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 1szm_1_A DATA FIRST_RESID 15 DATA SEQUENCE VKEFLAKAKE DFLKKWENPA QNTAHLDQFE RIKTLGTGSF GRVMLVKHME DATA SEQUENCE TGNHYAMKIL DKQKVVKLKQ IEHTLNEKRI LQAVNFPFLV 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 IPXXXXXXXX XXXXXXXXEE 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 0.000 176.138 176.094 0.073 0.000 1.182 15 V CA 0.000 62.320 62.300 0.033 0.000 1.235 15 V CB 0.000 31.840 31.823 0.029 0.000 1.184 16 K N 1.286 121.737 120.400 0.084 0.000 2.836 16 K HA 0.129 4.447 4.320 -0.002 0.000 0.236 16 K C 1.379 178.044 176.600 0.110 0.000 1.015 16 K CA 0.720 57.084 56.287 0.129 0.000 1.194 16 K CB -1.194 31.364 32.500 0.097 0.000 1.002 16 K HN 0.889 nan 8.250 nan 0.000 0.479 17 E N -0.510 119.754 120.200 0.106 0.000 2.268 17 E HA -0.213 4.136 4.350 -0.002 0.000 0.195 17 E C 1.629 178.310 176.600 0.134 0.000 0.995 17 E CA 0.867 57.323 56.400 0.093 0.000 0.836 17 E CB -0.423 29.324 29.700 0.078 0.000 0.763 17 E HN 0.487 nan 8.360 nan 0.000 0.491 18 F N 2.114 122.083 119.950 0.031 0.000 2.161 18 F HA -0.105 4.421 4.527 -0.002 0.000 0.300 18 F C 1.833 177.691 175.800 0.097 0.000 1.089 18 F CA 1.302 59.335 58.000 0.054 0.000 1.282 18 F CB -0.044 38.972 39.000 0.028 0.000 1.010 18 F HN -0.029 nan 8.300 nan 0.000 0.485 19 L N -0.505 120.687 121.223 -0.052 0.000 2.095 19 L HA -0.057 4.282 4.340 -0.002 0.000 0.204 19 L C 2.737 179.527 176.870 -0.134 0.000 1.080 19 L CA 1.071 55.822 54.840 -0.148 0.000 0.759 19 L CB -1.250 40.800 42.059 -0.014 0.000 0.914 19 L HN 0.207 nan 8.230 nan 0.000 0.439 20 A N 0.608 123.393 122.820 -0.057 0.000 1.968 20 A HA -0.158 4.161 4.320 -0.002 0.000 0.217 20 A C 2.601 180.164 177.584 -0.035 0.000 1.169 20 A CA 1.836 53.850 52.037 -0.039 0.000 0.638 20 A CB -0.543 18.453 19.000 -0.007 0.000 0.812 20 A HN 0.344 nan 8.150 nan 0.000 0.446 21 K N -0.461 119.917 120.400 -0.036 0.000 2.148 21 K HA 0.246 4.564 4.320 -0.002 0.000 0.204 21 K C 2.152 178.726 176.600 -0.045 0.000 1.050 21 K CA 1.786 58.062 56.287 -0.019 0.000 0.942 21 K CB -1.086 31.425 32.500 0.019 0.000 0.724 21 K HN 0.854 nan 8.250 nan 0.000 0.446 22 A N 0.308 123.047 122.820 -0.136 0.000 2.081 22 A HA 0.087 4.406 4.320 -0.002 0.000 0.214 22 A C 2.125 179.672 177.584 -0.061 0.000 1.158 22 A CA 1.295 53.271 52.037 -0.101 0.000 0.724 22 A CB -0.036 18.849 19.000 -0.192 0.000 0.826 22 A HN 0.467 nan 8.150 nan 0.000 0.463 23 K N -0.110 120.237 120.400 -0.089 0.000 2.365 23 K HA -0.093 4.226 4.320 -0.002 0.000 0.199 23 K C 1.763 178.400 176.600 0.063 0.000 1.045 23 K CA 1.282 57.542 56.287 -0.045 0.000 0.962 23 K CB 0.028 32.482 32.500 -0.077 0.000 0.759 23 K HN 0.664 nan 8.250 nan 0.000 0.469 24 E N 0.366 120.593 120.200 0.045 0.000 2.075 24 E HA -0.145 4.204 4.350 -0.002 0.000 0.190 24 E C 1.592 178.237 176.600 0.075 0.000 0.969 24 E CA 0.695 57.128 56.400 0.055 0.000 0.815 24 E CB 0.045 29.766 29.700 0.035 0.000 0.776 24 E HN 0.145 nan 8.360 nan 0.000 0.457 25 D N -0.155 120.294 120.400 0.083 0.000 2.144 25 D HA -0.184 4.455 4.640 -0.002 0.000 0.199 25 D C 1.686 178.067 176.300 0.137 0.000 0.984 25 D CA 0.882 54.941 54.000 0.099 0.000 0.834 25 D CB -0.119 40.743 40.800 0.104 0.000 0.955 25 D HN 0.268 nan 8.370 nan 0.000 0.465 26 F N 0.535 120.488 119.950 0.004 0.000 2.219 26 F HA 0.064 4.590 4.527 -0.002 0.000 0.294 26 F C 2.152 177.982 175.800 0.051 0.000 1.086 26 F CA 0.568 58.571 58.000 0.006 0.000 1.330 26 F CB -0.283 38.662 39.000 -0.092 0.000 1.047 26 F HN -0.138 nan 8.300 nan 0.000 0.495 27 L N 0.958 122.203 121.223 0.037 0.000 2.127 27 L HA -0.227 4.112 4.340 -0.002 0.000 0.211 27 L C 2.843 179.715 176.870 0.004 0.000 1.089 27 L CA 1.852 56.686 54.840 -0.010 0.000 0.757 27 L CB -1.052 41.061 42.059 0.090 0.000 0.899 27 L HN 0.339 nan 8.230 nan 0.000 0.434 28 K N 0.398 120.803 120.400 0.008 0.000 2.103 28 K HA -0.145 4.173 4.320 -0.002 0.000 0.204 28 K C 2.031 178.626 176.600 -0.010 0.000 1.052 28 K CA 1.232 57.526 56.287 0.011 0.000 0.945 28 K CB -0.327 32.187 32.500 0.023 0.000 0.722 28 K HN 0.307 nan 8.250 nan 0.000 0.443 29 K N -1.221 119.162 120.400 -0.030 0.000 2.305 29 K HA 0.020 4.339 4.320 -0.002 0.000 0.199 29 K C 1.929 178.497 176.600 -0.052 0.000 1.047 29 K CA 0.619 56.886 56.287 -0.034 0.000 0.976 29 K CB -0.034 32.459 32.500 -0.011 0.000 0.765 29 K HN 0.645 nan 8.250 nan 0.000 0.474 30 W N 1.886 122.966 121.300 -0.366 0.000 2.418 30 W HA -0.132 4.527 4.660 -0.002 0.000 0.292 30 W C 0.895 177.290 176.519 -0.206 0.000 1.213 30 W CA 1.088 58.197 57.345 -0.394 0.000 1.283 30 W CB 0.405 29.456 29.460 -0.682 0.000 1.119 30 W HN 0.023 nan 8.180 nan 0.000 0.542 31 E N -0.195 119.947 120.200 -0.096 0.000 2.318 31 E HA -0.087 4.262 4.350 -0.002 0.000 0.193 31 E C 0.015 176.540 176.600 -0.126 0.000 0.998 31 E CA 0.683 57.002 56.400 -0.135 0.000 0.859 31 E CB -0.277 29.400 29.700 -0.038 0.000 0.812 31 E HN 0.123 nan 8.360 nan 0.000 0.492 32 N N 1.043 119.685 118.700 -0.096 0.000 2.726 32 N HA 0.119 4.858 4.740 -0.002 0.000 0.253 32 N C -2.793 172.674 175.510 -0.071 0.000 1.530 32 N CA -1.605 51.400 53.050 -0.076 0.000 0.772 32 N CB 0.847 39.309 38.487 -0.042 0.000 1.220 32 N HN -0.188 nan 8.380 nan 0.000 0.508 33 P HA 0.173 nan 4.420 nan 0.000 0.269 33 P C -0.509 176.753 177.300 -0.063 0.000 1.215 33 P CA -0.321 62.724 63.100 -0.091 0.000 0.780 33 P CB 0.877 32.494 31.700 -0.139 0.000 0.898 34 A N 2.770 125.562 122.820 -0.046 0.000 2.354 34 A HA 0.335 4.654 4.320 -0.002 0.000 0.269 34 A C 0.091 177.652 177.584 -0.038 0.000 1.109 34 A CA -0.158 51.866 52.037 -0.021 0.000 0.800 34 A CB 0.057 19.062 19.000 0.008 0.000 1.045 34 A HN 0.592 nan 8.150 nan 0.000 0.489 35 Q N 0.355 120.152 119.800 -0.004 0.000 2.423 35 Q HA 0.392 4.731 4.340 -0.002 0.000 0.278 35 Q C -0.704 175.340 176.000 0.073 0.000 1.097 35 Q CA -1.001 54.809 55.803 0.011 0.000 0.809 35 Q CB 1.709 30.459 28.738 0.020 0.000 1.391 35 Q HN 0.852 nan 8.270 nan 0.000 0.428 36 N N 0.525 119.308 118.700 0.137 0.000 2.708 36 N HA -0.159 4.580 4.740 -0.002 0.000 0.255 36 N C -0.251 175.333 175.510 0.124 0.000 1.046 36 N CA 1.127 54.283 53.050 0.177 0.000 0.715 36 N CB -0.744 37.818 38.487 0.126 0.000 0.895 36 N HN 0.738 nan 8.380 nan 0.000 0.545 37 T N -2.206 112.445 114.554 0.161 0.000 3.244 37 T HA 0.700 5.049 4.350 -0.002 0.000 0.254 37 T C 0.511 175.181 174.700 -0.049 0.000 1.024 37 T CA 0.406 62.566 62.100 0.100 0.000 0.920 37 T CB 0.258 69.239 68.868 0.188 0.000 1.042 37 T HN 0.733 nan 8.240 nan 0.000 0.572 38 A N 0.145 122.904 122.820 -0.101 0.000 2.361 38 A HA 0.660 4.978 4.320 -0.002 0.000 0.297 38 A C -1.764 175.343 177.584 -0.794 0.000 1.036 38 A CA -1.079 50.720 52.037 -0.395 0.000 0.589 38 A CB 0.486 19.218 19.000 -0.448 0.000 1.418 38 A HN 0.616 nan 8.150 nan 0.000 0.539 39 H N -1.068 117.391 119.070 -1.018 0.000 2.930 39 H HA 0.545 5.099 4.556 -0.002 0.000 0.371 39 H C 0.404 175.279 175.328 -0.755 0.000 1.169 39 H CA -0.524 54.859 56.048 -1.109 0.000 1.157 39 H CB 1.385 30.840 29.762 -0.512 0.000 1.789 39 H HN 0.767 nan 8.280 nan 0.000 0.547 40 L N 2.200 122.974 121.223 -0.748 0.000 2.187 40 L HA -0.109 4.230 4.340 -0.002 0.000 0.213 40 L C 1.005 177.939 176.870 0.107 0.000 1.100 40 L CA 1.927 56.681 54.840 -0.143 0.000 0.765 40 L CB -0.445 41.454 42.059 -0.267 0.000 0.904 40 L HN 0.747 nan 8.230 nan 0.000 0.437 41 D N -0.581 119.940 120.400 0.202 0.000 2.178 41 D HA -0.186 4.453 4.640 -0.002 0.000 0.202 41 D C 1.705 178.007 176.300 0.003 0.000 0.974 41 D CA 1.254 55.318 54.000 0.105 0.000 0.841 41 D CB -0.128 40.703 40.800 0.053 0.000 0.953 41 D HN 0.679 nan 8.370 nan 0.000 0.478 42 Q N -0.390 119.354 119.800 -0.094 0.000 2.265 42 Q HA 0.139 4.478 4.340 -0.002 0.000 0.217 42 Q C -0.640 175.068 176.000 -0.487 0.000 0.916 42 Q CA 0.081 55.726 55.803 -0.264 0.000 0.948 42 Q CB -0.336 28.189 28.738 -0.355 0.000 1.020 42 Q HN 0.116 nan 8.270 nan 0.000 0.462 43 F N -0.105 119.853 119.950 0.014 0.000 2.643 43 F HA 0.495 5.021 4.527 -0.002 0.000 0.314 43 F C -0.444 175.385 175.800 0.047 0.000 1.096 43 F CA -1.108 56.922 58.000 0.050 0.000 0.953 43 F CB 2.263 41.290 39.000 0.044 0.000 1.345 43 F HN -0.010 nan 8.300 nan 0.000 0.468 44 E N 1.291 121.654 120.200 0.272 0.000 2.275 44 E HA 0.429 4.778 4.350 -0.002 0.000 0.270 44 E C -1.319 175.360 176.600 0.131 0.000 0.882 44 E CA -1.069 55.422 56.400 0.152 0.000 0.758 44 E CB 1.599 31.358 29.700 0.098 0.000 1.195 44 E HN 0.483 nan 8.360 nan 0.000 0.419 45 R N 3.834 124.395 120.500 0.102 0.000 2.351 45 R HA 0.128 4.467 4.340 -0.002 0.000 0.318 45 R C 0.886 177.229 176.300 0.071 0.000 1.055 45 R CA 0.132 56.281 56.100 0.082 0.000 0.968 45 R CB 0.114 30.456 30.300 0.071 0.000 0.974 45 R HN 0.507 nan 8.270 nan 0.000 0.439 46 I N 2.267 122.877 120.570 0.067 0.000 2.594 46 I HA 0.085 4.254 4.170 -0.002 0.000 0.237 46 I C 0.390 176.538 176.117 0.052 0.000 1.071 46 I CA 1.175 62.514 61.300 0.066 0.000 1.427 46 I CB -0.745 37.304 38.000 0.081 0.000 1.218 46 I HN 0.526 nan 8.210 nan 0.000 0.444 47 K N -0.681 119.742 120.400 0.037 0.000 2.575 47 K HA 0.402 4.721 4.320 -0.002 0.000 0.279 47 K C -1.015 175.603 176.600 0.031 0.000 0.969 47 K CA -0.641 55.668 56.287 0.036 0.000 0.868 47 K CB 0.926 33.450 32.500 0.040 0.000 1.457 47 K HN -0.179 nan 8.250 nan 0.000 0.426 48 T N 2.695 117.273 114.554 0.040 0.000 2.750 48 T HA 0.135 4.483 4.350 -0.002 0.000 0.286 48 T C 1.183 175.917 174.700 0.057 0.000 0.911 48 T CA -0.324 61.804 62.100 0.047 0.000 1.130 48 T CB -0.076 68.820 68.868 0.047 0.000 0.873 48 T HN 0.471 nan 8.240 nan 0.000 0.536 49 L N 2.243 123.502 121.223 0.061 0.000 2.072 49 L HA 0.240 4.579 4.340 -0.002 0.000 0.205 49 L C 1.532 178.463 176.870 0.103 0.000 1.079 49 L CA 0.760 55.647 54.840 0.079 0.000 0.752 49 L CB -0.227 41.880 42.059 0.079 0.000 0.906 49 L HN 0.771 nan 8.230 nan 0.000 0.436 50 G N -1.560 107.320 108.800 0.132 0.000 2.576 50 G HA2 0.499 4.458 3.960 -0.002 0.000 0.290 50 G HA3 0.499 4.458 3.960 -0.002 0.000 0.290 50 G C -1.466 173.557 174.900 0.205 0.000 1.442 50 G CA 0.078 45.292 45.100 0.189 0.000 0.792 50 G HN -0.087 nan 8.290 nan 0.000 0.491 51 T N -2.433 112.226 114.554 0.175 0.000 2.971 51 T HA 0.904 5.253 4.350 -0.002 0.000 0.304 51 T C 0.197 174.807 174.700 -0.150 0.000 1.038 51 T CA 0.584 62.692 62.100 0.014 0.000 1.007 51 T CB 1.721 70.582 68.868 -0.011 0.000 1.055 51 T HN 2.425 nan 8.240 nan 0.000 0.451 52 G N 1.341 109.816 108.800 -0.541 0.000 2.399 52 G HA2 0.344 4.303 3.960 -0.002 0.000 0.256 52 G HA3 0.344 4.303 3.960 -0.002 0.000 0.256 52 G C 0.577 174.872 174.900 -1.009 0.000 1.236 52 G CA 0.005 44.656 45.100 -0.748 0.000 0.914 52 G HN 0.787 nan 8.290 nan 0.000 0.482 53 S N 0.067 115.243 115.700 -0.873 0.000 2.400 53 S HA -0.076 4.393 4.470 -0.002 0.000 0.232 53 S C 1.672 176.044 174.600 -0.379 0.000 