.081 176.569 176.600 0.083 0.000 0.965 342 K CA -0.632 55.681 56.287 0.043 0.000 0.868 342 K CB 1.317 33.830 32.500 0.023 0.000 1.083 342 K HN 0.743 nan 8.250 nan 0.000 0.443 343 C N 1.916 121.276 119.300 0.101 0.000 4.235 343 C HA -0.131 4.735 4.460 0.677 0.000 0.301 343 C C 1.907 177.013 174.990 0.193 0.000 1.409 343 C CA 0.614 59.730 59.018 0.163 0.000 2.024 343 C CB -2.433 25.514 27.740 0.345 0.000 1.286 343 C HN 1.073 nan 8.230 nan 0.000 0.746 344 G N 0.588 109.454 108.800 0.110 0.000 2.418 344 G HA2 -0.186 4.180 3.960 0.677 0.000 0.217 344 G HA3 -0.186 4.180 3.960 0.677 0.000 0.217 344 G C 1.573 176.517 174.900 0.074 0.000 1.158 344 G CA 1.183 46.345 45.100 0.102 0.000 0.771 344 G HN 0.619 nan 8.290 nan 0.000 0.545 345 K N 0.717 121.131 120.400 0.022 0.000 2.057 345 K HA -0.020 4.706 4.320 0.677 0.000 0.206 345 K C 2.374 178.925 176.600 -0.082 0.000 1.050 345 K CA 1.211 57.487 56.287 -0.019 0.000 0.935 345 K CB -0.447 32.033 32.500 -0.032 0.000 0.715 345 K HN 0.281 nan 8.250 nan 0.000 0.439 346 E N 0.064 120.159 120.200 -0.175 0.000 2.085 346 E HA -0.126 4.630 4.350 0.677 0.000 0.194 346 E C 0.934 177.177 176.600 -0.596 0.000 0.994 346 E CA 1.201 57.322 56.400 -0.465 0.000 0.801 346 E CB -0.156 29.101 29.700 -0.739 0.000 0.743 346 E HN 0.246 nan 8.360 nan 0.000 0.453 347 F N -0.582 119.369 119.950 0.002 0.000 2.772 347 F HA 0.305 5.237 4.527 0.676 0.000 0.302 347 F C 1.776 177.625 175.800 0.081 0.000 1.136 347 F CA -0.277 57.742 58.000 0.032 0.000 1.322 347 F CB 0.177 39.149 39.000 -0.046 0.000 0.967 347 F HN -0.120 nan 8.300 nan 0.000 0.513 348 S N 1.184 116.966 115.700 0.137 0.000 2.365 348 S HA -0.271 4.605 4.470 0.677 0.000 0.225 348 S C 2.169 176.848 174.600 0.131 0.000 1.039 348 S CA 2.304 60.573 58.200 0.115 0.000 1.033 348 S CB -0.201 63.027 63.200 0.048 0.000 0.887 348 S HN 0.694 nan 8.310 nan 0.000 0.447 349 E N -0.857 119.411 120.200 0.113 0.000 2.482 349 E HA 0.021 4.777 4.350 0.677 0.000 0.196 349 E C 0.764 177.433 176.600 0.114 0.000 1.047 349 E CA -0.166 56.279 56.400 0.074 0.000 0.869 349 E CB -0.260 29.446 29.700 0.011 0.000 0.836 349 E HN 0.549 nan 8.360 nan 0.000 0.520 350 F N 0.000 119.999 119.950 0.082 0.000 2.286 350 F HA 0.000 4.932 4.527 0.675 0.000 0.279 350 F CA 0.000 58.051 58.000 0.086 0.000 1.383 350 F CB 0.000 39.079 39.000 0.131 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574