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 1xdm_1_Z DATA FIRST_RESID 5 DATA SEQUENCE PALTQEQKKE LSEIAQSIVA NGKGILAADE SVGTMGNRLQ RIKVENTEEN DATA SEQUENCE RRQFREILFS VDSSINQSIG GVILFHETLY QKDSQGKLFR NILKEKGIVV DATA SEQUENCE GIKLDXXXXX XXXXXXXXXX XXXDGLSERC AQYKKDGVDF GKWRXXXXXX DATA SEQUENCE XXXXSSLAIQ ENANALARYA SICQQNGLVP IVEPEXXXXX XXDLEHCQYV DATA SEQUENCE TEKVLAAVYK ALNDHHVYLE GTLLKPNMVT XXXXXXXXYT PEQVAMATVT DATA SEQUENCE ALHRTVPAAV PGICFLSGGM SEEDATLNLN AINLCPLPKP WKLSFSYGRA DATA SEQUENCE LQASALAAWG GKAANKEATQ EAFMKRAMAN CQAAKGQY 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.315 177.300 0.025 0.000 1.155 5 P CA 0.000 63.109 63.100 0.014 0.000 0.800 5 P CB 0.000 31.707 31.700 0.012 0.000 0.726 6 A N 0.207 123.049 122.820 0.036 0.000 2.311 6 A HA 0.686 5.006 4.320 -0.001 0.000 0.334 6 A C -0.244 177.353 177.584 0.021 0.000 1.139 6 A CA -0.623 51.450 52.037 0.060 0.000 0.830 6 A CB 0.096 19.175 19.000 0.131 0.000 1.234 6 A HN 0.391 nan 8.150 nan 0.000 0.483 7 L N 2.049 123.268 121.223 -0.006 0.000 2.678 7 L HA 0.013 4.353 4.340 -0.001 0.000 0.285 7 L C 1.146 177.974 176.870 -0.070 0.000 1.233 7 L CA 0.146 54.941 54.840 -0.074 0.000 0.920 7 L CB -0.302 41.662 42.059 -0.159 0.000 1.176 7 L HN 0.923 nan 8.230 nan 0.000 0.495 8 T N -0.411 114.099 114.554 -0.073 0.000 2.874 8 T HA 0.104 4.453 4.350 -0.001 0.000 0.281 8 T C 0.692 175.337 174.700 -0.092 0.000 0.994 8 T CA -0.824 61.241 62.100 -0.057 0.000 1.015 8 T CB 1.479 70.322 68.868 -0.041 0.000 1.028 8 T HN 0.545 nan 8.240 nan 0.000 0.523 9 Q N 0.418 120.180 119.800 -0.063 0.000 2.173 9 Q HA -0.223 4.117 4.340 -0.001 0.000 0.208 9 Q C 2.092 178.037 176.000 -0.092 0.000 0.989 9 Q CA 2.329 58.090 55.803 -0.070 0.000 0.872 9 Q CB -0.501 28.220 28.738 -0.029 0.000 0.909 9 Q HN 0.918 nan 8.270 nan 0.000 0.420 10 E N -0.686 119.471 120.200 -0.072 0.000 2.077 10 E HA -0.247 4.103 4.350 -0.001 0.000 0.193 10 E C 1.994 178.539 176.600 -0.092 0.000 0.989 10 E CA 1.331 57.691 56.400 -0.066 0.000 0.800 10 E CB -0.038 29.636 29.700 -0.045 0.000 0.746 10 E HN 0.568 nan 8.360 nan 0.000 0.452 11 Q N 0.168 119.898 119.800 -0.116 0.000 2.124 11 Q HA -0.189 4.150 4.340 -0.001 0.000 0.202 11 Q C 2.137 178.005 176.000 -0.220 0.000 0.977 11 Q CA 1.513 57.233 55.803 -0.139 0.000 0.850 11 Q CB -0.038 28.618 28.738 -0.137 0.000 0.901 11 Q HN 0.193 nan 8.270 nan 0.000 0.429 12 K N 1.049 121.244 120.400 -0.342 0.000 2.002 12 K HA -0.175 4.144 4.320 -0.001 0.000 0.209 12 K C 2.081 178.543 176.600 -0.230 0.000 1.048 12 K CA 1.242 57.186 56.287 -0.572 0.000 0.930 12 K CB -0.184 31.867 32.500 -0.748 0.000 0.714 12 K HN 0.048 nan 8.250 nan 0.000 0.438 13 K N 1.663 121.986 120.400 -0.128 0.000 2.032 13 K HA -0.325 3.994 4.320 -0.001 0.000 0.218 13 K C 2.193 178.769 176.600 -0.039 0.000 1.054 13 K CA 2.265 58.523 56.287 -0.048 0.000 0.941 13 K CB -0.131 32.346 32.500 -0.038 0.000 0.720 13 K HN 0.196 nan 8.250 nan 0.000 0.449 14 E N 0.351 120.519 120.200 -0.054 0.000 2.033 14 E HA -0.236 4.113 4.350 -0.001 0.000 0.199 14 E C 2.209 178.794 176.600 -0.025 0.000 1.011 14 E CA 1.874 58.253 56.400 -0.035 0.000 0.815 14 E CB -0.200 29.478 29.700 -0.036 0.000 0.755 14 E HN 0.372 nan 8.360 nan 0.000 0.451 15 L N 0.486 121.682 121.223 -0.046 0.000 1.990 15 L HA -0.266 4.073 4.340 -0.001 0.000 0.213 15 L C 2.833 179.723 176.870 0.032 0.000 1.072 15 L CA 1.662 56.495 54.840 -0.011 0.000 0.755 15 L CB -0.785 41.251 42.059 -0.039 0.000 0.889 15 L HN 0.195 nan 8.230 nan 0.000 0.432 16 S N -0.445 115.294 115.700 0.066 0.000 2.359 16 S HA -0.258 4.211 4.470 -0.001 0.000 0.223 16 S C 1.901 176.520 174.600 0.033 0.000 1.039 16 S CA 1.858 60.117 58.200 0.099 0.000 1.042 16 S CB -0.263 63.023 63.200 0.143 0.000 0.915 16 S HN 0.462 nan 8.310 nan 0.000 0.439 17 E N 0.385 120.594 120.200 0.014 0.000 2.114 17 E HA -0.187 4.162 4.350 -0.001 0.000 0.199 17 E C 2.071 178.660 176.600 -0.019 0.000 1.008 17 E CA 1.779 58.177 56.400 -0.003 0.000 0.810 17 E CB -0.373 29.323 29.700 -0.006 0.000 0.739 17 E HN 0.627 nan 8.360 nan 0.000 0.456 18 I N 0.867 121.426 120.570 -0.019 0.000 2.193 18 I HA -0.210 3.959 4.170 -0.001 0.000 0.240 18 I C 2.659 178.720 176.117 -0.093 0.000 1.084 18 I CA 0.911 62.185 61.300 -0.043 0.000 1.365 18 I CB -0.480 37.510 38.000 -0.016 0.000 1.064 18 I HN 0.054 nan 8.210 nan 0.000 0.410 19 A N 0.221 122.996 122.820 -0.075 0.000 1.902 19 A HA -0.263 4.056 4.320 -0.001 0.000 0.217 19 A C 2.303 179.825 177.584 -0.103 0.000 1.181 19 A CA 1.693 53.666 52.037 -0.107 0.000 0.623 19 A CB -0.695 18.276 19.000 -0.048 0.000 0.818 19 A HN 0.476 nan 8.150 nan 0.000 0.443 20 Q N -0.122 119.641 119.800 -0.061 0.000 2.119 20 Q HA -0.119 4.221 4.340 -0.001 0.000 0.201 20 Q C 2.203 178.160 176.000 -0.071 0.000 0.972 20 Q CA 1.660 57.431 55.803 -0.053 0.000 0.847 20 Q CB -0.113 28.609 28.738 -0.027 0.000 0.903 20 Q HN 0.841 nan 8.270 nan 0.000 0.433 21 S N -0.493 115.160 115.700 -0.078 0.000 2.562 21 S HA 0.063 4.532 4.470 -0.001 0.000 0.221 21 S C 1.451 175.978 174.600 -0.122 0.000 0.975 21 S CA 0.193 58.344 58.200 -0.082 0.000 0.918 21 S CB -0.075 63.089 63.200 -0.061 0.000 0.772 21 S HN 0.295 nan 8.310 nan 0.000 0.531 22 I N 1.631 122.096 120.570 -0.176 0.000 3.684 22 I HA 0.087 4.256 4.170 -0.001 0.000 0.304 22 I C 1.081 177.060 176.117 -0.229 0.000 1.278 22 I CA 0.213 61.363 61.300 -0.249 0.000 1.272 22 I CB 0.394 38.152 38.000 -0.403 0.000 1.029 22 I HN 0.382 nan 8.210 nan 0.000 0.458 23 V N -4.480 115.334 119.914 -0.167 0.000 3.509 23 V HA 0.415 4.534 4.120 -0.001 0.000 0.286 23 V C 1.914 177.952 176.094 -0.093 0.000 1.618 23 V CA 0.235 62.446 62.300 -0.149 0.000 1.088 23 V CB -0.205 31.541 31.823 -0.130 0.000 0.909 23 V HN 0.079 nan 8.190 nan 0.000 0.429 24 A N 2.315 125.087 122.820 -0.080 0.000 1.971 24 A HA -0.377 3.942 4.320 -0.001 0.000 0.231 24 A C 1.620 179.181 177.584 -0.039 0.000 1.546 24 A CA 3.248 55.253 52.037 -0.053 0.000 0.716 24 A CB -1.002 17.969 19.000 -0.049 0.000 0.839 24 A HN 0.852 nan 8.150 nan 0.000 0.513 25 N N -3.541 115.136 118.700 -0.038 0.000 2.232 25 N HA 0.412 5.151 4.740 -0.001 0.000 0.240 25 N C 0.507 176.011 175.510 -0.010 0.000 1.307 25 N CA 0.408 53.446 53.050 -0.020 0.000 0.859 25 N CB 1.262 39.741 38.487 -0.014 0.000 1.260 25 N HN 0.753 nan 8.380 nan 0.000 0.501 26 G N 1.172 109.957 108.800 -0.025 0.000 2.205 26 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.180 26 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.180 26 G C -0.207 174.669 174.900 -0.039 0.000 1.004 26 G CA -0.643 44.455 45.100 -0.004 0.000 0.670 26 G HN 0.107 nan 8.290 nan 0.000 0.496 27 K N 1.436 121.784 120.400 -0.088 0.000 2.419 27 K HA 0.428 4.747 4.320 -0.001 0.000 0.282 27 K C 1.313 177.664 176.600 -0.415 0.000 1.056 27 K CA 0.466 56.665 56.287 -0.146 0.000 1.035 27 K CB 0.838 33.273 32.500 -0.109 0.000 0.921 27 K HN 0.312 nan 8.250 nan 0.000 0.472 28 G N 3.060 111.321 108.800 -0.898 0.000 2.509 28 G HA2 0.479 4.439 3.960 -0.001 0.000 0.269 28 G HA3 0.479 4.439 3.960 -0.001 0.000 0.269 28 G C -0.215 174.176 174.900 -0.848 0.000 1.416 28 G CA -0.756 43.237 45.100 -1.845 0.000 1.052 28 G HN 0.518 nan 8.290 nan 0.000 0.542 29 I N -0.345 119.854 120.570 -0.618 0.000 2.569 29 I HA 0.336 4.505 4.170 -0.001 0.000 0.296 29 I C -0.988 175.214 176.117 0.141 0.000 1.028 29 I CA -0.741 60.485 61.300 -0.123 0.000 1.082 29 I CB 2.090 40.055 38.000 -0.059 0.000 1.264 29 I HN 0.209 nan 8.210 nan 0.000 0.429 30 L N 4.939 126.273 121.223 0.186 0.000 2.307 30 L HA 0.593 4.932 4.340 -0.001 0.000 0.282 30 L C 0.434 177.423 176.870 0.198 0.000 1.051 30 L CA 0.080 55.066 54.840 0.244 0.000 0.804 30 L CB 1.473 43.657 42.059 0.209 0.000 1.197 30 