1.025 53 S CA 2.377 60.324 58.200 -0.421 0.000 0.993 53 S CB -0.468 62.673 63.200 -0.099 0.000 0.808 53 S HN 0.670 nan 8.310 nan 0.000 0.478 54 F N 0.411 120.325 119.950 -0.060 0.000 2.641 54 F HA 0.635 5.160 4.527 -0.002 0.000 0.302 54 F C 1.046 176.816 175.800 -0.050 0.000 1.098 54 F CA -0.364 57.594 58.000 -0.069 0.000 1.318 54 F CB -0.642 38.319 39.000 -0.064 0.000 1.035 54 F HN 0.224 nan 8.300 nan 0.000 0.551 55 G N 1.214 109.824 108.800 -0.317 0.000 2.566 55 G HA2 -0.026 3.932 3.960 -0.002 0.000 0.599 55 G HA3 -0.026 3.932 3.960 -0.002 0.000 0.599 55 G C -1.278 173.518 174.900 -0.174 0.000 1.292 55 G CA -1.377 43.617 45.100 -0.177 0.000 0.922 55 G HN 0.342 nan 8.290 nan 0.000 0.514 56 R N -0.709 119.745 120.500 -0.078 0.000 2.265 56 R HA 0.642 4.981 4.340 -0.002 0.000 0.328 56 R C -0.018 176.311 176.300 0.048 0.000 0.969 56 R CA -0.579 55.510 56.100 -0.018 0.000 0.832 56 R CB 1.792 32.055 30.300 -0.060 0.000 1.139 56 R HN 0.557 nan 8.270 nan 0.000 0.457 57 V N 4.040 124.030 119.914 0.126 0.000 2.547 57 V HA 0.557 4.675 4.120 -0.002 0.000 0.299 57 V C 0.070 176.209 176.094 0.075 0.000 1.040 57 V CA -0.672 61.695 62.300 0.111 0.000 0.913 57 V CB 1.718 33.634 31.823 0.155 0.000 0.992 57 V HN 0.676 nan 8.190 nan 0.000 0.449 58 M N 4.676 124.304 119.600 0.047 0.000 2.213 58 M HA 0.384 4.863 4.480 -0.002 0.000 0.286 58 M C -1.176 175.121 176.300 -0.005 0.000 1.008 58 M CA -0.760 54.557 55.300 0.028 0.000 0.937 58 M CB 2.080 34.702 32.600 0.037 0.000 1.600 58 M HN 0.552 nan 8.290 nan 0.000 0.450 59 L N 6.168 127.359 121.223 -0.054 0.000 2.513 59 L HA 0.398 4.737 4.340 -0.002 0.000 0.272 59 L C -0.702 176.153 176.870 -0.025 0.000 1.187 59 L CA 0.331 55.084 54.840 -0.145 0.000 0.895 59 L CB 0.328 42.232 42.059 -0.257 0.000 1.147 59 L HN 0.524 nan 8.230 nan 0.000 0.483 60 V N 1.115 121.045 119.914 0.027 0.000 3.114 60 V HA 0.961 5.080 4.120 -0.002 0.000 0.308 60 V C -0.375 175.813 176.094 0.158 0.000 1.168 60 V CA -0.512 61.856 62.300 0.112 0.000 1.015 60 V CB 1.044 32.938 31.823 0.118 0.000 1.050 60 V HN 0.927 nan 8.190 nan 0.000 0.433 61 K N 0.334 120.820 120.400 0.144 0.000 2.323 61 K HA 0.552 4.871 4.320 -0.002 0.000 0.259 61 K C -0.541 176.228 176.600 0.282 0.000 0.947 61 K CA -0.619 55.678 56.287 0.016 0.000 0.819 61 K CB 1.046 33.408 32.500 -0.229 0.000 1.109 61 K HN 1.212 nan 8.250 nan 0.000 0.429 62 H N 3.360 122.569 119.070 0.232 0.000 2.955 62 H HA 0.123 4.678 4.556 -0.002 0.000 0.290 62 H C 0.891 176.188 175.328 -0.052 0.000 1.047 62 H CA -0.438 55.646 56.048 0.060 0.000 1.484 62 H CB 0.578 30.511 29.762 0.284 0.000 1.501 62 H HN 0.677 nan 8.280 nan 0.000 0.521 63 M N 3.546 123.176 119.600 0.050 0.000 2.319 63 M HA -0.077 4.401 4.480 -0.002 0.000 0.265 63 M C 1.894 178.120 176.300 -0.122 0.000 1.068 63 M CA 1.355 56.632 55.300 -0.038 0.000 1.118 63 M CB -0.279 32.301 32.600 -0.033 0.000 1.395 63 M HN 0.779 nan 8.290 nan 0.000 0.435 64 E N 0.098 120.151 120.200 -0.246 0.000 2.403 64 E HA 0.099 4.448 4.350 -0.002 0.000 0.188 64 E C 1.315 177.701 176.600 -0.358 0.000 1.056 64 E CA 0.631 56.863 56.400 -0.281 0.000 0.892 64 E CB -0.245 nan 29.700 nan 0.000 1.049 64 E HN 0.458 nan 8.360 nan 0.000 0.465 65 T N -3.201 111.133 114.554 -0.367 0.000 3.265 65 T HA 0.400 4.748 4.350 -0.002 0.000 0.263 65 T C 1.595 176.247 174.700 -0.080 0.000 0.862 65 T CA 0.872 62.830 62.100 -0.237 0.000 0.900 65 T CB 0.648 69.328 68.868 -0.314 0.000 1.260 65 T HN 1.103 nan 8.240 nan 0.000 0.547 66 G N 1.835 110.604 108.800 -0.052 0.000 2.349 66 G HA2 -0.203 3.755 3.960 -0.002 0.000 0.213 66 G HA3 -0.203 3.755 3.960 -0.002 0.000 0.213 66 G C 0.082 174.995 174.900 0.021 0.000 1.044 66 G CA -0.058 45.042 45.100 0.001 0.000 0.633 66 G HN 0.532 nan 8.290 nan 0.000 0.506 67 N N 0.868 119.613 118.700 0.075 0.000 2.273 67 N HA 0.419 5.157 4.740 -0.002 0.000 0.227 67 N C 0.033 175.474 175.510 -0.116 0.000 1.292 67 N CA 0.675 53.743 53.050 0.031 0.000 0.875 67 N CB 0.160 38.621 38.487 -0.044 0.000 1.105 67 N HN 0.581 nan 8.380 nan 0.000 0.434 68 H N -0.600 118.324 119.070 -0.243 0.000 2.616 68 H HA 0.560 5.115 4.556 -0.002 0.000 0.353 68 H C -1.065 173.984 175.328 -0.465 0.000 1.170 68 H CA -0.230 55.725 56.048 -0.156 0.000 1.212 68 H CB 0.826 30.609 29.762 0.034 0.000 1.653 68 H HN 0.418 nan 8.280 nan 0.000 0.537 69 Y N -1.111 119.330 120.300 0.235 0.000 2.581 69 Y HA 0.520 5.069 4.550 -0.002 0.000 0.337 69 Y C -0.636 175.283 175.900 0.033 0.000 1.108 69 Y CA -1.333 56.868 58.100 0.168 0.000 1.033 69 Y CB 1.529 40.078 38.460 0.148 0.000 1.318 69 Y HN 0.767 nan 8.280 nan 0.000 0.459 70 A N 3.148 126.115 122.820 0.244 0.000 2.279 70 A HA 0.568 4.887 4.320 -0.002 0.000 0.306 70 A C -0.508 177.130 177.584 0.090 0.000 1.300 70 A CA -0.418 51.694 52.037 0.125 0.000 0.925 70 A CB -0.065 19.040 19.000 0.175 0.000 1.152 70 A HN 0.783 nan 8.150 nan 0.000 0.544 71 M N 4.074 123.694 119.600 0.034 0.000 2.063 71 M HA 0.257 4.736 4.480 -0.002 0.000 0.348 71 M C 0.007 176.318 176.300 0.019 0.000 1.180 71 M CA -0.288 55.006 55.300 -0.010 0.000 1.059 71 M CB 0.466 33.019 32.600 -0.078 0.000 1.544 71 M HN 0.676 nan 8.290 nan 0.000 0.447 72 K N 6.729 127.139 120.400 0.016 0.000 2.258 72 K HA 0.465 4.784 4.320 -0.002 0.000 0.284 72 K C -1.525 175.025 176.600 -0.083 0.000 1.051 72 K CA -0.324 55.970 56.287 0.012 0.000 0.923 72 K CB 0.646 33.175 32.500 0.049 0.000 1.046 72 K HN 0.757 nan 8.250 nan 0.000 0.474 73 I N 6.050 126.542 120.570 -0.131 0.000 2.406 73 I HA 0.294 4.463 4.170 -0.002 0.000 0.290 73 I C -0.647 175.281 176.117 -0.316 0.000 0.999 73 I CA -0.946 60.162 61.300 -0.320 0.000 1.124 73 I CB 1.509 39.374 38.000 -0.226 0.000 1.289 73 I HN 0.448 nan 8.210 nan 0.000 0.441 74 L N 5.241 126.196 121.223 -0.448 0.000 2.333 74 L HA 0.385 4.724 4.340 -0.002 0.000 0.280 74 L C -0.088 176.537 176.870 -0.409 0.000 1.004 74 L CA -0.625 53.993 54.840 -0.371 0.000 0.820 74 L CB 1.806 43.642 42.059 -0.371 0.000 1.247 74 L HN 0.588 nan 8.230 nan 0.000 0.416 75 D N 3.083 123.315 120.400 -0.280 0.000 2.358 75 D HA 0.018 4.657 4.640 -0.002 0.000 0.258 75 D C 0.715 176.888 176.300 -0.211 0.000 1.223 75 D CA 0.038 53.903 54.000 -0.224 0.000 0.886 75 D CB 1.262 41.978 40.800 -0.141 0.000 1.120 75 D HN 0.484 nan 8.370 nan 0.000 0.482 76 K N 2.519 122.772 120.400 -0.244 0.000 2.032 76 K HA -0.202 4.117 4.320 -0.002 0.000 0.209 76 K C 2.155 178.789 176.600 0.055 0.000 1.048 76 K CA 1.459 57.642 56.287 -0.173 0.000 0.927 76 K CB 0.095 32.515 32.500 -0.133 0.000 0.712 76 K HN 0.517 nan 8.250 nan 0.000 0.441 77 Q N 0.587 120.397 119.800 0.017 0.000 2.112 77 Q HA -0.208 4.131 4.340 -0.002 0.000 0.206 77 Q C 1.972 177.984 176.000 0.020 0.000 0.987 77 Q CA 1.531 57.351 55.803 0.030 0.000 0.858 77 Q CB -0.130 28.611 28.738 0.005 0.000 0.905 77 Q HN 0.271 nan 8.270 nan 0.000 0.420 78 K N 0.048 120.441 120.400 -0.013 0.000 2.148 78 K HA -0.078 4.241 4.320 -0.002 0.000 0.204 78 K C 2.071 178.674 176.600 0.005 0.000 1.050 78 K CA 0.877 57.154 56.287 -0.018 0.000 0.942 78 K CB 0.072 32.542 32.500 -0.050 0.000 0.724 78 K HN 0.026 nan 8.250 nan 0.000 0.446 79 V N 0.859 120.790 119.914 0.028 0.000 2.358 79 V HA -0.210 3.909 4.120 -0.002 0.000 0.246 79 V C 2.217 178.384 176.094 0.123 0.000 1.047 79 V CA 1.362 63.716 62.300 0.090 0.000 1.035 79 V CB -0.197 31.726 31.823 0.167 0.000 0.658 79 V HN 0.066 nan 8.190 nan 0.000 0.452 80 V N -0.332 119.657 119.914 0.126 0.000 2.261 80 V HA -0.281 3.838 4.120 -0.002 0.000 0.246 80 V C 2.663 178.778 176.094 0.035 0.000 1.047 80 V CA 2.319 64.656 62.300 0.062 0.000 1.015 80 V CB -0.788 31.062 31.823 0.045 0.000 0.642 80 V HN 0.482 nan 8.190 nan 0.000 0.446 81 K N -0.370 120.047 120.400 0.028 0.000 2.034 81 K HA -0.124 4.194 4.320 -0.002 0.000 0.214 81 K C 1.848 178.460 176.600 0.019 0.000 1.051 81 K CA 1.754 58.051 56.287 0.016 0.000 0.931 81 K CB -0.827 31.677 32.500 0.007 0.000 0.715 81 K HN 0.578 nan 8.250 nan 0.000 0.446 82 L N 0.797 122.035 121.223 0.025 0.000 2.650 82 L HA 0.098 4.437 4.340 -0.002 0.000 0.235 82 L C 0.283 177.185 176.870 0.053 0.000 1.149 82 L CA 0.311 55.168 54.840 0.029 0.000 0.887 82 L CB -0.289 41.781 42.059 0.017 0.000 1.021 82 L HN 0.244 nan 8.230 nan 0.000 0.441 83 K N 0.696 121.131 120.400 0.058 0.000 3.148 83 K HA -0.220 4.099 4.320 -0.002 0.000 0.267 83 K C 0.370 177.049 176.600 0.133 0.000 0.996 83 K CA 0.460 56.791 56.287 0.072 0.000 0.737 83 K CB -1.418 31.119 32.500 0.060 0.000 1.308 83 K HN 0.437 nan 8.250 nan 0.000 0.470 84 Q N -0.629 119.260 119.800 0.147 0.000 2.159 84 Q HA 0.261 4.600 4.340 -0.002 0.000 0.217 84 Q C 1.833 177.967 176.000 0.222 0.000 0.818 84 Q CA -0.145 55.793 55.803 0.225 0.000 1.008 84 Q CB 0.383 29.215 28.738 0.157 0.000 1.148 84 Q HN 0.452 nan 8.270 nan 0.000 0.491 85 I N 1.718 122.375 120.570 0.145 0.000 2.087 85 I HA -0.359 3.810 4.170 -0.002 0.000 0.240 85 I C 2.330 178.517 176.117 0.117 0.000 1.054 85 I CA 1.896 63.250 61.300 0.091 0.000 1.311 85 I CB -0.203 37.724 38.000 -0.122 0.000 1.024 85 I HN 0.258 nan 8.210 nan 0.000 0.402 86 E N 0.402 120.626 120.200 0.040 0.000 2.152 86 E HA -0.215 4.133 4.350 -0.002 0.000 0.192 86 E C 1.925 178.535 176.600 0.017 0.000 0.983 86 E CA 1.399 57.794 56.400 -0.007 0.000 0.818 86 E CB -0.742 28.905 29.700 -0.089 0.000 0.758 86 E HN 0.634 nan 8.360 nan 0.000 0.467 87 H N 1.048 120.204 119.070 0.144 0.000 2.387 87 H HA -0.014 4.540 4.556 -0.002 0.000 0.299 87 H C 1.958 177.393 175.328 0.179 0.000 1.090 87 H CA 2.215 58.365 56.048 0.171 0.000 1.332 87 H CB 0.045 29.913 29.762 0.177 0.000 1.386 87 H HN 0.130 nan 8.280 nan 0.000 0.516 88 T N 0.257 114.989 114.554 0.295 0.000 2.851 88 T HA -0.031 4.318 4.350 -0.002 0.000 0.262 88 T C 2.078 176.964 174.700 0.310 0.000 1.043 88 T CA 0.723 62.984 62.100 0.269 0.000 1.140 88 T CB -0.142 68.873 68.868 0.244 0.000 0.872 88 T HN 0.178 nan 8.240 nan 0.000 0.446 89 L N 1.298 122.704 121.223 0.304 0.000 2.141 89 L HA -0.067 4.272 4.340 -0.002 0.000 0.209 89 L C 2.515 179.497 176.870 0.186 0.000 1.094 89 L CA 1.073 56.082 54.840 0.282 0.000 0.763 89 L CB -0.466 41.715 42.059 0.203 0.000 0.908 89 L HN 0.262 nan 8.230 nan 0.000 0.437 90 N N 0.026 118.839 118.700 0.187 0.000 2.207 90 N HA -0.206 4.533 4.740 -0.002 0.000 0.182 90 N C 1.785 177.455 175.510 0.266 0.000 1.020 90 N CA 1.043 54.217 53.050 0.207 0.000 0.858 90 N CB 0.096 38.708 38.487 0.208 0.000 0.991 90 N HN 0.249 nan 8.380 nan 0.000 0.427 91 E N 0.593 120.954 120.200 0.268 0.000 2.033 91 E HA -0.282 4.067 4.350 -0.002 0.000 0.199 91 E C 1.794 178.516 176.600 0.204 0.000 1.011 91 E CA 1.173 57.737 56.400 0.274 0.000 0.815 91 E CB -0.123 29.730 29.700 0.255 0.000 0.755 91 E HN 0.227 nan 8.360 nan 0.000 0.451 92 K N 0.786 121.286 120.400 0.166 0.000 2.032 92 K HA -0.239 4.080 4.320 -0.002 0.000 0.209 92 K C 2.339 178.943 176.600 