L HN 0.735 nan 8.230 nan 0.000 0.431 31 A N 5.123 128.071 122.820 0.214 0.000 3.202 31 A HA 0.634 4.954 4.320 -0.001 0.000 0.258 31 A C 0.455 178.124 177.584 0.141 0.000 1.572 31 A CA 0.142 52.282 52.037 0.172 0.000 1.241 31 A CB -0.833 18.274 19.000 0.177 0.000 1.127 31 A HN 0.846 nan 8.150 nan 0.000 0.648 32 A N 1.840 124.746 122.820 0.143 0.000 3.095 32 A HA 0.528 4.847 4.320 -0.001 0.000 0.301 32 A C 0.309 178.000 177.584 0.177 0.000 1.432 32 A CA 0.049 52.191 52.037 0.177 0.000 1.140 32 A CB -0.183 18.984 19.000 0.278 0.000 1.174 32 A HN 0.601 nan 8.150 nan 0.000 0.546 33 D N -0.254 120.220 120.400 0.123 0.000 2.583 33 D HA 0.026 4.665 4.640 -0.001 0.000 0.282 33 D C -0.272 176.031 176.300 0.005 0.000 1.485 33 D CA -0.208 53.884 54.000 0.152 0.000 0.834 33 D CB -0.774 40.125 40.800 0.164 0.000 1.258 33 D HN 0.371 nan 8.370 nan 0.000 0.470 34 E N 1.529 121.664 120.200 -0.108 0.000 2.492 34 E HA 0.140 4.489 4.350 -0.001 0.000 0.266 34 E C 0.765 176.870 176.600 -0.826 0.000 1.047 34 E CA 0.457 56.683 56.400 -0.289 0.000 0.968 34 E CB 0.540 30.132 29.700 -0.181 0.000 0.960 34 E HN 0.370 nan 8.360 nan 0.000 0.452 35 S N 0.865 116.030 115.700 -0.892 0.000 2.596 35 S HA 0.009 4.478 4.470 -0.001 0.000 0.260 35 S C 1.236 175.373 174.600 -0.773 0.000 1.336 35 S CA -0.671 56.706 58.200 -1.372 0.000 0.993 35 S CB 0.866 63.794 63.200 -0.453 0.000 0.923 35 S HN 0.315 nan 8.310 nan 0.000 0.567 36 V N 1.881 121.544 119.914 -0.418 0.000 2.407 36 V HA -0.058 4.061 4.120 -0.001 0.000 0.248 36 V C 2.633 178.665 176.094 -0.103 0.000 1.055 36 V CA 2.282 64.517 62.300 -0.107 0.000 1.049 36 V CB -1.832 30.040 31.823 0.082 0.000 0.662 36 V HN 1.038 nan 8.190 nan 0.000 0.455 37 G N -0.640 108.099 108.800 -0.102 0.000 2.404 37 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.213 37 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.213 37 G C 1.687 176.530 174.900 -0.094 0.000 1.189 37 G CA 1.220 46.276 45.100 -0.073 0.000 0.796 37 G HN 0.433 nan 8.290 nan 0.000 0.532 38 T N 1.340 115.815 114.554 -0.133 0.000 2.622 38 T HA -0.225 4.125 4.350 -0.001 0.000 0.266 38 T C 2.327 176.959 174.700 -0.114 0.000 1.047 38 T CA 1.767 63.796 62.100 -0.119 0.000 1.159 38 T CB -0.295 68.488 68.868 -0.141 0.000 0.863 38 T HN 0.149 nan 8.240 nan 0.000 0.422 39 M N 1.539 121.049 119.600 -0.151 0.000 2.143 39 M HA -0.084 4.395 4.480 -0.001 0.000 0.258 39 M C 2.206 178.454 176.300 -0.086 0.000 1.071 39 M CA 1.761 56.989 55.300 -0.121 0.000 1.088 39 M CB -1.119 31.402 32.600 -0.132 0.000 1.360 39 M HN 0.307 nan 8.290 nan 0.000 0.404 40 G N 0.247 109.002 108.800 -0.075 0.000 2.476 40 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.218 40 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.218 40 G C 1.284 176.158 174.900 -0.043 0.000 1.164 40 G CA 1.375 46.446 45.100 -0.048 0.000 0.768 40 G HN 0.637 nan 8.290 nan 0.000 0.560 41 N N 0.597 119.268 118.700 -0.049 0.000 2.171 41 N HA -0.055 4.685 4.740 -0.001 0.000 0.184 41 N C 2.174 177.655 175.510 -0.047 0.000 1.021 41 N CA 0.570 53.595 53.050 -0.041 0.000 0.854 41 N CB -0.396 38.068 38.487 -0.039 0.000 0.994 41 N HN 0.135 nan 8.380 nan 0.000 0.426 42 R N 1.354 121.817 120.500 -0.062 0.000 2.115 42 R HA -0.036 4.303 4.340 -0.001 0.000 0.239 42 R C 2.504 178.751 176.300 -0.087 0.000 1.133 42 R CA 0.904 56.958 56.100 -0.078 0.000 0.935 42 R CB -1.225 29.015 30.300 -0.100 0.000 0.853 42 R HN 0.316 nan 8.270 nan 0.000 0.433 43 L N 0.646 121.818 121.223 -0.084 0.000 2.083 43 L HA -0.174 4.166 4.340 -0.001 0.000 0.209 43 L C 2.783 179.640 176.870 -0.022 0.000 1.083 43 L CA 1.218 56.029 54.840 -0.047 0.000 0.752 43 L CB -0.447 41.611 42.059 -0.002 0.000 0.899 43 L HN 0.255 nan 8.230 nan 0.000 0.433 44 Q N 0.039 119.823 119.800 -0.027 0.000 2.030 44 Q HA -0.223 4.117 4.340 -0.001 0.000 0.204 44 Q C 2.388 178.375 176.000 -0.023 0.000 0.986 44 Q CA 1.672 57.462 55.803 -0.022 0.000 0.843 44 Q CB 0.011 28.735 28.738 -0.023 0.000 0.904 44 Q HN 0.371 nan 8.270 nan 0.000 0.420 45 R N 0.423 120.907 120.500 -0.026 0.000 2.134 45 R HA -0.199 4.140 4.340 -0.001 0.000 0.248 45 R C 2.163 178.452 176.300 -0.018 0.000 1.143 45 R CA 1.876 57.962 56.100 -0.022 0.000 0.957 45 R CB -0.968 29.317 30.300 -0.025 0.000 0.867 45 R HN 0.479 nan 8.270 nan 0.000 0.441 46 I N -0.141 120.418 120.570 -0.019 0.000 3.555 46 I HA 0.038 4.208 4.170 -0.001 0.000 0.304 46 I C -0.617 175.490 176.117 -0.016 0.000 1.246 46 I CA 0.362 61.656 61.300 -0.009 0.000 1.220 46 I CB -0.669 37.334 38.000 0.005 0.000 1.001 46 I HN 0.080 nan 8.210 nan 0.000 0.513 47 K N 0.375 120.763 120.400 -0.020 0.000 3.619 47 K HA -0.080 4.239 4.320 -0.001 0.000 0.275 47 K C -0.866 175.711 176.600 -0.039 0.000 0.993 47 K CA 0.194 56.465 56.287 -0.027 0.000 0.787 47 K CB -1.372 31.112 32.500 -0.027 0.000 1.431 47 K HN 0.393 nan 8.250 nan 0.000 0.451 48 V N -0.352 119.543 119.914 -0.032 0.000 3.232 48 V HA 0.310 4.430 4.120 -0.001 0.000 0.303 48 V C -0.284 175.799 176.094 -0.019 0.000 1.311 48 V CA -1.035 61.242 62.300 -0.039 0.000 1.061 48 V CB 2.182 33.982 31.823 -0.037 0.000 1.085 48 V HN 0.373 nan 8.190 nan 0.000 0.447 49 E N 1.265 121.455 120.200 -0.016 0.000 2.283 49 E HA 0.275 4.624 4.350 -0.001 0.000 0.271 49 E C -0.503 176.105 176.600 0.014 0.000 1.031 49 E CA -0.495 55.902 56.400 -0.005 0.000 0.868 49 E CB 1.138 30.832 29.700 -0.009 0.000 1.094 49 E HN 0.732 nan 8.360 nan 0.000 0.401 50 N N 2.423 121.128 118.700 0.008 0.000 2.469 50 N HA 0.114 4.854 4.740 -0.001 0.000 0.239 50 N C -1.521 173.999 175.510 0.016 0.000 1.053 50 N CA -0.002 53.055 53.050 0.011 0.000 0.937 50 N CB 0.545 39.028 38.487 -0.007 0.000 1.163 50 N HN 0.226 nan 8.380 nan 0.000 0.509 51 T N 1.972 116.546 114.554 0.033 0.000 2.916 51 T HA 0.068 4.417 4.350 -0.001 0.000 0.298 51 T C 0.929 175.653 174.700 0.039 0.000 1.031 51 T CA -0.625 61.494 62.100 0.031 0.000 0.993 51 T CB 2.068 70.955 68.868 0.032 0.000 1.045 51 T HN 0.434 nan 8.240 nan 0.000 0.454 52 E N 1.840 122.055 120.200 0.024 0.000 2.095 52 E HA -0.279 4.070 4.350 -0.001 0.000 0.212 52 E C 1.812 178.428 176.600 0.026 0.000 1.044 52 E CA 2.159 58.569 56.400 0.017 0.000 0.857 52 E CB 0.039 29.744 29.700 0.008 0.000 0.764 52 E HN 0.762 nan 8.360 nan 0.000 0.462 53 E N 1.331 121.554 120.200 0.038 0.000 2.035 53 E HA -0.204 4.145 4.350 -0.001 0.000 0.204 53 E C 1.502 178.169 176.600 0.111 0.000 1.025 53 E CA 2.238 58.674 56.400 0.060 0.000 0.835 53 E CB -0.646 29.090 29.700 0.059 0.000 0.764 53 E HN 0.383 nan 8.360 nan 0.000 0.457 54 N N 0.526 119.317 118.700 0.152 0.000 2.659 54 N HA -0.181 4.558 4.740 -0.001 0.000 0.194 54 N C 1.537 177.207 175.510 0.267 0.000 1.140 54 N CA 0.817 54.050 53.050 0.305 0.000 0.936 54 N CB -0.225 38.449 38.487 0.311 0.000 0.970 54 N HN 0.220 nan 8.380 nan 0.000 0.449 55 R N 0.912 121.477 120.500 0.108 0.000 2.041 55 R HA 0.165 4.504 4.340 -0.001 0.000 0.221 55 R C 2.188 178.485 176.300 -0.006 0.000 1.196 55 R CA 0.117 56.230 56.100 0.021 0.000 0.969 55 R CB -0.236 30.058 30.300 -0.009 0.000 0.858 55 R HN 0.074 nan 8.270 nan 0.000 0.444 56 R N 1.183 121.668 120.500 -0.025 0.000 2.244 56 R HA -0.237 4.102 4.340 -0.001 0.000 0.252 56 R C 2.063 178.455 176.300 0.153 0.000 1.177 56 R CA 1.771 57.857 56.100 -0.024 0.000 1.004 56 R CB 0.012 30.287 30.300 -0.041 0.000 0.873 56 R HN 0.402 nan 8.270 nan 0.000 0.469 57 Q N -1.293 118.578 119.800 0.118 0.000 2.049 57 Q HA -0.161 4.178 4.340 -0.001 0.000 0.198 57 Q C 1.783 177.721 176.000 -0.105 0.000 0.971 57 Q CA 1.232 57.125 55.803 0.150 0.000 0.833 57 Q CB -0.179 28.817 28.738 0.430 0.000 0.896 57 Q HN 0.323 nan 8.270 nan 0.000 0.434 58 F N 1.421 121.010 119.950 -0.601 0.000 2.502 58 F HA 0.007 4.534 4.527 -0.001 0.000 0.298 58 F C 1.857 177.326 175.800 -0.551 0.000 1.111 58 F CA 0.814 58.242 58.000 -0.954 0.000 1.445 58 F CB 0.212 38.505 39.000 -1.178 0.000 1.081 58 F HN -0.132 nan 8.300 nan 0.000 0.558 59 R N -0.415 119.869 120.500 -0.359 0.000 2.156 59 R HA -0.024 4.316 4.340 -0.001 0.000 0.207 59 R C 2.099 177.882 176.300 -0.862 0.000 1.040 59 R CA 0.939 56.694 56.100 -0.576 0.000 1.013 59 R CB -0.357 29.797 30.300 -0.243 0.000 0.931 59 R HN 0.326 nan 8.270 nan 0.000 0.465 60 E N 1.528 121.473 120.200 -0.426 0.000 2.072 60 E HA -0.158 4.191 4.350 -0.001 0.000 0.191 60 E C 1.885 178.197 176.600 -0.481 0.000 0.985 60 E CA 0.976 56.963 56.400 -0.689 0.000 0.801 60 E CB 0.048 29.590 29.700 -0.263 0.000 0.750 60 E HN 0.224 nan 8.360 nan 0.000 0.452 61 I N 0.912 121.259 120.570 -0.372 0.000 2.127 61 I HA -0.336 3.834 4.170 -0.001 0.000 0.241 61 I C 2.447 178.401 176.117 -0.270 0.000 1.075 61 I CA 1.100 62.229 61.300 -0.285 0.000 1.334 61 I CB -0.329 37.473 38.000 -0.330 0.000 1.040 61 I HN 0.234 nan 8.210 nan 0.000 0.405 62 L N 0.095 121.062 121.223 -0.427 0.000 1.976 62 L HA -0.210 4.129 4.340 -0.001 0.000 0.209 62 L C 2.457 179.424 176.870 0.161 0.000 1.071 62 L CA 1.658 56.337 54.840 -0.267 0.000 0.746 62 L CB -0.786 40.955 42.059 -0.529 0.000 0.890 62 L HN 0.176 nan 8.230 nan 0.000 0.432 63 F N -0.140 119.687 119.950 -0.205 0.000 2.583 63 F HA -0.142 4.384 4.527 -0.001 0.000 0.297 63 F C 2.546 178.275 175.800 -0.119 0.000 1.131 63 F CA 0.325 58.247 58.000 -0.130 0.000 1.467 63 F CB -0.490 38.388 39.000 -0.204 0.000 1.097 63 F HN 0.295 nan 8.300 nan 0.000 0.586 64 S N -0.734 114.990 115.700 0.040 0.000 2.492 64 S HA 0.030 4.499 4.470 -0.001 0.000 0.218 64 S C 0.778 175.400 174.600 0.038 0.000 1.016 64 S CA -0.209 57.987 58.200 -0.005 0.000 0.916 64 S CB -0.569 62.590 63.200 -0.068 0.000 0.791 64 S HN 0.047 nan 8.310 nan 0.000 0.513 65 V N 3.443 123.408 119.914 0.086 0.000 3.098 65 V HA -0.017 4.102 4.120 -0.001 0.000 0.298 65 V C 0.662 176.793 176.094 0.062 0.000 1.200 65 V CA 0.354 62.712 62.300 0.097 0.000 1.321 65 V CB 0.042 31.978 31.823 0.188 0.000 0.947 65 V HN 0.627 nan 8.190 nan 0.000 0.513 66 D N 3.229 123.651 120.400 0.037 0.000 2.631 66 D HA -0.132 4.508 4.640 -0.001 0.000 0.225 66 D C 1.337 177.648 176.300 0.017 0.000 1.189 66 D CA 1.019 55.030 54.000 0.019 0.000 0.871 66 D CB 0.831 41.636 40.800 0.007 0.000 1.224 66 D HN 0.846 nan 8.370 nan 0.000 0.510 67 S N 0.871 116.578 115.700 0.012 0.000 2.515 67 S HA -0.162 4.307 4.470 -0.001 0.000 0.231 67 S C 1.920 176.520 174.600 0.000 0.000 0.987 67 S CA 1.055 59.260 58.200 0.009 0.000 0.936 67 S CB -0.320 62.884 63.200 0.007 0.000 0.766 67 S HN 0.503 nan 8.310 nan 0.000 0.528 68 S N 1.861 117.557 115.700 -0.006 0.000 2.440 68 S HA -0.050 4.419 4.470 -0.001 0.000 0.238 68 S C 1.675 176.261 174.600 -0.025 0.000 1.010 68 S CA 0.786 58.978 58.200 -0.014 0.000 0.972 68 S CB -0.938 62.252 63.200 -0.018 0.000 0.774 68 S HN 0.629 nan 8.310 nan 0.000 0.501 69 I N 3.327 123.879 120.570 -0.030 0.000 2.335 69 I HA -0.280 3.889 4.170 -0.001 0.000 0.251 69 I C 1.369 177.473 176.117 -0.023 0.000 1.129 69 I CA 1.832 63.102 61.300 -0.051 0.000 1.402 69 I CB -0.551 37.426 38.000 -0.038 0.000 1.069 69 I HN 0.514 nan 8.210 nan 0.000 0.424 70 N N 0.591 119.285 118.700 -0.009 0.000 2.601 70 N HA -0.167 4.572 4.740 -0.001 0.000 0.201 70 N C 1.022 176.524 175.510 -0.013 0.000 1.355 70 N CA 0.521 53.566 53.050 -0.009 0.000 0.880 70 N CB -0.157 38.326 38.487 -0.007 0.000 1.071 70 N HN 0.433 nan 8.380 nan 0.000 0.454 71 Q N -1.138 118.655 119.800 -0.012 0.000 2.246 71 Q HA 0.279 4.618 4.340 -0.001 0.000 0.222 71 Q C 0.348 176.351 176.000 0.004 0.000 0.851 71 Q CA 0.192 55.990 55.803 -0.008 0.000 0.945 71 Q CB 0.818 29.551 28.738 -0.009 0.000 1.122 71 Q HN 0.414 nan 8.270 nan 0.000 0.508 72 S N -0.604 115.102 115.700 0.010 0.000 2.651 72 S HA 0.282 4.751 4.470 -0.001 0.000 0.259 72 S C 0.299 174.957 174.600 0.096 0.000 1.073 72 S CA -0.211 58.026 58.200 0.062 0.000 1.090 72 S CB 1.412 64.636 63.200 0.040 0.000 1.042 72 S HN 0.065 nan 8.310 nan 0.000 0.581 73 I N 2.085 122.677 120.570 0.037 0.000 2.382 73 I HA 0.397 4.566 4.170 -0.001 0.000 0.286 73 I C 1.122 177.218 176.117 -0.034 0.000 1.002 73 I CA -0.080 61.237 61.300 0.029 0.000 1.135 73 I CB 0.919 38.970 38.000 0.086 0.000 1.288 73 I HN 0.214 nan 8.210 nan 0.000 0.448 74 G N 4.173 112.913 108.800 -0.100 0.000 2.887 74 G HA2 0.452 4.411 3.960 -0.001 0.000 0.211 74 G HA3 0.452 4.411 3.960 -0.001 0.000 0.211 74 G C 0.549 175.384 174.900 -0.108 0.000 1.152 74 G CA 0.197 45.229 45.100 -0.113 0.000 0.769 74 G HN 0.789 nan 8.290 nan 0.000 0.541 75 G N -1.275 107.477 108.800 -0.079 0.000 2.596 75 G HA2 0.452 4.411 3.960 -0.001 0.000 0.296 75 G HA3 0.452 4.411 3.960 -0.001 0.000 0.296 75 G C -2.079 172.884 174.900 0.104 0.000 1.513 75 G CA -0.414 44.688 45.100 0.004 0.000 0.851 75 G HN 0.408 nan 8.290 nan 0.000 0.548 76 V N 1.918 121.931 119.914 0.165 0.000 2.656 76 V HA 0.547 4.666 4.120 -0.001 0.000 0.307 76 V C 0.014 176.166 176.094 0.097 0.000 1.051 76 V CA -0.703 61.654 62.300 0.096 0.000 0.893 76 V CB 1.773 33.515 31.823 -0.135 0.000 0.999 76 V HN 0.707 nan 8.190 nan 0.000 0.426 77 I N 5.210 125.834 120.570 0.090 0.000 2.440 77 I HA 0.493 4.663 4.170 -0.001 0.000 0.294 77 I C -0.571 175.552 176.117 0.009 0.000 0.995 77 I CA -0.328 60.940 61.300 -0.055 0.000 1.306 77 I CB 1.303 39.300 38.000 -0.005 0.000 1.407 77 I HN 0.338 nan 8.210 nan 0.000 0.501 78 L N 4.840 126.054 121.223 -0.015 0.000 2.354 78 L HA 0.496 4.835 4.340 -0.001 0.000 0.264 78 L C -0.411 176.553 176.870 0.156 0.000 1.008 78 L CA -0.731 54.174 54.840 0.109 0.000 0.819 78 L CB 1.939 44.072 42.059 0.122 0.000 1.339 78 L HN 0.347 nan 8.230 nan 0.000 0.420 79 F N 0.509 120.486 119.950 0.045 0.000 2.435 79 F HA 0.134 4.661 4.527 -0.001 0.000 0.316 79 F C 1.794 177.678 175.800 0.141 0.000 1.220 79 F CA 0.220 58.254 58.000 0.057 0.000 1.241 79 F CB 0.451 39.484 39.000 0.054 0.000 1.234 79 F HN 0.525 nan 8.300 nan 0.000 0.569 80 H N 0.688 119.552 119.070 -0.342 0.000 2.265 80 H HA -0.221 4.334 4.556 -0.001 0.000 0.295 80 H C 2.108 177.494 175.328 0.097 0.000 1.084 80 H CA 1.816 57.811 56.048 -0.089 0.000 1.261 80 H CB -0.055 29.587 29.762 -0.201 0.000 1.360 80 H HN 0.802 nan 8.280 nan 0.000 0.487 81 E N -0.310 119.940 120.200 0.083 0.000 2.103 81 E HA -0.278 4.071 4.350 -0.001 0.000 0.229 81 E C 2.030 178.679 176.600 0.083 0.000 1.061 81 E CA 2.810 59.237 56.400 0.046 0.000 0.916 81 E CB -0.320 29.453 29.700 0.121 0.000 0.806 81 E HN 0.506 nan 8.360 nan 0.000 0.489 82 T N 1.459 116.056 114.554 0.073 0.000 2.714 82 T HA -0.231 4.118 4.350 -0.001 0.000 0.268 82 T C 1.720 176.446 174.700 0.043 0.000 1.036 82 T CA 1.390 63.469 62.100 -0.035 0.000 1.148 82 T CB -0.448 68.469 68.868 0.080 0.000 0.856 82 T HN 0.246 nan 8.240 nan 0.000 0.462 83 L N -0.034 121.267 121.223 0.130 0.000 2.551 83 L HA -0.056 4.283 4.340 -0.001 0.000 0.230 83 L C 1.092 177.836 176.870 -0.211 0.000 1.163 83 L CA 1.449 56.300 54.840 0.019 0.000 0.826 83 L CB -0.588 41.515 42.059 0.074 0.000 0.943 83 L HN 0.342 nan 8.230 nan 0.000 0.452 84 Y N -2.286 118.028 120.300 0.023 0.000 2.452 84 Y HA 0.269 4.818 4.550 -0.001 0.000 0.262 84 Y C 1.122 177.007 175.900 -0.025 0.000 1.089 84 Y CA -0.738 57.364 58.100 0.004 0.000 1.262 84 Y CB -0.098 38.339 38.460 -0.039 0.000 1.236 84 Y HN 0.057 nan 8.280 nan 0.000 0.512 85 Q N 2.093 121.881 119.800 -0.020 0.000 2.354 85 Q HA 0.018 4.357 4.340 -0.001 0.000 0.310 85 Q C -0.450 175.613 176.000 0.105 0.000 1.104 85 Q CA 0.782 56.483 55.803 -0.171 0.000 0.968 85 Q CB 0.462 28.740 28.738 -0.768 0.000 1.251 85 Q HN 0.177 nan 8.270 nan 0.000 0.411 86 K N 2.322 122.830 120.400 0.179 0.000 2.221 86 K HA 0.166 4.486 4.320 -0.001 0.000 0.258 86 K C -0.708 176.118 176.600 0.377 0.000 0.944 86 K CA -0.808 55.648 56.287 0.282 0.000 0.823 86 K CB 1.155 33.747 32.500 0.154 0.000 1.113 86 K HN 0.603 nan 8.250 nan 0.000 0.431 87 D N 0.935 121.521 120.400 0.311 0.000 2.354 87 D HA 0.054 4.693 4.640 -0.001 0.000 0.247 87 D C 0.605 176.966 176.300 0.102 0.000 1.138 87 D CA -0.220 53.876 54.000 0.160 0.000 0.958 87 D CB 1.063 41.783 40.800 -0.133 0.000 1.144 87 D HN 0.341 nan 8.370 nan 0.000 0.458 88 S N 0.664 116.407 115.700 0.072 0.000 2.472 88 S HA -0.339 4.131 4.470 -0.001 0.000 0.292 88 S C 1.302 175.931 174.600 0.049 0.000 1.175 88 S CA 2.238 60.472 58.200 0.057 0.000 1.249 88 S CB -0.662 62.561 63.200 0.037 0.000 1.208 88 S HN 0.688 nan 8.310 nan 0.000 0.442 89 Q N 0.641 120.462 119.800 0.035 0.000 2.283 89 Q HA 0.397 4.736 4.340 -0.001 0.000 0.223 89 Q C 1.140 177.166 176.000 0.044 0.000 0.918 89 Q CA 0.542 56.365 55.803 0.033 0.000 0.952 89 Q CB -0.612 28.139 28.738 0.022 0.000 1.030 89 Q HN 0.663 nan 8.270 nan 0.000 0.452 90 G N 0.616 109.453 108.800 0.061 0.000 2.203 90 G HA2 -0.387 3.573 3.960 -0.001 0.000 0.263 90 G HA3 -0.387 3.573 3.960 -0.001 0.000 0.263 90 G C 0.069 175.018 174.900 0.082 0.000 1.012 90 G CA 0.571 45.715 45.100 0.073 0.000 0.749 90 G HN 0.325 nan 8.290 nan 0.000 0.512 91 K N 0.339 120.786 120.400 0.078 0.000 2.258 91 K HA 0.575 4.894 4.320 -0.001 0.000 0.284 91 K C 0.943 177.620 176.600 0.128 0.000 1.051 91 K CA -0.760 55.570 56.287 0.071 0.000 0.923 91 K CB 0.261 32.777 32.500 0.027 0.000 1.046 91 K HN 0.193 nan 8.250 nan 0.000 0.474 92 L N 6.202 127.505 121.223 0.134 0.000 2.513 92 L HA 0.009 4.348 4.340 -0.001 0.000 0.272 92 L C 0.822 177.845 176.870 0.255 0.000 1.187 92 L CA -0.170 54.788 54.840 0.197 0.000 0.895 92 L CB 0.077 42.210 42.059 0.124 0.000 1.147 92 L HN 0.781 nan 8.230 nan 0.000 0.483 93 F N 2.296 122.300 119.950 0.091 0.000 2.192 93 F HA -0.235 4.291 4.527 -0.001 0.000 0.301 93 F C 2.509 178.417 175.800 0.181 0.000 1.079 93 F CA 1.515 59.624 58.000 0.181 0.000 1.303 93 F CB -0.518 38.608 39.000 0.210 0.000 1.024 93 F HN 0.559 nan 8.300 nan 0.000 0.494 94 R N 0.698 121.369 120.500 0.284 0.000 2.097 94 R HA -0.213 4.126 4.340 -0.001 0.000 0.236 94 R C 1.935 178.289 176.300 0.091 0.000 1.135 94 R CA 2.170 58.350 56.100 0.133 0.000 0.934 94 R CB -0.533 29.795 30.300 0.046 0.000 0.846 94 R HN 0.224 nan 8.270 nan 0.000 0.431 95 N N 0.592 119.341 118.700 0.082 0.000 2.396 95 N HA -0.081 4.658 4.740 -0.001 0.000 0.180 95 N C 1.901 177.438 175.510 0.045 0.000 1.028 95 N CA 1.120 54.202 53.050 0.053 0.000 0.893 95 N CB -0.074 38.441 38.487 0.047 0.000 0.967 95 N HN 0.388 nan 8.380 nan 0.000 0.440 96 I N 0.772 121.375 120.570 0.055 0.000 2.454 96 I HA -0.195 3.974 4.170 -0.001 0.000 0.254 96 I C 1.929 178.065 176.117 0.032 0.000 1.156 96 I CA 0.877 62.194 61.300 0.029 0.000 1.433 96 I CB -0.056 37.941 38.000 -0.005 0.000 1.082 96 I HN 0.059 nan 8.210 nan 0.000 0.432 97 L N 0.098 121.340 121.223 0.031 0.000 2.202 97 L HA -0.062 4.277 4.340 -0.001 0.000 0.205 97 L C 2.546 179.413 176.870 -0.006 0.000 1.083 97 L CA 0.715 55.543 54.840 -0.020 0.000 0.790 97 L CB -0.420 41.580 42.059 -0.098 0.000 0.942 97 L HN 0.132 nan 8.230 nan 0.000 0.452 98 K N 0.880 121.287 120.400 0.011 0.000 2.002 98 K HA -0.257 4.062 4.320 -0.001 0.000 0.209 98 K C 1.978 178.585 176.600 0.011 0.000 1.048 98 K CA 1.768 58.063 56.287 0.014 0.000 0.930 98 K CB 0.039 32.551 32.500 0.021 0.000 0.714 98 K HN 0.151 nan 8.250 nan 0.000 0.438 99 E N 0.865 121.073 120.200 0.014 0.000 2.048 99 E HA -0.224 4.125 4.350 -0.001 0.000 0.202 99 E C 1.252 177.857 176.600 0.008 0.000 1.021 99 E CA 1.894 58.301 56.400 0.012 0.000 0.825 99 E CB 0.084 29.792 29.700 0.013 0.000 0.756 99 E HN 0.217 nan 8.360 nan 0.000 0.454 100 K N -0.918 119.487 120.400 0.008 0.000 2.633 100 K HA -0.046 4.274 4.320 -0.001 0.000 0.193 100 K C 1.142 177.742 176.600 0.001 0.000 1.033 100 K CA 0.455 56.745 56.287 0.006 0.000 0.980 100 K CB 0.017 32.523 32.500 0.010 0.000 0.800 100 K HN 0.457 nan 8.250 nan 0.000 0.493 101 G N 1.361 110.161 108.800 0.000 0.000 2.253 101 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.251 101 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.251 101 G C 0.393 175.289 174.900 -0.007 0.000 0.998 101 G CA -0.074 45.024 45.100 -0.003 0.000 0.621 101 G HN 0.263 nan 8.290 nan 0.000 0.524 102 I N 1.180 121.744 120.570 -0.009 0.000 2.938 102 I HA 0.303 4.472 4.170 -0.001 0.000 0.285 102 I C 1.035 177.157 176.117 0.008 0.000 1.182 102 I CA -0.317 60.976 61.300 -0.012 0.000 1.388 102 I CB 1.017 38.999 38.000 -0.030 0.000 1.390 102 I HN -0.040 nan 8.210 nan 0.000 0.600 103 V N 5.336 125.271 119.914 0.035 0.000 2.532 103 V HA 0.232 4.351 4.120 -0.001 0.000 0.295 103 V C 0.059 176.262 176.094 0.181 0.000 1.041 103 V CA -0.816 61.544 62.300 0.101 0.000 0.926 103 V CB 1.602 33.488 31.823 0.106 0.000 0.992 103 V HN 0.364 nan 8.190 nan 0.000 0.457 104 V N 3.283 123.277 119.914 0.134 0.000 2.508 104 V HA 0.602 4.721 4.120 -0.001 0.000 0.281 104 V C 0.865 176.920 176.094 -0.066 0.000 1.041 104 V CA 0.209 62.537 62.300 0.046 0.000 1.016 104 V CB 0.758 32.584 31.823 0.006 0.000 0.984 104 V HN 1.037 nan 8.190 nan 0.000 0.478 105 G N 3.657 112.255 108.800 -0.337 0.000 2.473 105 G HA2 0.751 4.711 3.960 -0.001 0.000 0.321 105 G HA3 0.751 4.711 3.960 -0.001 0.000 0.321 105 G C -1.566 172.957 174.900 -0.628 0.000 1.200 105 G CA -0.583 43.834 45.100 -1.139 0.000 0.963 105 G HN 0.598 nan 8.290 nan 0.000 0.483 106 I N -0.259 119.912 120.570 -0.664 0.000 2.571 106 I HA 0.388 4.557 4.170 -0.001 0.000 0.289 106 I C -0.244 175.628 176.117 -0.409 0.000 1.115 106 I CA -1.034 59.965 61.300 -0.502 0.000 1.045 106 I CB 2.093 39.617 38.000 -0.793 0.000 1.238 106 I HN 0.410 nan 8.210 nan 0.000 0.424 107 K N 6.892 127.148 120.400 -0.240 0.000 2.351 107 K HA 0.203 4.523 4.320 -0.001 0.000 0.287 107 K C 0.516 176.990 176.600 -0.211 0.000 1.068 107 K CA 0.048 56.252 56.287 -0.138 0.000 0.998 107 K CB 0.361 32.879 32.500 0.030 0.000 0.968 107 K HN 0.724 nan 8.250 nan 0.000 0.464 108 L N 3.108 124.230 121.223 -0.169 0.000 2.599 108 L HA -0.045 4.295 4.340 -0.001 0.000 0.230 108 L C 0.455 177.264 176.870 -0.102 0.000 1.141 108 L CA 0.512 55.284 54.840 -0.114 0.000 0.877 108 L CB -0.535 41.525 42.059 0.001 0.000 1.009 108 L HN 0.735 nan 8.230 nan 0.000 0.447 129 G N 2.163 110.995 108.800 0.053 0.000 2.147 129 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.244 129 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.244 129 G C 0.578 175.516 174.900 0.063 0.000 1.005 129 G CA 0.542 45.669 45.100 0.045 0.000 0.713 129 G HN 0.604 nan 8.290 nan 0.000 0.515 130 L N 0.242 121.511 121.223 0.077 0.000 2.500 130 L HA 0.507 4.846 4.340 -0.001 0.000 0.219 130 L C 2.421 179.337 176.870 0.077 0.000 1.057 130 L CA 1.991 56.894 54.840 0.104 0.000 0.854 130 L CB 0.223 42.362 42.059 0.134 0.000 1.078 130 L HN 0.301 nan 8.230 nan 0.000 0.480 131 S N -0.893 114.833 115.700 0.043 0.000 2.603 131 S HA -0.057 4.412 4.470 -0.001 0.000 0.229 131 S C 1.416 176.033 174.600 0.030 0.000 0.972 131 S CA 1.179 59.397 58.200 0.029 0.000 0.935 131 S CB -0.067 63.139 63.200 0.009 0.000 0.769 131 S HN 0.531 nan 8.310 nan 0.000 0.536 132 E N 0.572 120.791 120.200 0.031 0.000 2.175 132 E HA 0.280 4.629 4.350 -0.001 0.000 0.195 132 E C 2.137 178.743 176.600 0.009 0.000 0.934 132 E CA 0.301 56.710 56.400 0.014 0.000 0.870 132 E CB -0.271 29.432 29.700 0.005 0.000 0.838 132 E HN 0.262 nan 8.360 nan 0.000 0.474 133 R N 0.105 120.618 120.500 0.021 0.000 2.105 133 