0.005 0.000 1.048 92 K CA 1.669 57.981 56.287 0.042 0.000 0.927 92 K CB -0.252 32.202 32.500 -0.076 0.000 0.712 92 K HN 0.043 nan 8.250 nan 0.000 0.441 93 R N 0.402 120.932 120.500 0.050 0.000 2.096 93 R HA -0.056 4.283 4.340 -0.002 0.000 0.235 93 R C 2.389 178.846 176.300 0.262 0.000 1.127 93 R CA 1.288 57.412 56.100 0.041 0.000 0.968 93 R CB -0.159 30.089 30.300 -0.088 0.000 0.861 93 R HN 0.211 nan 8.270 nan 0.000 0.440 94 I N 0.218 121.013 120.570 0.375 0.000 2.286 94 I HA -0.233 3.936 4.170 -0.002 0.000 0.245 94 I C 2.027 178.229 176.117 0.142 0.000 1.104 94 I CA 0.468 62.008 61.300 0.400 0.000 1.397 94 I CB -0.142 38.076 38.000 0.362 0.000 1.072 94 I HN 0.211 nan 8.210 nan 0.000 0.417 95 L N 1.143 122.366 121.223 0.000 0.000 2.056 95 L HA -0.202 4.137 4.340 -0.002 0.000 0.207 95 L C 2.480 179.318 176.870 -0.054 0.000 1.078 95 L CA 1.938 56.684 54.840 -0.156 0.000 0.749 95 L CB -0.884 41.105 42.059 -0.118 0.000 0.901 95 L HN 0.393 nan 8.230 nan 0.000 0.433 96 Q N -1.072 118.723 119.800 -0.009 0.000 2.500 96 Q HA 0.029 4.368 4.340 -0.002 0.000 0.213 96 Q C 1.448 177.476 176.000 0.047 0.000 0.974 96 Q CA 1.443 57.246 55.803 0.001 0.000 0.918 96 Q CB -0.529 28.189 28.738 -0.033 0.000 0.980 96 Q HN 0.394 nan 8.270 nan 0.000 0.505 97 A N 0.231 123.114 122.820 0.107 0.000 2.288 97 A HA 0.380 4.699 4.320 -0.002 0.000 0.216 97 A C 0.551 178.331 177.584 0.327 0.000 1.199 97 A CA 0.188 52.320 52.037 0.158 0.000 0.891 97 A CB 0.446 19.478 19.000 0.053 0.000 0.923 97 A HN 0.310 nan 8.150 nan 0.000 0.500 98 V N -0.880 119.190 119.914 0.262 0.000 2.612 98 V HA 0.693 4.812 4.120 -0.002 0.000 0.301 98 V C -0.725 175.503 176.094 0.223 0.000 1.046 98 V CA -0.833 61.654 62.300 0.312 0.000 0.946 98 V CB 1.255 33.204 31.823 0.210 0.000 1.003 98 V HN 0.422 nan 8.190 nan 0.000 0.459 99 N N 1.959 120.834 118.700 0.292 0.000 2.397 99 N HA 0.728 5.467 4.740 -0.002 0.000 0.291 99 N C -1.696 173.808 175.510 -0.011 0.000 1.065 99 N CA -0.424 52.702 53.050 0.126 0.000 0.884 99 N CB 2.012 40.578 38.487 0.130 0.000 1.551 99 N HN 0.824 nan 8.380 nan 0.000 0.487 100 F N 3.646 123.391 119.950 -0.343 0.000 2.708 100 F HA 0.454 4.980 4.527 -0.002 0.000 0.309 100 F C -2.070 173.454 175.800 -0.460 0.000 1.120 100 F CA -1.478 56.207 58.000 -0.526 0.000 0.978 100 F CB 1.864 40.359 39.000 -0.841 0.000 1.283 100 F HN 0.357 nan 8.300 nan 0.000 0.439 101 P HA -0.019 nan 4.420 nan 0.000 0.225 101 P C 0.851 177.754 177.300 -0.662 0.000 1.156 101 P CA 1.228 63.775 63.100 -0.920 0.000 0.787 101 P CB 0.056 30.936 31.700 -1.367 0.000 0.802 102 F N -0.594 119.265 119.950 -0.153 0.000 2.732 102 F HA 0.267 4.793 4.527 -0.002 0.000 0.303 102 F C 1.152 177.006 175.800 0.089 0.000 1.110 102 F CA -0.470 57.538 58.000 0.013 0.000 1.355 102 F CB -0.741 38.295 39.000 0.061 0.000 1.081 102 F HN -0.235 nan 8.300 nan 0.000 0.565 103 L N 0.854 122.191 121.223 0.190 0.000 2.282 103 L HA 0.402 4.741 4.340 -0.002 0.000 0.288 103 L C 0.054 177.002 176.870 0.131 0.000 1.033 103 L CA -0.952 54.011 54.840 0.205 0.000 0.807 103 L CB 1.561 43.742 42.059 0.202 0.000 1.209 103 L HN -0.280 nan 8.230 nan 0.000 0.423 104 V N 3.332 123.344 119.914 0.162 0.000 2.872 104 V HA -0.034 4.085 4.120 -0.002 0.000 0.307 104 V C 0.400 176.540 176.094 0.076 0.000 1.072 104 V CA 0.010 62.381 62.300 0.119 0.000 1.148 104 V CB 0.687 32.597 31.823 0.146 0.000 0.954 104 V HN 0.648 nan 8.190 nan 0.000 0.490 105 K N 3.344 123.776 120.400 0.053 0.000 2.185 105 K HA 0.433 4.751 4.320 -0.002 0.000 0.269 105 K C -0.466 176.135 176.600 0.001 0.000 0.987 105 K CA -0.541 55.756 56.287 0.016 0.000 0.865 105 K CB 1.298 33.803 32.500 0.009 0.000 1.090 105 K HN 0.534 nan 8.250 nan 0.000 0.450 106 L N 5.088 126.296 121.223 -0.026 0.000 2.485 106 L HA 0.003 4.342 4.340 -0.002 0.000 0.279 106 L C 0.771 177.574 176.870 -0.112 0.000 1.124 106 L CA 0.251 55.063 54.840 -0.047 0.000 0.888 106 L CB 0.403 42.439 42.059 -0.038 0.000 1.217 106 L HN 0.825 nan 8.230 nan 0.000 0.464 107 E N 4.910 124.968 120.200 -0.236 0.000 2.030 107 E HA 0.048 4.397 4.350 -0.002 0.000 0.189 107 E C -0.245 175.999 176.600 -0.592 0.000 0.974 107 E CA 1.100 57.166 56.400 -0.558 0.000 0.807 107 E CB 0.146 29.265 29.700 -0.968 0.000 0.771 107 E HN 0.495 nan 8.360 nan 0.000 0.451 108 F N -0.178 119.741 119.950 -0.053 0.000 2.577 108 F HA 0.340 4.866 4.527 -0.002 0.000 0.318 108 F C 0.200 176.015 175.800 0.026 0.000 1.065 108 F CA -1.147 56.867 58.000 0.024 0.000 0.929 108 F CB 2.018 41.075 39.000 0.096 0.000 1.237 108 F HN -0.232 nan 8.300 nan 0.000 0.468 109 S N 1.954 117.819 115.700 0.275 0.000 2.549 109 S HA 0.919 5.388 4.470 -0.002 0.000 0.280 109 S C -1.235 173.549 174.600 0.306 0.000 1.109 109 S CA -0.582 57.700 58.200 0.136 0.000 0.905 109 S CB 2.208 65.352 63.200 -0.093 0.000 1.081 109 S HN 0.801 nan 8.310 nan 0.000 0.477 110 F N -0.930 119.198 119.950 0.297 0.000 2.858 110 F HA 0.809 5.335 4.527 -0.002 0.000 0.319 110 F C -1.340 174.711 175.800 0.418 0.000 1.166 110 F CA -1.117 57.048 58.000 0.276 0.000 0.899 110 F CB 0.902 39.965 39.000 0.104 0.000 1.332 110 F HN 0.902 nan 8.300 nan 0.000 0.461 111 K N -0.095 120.617 120.400 0.519 0.000 2.439 111 K HA 0.835 5.154 4.320 -0.002 0.000 0.260 111 K C -2.161 174.635 176.600 0.327 0.000 1.032 111 K CA -0.676 55.812 56.287 0.335 0.000 0.882 111 K CB 2.863 35.435 32.500 0.119 0.000 1.420 111 K HN 0.882 nan 8.250 nan 0.000 0.455 112 D N -0.783 119.755 120.400 0.231 0.000 2.759 112 D HA 0.199 4.838 4.640 -0.002 0.000 0.321 112 D C 0.095 176.452 176.300 0.095 0.000 1.267 112 D CA -0.609 53.488 54.000 0.162 0.000 0.933 112 D CB 0.086 40.984 40.800 0.163 0.000 1.431 112 D HN 0.473 nan 8.370 nan 0.000 0.504 113 N N -0.264 118.484 118.700 0.079 0.000 2.064 113 N HA -0.179 4.560 4.740 -0.002 0.000 0.200 113 N C 1.406 176.930 175.510 0.023 0.000 1.028 113 N CA 2.298 55.379 53.050 0.052 0.000 0.880 113 N CB -0.504 38.013 38.487 0.050 0.000 1.062 113 N HN 0.415 nan 8.380 nan 0.000 0.454 114 S N -0.550 115.158 115.700 0.014 0.000 2.492 114 S HA 0.193 4.662 4.470 -0.002 0.000 0.218 114 S C 0.165 174.684 174.600 -0.134 0.000 1.016 114 S CA -0.160 58.018 58.200 -0.036 0.000 0.916 114 S CB 0.358 63.547 63.200 -0.019 0.000 0.791 114 S HN 0.293 nan 8.310 nan 0.000 0.513 115 N N 0.414 119.004 118.700 -0.183 0.000 2.357 115 N HA 0.520 5.259 4.740 -0.002 0.000 0.284 115 N C -1.435 173.694 175.510 -0.636 0.000 1.236 115 N CA -0.470 52.303 53.050 -0.463 0.000 0.774 115 N CB 1.543 39.643 38.487 -0.645 0.000 1.534 115 N HN 0.027 nan 8.380 nan 0.000 0.478 116 L N 0.608 121.297 121.223 -0.891 0.000 2.334 116 L HA 0.602 4.941 4.340 -0.002 0.000 0.272 116 L C -1.102 175.178 176.870 -0.983 0.000 1.020 116 L CA -0.792 53.472 54.840 -0.961 0.000 0.812 116 L CB 0.868 42.130 42.059 -1.329 0.000 1.264 116 L HN 0.430 nan 8.230 nan 0.000 0.439 117 Y N 1.426 121.455 120.300 -0.452 0.000 2.354 117 Y HA 0.544 5.093 4.550 -0.002 0.000 0.330 117 Y C -0.442 175.282 175.900 -0.295 0.000 1.011 117 Y CA -0.534 57.257 58.100 -0.516 0.000 1.099 117 Y CB 2.017 39.757 38.460 -1.200 0.000 1.179 117 Y HN 0.413 nan 8.280 nan 0.000 0.442 118 M N 4.288 123.870 119.600 -0.030 0.000 2.085 118 M HA 0.449 4.928 4.480 -0.002 0.000 0.309 118 M C -1.280 175.011 176.300 -0.016 0.000 0.947 118 M CA -0.768 54.544 55.300 0.021 0.000 0.918 118 M CB 1.561 34.209 32.600 0.081 0.000 1.504 118 M HN 0.312 nan 8.290 nan 0.000 0.420 119 V N 4.818 124.712 119.914 -0.033 0.000 2.364 119 V HA 0.390 4.509 4.120 -0.002 0.000 0.272 119 V C -0.168 175.888 176.094 -0.063 0.000 1.036 119 V CA -0.224 62.033 62.300 -0.071 0.000 0.880 119 V CB 1.335 33.098 31.823 -0.100 0.000 0.991 119 V HN 0.806 nan 8.190 nan 0.000 0.460 120 M N 3.205 122.835 119.600 0.049 0.000 2.578 120 M HA 0.425 4.904 4.480 -0.002 0.000 0.321 120 M C 0.160 176.621 176.300 0.267 0.000 1.182 120 M CA -0.290 55.075 55.300 0.109 0.000 0.965 120 M CB 1.664 34.338 32.600 0.124 0.000 1.694 120 M HN 0.545 nan 8.290 nan 0.000 0.461 121 E N 1.240 121.581 120.200 0.236 0.000 2.708 121 E HA -0.171 4.177 4.350 -0.002 0.000 0.260 121 E C -1.350 175.414 176.600 0.273 0.000 0.937 121 E CA 0.692 57.243 56.400 0.252 0.000 0.953 121 E CB 0.263 30.046 29.700 0.138 0.000 0.915 121 E HN 0.419 nan 8.360 nan 0.000 0.487 122 Y N 2.364 122.723 120.300 0.098 0.000 2.404 122 Y HA 0.341 4.890 4.550 -0.002 0.000 0.344 122 Y C -0.499 175.428 175.900 0.045 0.000 0.995 122 Y CA -1.548 56.596 58.100 0.074 0.000 1.201 122 Y CB 0.590 39.087 38.460 0.062 0.000 1.151 122 Y HN 0.409 nan 8.280 nan 0.000 0.517 123 A N 9.797 132.568 122.820 -0.082 0.000 2.582 123 A HA 0.420 4.739 4.320 -0.002 0.000 0.336 123 A C -2.027 175.333 177.584 -0.374 0.000 1.445 123 A CA -1.279 50.641 52.037 -0.195 0.000 0.997 123 A CB -0.038 18.950 19.000 -0.019 0.000 1.148 123 A HN 0.697 nan 8.150 nan 0.000 0.514 124 P HA 0.053 nan 4.420 nan 0.000 0.251 124 P C 1.048 178.232 177.300 -0.194 0.000 1.223 124 P CA 0.745 63.472 63.100 -0.622 0.000 0.796 124 P CB 0.337 31.575 31.700 -0.770 0.000 1.068 125 G N 0.037 108.766 108.800 -0.118 0.000 3.279 125 G HA2 0.367 4.326 3.960 -0.002 0.000 0.230 125 G HA3 0.367 4.326 3.960 -0.002 0.000 0.230 125 G C 0.838 175.827 174.900 0.149 0.000 1.230 125 G CA 0.270 45.367 45.100 -0.006 0.000 0.891 125 G HN 0.545 nan 8.290 nan 0.000 0.518 126 G N 0.139 109.009 108.800 0.116 0.000 2.806 126 G HA2 0.004 3.963 3.960 -0.002 0.000 0.236 126 G HA3 0.004 3.963 3.960 -0.002 0.000 0.236 126 G C -0.200 174.818 174.900 0.195 0.000 1.387 126 G CA 0.061 45.250 45.100 0.148 0.000 0.884 126 G HN 0.934 nan 8.290 nan 0.000 0.560 127 E N -0.638 119.642 120.200 0.134 0.000 2.336 127 E HA 0.529 4.878 4.350 -0.002 0.000 0.267 127 E C 1.420 178.154 176.600 0.224 0.000 0.906 127 E CA -0.752 55.744 56.400 0.161 0.000 0.781 127 E CB 1.328 31.086 29.700 0.096 0.000 1.261 127 E HN 0.702 nan 8.360 nan 0.000 0.436 128 M N 1.732 121.473 119.600 0.235 0.000 2.202 128 M HA -0.092 4.387 4.480 -0.002 0.000 0.262 128 M C 1.444 177.872 176.300 0.215 0.000 1.063 128 M CA 1.519 56.987 55.300 0.280 0.000 1.097 128 M CB -0.260 32.433 32.600 0.154 0.000 1.382 128 M HN 0.633 nan 8.290 nan 0.000 0.413 129 F N -0.106 119.878 119.950 0.057 0.000 2.134 129 F HA -0.197 4.329 4.527 -0.002 0.000 0.299 129 F C 2.198 177.995 175.800 -0.005 0.000 1.097 129 F CA 1.940 59.953 58.000 0.021 0.000 1.264 129 F CB -0.500 38.509 39.000 0.014 0.000 1.001 129 F HN 0.034 nan 8.300 nan 0.000 0.479 130 S N -1.089 114.580 115.700 -0.052 0.000 2.428 130 S HA -0.129 4.340 4.470 -0.002 0.000 0.230 130 S C 1.585 176.007 174.600 -0.297 0.000 1.014 130 S CA 1.107 59.180 58.200 -0.212 0.000 0.957 130 S CB -0.484 62.632 63.200 -0.140 0.000 0.784 130 S HN 0.591 nan 8.310 nan 0.000 0.499 131 H N 0.183 119.268 119.070 0.025 0.000 2.343 131 H HA 0.107 4.662 4.556 -0.002 0.000 0.303 131 H C 1.936 177.240 175.328 -0.039 0.000 1.068 131 H CA 0.887 56.989 56.048 0.090 0.000 1.359 131 H CB -0.136 29.803 29.762 0.296 0.000 1.402 131 H HN 0.130 nan 8.280 nan 0.000 0.515 132 L N 1.073 122.233 121.223 -0.106 0.000 1.997 132 L HA -0.295 4.044 4.340 -0.002 0.000 0.216 132 L C 2.920 179.601 176.870 -0.315 0.000 1.074 132 L CA 2.368 56.970 54.840 -0.397 0.000 0.763 132 L CB -1.350 40.434 42.059 -0.459 0.000 0.890 132 L HN 0.378 nan 8.230 nan 0.000 0.434 133 R N -0.214 120.041 120.500 -0.407 0.000 2.096 133 R HA -0.183 4.156 4.340 -0.002 0.000 0.240 133 R C 2.381 178.571 176.300 -0.183 0.000 1.139 133 R CA 2.182 58.067 56.100 -0.359 0.000 0.952 133 R CB -1.235 nan 30.300 nan 0.000 0.854 133 R HN 0.518 nan 8.270 nan 0.000 0.436 134 R N -0.986 119.435 120.500 -0.132 0.000 2.140 134 R HA 0.279 4.618 4.340 -0.002 0.000 0.213 134 R C 2.382 178.660 176.300 -0.036 0.000 1.059 134 R CA 1.091 57.156 56.100 -0.058 0.000 1.000 134 R CB -0.149 30.136 30.300 -0.025 0.000 0.910 134 R HN 0.443 nan 8.270 nan 0.000 0.455 135 I N -0.948 119.602 120.570 -0.033 0.000 2.188 135 I HA -0.067 4.102 4.170 -0.002 0.000 0.237 135 I C 1.745 177.829 176.117 -0.055 0.000 1.073 135 I CA 1.736 63.019 61.300 -0.027 0.000 1.359 135 I CB 0.048 38.063 38.000 0.026 0.000 1.083 135 I HN 0.439 nan 8.210 nan 0.000 0.412 136 G N 0.253 108.990 108.800 -0.105 0.000 3.898 136 G HA2 -0.070 3.889 3.960 -0.002 0.000 0.196 136 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.196 136 G C 0.250 175.040 174.900 -0.183 0.000 1.322 136 G CA 0.009 45.042 45.100 -0.112 0.000 0.942 136 G HN 0.461 nan 8.290 nan 0.000 0.400 137 R N -0.902 119.484 120.500 -0.191 0.000 2.741 137 R HA 0.683 5.022 4.340 -0.002 0.000 0.276 137 R C -1.444 174.781 176.300 -0.125 0.000 1.028 137 R CA -0.902 55.022 56.100 -0.293 0.000 0.865 137 R CB 0.269 30.441 30.300 -0.213 0.000 1.268 137 R HN 0.178 nan 8.270 nan 0.000 0.475 141 P HA -0.178 nan 4.420 nan 0.000 0.215 141 P C 1.281 178.443 177.300 -0.229 0.000 1.157 141 P CA 1.427 64.353 63.100 -0.289 0.000 0.863 141 P CB -0.128 31.423 31.700 -0.249 0.000 0.787 142 H N -0.417 118.473 119.070 -0.300 0.000 2.319 142 H HA -0.130 4.425 4.556 -0.002 0.000 0.299 142 H C 1.863 176.939 175.328 -0.421 0.000 1.092 142 H CA 1.182 56.983 56.048 -0.412 0.000 1.302 142 H CB -0.208 29.320 29.762 -0.389 0.000 1.373 142 H HN -0.006 nan 8.280 nan 0.000 0.497 143 A N 1.132 123.935 122.820 -0.028 0.000 1.940 143 A HA -0.216 4.103 4.320 -0.002 0.000 0.219 143 A C 2.381 180.048 177.584 0.140 0.000 1.176 143 A CA 1.677 53.795 52.037 0.134 0.000 0.631 143 A CB -0.638 18.518 19.000 0.261 0.000 0.814 143 A HN 0.511 nan 8.150 nan 0.000 0.446 144 R N -1.894 118.561 120.500 -0.075 0.000 2.153 144 R HA -0.066 4.273 4.340 -0.002 0.000 0.218 144 R C 1.836 178.049 176.300 -0.145 0.000 1.072 144 R CA 1.227 57.127 56.100 -0.333 0.000 0.990 144 R CB -0.346 29.287 30.300 -1.112 0.000 0.889 144 R HN 0.489 nan 8.270 nan 0.000 0.452 145 F N 0.495 120.240 119.950 -0.341 0.000 2.186 145 F HA -0.180 4.345 4.527 -0.002 0.000 0.299 145 F C 1.164 176.831 175.800 -0.223 0.000 1.090 145 F CA 1.275 59.052 58.000 -0.373 0.000 1.307 145 F CB -0.208 38.475 39.000 -0.528 0.000 1.019 145 F HN -0.032 nan 8.300 nan 0.000 0.489 146 Y N 0.316 120.521 120.300 -0.158 0.000 2.176 146 Y HA 0.098 4.647 4.550 -0.002 0.000 0.291 146 Y C 2.700 178.521 175.900 -0.132 0.000 1.122 146 Y CA 0.530 58.497 58.100 -0.222 0.000 1.128 146 Y CB -1.679 36.774 38.460 -0.011 0.000 1.005 146 Y HN 0.103 nan 8.280 nan 0.000 0.509 147 A N 0.292 123.264 122.820 0.254 0.000 2.032 147 A HA -0.174 4.145 4.320 -0.002 0.000 0.221 147 A C 2.471 180.244 177.584 0.316 0.000 1.165 147 A CA 1.961 54.208 52.037 0.350 0.000 0.645 147 A CB -1.100 18.287 19.000 0.644 0.000 0.807 147 A HN 0.405 nan 8.150 nan 0.000 0.453 148 A N -0.558 122.375 122.820 0.189 0.000 1.855 148 A HA -0.191 4.128 4.320 -0.002 0.000 0.215 148 A C 2.100 179.741 177.584 0.096 0.000 1.191 148 A CA 1.555 53.651 52.037 0.098 0.000 0.613 148 A CB -0.609 18.211 19.000 -0.300 0.000 0.829 148 A HN 0.643 nan 8.150 nan 0.000 0.442 149 Q N -0.555 119.085 119.800 -0.266 0.000 2.135 149 Q HA -0.129 4.210 4.340 -0.002 0.000 0.204 149 Q C 1.907 177.799 176.000 -0.180 0.000 0.981 149 Q CA 1.291 56.740 55.803 -0.589 0.000 0.856 149 Q CB -0.299 27.720 28.738 -1.198 0.000 0.902 149 Q HN 0.574 nan 8.270 nan 0.000 0.425 150 I N 0.062 120.545 120.570 -0.146 0.000 2.439 150 I HA -0.163 4.006 4.170 -0.002 0.000 0.251 150 I C 2.200 178.190 176.117 -0.211 0.000 1.139 150 I CA 0.932 62.068 61.300 -0.272 0.000 1.438 150 I CB -0.842 36.955 38.000 -0.339 0.000 1.085 150 I HN 0.061 nan 8.210 nan 0.000 0.427 151 V N 0.702 120.680 119.914 0.107 0.000 2.358 151 V HA -0.203 3.916 4.120 -0.002 0.000 0.246 151 V C 2.524 178.823 176.094 0.342 0.000 1.047 151 V CA 1.277 63.768 62.300 0.318 0.000 1.035 151 V CB -0.376 31.601 31.823 0.256 0.000 0.658 151 V HN 0.297 nan 8.190 nan 0.000 0.452 152 L N -0.527 120.933 121.223 0.396 0.000 2.109 152 L HA -0.129 4.210 4.340 -0.002 0.000 0.207 152 L C 2.603 179.776 176.870 0.505 0.000 1.086 152 L CA 1.613 56.788 54.840 0.560 0.000 0.760 152 L CB -0.579 41.961 42.059 0.801 0.000 0.910 152 L HN 0.358 nan 8.230 nan 0.000 0.437 153 T N -0.564 114.243 114.554 0.422 0.000 2.737 153 T HA -0.135 4.214 4.350 -0.002 0.000 0.265 153 T C 1.579 176.293 174.700 0.024 0.000 1.038 153 T CA 1.122 63.281 62.100 0.098 0.000 1.144 153 T CB -0.208 68.751 68.868 0.152 0.000 0.866 153 T HN 0.080 nan 8.240 nan 0.000 0.434 154 F N 1.606 121.451 119.950 -0.175 0.000 2.451 154 F HA 0.120 4.646 4.527 -0.002 0.000 0.299 154 F C 2.329 177.878 175.800 -0.418 0.000 1.101 154 F CA -0.080 57.594 58.000 -0.544 0.000 1.436 154 F CB -0.710 37.801 39.000 -0.814 0.000 1.074 154 F HN 0.320 nan 8.300 nan 0.000 0.553 155 E N -0.716 119.594 120.200 0.184 0.000 2.046 155 E HA -0.242 4.107 4.350 -0.002 0.000 0.190 155 E C 2.215 178.866 176.600 0.085 0.000 0.982 155 E CA 0.848 57.384 56.400 0.226 0.000 0.800 155 E CB -0.358 29.500 29.700 0.263 0.000 0.756 155 E HN 0.381 nan 8.360 nan 0.000 0.449 156 Y N 1.532 121.715 120.300 -0.196 0.000 2.049 156 Y HA -0.275 4.274 4.550 -0.002 0.000 0.277 156 Y C 2.082 177.804 175.900 -0.297 0.000 1.143 156 Y CA 2.049 59.937 58.100 -0.353 0.000 1.115 156 Y CB -0.503 37.373 38.460 -0.975 0.000 0.975 156 Y HN 0.006 nan 8.280 nan 0.000 0.487 157 L N -0.599 120.507 121.223 -0.194 0.000 2.013 157 L HA -0.325 4.014 4.340 -0.002 0.000 0.212 157 L C 2.511 179.256 176.870 -0.209 0.000 1.073 157 L CA 1.698 56.398 54.840 -0.233 0.000 0.753 157 L CB -0.958 41.063 42.059 -0.064 0.000 0.890 157 L HN 0.378 nan 8.230 nan 0.000 0.432 158 H N -0.764 118.193 119.070 -0.187 0.000 2.489 158 H HA -0.112 4.442 4.556 -0.002 0.000 0.293 158 H C 2.589 177.815 175.328 -0.171 0.000 1.066 158 H CA 1.304 57.255 56.048 -0.162 0.000 1.305 158 H CB -0.342 29.385 29.762 -0.058 0.000 1.386 158 H HN 0.406 nan 8.280 nan 0.000 0.551 159 S N 0.666 116.306 115.700 -0.100 0.000 2.387 159 S HA -0.062 4.407 4.470 -0.002 0.000 0.226 159 S C 1.758 176.193 174.600 -0.274 0.000 1.026 159 S CA 0.576 58.679 58.200 -0.162 0.000 0.972 159 S CB -0.453 62.641 63.200 -0.177 0.000 0.814 159 S HN 0.381 nan 8.310 nan 0.000 0.477 160 L N 1.595 122.535 121.223 -0.471 0.000 2.645 160 L HA 0.292 4.631 4.340 -0.002 0.000 0.235 160 L C -0.274 176.333 176.870 -0.438 0.000 1.150 160 L CA 0.101 54.582 54.840 -0.598 0.000 0.911 160 L CB -0.886 40.435 42.059 -1.231 0.000 1.077 160 L HN 0.191 nan 8.230 nan 0.000 0.438 161 D N 0.399 120.636 120.400 -0.270 0.000 2.835 161 D HA -0.171 4.468 4.640 -0.002 0.000 0.230 161 D C -0.200 175.996 176.300 -0.174 0.000 1.130 161 D CA 0.663 54.552 54.000 -0.184 0.000 0.738 161 D CB -1.309 39.404 40.800 -0.145 0.000 1.090 161 D HN 0.345 nan 8.370 nan 0.000 0.433 162 L N 1.169 122.294 121.223 -0.162 0.000 2.294 162 L HA 0.467 4.805 4.340 -0.002 0.000 0.283 162 L C 0.745 177.628 176.870 0.023 0.000 1.015 162 L CA -0.697 54.096 54.840 -0.079 0.000 0.831 162 L CB 1.354 43.351 42.059 -0.102 0.000 1.217 162 L HN -0.064 nan 8.230 nan 0.000 0.420 163 I N 2.384 122.961 120.570 0.013 0.000 2.472 163 I HA 0.051 4.220 4.170 -0.002 0.000 0.290 163 I C 0.408 176.549 176.117 0.040 0.000 1.016 163 I CA -0.262 61.041 61.300 0.006 0.000 1.348 163 I CB 1.155 39.132 38.000 -0.038 0.000 1.417 163 I HN 0.578 nan 8.210 nan 0.000 0.521 164 Y N 5.667 125.857 120.300 -0.183 0.000 2.190 164 Y HA 0.030 4.579 4.550 -0.002 0.000 0.290 164 Y C 1.493 177.350 175.900 -0.072 0.000 1.115 164 Y CA 0.835 58.819 58.100 -0.193 0.000 1.107 164 Y CB 0.167 38.456 38.460 -0.285 0.000 1.033 164 Y HN 0.552 nan 8.280 nan 0.000 0.502 165 R N -0.444 119.925 120.500 -0.218 0.000 3.994 165 R HA -0.230 4.109 4.340 -0.002 0.000 0.403 165 R C -0.456 175.730 176.300 -0.190 0.000 1.126 165 R CA 1.095 57.106 56.100 -0.148 0.000 1.143 165 R CB -2.168 28.105 30.300 -0.044 0.000 1.695 165 R HN 0.361 nan 8.270 nan 0.000 0.555 166 D N 0.385 120.425 120.400 -0.601 0.000 2.740 166 D HA 0.177 4.816 4.640 -0.002 0.000 0.301 166 D C -0.689 175.565 176.300 -0.078 0.000 1.408 166 D CA -0.438 53.367 54.000 -0.325 0.000 0.808 166 D CB 0.373 40.936 40.800 -0.396 0.000 1.128 166 D HN 0.064 nan 8.370 nan 0.000 0.465 167 L N 2.168 123.511 121.223 0.200 0.000 2.462 167 L HA 0.278 4.617 4.340 -0.002 0.000 0.272 167 L C -0.163 176.513 176.870 -0.323 0.000 1.166 167 L CA 0.792 55.780 54.840 0.246 0.000 0.880 167 L CB -0.108 42.190 42.059 0.397 0.000 1.142 167 L HN 0.137 nan 8.230 nan 0.000 0.473 168 K N 2.713 122.917 120.400 -0.328 0.000 2.660 168 K HA 0.391 4.710 4.320 -0.002 0.000 0.285 168 K C -2.791 173.725 176.600 -0.141 0.000 0.997 168 K CA -1.310 54.629 56.287 -0.580 0.000 0.861 168 K CB 0.516 32.729 32.500 -0.478 0.000 1.469 168 K HN 0.022 nan 8.250 nan 0.000 0.395 169 P HA -0.219 nan 4.420 nan 0.000 0.219 169 P C 0.765 178.147 177.300 0.137 0.000 1.146 169 P CA 1.211 64.390 63.100 0.131 0.000 0.808 169 P CB 0.213 32.067 31.700 0.257 0.000 0.779 170 E N -0.689 119.563 120.200 0.086 0.000 2.347 170 E HA -0.130 4.219 4.350 -0.002 0.000 0.196 170 E C 0.995 177.592 176.600 -0.006 0.000 1.008 170 E CA 0.590 57.010 56.400 0.034 0.000 0.852 170 E CB -0.252 29.374 29.700 -0.123 0.000 0.783 170 E HN 0.111 nan 8.360 nan 0.000 0.505 171 N N 0.011 118.708 118.700 -0.004 0.000 2.280 171 N HA 0.104 4.843 4.740 -0.002 0.000 0.192 171 N C -0.564 174.964 175.510 0.029 0.000 1.109 171 N CA 0.272 53.328 53.050 0.010 0.000 0.855 171 N CB 0.549 39.068 38.487 0.053 0.000 0.974 171 N HN 0.138 nan 8.380 nan 0.000 0.482 172 L N 1.529 122.764 121.223 0.020 0.000 2.301 172 L HA 0.394 4.733 4.340 -0.002 0.000 0.278 172 L C -0.200 176.675 176.870 0.008 0.000 1.022 172 L CA -0.356 54.479 54.840 -0.007 0.000 0.854 172 L CB 0.884 42.914 42.059 -0.049 0.000 1.226 172 L HN -0.173 nan 8.230 nan 0.000 0.429 173 M N 3.734 123.347 119.600 0.021 0.000 2.291 173 M HA 0.423 4.902 4.480 -0.002 0.000 0.324 173 M C -0.237 176.072 176.300 0.015 0.000 1.148 173 M CA -0.458 54.866 55.300 0.040 0.000 1.104 173 M CB 1.949 34.575 32.600 0.043 0.000 1.483 173 M HN 0.268 nan 8.290 nan 0.000 0.467 174 I N 2.508 123.101 120.570 0.039 0.000 2.354 174 I HA 0.172 4.340 4.170 -0.002 0.000 0.286 174 I C 0.033 176.155 176.117 0.007 0.000 1.007 174 I CA -0.869 60.440 61.300 0.014 0.000 1.167 174 I CB 0.636 38.639 38.000 0.005 0.000 1.320 174 I HN 0.615 nan 8.210 nan 0.000 0.458 175 D N 5.570 125.985 120.400 0.025 0.000 2.414 175 D HA 0.057 4.696 4.640 -0.002 0.000 0.259 175 D C 0.567 176.853 176.300 -0.024 0.000 1.269 175 D CA -0.210 53.786 54.000 -0.007 0.000 1.028 175 D CB 0.718 41.529 40.800 0.018 0.000 1.093 175 D HN 0.429 nan 8.370 nan 0.000 0.545 176 Q N -1.316 118.455 119.800 -0.049 0.000 2.472 176 Q HA -0.054 4.285 4.340 -0.002 0.000 0.208 176 Q C 0.706 176.677 176.000 -0.047 0.000 0.958 176 Q CA 0.685 56.445 55.803 -0.071 0.000 0.932 176 Q CB 0.017 28.706 28.738 -0.083 0.000 1.007 176 Q HN 0.533 nan 8.270 nan 0.000 0.508 177 Q N -1.036 118.772 119.800 0.013 0.000 2.188 177 Q HA 0.220 4.559 4.340 -0.002 0.000 0.212 177 Q C 0.804 176.921 176.000 0.195 0.000 0.846 177 Q CA 0.409 56.252 55.803 0.067 0.000 0.989 177 Q CB 1.051 29.818 28.738 0.048 0.000 1.114 177 Q HN 0.416 nan 8.270 nan 0.000 0.488 178 G N -0.468 108.400 108.800 0.113 0.000 2.205 178 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.261 178 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.261 178 G C -0.203 174.874 174.900 0.296 0.000 0.980 178 G CA -0.117 45.050 45.100 0.113 0.000 0.632 178 G HN 0.319 nan 8.290 nan 0.000 0.533 179 Y N -0.033 120.371 120.300 0.173 0.000 2.326 179 Y HA 0.666 5.215 4.550 -0.002 0.000 0.324 179 Y C 1.343 177.269 175.900 0.042 0.000 1.291 179 Y CA -0.691 57.501 58.100 0.153 0.000 1.348 179 Y CB 0.616 39.158 38.460 0.137 0.000 1.294 179 Y HN 0.134 nan 8.280 nan 0.000 0.525 180 I N 2.366 122.981 120.570 0.076 0.000 2.396 180 I HA 0.229 4.398 4.170 -0.002 0.000 0.292 180 I C -0.714 175.473 176.117 0.116 0.000 0.999 180 I CA -0.512 60.775 61.300 -0.021 0.000 1.310 180 I CB 0.707 38.593 38.000 -0.190 0.000 1.404 180 I HN 0.405 nan 8.210 nan 0.000 0.496 181 K N 6.013 126.463 120.400 0.084 0.000 2.450 181 K HA 0.468 4.787 4.320 -0.002 0.000 0.257 181 K C -1.120 175.533 176.600 0.088 0.000 0.953 181 K CA -0.778 55.581 56.287 0.120 0.000 0.844 181 K CB 2.174 34.736 32.500 0.103 0.000 1.103 181 K HN 0.245 nan 8.250 nan 0.000 0.429 182 V N 2.488 122.463 119.914 0.102 0.000 2.572 182 V HA 0.105 4.224 4.120 -0.002 0.000 0.291 182 V C 0.609 176.807 176.094 0.174 0.000 1.039 182 V CA 0.097 62.433 62.300 0.060 0.000 1.055 182 V CB 1.080 32.867 31.823 -0.061 0.000 0.969 182 V HN 0.832 nan 8.190 nan 0.000 0.482 183 T N 2.590 117.240 114.554 0.160 0.000 2.888 183 T HA 0.461 4.810 4.350 -0.002 0.000 0.288 183 T C -0.779 174.054 174.700 0.220 0.000 1.063 183 T CA -0.274 61.956 62.100 0.217 0.000 1.010 183 T CB 1.278 70.220 68.868 0.124 0.000 1.214 183 T HN 0.917 nan 8.240 nan 0.000 0.533 184 D N 0.496 121.036 120.400 0.234 0.000 4.693 184 D HA -0.158 4.481 4.640 -0.002 0.000 0.242 184 D C -0.631 175.721 176.300 0.087 0.000 1.084 184 D CA 0.504 54.587 54.000 0.139 0.000 1.227 184 D CB -0.925 39.857 40.800 -0.030 0.000 0.779 184 D HN 0.527 nan 8.370 nan 0.000 0.380 185 F N 0.899 120.915 119.950 0.109 0.000 2.647 185 F HA 0.302 4.827 4.527 -0.002 0.000 0.300 185 F C 2.156 177.991 175.800 0.058 0.000 1.106 185 F CA 0.179 58.260 58.000 0.135 0.000 1.313 185 F CB 0.774 39.896 39.000 0.203 0.000 1.007 185 F HN 0.424 nan 8.300 nan 0.000 0.536 186 G N 0.085 108.894 108.800 0.014 0.000 2.442 186 G HA2 -0.262 3.696 3.960 -0.002 0.000 0.219 186 G HA3 -0.262 3.696 3.960 -0.002 0.000 0.219 186 G C 1.202 176.109 174.900 0.012 0.000 1.141 186 G CA 0.866 45.917 45.100 -0.081 0.000 0.763 186 G HN 0.270 nan 8.290 nan 0.000 0.554 187 F N 1.307 121.252 119.950 -0.008 0.000 2.695 187 F HA 0.570 5.096 4.527 -0.002 0.000 0.303 187 F C 1.571 177.373 175.800 0.003 0.000 1.091 187 F CA -1.220 56.773 58.000 -0.012 0.000 1.300 187 F CB -0.422 38.514 39.000 -0.106 0.000 1.071 187 F HN 0.136 nan 8.300 nan 0.000 0.578 188 A N 1.345 124.273 122.820 0.180 0.000 2.511 188 A HA 0.321 4.640 4.320 -0.002 0.000 0.242 188 A C 0.453 178.180 177.584 0.239 0.000 1.069 188 A CA 0.064 52.220 52.037 0.198 0.000 0.763 188 A CB 0.136 19.366 19.000 0.383 0.000 1.001 188 A HN 0.241 nan 8.150 nan 0.000 0.498 189 K N 1.296 121.798 120.400 0.171 0.000 2.427 189 K HA 0.388 4.707 4.320 -0.002 0.000 0.252 189 K C -0.701 175.951 176.600 0.086 0.000 0.931 189 K CA -0.827 55.549 56.287 0.147 0.000 0.793 189 K CB 1.643 34.204 32.500 0.103 0.000 1.211 189 K HN 0.728 nan 8.250 nan 0.000 0.426 190 R N 3.027 123.587 120.500 0.101 0.000 2.248 190 R HA 0.240 4.578 4.340 -0.002 0.000 0.337 190 R C -1.178 175.133 176.300 0.018 0.000 1.106 190 R CA -0.242 55.862 56.100 0.008 0.000 0.959 190 R CB 0.084 30.369 30.300 -0.025 0.000 1.075 190 R HN 0.281 nan 8.270 nan 0.000 0.480 191 V N 1.531 121.420 119.914 -0.042 0.000 2.686 191 V HA 0.533 4.652 4.120 -0.002 0.000 0.306 191 V C 0.783 176.824 176.094 -0.088 0.000 1.065 191 V CA -0.589 61.674 62.300 -0.061 0.000 0.894 191 V CB 1.056 32.809 31.823 -0.116 0.000 1.004 191 V HN 0.658 nan 8.190 nan 0.000 0.424 192 K N 2.900 123.259 120.400 -0.067 0.000 2.044 192 K HA 0.418 4.736 4.320 -0.002 0.000 0.204 192 K C 1.378 177.922 176.600 -0.093 0.000 1.049 192 K CA 1.298 57.543 56.287 -0.070 0.000 0.945 192 K CB -0.664 31.813 32.500 -0.038 0.000 0.724 192 K HN 1.152 nan 8.250 nan 0.000 0.440 193 G N 0.094 108.833 108.800 -0.101 0.000 3.372 193 G HA2 0.373 4.332 3.960 -0.002 0.000 0.178 193 G HA3 0.373 4.332 3.960 -0.002 0.000 0.178 193 G C 0.164 174.929 174.900 -0.226 0.000 1.817 193 G CA -0.371 44.651 45.100 -0.130 0.000 0.996 193 G HN 0.349 nan 8.290 nan 0.000 0.559 194 R N -1.196 119.110 120.500 -0.323 0.000 2.782 194 R HA 0.681 5.020 4.340 -0.002 0.000 0.258 194 R C -0.862 174.917 176.300 -0.868 0.000 1.055 194 R CA -0.272 55.471 56.100 -0.594 0.000 1.065 194 R CB 1.663 31.567 30.300 -0.660 0.000 1.172 194 R HN 0.494 nan 8.270 nan 0.000 0.510 195 T N -0.633 113.166 114.554 -1.257 0.000 2.739 195 T HA 0.553 4.902 4.350 -0.002 0.000 0.303 195 T C -1.607 172.258 174.700 -1.391 0.000 1.389 195 T CA -0.581 60.834 62.100 -1.141 0.000 1.001 195 T CB 0.975 69.488 68.868 -0.592 0.000 1.436 195 T HN 0.436 nan 8.240 nan 0.000 0.500 199 C N 1.606 120.755 119.300 -0.253 0.000 3.288 199 C HA 1.042 5.501 4.460 -0.002 0.000 0.318 199 C C 0.363 175.072 174.990 -0.469 0.000 1.356 199 C CA 0.171 58.874 59.018 -0.524 0.000 1.359 199 C CB 1.101 28.303 27.740 -0.896 0.000 1.688 199 C HN 1.799 nan 8.230 nan 0.000 0.467 200 G N 0.978 109.465 108.800 -0.522 0.000 2.541 200 G HA2 0.360 4.319 3.960 -0.002 0.000 0.686 200 G HA3 0.360 4.319 3.960 -0.002 0.000 0.686 200 G C -0.712 174.237 174.900 0.081 0.000 1.286 200 G CA -0.337 44.724 45.100 -0.066 0.000 0.894 200 G HN 1.614 nan 8.290 nan 0.000 0.575 201 T N 2.571 117.232 114.554 0.179 0.000 2.834 201 T HA 0.441 4.790 4.350 -0.002 0.000 0.298 201 T C -1.128 173.727 174.700 0.259 0.000 0.966 201 T CA -0.174 62.064 62.100 0.231 0.000 1.141 201 T CB 1.579 70.606 68.868 0.265 0.000 0.905 201 T HN 0.349 nan 8.240 nan 0.000 0.535 202 P HA -0.120 nan 4.420 nan 0.000 0.215 202 P C 1.313 178.763 177.300 0.251 0.000 1.157 202 P CA 0.980 64.246 63.100 0.276 0.000 0.874 202 P CB 0.148 32.051 31.700 0.338 0.000 0.790 203 E N -1.727 118.652 120.200 0.299 0.000 2.171 203 E HA -0.205 4.144 4.350 -0.002 0.000 0.197 203 E C 1.501 178.162 176.600 0.102 0.000 0.997 203 E CA 1.288 57.835 56.400 0.244 0.000 0.810 203 E CB -0.955 28.902 29.700 0.261 0.000 0.738 203 E HN 0.482 nan 8.360 nan 0.000 0.467 204 Y N -0.218 120.238 120.300 0.259 0.000 2.482 204 Y HA 0.181 4.730 4.550 -0.002 0.000 0.270 204 Y C 0.414 176.449 175.900 0.225 0.000 1.152 204 Y CA -0.307 57.965 58.100 0.288 0.000 1.292 204 Y CB 0.262 38.863 38.460 0.236 0.000 1.070 204 Y HN -0.094 nan 8.280 nan 0.000 0.528 205 L N 0.641 121.943 121.223 0.131 0.000 2.416 205 L HA 0.302 4.641 4.340 -0.002 0.000 0.272 205 L C 0.659 177.253 176.870 -0.461 0.000 1.161 205 L CA -0.609 54.135 54.840 -0.160 0.000 0.845 205 L CB 0.477 42.355 42.059 -0.301 0.000 1.119 205 L HN 0.058 nan 8.230 nan 0.000 0.464 206 A N 5.742 128.150 122.820 -0.686 0.000 2.287 206 A HA 0.479 4.797 4.320 -0.002 0.000 0.273 206 A C -1.548 175.446 177.584 -0.983 0.000 1.091 206 A CA -1.196 50.070 52.037 -1.284 0.000 0.817 206 A CB 0.113 18.689 19.000 -0.707 0.000 1.069 206 A HN 0.631 nan 8.150 nan 0.000 0.492 207 P HA -0.153 nan 4.420 nan 0.000 0.217 207 P C 1.033 178.066 177.300 -0.444 0.000 1.154 207 P CA 1.457 64.151 63.100 -0.677 0.000 0.841 207 P CB -0.026 31.323 31.700 -0.586 0.000 0.788 208 E N 0.709 120.692 120.200 -0.362 0.000 2.265 208 E HA -0.147 4.202 4.350 -0.002 0.000 0.196 208 E C 2.055 178.529 176.600 -0.210 0.000 0.996 208 E CA 0.912 57.185 56.400 -0.211 0.000 0.832 208 E CB -1.102 28.528 29.700 -0.117 0.000 0.756 208 E HN 0.303 nan 8.360 nan 0.000 0.491 209 I N 0.855 121.174 120.570 -0.418 0.000 2.202 209 I HA -0.232 3.937 4.170 -0.002 0.000 0.242 209 I C 2.577 178.502 176.117 -0.320 0.000 1.091 209 I CA 1.035 62.049 61.300 -0.478 0.000 1.368 209 I CB -0.228 37.313 38.000 -0.765 0.000 1.058 209 I HN 0.028 nan 8.210 nan 0.000 0.410 210 I N 0.421 120.747 120.570 -0.407 0.000 2.315 210 I HA -0.244 3.925 4.170 -0.002 0.000 0.248 210 I C 1.953 177.940 176.117 -0.216 0.000 1.117 210 I CA 1.292 62.351 61.300 -0.402 0.000 1.404 210 I CB -0.185 37.488 38.000 -0.545 0.000 1.071 210 I HN 0.146 nan 8.210 nan 0.000 0.419 211 L N 0.071 121.189 121.223 -0.175 0.000 2.650 211 L HA 0.043 4.382 4.340 -0.002 0.000 0.235 211 L C 1.204 178.056 176.870 -0.030 0.000 1.149 211 L CA 0.191 54.976 54.840 -0.092 0.000 0.887 211 L CB -0.477 41.529 42.059 -0.088 0.000 1.021 211 L HN 0.154 nan 8.230 nan 0.000 0.441 212 S N -1.276 114.416 115.700 -0.013 0.000 3.445 212 S HA -0.271 4.198 4.470 -0.002 0.000 0.319 212 S C 0.897 175.587 174.600 0.150 0.000 1.209 212 S CA 1.309 59.554 58.200 0.076 0.000 0.934 212 S CB -1.537 61.690 63.200 0.045 0.000 0.999 212 S HN 0.679 nan 8.310 nan 0.000 0.582 213 K N 0.980 121.456 120.400 0.126 0.000 2.132 213 K HA 0.671 4.990 4.320 -0.002 0.000 0.240 213 K C 0.976 177.736 176.600 0.267 0.000 1.036 213 K CA 0.113 56.513 56.287 0.188 0.000 0.888 213 K CB -0.372 32.183 32.500 0.093 0.000 1.071 213 K HN 0.695 nan 8.250 nan 0.000 0.502 214 G N -1.075 107.859 108.800 0.223 0.000 2.712 214 G HA2 0.470 4.429 3.960 -0.002 0.000 0.258 214 G HA3 0.470 4.429 3.960 -0.002 0.000 0.258 214 G C -0.137 174.622 174.900 -0.236 0.000 1.241 214 G CA 0.752 45.547 45.100 -0.508 0.000 0.923 214 G HN 1.614 nan 8.290 nan 0.000 0.548 215 Y N -2.511 117.513 120.300 -0.459 0.000 2.779 215 Y HA 0.562 5.111 4.550 -0.002 0.000 0.340 215 Y C -0.652 175.062 175.900 -0.310 0.000 1.252 215 Y CA -1.168 56.756 58.100 -0.293 0.000 1.072 215 Y CB 0.774 39.095 38.460 -0.232 0.000 1.343 215 Y HN 0.900 nan 8.280 nan 0.000 0.450 216 N N -1.048 117.630 118.700 -0.036 0.000 3.278 216 N HA 0.381 5.120 4.740 -0.002 0.000 0.307 216 N C -0.225 175.239 175.510 -0.077 0.000 1.551 216 N CA -1.129 51.835 53.050 -0.144 0.000 0.794 216 N CB 1.592 39.990 38.487 -0.149 0.000 1.770 216 N HN 0.606 nan 8.380 nan 0.000 0.612 217 K N -0.720 119.557 120.400 -0.206 0.000 2.184 217 K HA -0.318 4.001 4.320 -0.002 0.000 0.210 217 K C 1.804 178.213 176.600 -0.318 0.000 1.048 217 K CA 2.162 58.195 56.287 -0.423 0.000 0.931 217 K CB -0.676 31.494 32.500 -0.549 0.000 0.718 217 K HN 0.583 nan 8.250 nan 0.000 0.465 218 A N 1.165 123.954 122.820 -0.052 0.000 2.125 218 A HA -0.118 4.200 4.320 -0.002 0.000 0.219 218 A C 2.284 179.960 177.584 0.154 0.000 1.156 218 A CA 1.622 53.756 52.037 0.162 0.000 0.671 218 A CB -0.730 18.385 19.000 0.191 0.000 0.794 218 A HN 0.267 nan 8.150 nan 0.000 0.459 219 V N -2.397 117.540 119.914 0.038 0.000 2.626 219 V HA -0.171 3.948 4.120 -0.002 0.000 0.252 219 V C 1.551 177.695 176.094 0.084 0.000 1.067 219 V CA 2.263 64.575 62.300 0.021 0.000 1.081 219 V CB -0.764 30.967 31.823 -0.152 0.000 0.686 219 V HN 0.349 nan 8.190 nan 0.000 0.468 220 D N -0.350 120.000 120.400 -0.083 0.000 2.312 220 D HA -0.063 4.576 4.640 -0.002 0.000 0.211 220 D C 1.670 178.042 176.300 0.119 0.000 0.964 220 D CA 1.338 55.221 54.000 -0.193 0.000 0.877 220 D CB -0.204 40.076 40.800 -0.867 0.000 0.924 220 D HN 0.763 nan 8.370 nan 0.000 0.515 221 W N -0.378 121.153 121.300 0.385 0.000 2.588 221 W HA 0.056 4.715 4.660 -0.002 0.000 0.277 221 W C 2.270 179.010 176.519 0.368 0.000 1.221 221 W CA -0.665 56.918 57.345 0.396 0.000 1.355 221 W CB -0.478 29.174 29.460 0.320 0.000 1.083 221 W HN -0.028 nan 8.180 nan 0.000 0.581 222 W N 2.004 123.534 121.300 0.382 0.000 2.318 222 W HA -0.320 4.339 4.660 -0.002 0.000 0.313 222 W C 2.015 178.711 176.519 0.295 0.000 1.221 222 W CA 2.975 60.481 57.345 0.270 0.000 1.266 222 W CB -0.970 28.583 29.460 0.155 0.000 1.150 222 W HN -0.073 nan 8.180 nan 0.000 0.496 223 A N 0.930 124.128 122.820 0.631 0.000 1.883 223 A HA -0.240 4.079 4.320 -0.002 0.000 0.217 223 A C 2.008 179.910 177.584 0.530 0.000 1.186 223 A CA 2.000 54.412 52.037 0.625 0.000 0.624 223 A CB -1.341 18.005 19.000 0.576 0.000 0.822 223 A HN 0.361 nan 8.150 nan 0.000 0.444 224 L N 0.371 121.907 121.223 0.521 0.000 2.013 224 L HA -0.139 4.199 4.340 -0.002 0.000 0.212 224 L C 2.371 179.436 176.870 0.324 0.000 1.073 224 L CA 2.607 57.709 54.840 0.437 0.000 0.753 224 L CB -1.252 41.135 42.059 0.546 0.000 0.890 224 L HN 0.312 nan 8.230 nan 0.000 0.432 225 G N -1.298 107.642 108.800 0.233 0.000 2.442 225 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.219 225 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.219 225 G C 1.541 176.466 174.900 0.043 0.000 1.141 225 G CA 1.095 46.245 45.100 0.083 0.000 0.763 225 G HN 0.374 nan 8.290 nan 0.000 0.554 226 V N 0.661 120.563 119.914 -0.019 0.000 2.343 226 V HA -0.137 3.982 4.120 -0.002 0.000 0.247 226 V C 2.672 178.846 176.094 0.134 0.000 1.051 226 V CA 1.644 63.886 62.300 -0.097 0.000 1.036 226 V CB -0.478 31.159 31.823 -0.310 0.000 0.654 226 V HN 0.361 nan 8.190 nan 0.000 0.451 227 L N -0.158 121.305 121.223 0.399 0.000 2.017 227 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 227 L C 2.175 179.221 176.870 0.295 0.000 1.073 227 L CA 1.889 56.997 54.840 0.447 0.000 0.745 227 L CB -0.427 41.873 42.059 0.402 0.000 0.894 227 L HN 0.200 nan 8.230 nan 0.000 0.432 228 I N -1.786 118.931 120.570 0.244 0.000 2.179 228 I HA -0.343 3.825 4.170 -0.002 0.000 0.242 228 I C 2.331 178.532 176.117 0.140 0.000 1.088 228 I CA 1.576 62.972 61.300 0.159 0.000 1.357 228 I CB -0.434 37.597 38.000 0.052 0.000 1.051 228 I HN 0.330 nan 8.210 nan 0.000 0.409 229 Y N 1.523 121.860 120.300 0.062 0.000 2.097 229 Y HA -0.345 4.204 4.550 -0.002 0.000 0.282 229 Y C 2.613 178.564 175.900 0.085 0.000 1.152 229 Y CA 2.263 60.441 58.100 0.130 0.000 1.136 229 Y CB -0.332 38.137 38.460 0.015 0.000 0.975 229 Y HN 0.193 nan 8.280 nan 0.000 0.498 230 E N -0.649 119.756 120.200 0.341 0.000 2.150 230 E HA -0.211 4.138 4.350 -0.002 0.000 0.193 230 E C 2.193 178.810 176.600 0.029 0.000 0.985 230 E CA 1.223 57.738 56.400 0.191 0.000 0.814 230 E CB -0.154 29.661 29.700 0.191 0.000 0.752 230 E HN 0.531 nan 8.360 nan 0.000 0.466 231 M N 0.053 119.694 119.600 0.067 0.000 2.077 231 M HA -0.123 4.356 4.480 -0.002 0.000 0.261 231 M C 2.480 178.719 176.300 -0.101 0.000 1.070 231 M CA 1.578 56.866 55.300 -0.020 0.000 1.125 231 M CB -0.201 32.530 32.600 0.219 0.000 1.339 231 M HN 0.211 nan 8.290 nan 0.000 0.409 232 A N -0.259 122.546 122.820 -0.024 0.000 1.969 232 A HA 0.039 4.358 4.320 -0.002 0.000 0.218 232 A C 2.145 179.711 177.584 -0.031 0.000 1.169 232 A CA 1.889 53.866 52.037 -0.099 0.000 0.635 232 A CB -0.586 18.205 19.000 -0.350 0.000 0.810 232 A HN 0.538 nan 8.150 nan 0.000 0.445 233 A N -2.959 119.853 122.820 -0.014 0.000 2.085 233 A HA 0.452 4.771 4.320 -0.002 0.000 0.208 233 A C 1.900 179.186 177.584 -0.496 0.000 1.191 233 A CA 1.157 53.126 52.037 -0.113 0.000 0.799 233 A CB -0.273 18.481 19.000 -0.410 0.000 0.877 233 A HN 1.769 nan 8.150 nan 0.000 0.473 234 G N -2.015 106.536 108.800 -0.415 0.000 2.234 234 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.235 234 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.235 234 G C 0.078 174.809 174.900 -0.281 0.000 0.997 234 G CA 0.569 45.440 45.100 -0.381 0.000 0.623 234 G HN 1.436 nan 8.290 nan 0.000 0.514 235 Y N -1.273 119.035 120.300 0.014 0.000 2.571 235 Y HA 0.775 5.323 4.550 -0.002 0.000 0.341 235 Y C -2.821 173.101 175.900 0.036 0.000 1.076 235 Y CA -3.233 54.845 58.100 -0.037 0.000 1.029 235 Y CB 0.627 39.038 38.460 -0.083 0.000 1.308 235 Y HN 0.069 nan 8.280 nan 0.000 0.461 236 P HA 0.169 nan 4.420 nan 0.000 0.274 236 P C -2.243 174.903 177.300 -0.257 0.000 1.231 236 P CA -1.526 61.534 63.100 -0.067 0.000 0.790 236 P CB 1.492 33.144 31.700 -0.081 0.000 0.951 237 P HA 0.014 nan 4.420 nan 0.000 0.222 237 P C -0.180 176.549 177.300 -0.952 0.000 1.153 237 P CA 1.198 63.471 63.100 -1.378 0.000 0.798 237 P CB 0.071 30.453 31.700 -2.196 0.000 0.796 238 F N 0.049 119.893 119.950 -0.177 0.000 2.382 238 F HA 0.512 5.038 4.527 -0.002 0.000 0.361 238 F C -0.014 175.874 175.800 0.147 0.000 1.109 238 F CA -0.993 56.997 58.000 -0.017 0.000 1.031 238 F CB 0.792 39.802 39.000 0.017 0.000 1.234 238 F HN -0.233 nan 8.300 nan 0.000 0.445 239 F N 1.723 121.720 119.950 0.079 0.000 2.601 239 F HA 0.857 5.383 4.527 -0.002 0.000 0.309 239 F C -0.873 174.947 175.800 0.033 0.000 1.089 239 F CA -0.640 57.393 58.000 0.055 0.000 0.940 239 F CB 1.591 40.606 39.000 0.026 0.000 1.273 239 F HN 0.600 nan 8.300 nan 0.000 0.450 240 A N 3.189 125.624 122.820 -0.642 0.000 2.581 240 A HA 0.407 4.726 4.320 -0.002 0.000 0.290 240 A C -0.876 176.299 177.584 -0.682 0.000 1.119 240 A CA -0.587 51.166 52.037 -0.474 0.000 0.670 240 A CB 1.090 19.954 19.000 -0.227 0.000 1.280 240 A HN 0.626 nan 8.150 nan 0.000 0.425 241 D N 0.374 120.554 120.400 -0.368 0.000 2.347 241 D HA 0.087 4.726 4.640 -0.002 0.000 0.215 241 D C -0.078 176.086 176.300 -0.226 0.000 0.976 241 D CA 1.270 55.103 54.000 -0.279 0.000 0.884 241 D CB 0.325 41.039 40.800 -0.145 0.000 0.915 241 D HN 0.371 nan 8.370 nan 0.000 0.526 242 Q N -0.699 118.969 119.800 -0.220 0.000 2.375 242 Q HA 0.278 4.617 4.340 -0.002 0.000 0.271 242 Q C -1.977 173.901 176.000 -0.202 0.000 1.074 242 Q CA -1.880 53.816 55.803 -0.179 0.000 0.808 242 Q CB 2.049 30.701 28.738 -0.144 0.000 1.327 242 Q HN -0.140 nan 8.270 nan 0.000 0.441 243 P HA -0.115 nan 4.420 nan 0.000 0.215 243 P C 1.305 178.325 177.300 -0.466 0.000 1.153 243 P CA 0.791 63.712 63.100 -0.298 0.000 0.853 243 P CB 0.266 31.758 31.700 -0.347 0.000 0.788 244 I N -0.633 119.676 120.570 -0.435 0.000 2.493 244 I HA -0.192 3.977 4.170 -0.002 0.000 0.254 244 I C 1.969 178.004 176.117 -0.136 0.000 1.160 244 I CA 1.562 62.646 61.300 -0.360 0.000 1.445 244 I CB -0.636 37.221 38.000 -0.237 0.000 1.086 244 I HN -0.072 nan 8.210 nan 0.000 0.433 245 Q N -0.146 119.578 119.800 -0.127 0.000 2.230 245 Q HA -0.092 4.247 4.340 -0.002 0.000 0.202 245 Q C 2.268 178.253 176.000 -0.024 0.000 0.963 245 Q CA 1.460 57.221 55.803 -0.071 0.000 0.866 245 Q CB -0.013 28.669 28.738 -0.093 0.000 0.931 245 Q HN 0.541 nan 8.270 nan 0.000 0.452 246 I N -0.429 120.131 120.570 -0.016 0.000 2.353 246 I HA -0.245 3.924 4.170 -0.002 0.000 0.248 246 I C 1.725 177.932 176.117 0.149 0.000 1.119 246 I CA 0.841 62.195 61.300 0.089 0.000 1.417 246 I CB -0.229 37.846 38.000 0.125 0.000 1.078 246 I HN 0.136 nan 8.210 nan 0.000 0.421 247 Y N 1.564 121.816 120.300 -0.080 0.000 2.181 247 Y HA -0.255 4.293 4.550 -0.002 0.000 0.288 247 Y C 2.993 178.814 175.900 -0.132 0.000 1.146 247 Y CA 1.393 59.423 58.100 -0.117 0.000 1.164 247 Y CB -1.341 37.060 38.460 -0.097 0.000 0.982 247 Y HN 0.318 nan 8.280 nan 0.000 0.515 248 E N 0.797 121.039 120.200 0.070 0.000 2.106 248 E HA -0.192 4.157 4.350 -0.002 0.000 0.192 248 E C 1.997 178.581 176.600 -0.027 0.000 0.984 248 E CA 1.717 58.121 56.400 0.007 0.000 0.806 248 E CB -0.673 29.028 29.700 0.002 0.000 0.750 248 E HN 0.588 nan 8.360 nan 0.000 0.458 249 K N -0.540 119.850 120.400 -0.016 0.000 2.062 249 K HA 0.127 4.446 4.320 -0.002 0.000 0.205 249 K C 2.314 178.789 176.600 -0.209 0.000 1.051 249 K CA 1.167 57.459 56.287 0.009 0.000 0.941 249 K CB -0.166 32.443 32.500 0.181 0.000 0.719 249 K HN 0.365 nan 8.250 nan 0.000 0.440 250 I N 1.214 121.493 120.570 -0.486 0.000 2.226 250 I HA -0.266 3.903 4.170 -0.002 0.000 0.245 250 I C 2.660 178.521 176.117 -0.427 0.000 1.100 250 I CA 1.280 62.090 61.300 -0.816 0.000 1.374 250 I CB -0.618 36.974 38.000 -0.679 0.000 1.057 250 I HN 0.074 nan 8.210 nan 0.000 0.413 251 V N 0.006 119.753 119.914 -0.278 0.000 2.343 251 V HA -0.271 3.848 4.120 -0.002 0.000 0.247 251 V C 2.553 178.586 176.094 -0.101 0.000 1.051 251 V CA 2.877 65.067 62.300 -0.183 0.000 1.036 251 V CB -1.220 nan 31.823 nan 0.000 0.654 251 V HN 0.474 nan 8.190 nan 0.000 0.451 252 S N -0.010 115.650 115.700 -0.067 0.000 2.561 252 S HA 0.347 4.816 4.470 -0.002 0.000 0.225 252 S C 1.937 176.560 174.600 0.039 0.000 0.977 252 S CA 1.210 59.405 58.200 -0.009 0.000 0.926 252 S CB -0.588 nan 63.200 nan 0.000 0.769 252 S HN 2.168 nan 8.310 nan 0.000 0.533 253 G N -0.404 108.430 108.800 0.057 0.000 2.296 253 G HA2 0.003 3.962 3.960 -0.002 0.000 0.282 253 G HA3 0.003 3.962 3.960 -0.002 0.000 0.282 253 G C 0.212 175.238 174.900 0.211 0.000 1.014 253 G CA 0.999 46.206 45.100 0.178 0.000 0.812 253 G HN 1.395 nan 8.290 nan 0.000 0.508 254 K N -0.188 120.333 120.400 0.203 0.000 2.316 254 K HA 0.780 5.099 4.320 -0.002 0.000 0.267 254 K C -0.165 176.447 176.600 0.021 0.000 1.025 254 K CA -0.046 56.296 56.287 0.092 0.000 0.896 254 K CB 1.756 34.286 32.500 0.050 0.000 1.124 254 K HN 1.029 nan 8.250 nan 0.000 0.451 255 V N 1.050 120.881 119.914 -0.139 0.000 2.448 255 V HA 0.810 4.929 4.120 -0.002 0.000 0.295 255 V C 0.536 176.331 176.094 -0.498 0.000 1.025 255 V CA -1.109 60.938 62.300 -0.421 0.000 0.859 255 V CB 1.255 32.706 31.823 -0.619 0.000 0.988 255 V HN 0.923 nan 8.190 nan 0.000 0.431 256 R N 3.870 124.122 120.500 -0.414 0.000 2.280 256 R HA 0.624 4.963 4.340 -0.002 0.000 0.326 256 R C -0.576 175.519 176.300 -0.340 0.000 1.080 256 R CA -0.499 55.412 56.100 -0.315 0.000 1.002 256 R CB -0.085 30.118 30.300 -0.161 0.000 1.136 256 R HN 0.579 nan 8.270 nan 0.000 0.509 257 F N 2.663 122.486 119.950 -0.212 0.000 2.572 257 F HA 0.289 4.814 4.527 -0.002 0.000 0.370 257 F C -1.398 174.086 175.800 -0.526 0.000 1.103 257 F CA -1.546 56.097 58.000 -0.596 0.000 1.286 257 F CB 0.388 39.029 39.000 -0.600 0.000 1.105 257 F HN 0.400 nan 8.300 nan 0.000 0.583 258 P HA 0.181 nan 4.420 nan 0.000 0.274 258 P C 0.515 177.607 177.300 -0.346 0.000 1.231 258 P CA -0.244 62.635 63.100 -0.369 0.000 0.790 258 P CB 0.849 32.297 31.700 -0.420 0.000 0.951 259 S N 1.479 117.067 115.700 -0.185 0.000 2.412 259 S HA -0.296 4.173 4.470 -0.002 0.000 0.246 259 S C 1.576 176.166 174.600 -0.017 0.000 1.073 259 S CA 2.388 60.550 58.200 -0.064 0.000 1.186 259 S CB -1.576 61.626 63.200 0.003 0.000 1.084 259 S HN 0.821 nan 8.310 nan 0.000 0.434 260 H N 0.142 119.277 119.070 0.108 0.000 2.567 260 H HA 0.249 4.803 4.556 -0.002 0.000 0.276 260 H C 0.062 175.487 175.328 0.161 0.000 1.016 260 H CA -0.181 55.933 56.048 0.109 0.000 1.186 260 H CB -0.950 28.861 29.762 0.081 0.000 1.351 260 H HN 0.222 nan 8.280 nan 0.000 0.605 261 F N 2.195 122.101 119.950 -0.072 0.000 2.471 261 F HA 0.173 4.699 4.527 -0.002 0.000 0.353 261 F C 1.126 176.895 175.800 -0.053 0.000 1.113 261 F CA -0.456 57.510 58.000 -0.057 0.000 1.262 261 F CB 0.632 39.493 39.000 -0.233 0.000 1.146 261 F HN 0.322 nan 8.300 nan 0.000 0.578 262 S N 1.261 116.960 115.700 -0.001 0.000 2.608 262 S HA 0.128 4.597 4.470 -0.002 0.000 0.261 262 S C 1.082 175.666 174.600 -0.026 0.000 1.314 262 S CA -0.206 57.996 58.200 0.004 0.000 0.992 262 S CB 1.246 64.465 63.200 0.032 0.000 0.935 262 S HN 0.599 nan 8.310 nan 0.000 0.564 263 S N 0.429 116.124 115.700 -0.007 0.000 2.371 263 S HA 0.055 4.524 4.470 -0.002 0.000 0.221 263 S C 2.135 176.720 174.600 -0.025 0.000 1.036 263 S CA 1.092 59.275 58.200 -0.027 0.000 0.965 263 S CB -1.189 62.009 63.200 -0.003 0.000 0.845 263 S HN 0.925 nan 8.310 nan 0.000 0.475 264 D N 1.259 121.683 120.400 0.040 0.000 2.178 264 D HA -0.043 4.596 4.640 -0.002 0.000 0.201 264 D C 1.881 178.257 176.300 0.126 0.000 0.980 264 D CA 1.429 55.500 54.000 0.118 0.000 0.842 264 D CB -0.575 40.331 40.800 0.177 0.000 0.948 264 D HN 0.313 nan 8.370 nan 0.000 0.472 265 L N 0.423 121.598 121.223 -0.081 0.000 2.044 265 L HA 0.105 4.444 4.340 -0.002 0.000 0.205 265 L C 2.972 179.587 176.870 -0.424 0.000 1.075 265 L CA 3.082 57.599 54.840 -0.538 0.000 0.747 265 L CB -0.910 40.642 42.059 -0.846 0.000 0.903 265 L HN 0.293 nan 8.230 nan 0.000 0.435 266 K N -0.488 119.666 120.400 -0.410 0.000 2.281 266 K HA -0.263 4.056 4.320 -0.002 0.000 0.203 266 K C 1.788 178.080 176.600 -0.513 0.000 1.046 266 K CA 1.966 57.761 56.287 -0.820 0.000 0.938 266 K CB -1.494 30.545 32.500 -0.769 0.000 0.737 266 K HN 0.754 nan 8.250 nan 0.000 0.458 267 D N -1.267 119.024 120.400 -0.182 0.000 2.346 267 D HA 0.045 4.684 4.640 -0.002 0.000 0.206 267 D C 1.695 178.039 176.300 0.074 0.000 1.001 267 D CA 0.064 54.063 54.000 -0.002 0.000 0.871 267 D CB 0.143 40.990 40.800 0.078 0.000 0.943 267 D HN 0.304 nan 8.370 nan 0.000 0.518 268 L N 0.228 121.452 121.223 0.001 0.000 2.072 268 L HA 0.004 4.343 4.340 -0.002 0.000 0.205 268 L C 1.813 178.651 176.870 -0.053 0.000 1.079 268 L CA 0.887 55.662 54.840 -0.108 0.000 0.752 268 L CB -0.143 41.732 42.059 -0.306 0.000 0.906 268 L HN 0.225 nan 8.230 nan 0.000 0.436 269 L N -0.731 120.466 121.223 -0.044 0.000 2.551 269 L HA -0.123 4.216 4.340 -0.002 0.000 0.228 269 L C 2.419 179.372 176.870 0.138 0.000 1.153 269 L CA 0.406 55.299 54.840 0.089 0.000 0.851 269 L CB -0.397 41.843 42.059 0.302 0.000 0.959 269 L HN 0.256 nan 8.230 nan 0.000 0.451 270 R N -0.279 120.287 120.500 0.110 0.000 2.189 270 R HA 0.033 4.372 4.340 -0.002 0.000 0.203 270 R C 1.752 178.043 176.300 -0.015 0.000 1.012 270 R CA 0.387 56.544 56.100 0.096 0.000 1.015 270 R CB 0.229 30.596 30.300 0.113 0.000 0.938 270 R HN 0.420 nan 8.270 nan 0.000 0.472 271 N N -0.011 118.629 118.700 -0.099 0.000 2.405 271 N HA 0.003 4.741 4.740 -0.002 0.000 0.175 271 N C 1.522 176.939 175.510 -0.155 0.000 1.051 271 N CA 0.550 53.416 53.050 -0.306 0.000 0.899 271 N CB 0.483 38.499 38.487 -0.785 0.000 1.000 271 N HN 0.178 nan 8.380 nan 0.000 0.451 272 L N 0.566 121.787 121.223 -0.004 0.000 2.221 272 L HA 0.137 4.476 4.340 -0.002 0.000 0.202 272 L C 1.059 177.955 176.870 0.043 0.000 1.074 272 L CA 0.463 55.370 54.840 0.111 0.000 0.795 272 L CB -0.025 42.129 42.059 0.159 0.000 0.960 272 L HN -0.002 nan 8.230 nan 0.000 0.458 273 L N 0.980 122.111 121.223 -0.154 0.000 2.955 273 L HA 0.123 4.462 4.340 -0.002 0.000 0.238 273 L C 0.074 176.953 176.870 0.015 0.000 1.359 273 L CA -0.260 54.290 54.840 -0.483 0.000 1.214 273 L CB -0.588 41.102 42.059 -0.616 0.000 1.600 273 L HN 0.143 nan 8.230 nan 0.000 0.442 274 Q N 0.684 120.610 119.800 0.210 0.000 2.322 274 Q HA 0.266 4.605 4.340 -0.002 0.000 0.256 274 Q C 0.842 177.052 176.000 0.350 0.000 0.960 274 Q CA 0.121 56.061 55.803 0.228 0.000 0.934 274 Q CB 1.833 30.629 28.738 0.098 0.000 1.200 274 Q HN 0.320 nan 8.270 nan 0.000 0.435 275 V N 3.039 123.135 119.914 0.304 0.000 2.546 275 V HA -0.189 3.929 4.120 -0.002 0.000 0.254 275 V C 0.703 176.842 176.094 0.074 0.000 1.076 275 V CA 2.380 64.775 62.300 0.158 0.000 1.087 275 V CB -0.345 nan 31.823 nan 0.000 0.674 275 V HN 0.784 nan 8.190 nan 0.000 0.470 276 D N 0.076 120.528 120.400 0.086 0.000 2.428 276 D HA 0.343 4.982 4.640 -0.002 0.000 0.221 276 D C 1.160 177.499 176.300 0.065 0.000 1.123 276 D CA -0.412 53.621 54.000 0.055 0.000 0.869 276 D CB 0.683 41.509 40.800 0.044 0.000 1.032 276 D HN 0.111 nan 8.370 nan 0.000 0.506 277 L N 2.846 124.102 121.223 0.054 0.000 2.085 277 L HA -0.257 4.082 4.340 -0.002 0.000 0.218 277 L C 2.077 178.990 176.870 0.072 0.000 1.080 277 L CA 1.845 56.724 54.840 0.065 0.000 0.776 277 L CB -1.193 40.890 42.059 0.040 0.000 0.891 277 L HN 0.538 nan 8.230 nan 0.000 0.437 278 T N -0.912 113.674 114.554 0.055 0.000 3.009 278 T HA -0.014 4.334 4.350 -0.002 0.000 0.258 278 T C 1.244 175.979 174.700 0.057 0.000 1.063 278 T CA 1.174 63.306 62.100 0.053 0.000 1.139 278 T CB -0.012 68.880 68.868 0.040 0.000 0.890 278 T HN 0.355 nan 8.240 nan 0.000 0.471 279 K N 1.720 122.148 120.400 0.045 0.000 2.765 279 K HA 0.456 4.775 4.320 -0.002 0.000 0.246 279 K C 0.096 176.697 176.600 0.002 0.000 1.254 279 K CA -0.599 55.701 56.287 0.023 0.000 1.219 279 K CB -0.351 nan 32.500 nan 0.000 1.747 279 K HN 0.406 nan 8.250 nan 0.000 0.372 280 R N 1.055 121.584 120.500 0.048 0.000 2.515 280 R HA 0.409 4.748 4.340 -0.002 0.000 0.291 280 R C -1.400 174.997 176.300 0.162 0.000 1.046 280 R CA -0.720 55.422 56.100 0.068 0.000 0.914 280 R CB 0.741 31.135 30.300 0.156 0.000 1.191 280 R HN 0.276 nan 8.270 nan 0.000 0.435 281 F N 1.938 121.903 119.950 0.025 0.000 2.563 281 F HA 0.214 4.740 4.527 -0.002 0.000 0.363 281 F C 1.712 177.354 175.800 -0.263 0.000 1.123 281 F CA 1.606 59.548 58.000 -0.096 0.000 1.307 281 F CB 0.962 39.902 39.000 -0.100 0.000 1.115 281 F HN 0.914 nan 8.300 nan 0.000 0.592 282 G N 2.642 111.244 108.800 -0.329 0.000 2.345 282 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.218 282 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.218 282 G C 0.437 175.267 174.900 -0.116 0.000 1.058 282 G CA 0.064 44.632 45.100 -0.886 0.000 0.632 282 G HN 0.700 nan 8.290 nan 0.000 0.508 283 N N 0.841 119.588 118.700 0.078 0.000 2.976 283 N HA 0.640 5.379 4.740 -0.002 0.000 0.255 283 N C -0.352 175.213 175.510 0.091 0.000 1.312 283 N CA -0.121 53.010 53.050 0.135 0.000 0.897 283 N CB 0.155 38.753 38.487 0.184 0.000 1.184 283 N HN 0.451 nan 8.380 nan 0.000 0.497 284 L N 0.641 121.899 121.223 0.059 0.000 2.656 284 L HA 0.317 4.656 4.340 -0.002 0.000 0.252 284 L C 1.567 178.455 176.870 0.030 0.000 1.129 284 L CA -0.466 54.408 54.840 0.056 0.000 0.962 284 L CB 0.787 42.894 42.059 0.081 0.000 1.565 284 L HN 0.218 nan 8.230 nan 0.000 0.389 285 K N -0.313 120.104 120.400 0.029 0.000 2.032 285 K HA -0.152 4.167 4.320 -0.002 0.000 0.209 285 K C 1.271 177.868 176.600 -0.004 0.000 1.048 285 K CA 2.357 58.653 56.287 0.014 0.000 0.927 285 K CB -0.881 nan 32.500 nan 0.000 0.712 285 K HN 0.642 nan 8.250 nan 0.000 0.441 286 N N -0.949 117.739 118.700 -0.020 0.000 2.207 286 N HA 0.100 4.839 4.740 -0.002 0.000 0.182 286 N C 1.701 177.164 175.510 -0.077 0.000 1.020 286 N CA 1.544 54.560 53.050 -0.057 0.000 0.858 286 N CB 0.250 38.683 38.487 -0.091 0.000 0.991 286 N HN 0.701 nan 8.380 nan 0.000 0.427 287 G N 0.300 109.050 108.800 -0.082 0.000 3.487 287 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.295 287 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.295 287 G C 0.971 175.721 174.900 -0.250 0.000 1.454 287 G CA 0.630 45.670 45.100 -0.099 0.000 1.039 287 G HN 0.149 nan 8.290 nan 0.000 0.624 288 V N 1.321 121.096 119.914 -0.232 0.000 2.788 288 V HA 0.060 4.179 4.120 -0.002 0.000 0.251 288 V C 2.294 178.133 176.094 -0.425 0.000 1.068 288 V CA 2.440 64.521 62.300 -0.365 0.000 1.090 288 V CB -0.551 31.169 31.823 -0.172 0.000 0.710 288 V HN 0.563 nan 8.190 nan 0.000 0.467 289 N N 0.495 118.998 118.700 -0.329 0.000 2.396 289 N HA -0.127 4.612 4.740 -0.002 0.000 0.180 289 N C 1.325 176.607 175.510 -0.379 0.000 1.028 289 N CA 0.916 53.764 53.050 -0.338 0.000 0.893 289 N CB -0.117 38.235 38.487 -0.225 0.000 0.967 289 N HN 0.404 nan 8.380 nan 0.000 0.440 290 D N 0.593 120.713 120.400 -0.466 0.000 2.218 290 D HA -0.121 4.518 4.640 -0.002 0.000 0.204 290 D C 2.143 177.998 176.300 -0.741 0.000 0.976 290 D CA 0.856 54.413 54.000 -0.738 0.000 0.853 290 D CB -0.356 39.729 40.800 -1.191 0.000 0.939 290 D HN 0.384 nan 8.370 nan 0.000 0.481 291 I N 1.112 121.329 120.570 -0.589 0.000 2.163 291 I HA -0.188 3.981 4.170 -0.002 0.000 0.240 291 I C 2.297 178.207 176.117 -0.344 0.000 1.081 