R HA -0.107 4.232 4.340 -0.001 0.000 0.239 133 R C 2.000 178.364 176.300 0.106 0.000 1.135 133 R CA 1.533 57.633 56.100 0.000 0.000 0.967 133 R CB -0.471 29.871 30.300 0.070 0.000 0.861 133 R HN 0.247 nan 8.270 nan 0.000 0.442 134 C N -0.693 118.712 119.300 0.174 0.000 2.489 134 C HA 0.022 4.481 4.460 -0.001 0.000 0.279 134 C C 2.830 177.903 174.990 0.139 0.000 1.266 134 C CA 0.544 59.692 59.018 0.216 0.000 1.707 134 C CB -1.008 26.815 27.740 0.138 0.000 2.059 134 C HN 0.625 nan 8.230 nan 0.000 0.481 135 A N 0.306 123.169 122.820 0.072 0.000 1.915 135 A HA -0.343 3.977 4.320 -0.001 0.000 0.220 135 A C 2.032 179.637 177.584 0.035 0.000 1.198 135 A CA 2.712 54.775 52.037 0.042 0.000 0.647 135 A CB -0.857 18.155 19.000 0.020 0.000 0.825 135 A HN 0.639 nan 8.150 nan 0.000 0.456 136 Q N -1.478 118.322 119.800 0.001 0.000 1.967 136 Q HA -0.183 4.156 4.340 -0.001 0.000 0.202 136 Q C 1.833 177.831 176.000 -0.004 0.000 0.985 136 Q CA 2.212 57.990 55.803 -0.040 0.000 0.839 136 Q CB -0.720 27.938 28.738 -0.134 0.000 0.906 136 Q HN 0.643 nan 8.270 nan 0.000 0.423 137 Y N 0.720 121.032 120.300 0.021 0.000 2.133 137 Y HA -0.344 4.205 4.550 -0.001 0.000 0.279 137 Y C 2.281 178.176 175.900 -0.008 0.000 1.209 137 Y CA 2.031 60.132 58.100 0.002 0.000 1.152 137 Y CB -0.671 37.777 38.460 -0.019 0.000 0.961 137 Y HN 0.176 nan 8.280 nan 0.000 0.512 138 K N 0.692 121.190 120.400 0.163 0.000 2.002 138 K HA -0.178 4.141 4.320 -0.001 0.000 0.209 138 K C 1.862 178.501 176.600 0.066 0.000 1.048 138 K CA 1.925 58.269 56.287 0.094 0.000 0.930 138 K CB -0.288 32.253 32.500 0.068 0.000 0.714 138 K HN 0.244 nan 8.250 nan 0.000 0.438 139 K N 0.210 120.641 120.400 0.052 0.000 2.074 139 K HA -0.151 4.168 4.320 -0.001 0.000 0.209 139 K C 0.982 177.601 176.600 0.032 0.000 1.048 139 K CA 1.792 58.100 56.287 0.035 0.000 0.926 139 K CB -0.245 32.271 32.500 0.026 0.000 0.713 139 K HN 0.230 nan 8.250 nan 0.000 0.444 140 D N -0.306 120.116 120.400 0.037 0.000 2.346 140 D HA 0.071 4.710 4.640 -0.001 0.000 0.248 140 D C 0.491 176.787 176.300 -0.008 0.000 1.173 140 D CA 0.664 54.665 54.000 0.001 0.000 0.878 140 D CB 0.104 40.891 40.800 -0.022 0.000 0.919 140 D HN 0.414 nan 8.370 nan 0.000 0.513 141 G N -0.395 108.417 108.800 0.021 0.000 2.147 141 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.244 141 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.244 141 G C 0.220 175.136 174.900 0.027 0.000 1.005 141 G CA 0.156 45.268 45.100 0.020 0.000 0.713 141 G HN 0.304 nan 8.290 nan 0.000 0.515 142 V N 0.041 119.981 119.914 0.042 0.000 2.472 142 V HA 0.533 4.652 4.120 -0.001 0.000 0.290 142 V C 0.462 176.585 176.094 0.049 0.000 1.037 142 V CA -0.363 61.943 62.300 0.012 0.000 0.908 142 V CB 1.842 33.645 31.823 -0.033 0.000 0.985 142 V HN 0.190 nan 8.190 nan 0.000 0.454 143 D N 2.686 123.146 120.400 0.100 0.000 2.469 143 D HA 0.242 4.882 4.640 -0.001 0.000 0.213 143 D C -0.327 176.145 176.300 0.287 0.000 1.135 143 D CA 0.618 54.718 54.000 0.165 0.000 0.834 143 D CB 1.051 41.948 40.800 0.161 0.000 1.009 143 D HN 0.563 nan 8.370 nan 0.000 0.507 144 F N -1.125 118.817 119.950 -0.014 0.000 2.672 144 F HA 0.601 5.127 4.527 -0.002 0.000 0.311 144 F C -0.669 175.126 175.800 -0.009 0.000 1.113 144 F CA -1.227 56.768 58.000 -0.009 0.000 0.996 144 F CB 0.909 39.902 39.000 -0.011 0.000 1.286 144 F HN -0.209 nan 8.300 nan 0.000 0.441 145 G N 1.496 110.350 108.800 0.092 0.000 2.552 145 G HA2 0.612 4.571 3.960 -0.001 0.000 0.324 145 G HA3 0.612 4.571 3.960 -0.001 0.000 0.324 145 G C -1.838 173.158 174.900 0.159 0.000 1.217 145 G CA -1.192 43.914 45.100 0.010 0.000 0.989 145 G HN 0.903 nan 8.290 nan 0.000 0.490 146 K N 0.326 120.785 120.400 0.098 0.000 2.790 146 K HA 0.134 4.454 4.320 -0.001 0.000 0.253 146 K C -1.728 174.895 176.600 0.039 0.000 1.082 146 K CA -0.728 55.646 56.287 0.146 0.000 1.067 146 K CB 1.187 33.737 32.500 0.083 0.000 1.284 146 K HN 0.537 nan 8.250 nan 0.000 0.529 147 W N 6.179 127.238 121.300 -0.401 0.000 2.391 147 W HA 0.452 5.111 4.660 -0.002 0.000 0.311 147 W C -1.044 175.262 176.519 -0.356 0.000 1.087 147 W CA -0.700 56.247 57.345 -0.663 0.000 1.209 147 W CB 1.110 29.628 29.460 -1.571 0.000 1.273 147 W HN 0.630 nan 8.180 nan 0.000 0.482 160 S N 2.867 118.567 115.700 0.000 0.000 2.380 160 S HA -0.173 4.296 4.470 -0.001 0.000 0.229 160 S C 1.824 176.427 174.600 0.004 0.000 1.043 160 S CA 2.193 60.394 58.200 0.001 0.000 1.038 160 S CB -0.645 62.561 63.200 0.010 0.000 0.872 160 S HN 0.770 nan 8.310 nan 0.000 0.456 161 L N 1.674 122.902 121.223 0.008 0.000 1.994 161 L HA 0.063 4.402 4.340 -0.001 0.000 0.208 161 L C 2.615 179.492 176.870 0.011 0.000 1.071 161 L CA 2.249 57.096 54.840 0.011 0.000 0.745 161 L CB -1.433 40.633 42.059 0.012 0.000 0.892 161 L HN 0.366 nan 8.230 nan 0.000 0.431 162 A N -0.177 122.648 122.820 0.008 0.000 1.842 162 A HA -0.278 4.041 4.320 -0.001 0.000 0.217 162 A C 2.319 179.906 177.584 0.006 0.000 1.206 162 A CA 2.389 54.431 52.037 0.008 0.000 0.630 162 A CB -1.229 17.773 19.000 0.005 0.000 0.839 162 A HN 0.476 nan 8.150 nan 0.000 0.447 163 I N -0.483 120.084 120.570 -0.005 0.000 2.181 163 I HA -0.393 3.776 4.170 -0.001 0.000 0.247 163 I C 2.843 178.957 176.117 -0.005 0.000 1.081 163 I CA 2.239 63.531 61.300 -0.013 0.000 1.340 163 I CB -0.137 37.846 38.000 -0.028 0.000 1.036 163 I HN 0.597 nan 8.210 nan 0.000 0.417 164 Q N -0.022 119.779 119.800 0.003 0.000 2.245 164 Q HA -0.181 4.158 4.340 -0.001 0.000 0.201 164 Q C 1.955 177.967 176.000 0.019 0.000 0.955 164 Q CA 0.830 56.639 55.803 0.010 0.000 0.870 164 Q CB 0.217 28.963 28.738 0.013 0.000 0.945 164 Q HN 0.440 nan 8.270 nan 0.000 0.461 165 E N 1.198 121.411 120.200 0.022 0.000 2.001 165 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 165 E C 1.607 178.231 176.600 0.040 0.000 0.994 165 E CA 1.702 58.122 56.400 0.032 0.000 0.815 165 E CB -0.719 29.001 29.700 0.033 0.000 0.770 165 E HN 0.695 nan 8.360 nan 0.000 0.453 166 N N 0.689 119.416 118.700 0.045 0.000 2.417 166 N HA -0.129 4.610 4.740 -0.001 0.000 0.187 166 N C 1.787 177.324 175.510 0.045 0.000 1.027 166 N CA 1.004 54.096 53.050 0.070 0.000 0.891 166 N CB -0.020 38.507 38.487 0.067 0.000 0.956 166 N HN 0.059 nan 8.380 nan 0.000 0.442 167 A N 2.251 125.080 122.820 0.015 0.000 1.840 167 A HA -0.122 4.197 4.320 -0.001 0.000 0.214 167 A C 2.093 179.670 177.584 -0.012 0.000 1.198 167 A CA 1.194 53.223 52.037 -0.013 0.000 0.608 167 A CB -0.521 18.471 19.000 -0.014 0.000 0.839 167 A HN 0.351 nan 8.150 nan 0.000 0.443 168 N N 0.877 119.589 118.700 0.019 0.000 2.223 168 N HA -0.114 4.625 4.740 -0.001 0.000 0.185 168 N C 1.846 177.305 175.510 -0.085 0.000 1.016 168 N CA 1.370 54.442 53.050 0.038 0.000 0.863 168 N CB -0.570 37.975 38.487 0.096 0.000 0.983 168 N HN 0.493 nan 8.380 nan 0.000 0.429 169 A N 2.298 125.093 122.820 -0.041 0.000 1.834 169 A HA -0.103 4.217 4.320 -0.001 0.000 0.216 169 A C 2.403 179.893 177.584 -0.156 0.000 1.203 169 A CA 1.035 53.035 52.037 -0.062 0.000 0.621 169 A CB -1.087 17.959 19.000 0.077 0.000 0.841 169 A HN 0.161 nan 8.150 nan 0.000 0.446 170 L N -0.774 120.412 121.223 -0.061 0.000 1.997 170 L HA -0.374 3.966 4.340 -0.001 0.000 0.227 170 L C 3.114 179.849 176.870 -0.225 0.000 1.087 170 L CA 1.802 56.614 54.840 -0.047 0.000 0.797 170 L CB -0.839 41.204 42.059 -0.027 0.000 0.902 170 L HN 0.523 nan 8.230 nan 0.000 0.441 171 A N -0.096 122.592 122.820 -0.220 0.000 1.929 171 A HA -0.336 3.984 4.320 -0.001 0.000 0.221 171 A C 2.281 179.600 177.584 -0.441 0.000 1.211 171 A CA 2.682 54.554 52.037 -0.275 0.000 0.657 171 A CB -0.751 18.166 19.000 -0.138 0.000 0.827 171 A HN 0.481 nan 8.150 nan 0.000 0.462 172 R N -2.148 118.034 120.500 -0.530 