291 I CA 1.539 62.575 61.300 -0.439 0.000 1.353 291 I CB -0.874 nan 38.000 nan 0.000 1.054 291 I HN 0.009 nan 8.210 nan 0.000 0.407 292 K N 0.666 120.762 120.400 -0.506 0.000 2.044 292 K HA -0.040 4.279 4.320 -0.002 0.000 0.204 292 K C 0.662 177.281 176.600 0.031 0.000 1.049 292 K CA 1.331 57.345 56.287 -0.456 0.000 0.945 292 K CB -0.420 31.397 32.500 -1.138 0.000 0.724 292 K HN 0.718 nan 8.250 nan 0.000 0.440 293 N N 2.020 120.677 118.700 -0.073 0.000 2.739 293 N HA -0.004 4.735 4.740 -0.002 0.000 0.266 293 N C -0.714 174.860 175.510 0.107 0.000 1.168 293 N CA -0.039 53.025 53.050 0.023 0.000 1.055 293 N CB 0.054 38.508 38.487 -0.055 0.000 1.393 293 N HN 0.207 nan 8.380 nan 0.000 0.514 294 H N 0.285 119.438 119.070 0.138 0.000 3.121 294 H HA 0.137 4.692 4.556 -0.002 0.000 0.337 294 H C 0.321 175.817 175.328 0.280 0.000 1.198 294 H CA -0.295 55.873 56.048 0.200 0.000 1.274 294 H CB 0.906 30.813 29.762 0.242 0.000 1.954 294 H HN 0.269 nan 8.280 nan 0.000 0.531 295 K N 2.345 122.689 120.400 -0.093 0.000 2.218 295 K HA -0.188 4.131 4.320 -0.002 0.000 0.205 295 K C 1.670 178.428 176.600 0.263 0.000 1.046 295 K CA 1.804 58.125 56.287 0.057 0.000 0.933 295 K CB -0.832 31.621 32.500 -0.078 0.000 0.728 295 K HN 0.619 nan 8.250 nan 0.000 0.454 296 W N -0.535 120.962 121.300 0.328 0.000 2.467 296 W HA 0.190 4.849 4.660 -0.002 0.000 0.275 296 W C 0.514 176.954 176.519 -0.133 0.000 1.239 296 W CA 0.427 57.803 57.345 0.052 0.000 1.266 296 W CB 0.222 29.672 29.460 -0.017 0.000 1.112 296 W HN 0.180 nan 8.180 nan 0.000 0.576 297 F N 0.065 120.176 119.950 0.268 0.000 2.916 297 F HA 0.327 4.853 4.527 -0.002 0.000 0.294 297 F C 1.700 177.550 175.800 0.082 0.000 1.189 297 F CA 0.286 58.352 58.000 0.110 0.000 1.369 297 F CB -0.744 38.511 39.000 0.425 0.000 0.961 297 F HN -0.075 nan 8.300 nan 0.000 0.508 298 A N -0.641 122.245 122.820 0.110 0.000 1.872 298 A HA -0.079 4.239 4.320 -0.002 0.000 0.214 298 A C 1.796 179.375 177.584 -0.008 0.000 1.187 298 A CA 1.395 53.472 52.037 0.067 0.000 0.614 298 A CB -0.687 18.325 19.000 0.021 0.000 0.826 298 A HN 0.212 nan 8.150 nan 0.000 0.442 299 T N 1.380 115.870 114.554 -0.107 0.000 3.341 299 T HA 0.319 4.668 4.350 -0.002 0.000 0.234 299 T C -0.522 174.063 174.700 -0.190 0.000 0.890 299 T CA 0.268 62.282 62.100 -0.144 0.000 0.952 299 T CB -0.478 68.279 68.868 -0.186 0.000 1.146 299 T HN 0.245 nan 8.240 nan 0.000 0.591 300 T N 1.878 116.324 114.554 -0.181 0.000 2.965 300 T HA 0.220 4.569 4.350 -0.002 0.000 0.306 300 T C -0.937 173.540 174.700 -0.372 0.000 0.991 300 T CA -0.861 61.037 62.100 -0.337 0.000 1.001 300 T CB 1.537 70.129 68.868 -0.460 0.000 0.984 300 T HN 0.102 nan 8.240 nan 0.000 0.446 301 D N 1.472 121.727 120.400 -0.241 0.000 2.325 301 D HA 0.177 4.816 4.640 -0.002 0.000 0.251 301 D C -0.004 176.232 176.300 -0.107 0.000 1.196 301 D CA -0.550 53.390 54.000 -0.100 0.000 0.866 301 D CB 0.611 41.395 40.800 -0.028 0.000 1.101 301 D HN 0.596 nan 8.370 nan 0.000 0.476 302 W N 3.188 124.527 121.300 0.066 0.000 3.180 302 W HA 0.139 4.798 4.660 -0.002 0.000 0.254 302 W C 1.118 177.699 176.519 0.103 0.000 1.318 302 W CA -0.280 57.113 57.345 0.081 0.000 1.608 302 W CB 0.129 29.620 29.460 0.052 0.000 1.124 302 W HN 0.452 nan 8.180 nan 0.000 0.694 303 I N -1.496 119.221 120.570 0.244 0.000 4.312 303 I HA 0.177 4.345 4.170 -0.002 0.000 0.324 303 I C 2.172 178.386 176.117 0.163 0.000 1.298 303 I CA 0.558 61.963 61.300 0.176 0.000 1.231 303 I CB -0.773 37.271 38.000 0.074 0.000 1.152 303 I HN -0.123 nan 8.210 nan 0.000 0.421 304 A N 1.123 124.020 122.820 0.129 0.000 2.014 304 A HA 0.002 4.321 4.320 -0.002 0.000 0.218 304 A C 2.186 179.883 177.584 0.189 0.000 1.163 304 A CA 1.095 53.203 52.037 0.119 0.000 0.652 304 A CB -0.402 18.640 19.000 0.071 0.000 0.808 304 A HN 0.226 nan 8.150 nan 0.000 0.449 305 I N -1.457 119.234 120.570 0.201 0.000 2.163 305 I HA -0.209 3.960 4.170 -0.002 0.000 0.240 305 I C 2.370 178.745 176.117 0.431 0.000 1.081 305 I CA 1.558 63.024 61.300 0.277 0.000 1.353 305 I CB -1.520 36.533 38.000 0.089 0.000 1.054 305 I HN 0.538 nan 8.210 nan 0.000 0.407 306 Y N 2.304 122.763 120.300 0.266 0.000 2.069 306 Y HA -0.306 4.243 4.550 -0.002 0.000 0.278 306 Y C 2.745 178.622 175.900 -0.039 0.000 1.175 306 Y CA 1.975 60.152 58.100 0.129 0.000 1.134 306 Y CB -0.396 38.054 38.460 -0.017 0.000 0.965 306 Y HN 0.211 nan 8.280 nan 0.000 0.498 307 Q N 0.232 120.197 119.800 0.276 0.000 2.291 307 Q HA -0.100 4.239 4.340 -0.002 0.000 0.205 307 Q C 0.461 176.430 176.000 -0.051 0.000 0.970 307 Q CA 1.642 57.520 55.803 0.126 0.000 0.876 307 Q CB 0.012 28.813 28.738 0.106 0.000 0.935 307 Q HN 0.626 nan 8.270 nan 0.000 0.455 308 R N -1.216 119.261 120.500 -0.038 0.000 3.773 308 R HA -0.140 4.198 4.340 -0.002 0.000 0.382 308 R C 0.787 177.079 176.300 -0.013 0.000 1.115 308 R CA 0.819 56.774 56.100 -0.242 0.000 0.949 308 R CB -1.554 28.447 30.300 -0.499 0.000 1.576 308 R HN 0.188 nan 8.270 nan 0.000 0.515 309 K N 0.474 120.931 120.400 0.095 0.000 2.314 309 K HA 0.122 4.441 4.320 -0.002 0.000 0.198 309 K C 0.870 177.538 176.600 0.114 0.000 1.045 309 K CA 0.685 57.017 56.287 0.075 0.000 0.988 309 K CB 0.484 33.013 32.500 0.049 0.000 0.783 309 K HN -0.066 nan 8.250 nan 0.000 0.484 310 V N 2.797 122.840 119.914 0.215 0.000 2.740 310 V HA -0.037 4.082 4.120 -0.002 0.000 0.303 310 V C 0.637 176.783 176.094 0.088 0.000 1.054 310 V CA -0.287 62.101 62.300 0.147 0.000 1.106 310 V CB 0.996 32.943 31.823 0.207 0.000 0.957 310 V HN 0.231 nan 8.190 nan 0.000 0.486 311 E N 2.558 122.708 120.200 -0.083 0.000 2.366 311 E HA 0.334 4.683 4.350 -0.002 0.000 0.266 311 E C 0.041 176.354 176.600 -0.477 0.000 1.015 311 E CA -0.294 55.994 56.400 -0.187 0.000 0.906 311 E CB 1.018 30.599 29.700 -0.199 0.000 0.979 311 E HN 0.822 nan 8.360 nan 0.000 0.443 312 A N 5.389 127.902 122.820 -0.511 0.000 2.340 312 A HA 0.329 4.648 4.320 -0.002 0.000 0.268 312 A C -1.825 175.301 177.584 -0.764 0.000 1.100 312 A CA -1.177 50.234 52.037 -1.044 0.000 0.803 312 A CB 0.344 19.055 19.000 -0.482 0.000 1.043 312 A HN 0.537 nan 8.150 nan 0.000 0.488 313 P HA 0.132 nan 4.420 nan 0.000 0.235 313 P C -0.429 176.581 177.300 -0.483 0.000 1.177 313 P CA 0.743 63.397 63.100 -0.743 0.000 0.785 313 P CB 0.102 31.143 31.700 -1.097 0.000 0.885 314 F N 0.080 119.705 119.950 -0.541 0.000 2.623 314 F HA 0.484 5.010 4.527 -0.002 0.000 0.323 314 F C -2.104 173.583 175.800 -0.188 0.000 1.158 314 F CA -1.273 56.532 58.000 -0.326 0.000 1.030 314 F CB 1.082 39.898 39.000 -0.307 0.000 1.280 314 F HN -0.387 nan 8.300 nan 0.000 0.474 315 I N 7.993 128.046 120.570 -0.861 0.000 2.439 315 I HA 0.369 4.538 4.170 -0.002 0.000 0.283 315 I C -2.049 173.578 176.117 -0.817 0.000 1.023 315 I CA -1.579 59.290 61.300 -0.720 0.000 1.100 315 I CB 1.709 39.509 38.000 -0.333 0.000 1.238 315 I HN 0.502 nan 8.210 nan 0.000 0.445 334 E N 2.257 122.474 120.200 0.029 0.000 2.344 334 E HA 0.133 4.482 4.350 -0.002 0.000 0.270 334 E C -0.010 176.612 176.600 0.038 0.000 1.021 334 E CA -0.428 55.992 56.400 0.035 0.000 0.887 334 E CB 0.564 30.281 29.700 0.030 0.000 0.997 334 E HN 0.202 nan 8.360 nan 0.000 0.429 335 I N 5.545 126.147 120.570 0.054 0.000 2.270 335 I HA 0.067 4.236 4.170 -0.002 0.000 0.300 335 I C 0.841 176.995 176.117 0.062 0.000 1.186 335 I CA 0.183 61.523 61.300 0.067 0.000 1.431 335 I CB -0.644 37.426 38.000 0.116 0.000 1.485 335 I HN 0.331 nan 8.210 nan 0.000 0.650 336 R N 3.989 124.513 120.500 0.040 0.000 2.446 336 R HA 0.308 4.647 4.340 -0.002 0.000 0.314 336 R C -0.523 175.801 176.300 0.040 0.000 1.003 336 R CA 0.097 56.218 56.100 0.035 0.000 1.018 336 R CB 0.616 30.928 30.300 0.020 0.000 0.945 336 R HN 0.291 nan 8.270 nan 0.000 0.419 340 N N 3.488 122.204 118.700 0.027 0.000 2.405 340 N HA 0.301 5.040 4.740 -0.002 0.000 0.299 340 N C -0.850 174.678 175.510 0.030 0.000 1.075 340 N CA -0.321 52.745 53.050 0.027 0.000 0.884 340 N CB 2.118 40.618 38.487 0.022 0.000 1.194 340 N HN 0.355 nan 8.380 nan 0.000 0.491 341 E N 1.340 121.561 120.200 0.035 0.000 2.384 341 E HA 0.053 4.402 4.350 -0.002 0.000 0.266 341 E C -0.907 175.716 176.600 0.038 0.000 1.012 341 E CA 0.048 56.472 56.400 0.040 0.000 0.901 341 E CB 0.566 30.294 29.700 0.047 0.000 0.967 341 E HN 0.249 nan 8.360 nan 0.000 0.435 342 K N 2.998 123.423 120.400 0.041 0.000 2.270 342 K HA 0.327 4.646 4.320 -0.002 0.000 0.255 342 K C -0.858 175.790 176.600 0.079 0.000 0.936 342 K CA -0.552 55.762 56.287 0.045 0.000 0.809 342 K CB 1.419 33.937 32.500 0.029 0.000 1.131 342 K HN 0.720 nan 8.250 nan 0.000 0.427 343 C N 2.366 121.711 119.300 0.075 0.000 4.454 343 C HA -0.131 4.328 4.460 -0.002 0.000 0.301 343 C C 1.772 176.833 174.990 0.118 0.000 1.366 343 C CA 0.372 59.449 59.018 0.099 0.000 2.016 343 C CB -2.387 25.477 27.740 0.208 0.000 1.253 343 C HN 1.225 nan 8.230 nan 0.000 0.770 344 G N 1.435 110.280 108.800 0.075 0.000 2.421 344 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.216 344 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.216 344 G C 1.491 176.425 174.900 0.058 0.000 1.171 344 G CA 1.087 46.234 45.100 0.078 0.000 0.775 344 G HN 0.838 nan 8.290 nan 0.000 0.543 345 K N 1.012 121.419 120.400 0.012 0.000 2.167 345 K HA -0.025 4.294 4.320 -0.002 0.000 0.203 345 K C 1.921 178.479 176.600 -0.070 0.000 1.052 345 K CA 1.499 57.776 56.287 -0.016 0.000 0.956 345 K CB -0.168 32.317 32.500 -0.026 0.000 0.735 345 K HN 0.401 nan 8.250 nan 0.000 0.451 346 E N 0.311 120.419 120.200 -0.153 0.000 2.358 346 E HA -0.092 4.257 4.350 -0.002 0.000 0.195 346 E C 0.575 176.841 176.600 -0.557 0.000 1.010 346 E CA 0.534 56.715 56.400 -0.366 0.000 0.856 346 E CB -0.161 29.254 29.700 -0.475 0.000 0.795 346 E HN 0.368 nan 8.360 nan 0.000 0.504 347 F N 1.815 121.771 119.950 0.009 0.000 2.735 347 F HA 0.190 4.716 4.527 -0.002 0.000 0.304 347 F C 1.932 177.781 175.800 0.083 0.000 1.119 347 F CA -0.210 57.810 58.000 0.034 0.000 1.280 347 F CB 0.372 39.349 39.000 -0.038 0.000 0.994 347 F HN -0.044 nan 8.300 nan 0.000 0.520 348 S N -0.632 115.164 115.700 0.160 0.000 2.382 348 S HA -0.202 4.267 4.470 -0.002 0.000 0.228 348 S C 1.715 176.394 174.600 0.131 0.000 1.027 348 S CA 1.294 59.572 58.200 0.130 0.000 0.991 348 S CB -0.406 62.833 63.200 0.063 0.000 0.823 348 S HN 0.496 nan 8.310 nan 0.000 0.469 349 E N 0.227 120.496 120.200 0.114 0.000 2.265 349 E HA 0.032 4.381 4.350 -0.002 0.000 0.196 349 E C 0.548 177.224 176.600 0.127 0.000 0.996 349 E CA 0.411 56.860 56.400 0.082 0.000 0.832 349 E CB -0.106 29.618 29.700 0.041 0.000 0.756 349 E HN 0.669 nan 8.360 nan 0.000 0.491 350 F N 0.000 120.005 119.950 0.092 0.000 2.286 350 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 350 F CA 0.000 58.050 58.000 0.084 0.000 1.383 350 F CB 0.000 39.069 39.000 0.114 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574