0.000 2.066 172 R HA -0.110 4.229 4.340 -0.001 0.000 0.232 172 R C 2.318 178.407 176.300 -0.351 0.000 1.131 172 R CA 1.584 57.409 56.100 -0.459 0.000 0.955 172 R CB -0.722 29.347 30.300 -0.384 0.000 0.851 172 R HN 0.771 nan 8.270 nan 0.000 0.432 173 Y N 1.517 121.504 120.300 -0.520 0.000 2.207 173 Y HA -0.138 4.412 4.550 -0.001 0.000 0.287 173 Y C 2.144 177.836 175.900 -0.346 0.000 1.156 173 Y CA 0.935 58.679 58.100 -0.593 0.000 1.182 173 Y CB -0.608 37.189 38.460 -1.105 0.000 0.979 173 Y HN 0.021 nan 8.280 nan 0.000 0.521 174 A N -0.439 121.805 122.820 -0.961 0.000 1.930 174 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 174 A C 2.538 179.882 177.584 -0.401 0.000 1.175 174 A CA 1.684 53.224 52.037 -0.828 0.000 0.627 174 A CB -1.336 17.310 19.000 -0.590 0.000 0.815 174 A HN 0.536 nan 8.150 nan 0.000 0.443 175 S N -0.564 114.957 115.700 -0.298 0.000 2.423 175 S HA -0.055 4.415 4.470 -0.001 0.000 0.231 175 S C 1.841 176.361 174.600 -0.134 0.000 1.014 175 S CA 1.141 59.243 58.200 -0.163 0.000 0.965 175 S CB -0.526 62.604 63.200 -0.117 0.000 0.785 175 S HN 0.493 nan 8.310 nan 0.000 0.495 176 I N 0.876 121.350 120.570 -0.161 0.000 2.233 176 I HA -0.174 3.996 4.170 -0.001 0.000 0.243 176 I C 2.506 178.586 176.117 -0.062 0.000 1.093 176 I CA 0.845 62.090 61.300 -0.091 0.000 1.380 176 I CB -0.686 37.269 38.000 -0.074 0.000 1.067 176 I HN 0.392 nan 8.210 nan 0.000 0.413 177 C N 0.720 119.969 119.300 -0.084 0.000 2.398 177 C HA -0.208 4.251 4.460 -0.001 0.000 0.276 177 C C 2.741 177.710 174.990 -0.036 0.000 1.222 177 C CA 0.851 59.850 59.018 -0.032 0.000 1.746 177 C CB -1.377 26.333 27.740 -0.050 0.000 2.039 177 C HN 0.534 nan 8.230 nan 0.000 0.470 178 Q N 0.087 119.845 119.800 -0.069 0.000 2.364 178 Q HA -0.188 4.151 4.340 -0.001 0.000 0.209 178 Q C 2.149 178.118 176.000 -0.051 0.000 0.977 178 Q CA 0.891 56.660 55.803 -0.057 0.000 0.885 178 Q CB -0.260 28.439 28.738 -0.066 0.000 0.941 178 Q HN 0.709 nan 8.270 nan 0.000 0.464 179 Q N 0.281 120.057 119.800 -0.041 0.000 2.269 179 Q HA 0.020 4.359 4.340 -0.001 0.000 0.201 179 Q C 0.396 176.387 176.000 -0.015 0.000 0.946 179 Q CA 0.640 56.426 55.803 -0.029 0.000 0.877 179 Q CB 0.394 29.118 28.738 -0.023 0.000 0.963 179 Q HN 0.403 nan 8.270 nan 0.000 0.472 180 N N 0.410 119.108 118.700 -0.004 0.000 2.839 180 N HA 0.140 4.880 4.740 -0.001 0.000 0.314 180 N C 0.171 175.691 175.510 0.018 0.000 1.449 180 N CA 0.267 53.325 53.050 0.014 0.000 1.050 180 N CB 0.676 39.184 38.487 0.035 0.000 1.364 180 N HN 0.166 nan 8.380 nan 0.000 0.512 181 G N 0.846 109.646 108.800 0.000 0.000 2.473 181 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.307 181 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.307 181 G C -0.002 174.913 174.900 0.025 0.000 0.937 181 G CA 0.628 45.729 45.100 0.002 0.000 0.947 181 G HN 0.402 nan 8.290 nan 0.000 0.513 182 L N -1.193 120.047 121.223 0.029 0.000 2.330 182 L HA 0.594 4.933 4.340 -0.001 0.000 0.271 182 L C 0.220 177.126 176.870 0.060 0.000 1.013 182 L CA -1.218 53.659 54.840 0.062 0.000 0.816 182 L CB 2.279 44.378 42.059 0.066 0.000 1.287 182 L HN -0.120 nan 8.230 nan 0.000 0.435 183 V N 3.833 123.819 119.914 0.121 0.000 2.257 183 V HA 0.217 4.336 4.120 -0.001 0.000 0.269 183 V C -1.969 174.199 176.094 0.123 0.000 1.040 183 V CA -1.622 60.735 62.300 0.094 0.000 0.813 183 V CB 1.252 33.115 31.823 0.066 0.000 1.065 183 V HN 0.556 nan 8.190 nan 0.000 0.457 184 P HA 0.027 nan 4.420 nan 0.000 0.261 184 P C -0.255 177.072 177.300 0.045 0.000 1.183 184 P CA 0.481 63.560 63.100 -0.035 0.000 0.761 184 P CB 0.806 32.307 31.700 -0.330 0.000 0.785 185 I N 4.480 125.157 120.570 0.179 0.000 2.316 185 I HA 0.069 4.238 4.170 -0.001 0.000 0.286 185 I C 0.436 176.646 176.117 0.156 0.000 1.107 185 I CA -0.951 60.442 61.300 0.156 0.000 1.219 185 I CB 0.918 39.059 38.000 0.233 0.000 1.455 185 I HN 0.037 nan 8.210 nan 0.000 0.498 186 V N 5.938 125.886 119.914 0.056 0.000 2.475 186 V HA -0.068 4.052 4.120 -0.001 0.000 0.292 186 V C 0.567 176.688 176.094 0.046 0.000 1.003 186 V CA 0.569 62.893 62.300 0.039 0.000 1.120 186 V CB 0.252 32.008 31.823 -0.111 0.000 0.937 186 V HN 0.667 nan 8.190 nan 0.000 0.476 187 E N 6.702 126.966 120.200 0.107 0.000 2.176 187 E HA 0.385 4.734 4.350 -0.001 0.000 0.267 187 E C -1.975 174.656 176.600 0.051 0.000 0.893 187 E CA -1.736 54.705 56.400 0.067 0.000 0.761 187 E CB 2.263 32.018 29.700 0.091 0.000 1.133 187 E HN 0.386 nan 8.360 nan 0.000 0.409 188 P HA 0.060 nan 4.420 nan 0.000 0.211 188 P C -0.482 176.825 177.300 0.012 0.000 1.188 188 P CA 0.553 63.651 63.100 -0.003 0.000 0.904 188 P CB 0.356 32.039 31.700 -0.029 0.000 0.765 198 L N 1.190 122.514 121.223 0.169 0.000 2.072 198 L HA 0.079 4.418 4.340 -0.001 0.000 0.205 198 L C 2.161 179.029 176.870 -0.003 0.000 1.079 198 L CA 1.948 56.734 54.840 -0.090 0.000 0.752 198 L CB -0.155 41.476 42.059 -0.712 0.000 0.906 198 L HN 0.273 nan 8.230 nan 0.000 0.436 199 E N -1.694 118.541 120.200 0.059 0.000 2.209 199 E HA -0.345 4.005 4.350 -0.001 0.000 0.196 199 E C 2.007 178.699 176.600 0.152 0.000 0.993 199 E CA 1.385 57.837 56.400 0.086 0.000 0.819 199 E CB -0.081 29.677 29.700 0.097 0.000 0.745 199 E HN 0.742 nan 8.360 nan 0.000 0.477 200 H N -0.252 118.871 119.070 0.089 0.000 2.294 200 H HA -0.076 4.483 4.556 0.005 0.000 0.306 200 H C 2.242 177.631 175.328 0.100 0.000 1.065 200 H CA 1.943 58.064 56.048 0.123 0.000 1.343 200 H CB -0.831 28.990 29.762 0.100 0.000 1.396 200 H HN 0.280 nan 8.280 nan 0.000 0.506 201 C N 0.879 120.192 119.300 0.021 0.000 2.403 201 C HA -0.176 4.283 4.460 -0.001 0.000 0.277 201 C C 2.752 177.705 174.990 -0.061 0.000 1.248 201 C CA 1.927 60.910 59.018 -0.058 0.000 1.762 201 C CB -1.185 26.564 27.740 0.017 0.000 2.014 201 C HN 0.776 nan 8.230 nan 0.000 0.486 202 Q N -1.438 118.360 119.800 -0.004 0.000 2.050 202 Q HA -0.228 4.111 4.340 -0.001 0.000 0.202 202 Q C 2.172 178.215 176.000 0.072 0.000 0.980 202 Q CA 1.981 57.803 55.803 0.031 0.000 0.840 202 Q CB -0.529 28.237 28.738 0.047 0.000 0.898 202 Q HN 0.837 nan 8.270 nan 0.000 0.424 203 Y N 0.774 121.032 120.300 -0.070 0.000 2.224 203 Y HA -0.191 4.357 4.550 -0.003 0.000 0.289 203 Y C 1.856 177.699 175.900 -0.095 0.000 1.146 203 Y CA 1.392 59.453 58.100 -0.066 0.000 1.182 203 Y CB -0.462 37.966 38.460 -0.053 0.000 0.983 203 Y HN 0.038 nan 8.280 nan 0.000 0.524 204 V N -1.323 118.371 119.914 -0.366 0.000 2.270 204 V HA -0.261 3.858 4.120 -0.001 0.000 0.245 204 V C 2.280 178.232 176.094 -0.236 0.000 1.043 204 V CA 2.332 64.375 62.300 -0.429 0.000 1.014 204 V CB -1.679 29.926 31.823 -0.364 0.000 0.645 204 V HN 0.340 nan 8.190 nan 0.000 0.447 205 T N 0.133 114.610 114.554 -0.130 0.000 2.665 205 T HA -0.258 4.091 4.350 -0.001 0.000 0.268 205 T C 1.824 176.500 174.700 -0.040 0.000 1.035 205 T CA 2.171 64.235 62.100 -0.061 0.000 1.151 205 T CB -0.356 68.503 68.868 -0.015 0.000 0.862 205 T HN 0.634 nan 8.240 nan 0.000 0.438 206 E N 0.747 120.938 120.200 -0.015 0.000 2.038 206 E HA -0.128 4.221 4.350 -0.001 0.000 0.195 206 E C 2.425 179.025 176.600 0.001 0.000 1.000 206 E CA 1.010 57.429 56.400 0.032 0.000 0.803 206 E CB -0.119 29.651 29.700 0.117 0.000 0.750 206 E HN 0.367 nan 8.360 nan 0.000 0.448 207 K N 0.452 120.800 120.400 -0.086 0.000 2.103 207 K HA -0.168 4.152 4.320 -0.001 0.000 0.207 207 K C 2.093 178.642 176.600 -0.085 0.000 1.048 207 K CA 1.157 57.370 56.287 -0.124 0.000 0.930 207 K CB 0.016 32.284 32.500 -0.387 0.000 0.716 207 K HN 0.001 nan 8.250 nan 0.000 0.444 208 V N 1.429 121.285 119.914 -0.095 0.000 2.255 208 V HA -0.232 3.888 4.120 -0.001 0.000 0.243 208 V C 2.261 178.337 176.094 -0.031 0.000 1.038 208 V CA 1.452 63.714 62.300 -0.065 0.000 1.008 208 V CB -0.424 31.358 31.823 -0.068 0.000 0.645 208 V HN 0.274 nan 8.190 nan 0.000 0.449 209 L N 0.384 121.602 121.223 -0.008 0.000 2.081 209 L HA -0.245 4.095 4.340 -0.001 0.000 0.212 209 L C 2.727 179.662 176.870 0.109 0.000 1.080 209 L CA 1.684 56.554 54.840 0.050 0.000 0.754 209 L CB -0.809 41.293 42.059 0.073 0.000 0.893 209 L HN 0.400 nan 8.230 nan 0.000 0.433 210 A N -0.165 122.698 122.820 0.071 0.000 1.902 210 A HA -0.187 4.133 4.320 -0.001 0.000 0.217 210 A C 2.508 180.128 177.584 0.060 0.000 1.181 210 A CA 1.858 53.942 52.037 0.078 0.000 0.623 210 A CB -0.661 18.369 19.000 0.051 0.000 0.818 210 A HN 0.426 nan 8.150 nan 0.000 0.443 211 A N -0.647 122.185 122.820 0.019 0.000 1.929 211 A HA 0.108 4.427 4.320 -0.001 0.000 0.216 211 A C 2.206 179.775 177.584 -0.026 0.000 1.176 211 A CA 1.510 53.548 52.037 0.001 0.000 0.628 211 A CB -0.826 18.166 19.000 -0.012 0.000 0.816 211 A HN 0.364 nan 8.150 nan 0.000 0.444 212 V N -1.326 118.545 119.914 -0.072 0.000 2.233 212 V HA -0.307 3.813 4.120 -0.001 0.000 0.247 212 V C 2.378 178.297 176.094 -0.290 0.000 1.050 212 V CA 2.175 64.353 62.300 -0.203 0.000 1.010 212 V CB -1.178 30.453 31.823 -0.321 0.000 0.637 212 V HN 0.633 nan 8.190 nan 0.000 0.444 213 Y N 0.524 120.807 120.300 -0.028 0.000 2.263 213 Y HA -0.152 4.396 4.550 -0.002 0.000 0.292 213 Y C 2.470 178.363 175.900 -0.011 0.000 1.130 213 Y CA 1.742 59.825 58.100 -0.029 0.000 1.179 213 Y CB -0.497 37.937 38.460 -0.043 0.000 0.998 213 Y HN 0.188 nan 8.280 nan 0.000 0.532 214 K N 0.981 121.442 120.400 0.102 0.000 2.020 214 K HA -0.206 4.113 4.320 -0.001 0.000 0.212 214 K C 2.179 178.803 176.600 0.039 0.000 1.050 214 K CA 1.851 58.176 56.287 0.063 0.000 0.929 214 K CB -0.874 31.651 32.500 0.042 0.000 0.714 214 K HN 0.167 nan 8.250 nan 0.000 0.443 215 A N 0.663 123.497 122.820 0.024 0.000 1.883 215 A HA -0.140 4.180 4.320 -0.001 0.000 0.217 215 A C 2.371 180.010 177.584 0.092 0.000 1.186 215 A CA 1.912 53.980 52.037 0.051 0.000 0.624 215 A CB -0.890 18.137 19.000 0.044 0.000 0.822 215 A HN 0.359 nan 8.150 nan 0.000 0.444 216 L N 0.103 121.342 121.223 0.027 0.000 2.079 216 L HA -0.238 4.101 4.340 -0.001 0.000 0.210 216 L C 2.620 179.540 176.870 0.082 0.000 1.081 216 L CA 1.628 56.486 54.840 0.030 0.000 0.752 216 L CB -0.510 41.506 42.059 -0.071 0.000 0.896 216 L HN 0.562 nan 8.230 nan 0.000 0.433 217 N N 0.218 118.965 118.700 0.079 0.000 2.084 217 N HA -0.224 4.515 4.740 -0.001 0.000 0.190 217 N C 1.433 176.975 175.510 0.052 0.000 1.030 217 N CA 1.934 55.030 53.050 0.077 0.000 0.849 217 N CB -0.132 38.394 38.487 0.065 0.000 1.012 217 N HN 0.257 nan 8.380 nan 0.000 0.423 218 D N -0.327 120.070 120.400 -0.006 0.000 2.203 218 D HA -0.157 4.482 4.640 -0.001 0.000 0.199 218 D C 0.811 176.978 176.300 -0.222 0.000 0.997 218 D CA 1.174 55.098 54.000 -0.126 0.000 0.863 218 D CB -0.238 40.446 40.800 -0.193 0.000 0.928 218 D HN 0.479 nan 8.370 nan 0.000 0.458 219 H N -1.156 117.932 119.070 0.029 0.000 2.537 219 H HA 0.078 4.633 4.556 -0.001 0.000 0.295 219 H C 0.017 175.410 175.328 0.107 0.000 1.054 219 H CA 0.006 56.076 56.048 0.036 0.000 1.156 219 H CB -0.187 29.567 29.762 -0.014 0.000 1.468 219 H HN 0.198 nan 8.280 nan 0.000 0.551 220 H N -0.104 118.997 119.070 0.053 0.000 2.655 220 H HA -0.159 4.397 4.556 -0.001 0.000 0.313 220 H C -0.785 174.586 175.328 0.071 0.000 1.141 220 H CA 0.129 56.208 56.048 0.051 0.000 1.138 220 H CB -2.065 27.720 29.762 0.039 0.000 1.446 220 H HN 0.048 nan 8.280 nan 0.000 0.415 221 V N 1.777 121.717 119.914 0.043 0.000 2.455 221 V HA -0.026 4.093 4.120 -0.001 0.000 0.273 221 V C 0.828 176.916 176.094 -0.010 0.000 1.045 221 V CA -0.269 62.027 62.300 -0.006 0.000 0.976 221 V CB 0.102 31.917 31.823 -0.013 0.000 0.993 221 V HN 0.422 nan 8.190 nan 0.000 0.475 222 Y N 5.474 125.682 120.300 -0.153 0.000 2.828 222 Y HA 0.040 4.589 4.550 -0.001 0.000 0.364 222 Y C 1.222 177.084 175.900 -0.064 0.000 1.277 222 Y CA -0.012 58.013 58.100 -0.126 0.000 1.713 222 Y CB 0.029 38.418 38.460 -0.118 0.000 1.278 222 Y HN 0.636 nan 8.280 nan 0.000 0.502 223 L N 3.221 124.320 121.223 -0.208 0.000 2.083 223 L HA -0.193 4.147 4.340 -0.001 0.000 0.209 223 L C 1.893 178.658 176.870 -0.177 0.000 1.083 223 L CA 1.108 55.876 54.840 -0.121 0.000 0.752 223 L CB -0.260 41.748 42.059 -0.085 0.000 0.899 223 L HN 0.477 nan 8.230 nan 0.000 0.433 224 E N 0.729 120.660 120.200 -0.448 0.000 2.070 224 E HA -0.149 4.200 4.350 -0.001 0.000 0.197 224 E C 1.586 178.175 176.600 -0.019 0.000 1.004 224 E CA 1.294 57.510 56.400 -0.307 0.000 0.805 224 E CB -0.367 29.019 29.700 -0.524 0.000 0.744 224 E HN 0.401 nan 8.360 nan 0.000 0.451 225 G N -0.144 108.792 108.800 0.227 0.000 3.717 225 G HA2 0.267 4.226 3.960 -0.001 0.000 0.258 225 G HA3 0.267 4.226 3.960 -0.001 0.000 0.258 225 G C -0.232 174.735 174.900 0.112 0.000 1.088 225 G CA -0.047 45.206 45.100 0.255 0.000 1.737 225 G HN 0.022 nan 8.290 nan 0.000 0.648 226 T N -0.456 114.122 114.554 0.039 0.000 2.647 226 T HA 0.756 5.106 4.350 -0.001 0.000 0.295 226 T C -1.407 173.286 174.700 -0.012 0.000 1.126 226 T CA -0.402 61.703 62.100 0.008 0.000 1.040 226 T CB 1.387 70.262 68.868 0.013 0.000 1.472 226 T HN 0.106 nan 8.240 nan 0.000 0.500 227 L N 1.191 122.406 121.223 -0.013 0.000 2.612 227 L HA 0.573 4.912 4.340 -0.001 0.000 0.256 227 L C -1.829 175.027 176.870 -0.023 0.000 0.949 227 L CA -0.926 53.892 54.840 -0.036 0.000 0.867 227 L CB 2.233 44.248 42.059 -0.072 0.000 1.417 227 L HN 0.454 nan 8.230 nan 0.000 0.414 228 L N 2.342 123.529 121.223 -0.061 0.000 2.325 228 L HA 0.561 4.901 4.340 -0.001 0.000 0.278 228 L C -0.595 176.198 176.870 -0.129 0.000 1.023 228 L CA -0.099 54.694 54.840 -0.077 0.000 0.811 228 L CB 1.501 43.490 42.059 -0.117 0.000 1.249 228 L HN 0.577 nan 8.230 nan 0.000 0.431 229 K N 6.192 126.535 120.400 -0.094 0.000 2.687 229 K HA 0.523 4.842 4.320 -0.001 0.000 0.197 229 K C -2.805 173.745 176.600 -0.084 0.000 1.049 229 K CA -1.360 54.880 56.287 -0.077 0.000 1.030 229 K CB 0.953 33.465 32.500 0.020 0.000 1.261 229 K HN 0.456 nan 8.250 nan 0.000 0.565 230 P HA 0.244 nan 4.420 nan 0.000 0.287 230 P C -1.213 176.101 177.300 0.024 0.000 1.292 230 P CA -0.715 62.315 63.100 -0.118 0.000 0.879 230 P CB 1.215 32.789 31.700 -0.210 0.000 1.214 231 N N -0.380 118.380 118.700 0.100 0.000 2.405 231 N HA 0.361 5.101 4.740 -0.001 0.000 0.269 231 N C -0.215 175.482 175.510 0.311 0.000 1.249 231 N CA -0.609 52.551 53.050 0.184 0.000 0.974 231 N CB 0.245 38.792 38.487 0.100 0.000 1.204 231 N HN 0.265 nan 8.380 nan 0.000 0.565 232 M N 1.019 120.761 119.600 0.236 0.000 2.047 232 M HA 0.221 4.700 4.480 -0.001 0.000 0.342 232 M C -0.865 175.480 176.300 0.075 0.000 1.058 232 M CA -1.034 54.363 55.300 0.162 0.000 0.991 232 M CB 1.520 34.131 32.600 0.018 0.000 1.474 232 M HN 0.341 nan 8.290 nan 0.000 0.419 233 V N 4.119 124.076 119.914 0.072 0.000 2.756 233 V HA -0.135 3.985 4.120 -0.001 0.000 0.274 233 V C 0.812 176.888 176.094 -0.030 0.000 0.959 233 V CA 0.716 63.026 62.300 0.017 0.000 1.172 233 V CB -1.893 29.935 31.823 0.009 0.000 0.878 233 V HN 0.946 nan 8.190 nan 0.000 0.459 244 T N 0.955 115.607 114.554 0.163 0.000 2.868 244 T HA 0.148 4.497 4.350 -0.001 0.000 0.292 244 T C -1.464 173.269 174.700 0.055 0.000 1.028 244 T CA -1.518 60.634 62.100 0.087 0.000 1.059 244 T CB 1.098 70.005 68.868 0.065 0.000 0.991 244 T HN 0.115 nan 8.240 nan 0.000 0.531 245 P HA -0.164 nan 4.420 nan 0.000 0.220 245 P C 1.041 178.341 177.300 -0.001 0.000 1.155 245 P CA 1.402 64.504 63.100 0.003 0.000 0.880 245 P CB 0.155 31.857 31.700 0.003 0.000 0.790 246 E N -0.604 119.604 120.200 0.014 0.000 2.031 246 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 246 E C 2.130 178.735 176.600 0.008 0.000 0.994 246 E CA 1.262 57.669 56.400 0.011 0.000 0.800 246 E CB -1.072 28.640 29.700 0.020 0.000 0.752 246 E HN 0.406 nan 8.360 nan 0.000 0.447 247 Q N 0.063 119.876 119.800 0.023 0.000 2.226 247 Q HA -0.088 4.252 4.340 -0.001 0.000 0.204 247 Q C 2.050 178.031 176.000 -0.032 0.000 0.975 247 Q CA 1.129 56.943 55.803 0.017 0.000 0.866 247 Q CB 0.060 28.842 28.738 0.074 0.000 0.915 247 Q HN 0.156 nan 8.270 nan 0.000 0.440 248 V N 0.200 120.096 119.914 -0.029 0.000 2.535 248 V HA -0.103 4.017 4.120 -0.001 0.000 0.246 248 V C 2.066 178.130 176.094 -0.049 0.000 1.045 248 V CA 1.534 63.797 62.300 -0.060 0.000 1.058 248 V CB -0.471 31.327 31.823 -0.042 0.000 0.689 248 V HN 0.325 nan 8.190 nan 0.000 0.461 249 A N -0.454 122.343 122.820 -0.038 0.000 1.970 249 A HA -0.110 4.209 4.320 -0.001 0.000 0.216 249 A C 2.066 179.648 177.584 -0.003 0.000 1.170 249 A CA 1.670 53.688 52.037 -0.032 0.000 0.645 249 A CB -0.403 18.576 19.000 -0.035 0.000 0.816 249 A HN 0.433 nan 8.150 nan 0.000 0.447 250 M N 0.056 119.651 119.600 -0.007 0.000 2.319 250 M HA 0.139 4.619 4.480 -0.001 0.000 0.265 250 M C 1.817 178.118 176.300 0.003 0.000 1.068 250 M CA 1.495 56.793 55.300 -0.003 0.000 1.118 250 M CB -0.447 32.152 32.600 -0.002 0.000 1.395 250 M HN 0.317 nan 8.290 nan 0.000 0.435 251 A N -1.921 120.894 122.820 -0.009 0.000 2.147 251 A HA 0.118 4.437 4.320 -0.001 0.000 0.211 251 A C 1.963 179.563 177.584 0.027 0.000 1.160 251 A CA 1.162 53.196 52.037 -0.005 0.000 0.781 251 A CB -0.662 18.301 19.000 -0.062 0.000 0.842 251 A HN 0.480 nan 8.150 nan 0.000 0.475 252 T N -0.438 114.138 114.554 0.037 0.000 2.781 252 T HA -0.046 4.304 4.350 -0.001 0.000 0.252 252 T C 1.946 176.735 174.700 0.147 0.000 1.039 252 T CA 1.514 63.669 62.100 0.091 0.000 1.147 252 T CB -0.379 68.536 68.868 0.078 0.000 0.865 252 T HN 0.098 nan 8.240 nan 0.000 0.423 253 V N 1.723 121.724 119.914 0.144 0.000 2.255 253 V HA -0.220 3.899 4.120 -0.001 0.000 0.247 253 V C 2.782 178.994 176.094 0.197 0.000 1.051 253 V CA 2.082 64.506 62.300 0.207 0.000 1.018 253 V CB -1.397 30.513 31.823 0.145 0.000 0.641 253 V HN 0.498 nan 8.190 nan 0.000 0.445 254 T N 0.530 115.144 114.554 0.101 0.000 2.565 254 T HA -0.335 4.014 4.350 -0.001 0.000 0.265 254 T C 1.999 176.902 174.700 0.338 0.000 1.082 254 T CA 2.461 64.653 62.100 0.154 0.000 1.173 254 T CB -0.603 68.323 68.868 0.096 0.000 0.864 254 T HN 0.618 nan 8.240 nan 0.000 0.425 255 A N 0.325 123.262 122.820 0.194 0.000 2.024 255 A HA -0.018 4.301 4.320 -0.001 0.000 0.220 255 A C 2.304 179.973 177.584 0.142 0.000 1.164 255 A CA 1.339 53.468 52.037 0.153 0.000 0.643 255 A CB -0.728 18.332 19.000 0.101 0.000 0.806 255 A HN 0.536 nan 8.150 nan 0.000 0.451 256 L N -0.946 120.377 121.223 0.167 0.000 2.095 256 L HA -0.122 4.217 4.340 -0.001 0.000 0.204 256 L C 2.712 179.680 176.870 0.163 0.000 1.080 256 L CA 1.347 56.221 54.840 0.057 0.000 0.759 256 L CB -0.567 41.491 42.059 -0.001 0.000 0.914 256 L HN 0.743 nan 8.230 nan 0.000 0.439 257 H N 0.125 119.357 119.070 0.271 0.000 2.529 257 H HA -0.002 4.553 4.556 -0.002 0.000 0.277 257 H C 1.781 177.225 175.328 0.194 0.000 0.999 257 H CA 0.721 57.006 56.048 0.395 0.000 1.256 257 H CB -0.103 29.856 29.762 0.328 0.000 1.402 257 H HN 0.276 nan 8.280 nan 0.000 0.566 258 R N 0.474 120.896 120.500 -0.130 0.000 2.275 258 R HA 0.018 4.357 4.340 -0.001 0.000 0.199 258 R C 1.379 177.632 176.300 -0.078 0.000 0.989 258 R CA 1.305 57.265 56.100 -0.233 0.000 1.016 258 R CB 0.309 30.567 30.300 -0.070 0.000 0.918 258 R HN 0.601 nan 8.270 nan 0.000 0.473 259 T N -3.377 111.161 114.554 -0.026 0.000 3.176 259 T HA 0.140 4.489 4.350 -0.001 0.000 0.259 259 T C 0.737 175.361 174.700 -0.127 0.000 0.978 259 T CA -0.293 61.788 62.100 -0.031 0.000 1.050 259 T CB -0.030 68.843 68.868 0.009 0.000 1.136 259 T HN -0.177 nan 8.240 nan 0.000 0.465 260 V N 4.863 124.649 119.914 -0.214 0.000 2.415 260 V HA 0.310 4.429 4.120 -0.001 0.000 0.267 260 V C -2.416 173.548 176.094 -0.217 0.000 1.042 260 V CA -1.723 60.271 62.300 -0.511 0.000 1.000 260 V CB 0.256 31.565 31.823 -0.856 0.000 1.015 260 V HN 0.276 nan 8.190 nan 0.000 0.478 261 P HA 0.048 nan 4.420 nan 0.000 0.264 261 P C 0.814 178.205 177.300 0.152 0.000 1.183 261 P CA 0.297 63.336 63.100 -0.101 0.000 0.763 261 P CB 0.823 32.383 31.700 -0.233 0.000 0.807 262 A N 4.581 127.489 122.820 0.146 0.000 1.948 262 A HA -0.236 4.083 4.320 -0.001 0.000 0.220 262 A C 2.064 179.697 177.584 0.082 0.000 1.177 262 A CA 2.176 54.263 52.037 0.083 0.000 0.636 262 A CB -1.611 17.360 19.000 -0.050 0.000 0.815 262 A HN 0.565 nan 8.150 nan 0.000 0.449 263 A N -0.848 121.976 122.820 0.007 0.000 2.234 263 A HA 0.214 4.534 4.320 -0.001 0.000 0.216 263 A C 0.931 178.493 177.584 -0.036 0.000 1.167 263 A CA 0.851 52.859 52.037 -0.049 0.000 0.698 263 A CB -0.640 18.296 19.000 -0.108 0.000 0.779 263 A HN 0.321 nan 8.150 nan 0.000 0.475 264 V N 2.336 122.270 119.914 0.033 0.000 2.389 264 V HA 0.094 4.214 4.120 -0.001 0.000 0.264 264 V C -0.808 175.348 176.094 0.103 0.000 1.049 264 V CA -0.972 61.338 62.300 0.017 0.000 0.932 264 V CB 1.252 33.021 31.823 -0.091 0.000 1.011 264 V HN 0.365 nan 8.190 nan 0.000 0.475 265 P HA -0.060 nan 4.420 nan 0.000 0.218 265 P C 0.610 177.951 177.300 0.068 0.000 1.146 265 P CA 1.337 64.459 63.100 0.036 0.000 0.813 265 P CB 0.487 32.184 31.700 -0.006 0.000 0.778 266 G N -0.301 108.534 108.800 0.059 0.000 2.519 266 G HA2 0.487 4.446 3.960 -0.001 0.000 0.292 266 G HA3 0.487 4.446 3.960 -0.001 0.000 0.292 266 G C -1.792 173.085 174.900 -0.038 0.000 1.507 266 G CA -0.655 44.480 45.100 0.058 0.000 0.806 266 G HN 0.197 nan 8.290 nan 0.000 0.523 267 I N -0.945 119.587 120.570 -0.065 0.000 2.563 267 I HA 0.513 4.683 4.170 -0.001 0.000 0.276 267 I C -0.544 175.407 176.117 -0.276 0.000 1.074 267 I CA -0.817 60.332 61.300 -0.251 0.000 1.124 267 I CB 0.781 38.501 38.000 -0.467 0.000 1.225 267 I HN 0.412 nan 8.210 nan 0.000 0.482 268 C N 5.890 125.075 119.300 -0.192 0.000 2.482 268 C HA 0.470 4.929 4.460 -0.001 0.000 0.378 268 C C 0.390 175.351 174.990 -0.048 0.000 1.284 268 C CA -0.348 58.621 59.018 -0.082 0.000 1.826 268 C CB -1.255 26.414 27.740 -0.118 0.000 2.473 268 C HN 0.582 nan 8.230 nan 0.000 0.562 269 F N 3.012 123.039 119.950 0.128 0.000 2.406 269 F HA 0.490 5.016 4.527 -0.002 0.000 0.327 269 F C 0.538 176.539 175.800 0.335 0.000 1.153 269 F CA -0.852 57.274 58.000 0.210 0.000 1.218 269 F CB 0.473 39.623 39.000 0.250 0.000 1.215 269 F HN 0.451 nan 8.300 nan 0.000 0.570 270 L N -0.384 121.098 121.223 0.432 0.000 2.296 270 L HA 0.522 4.862 4.340 -0.001 0.000 0.286 270 L C 0.764 177.753 176.870 0.198 0.000 1.023 270 L CA -0.469 54.563 54.840 0.320 0.000 0.812 270 L CB 0.953 43.122 42.059 0.183 0.000 1.223 270 L HN 0.622 nan 8.230 nan 0.000 0.421 271 S N 2.409 118.103 115.700 -0.010 0.000 2.353 271 S HA -0.018 4.451 4.470 -0.001 0.000 0.222 271 S C 1.326 175.848 174.600 -0.130 0.000 1.035 271 S CA 0.446 58.440 58.200 -0.344 0.000 1.025 271 S CB -1.643 61.148 63.200 -0.683 0.000 0.902 271 S HN 1.879 nan 8.310 nan 0.000 0.440 272 G N 1.543 110.309 108.800 -0.057 0.000 2.193 272 G HA2 0.233 4.192 3.960 -0.001 0.000 0.232 272 G HA3 0.233 4.192 3.960 -0.001 0.000 0.232 272 G C 0.937 175.817 174.900 -0.032 0.000 0.628 272 G CA 0.293 45.380 45.100 -0.022 0.000 1.056 272 G HN 1.881 nan 8.290 nan 0.000 0.328 273 G N 0.577 109.353 108.800 -0.041 0.000 2.136 273 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.242 273 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.242 273 G C 0.316 175.189 174.900 -0.045 0.000 0.989 273 G CA 0.809 45.889 45.100 -0.032 0.000 0.682 273 G HN 1.245 nan 8.290 nan 0.000 0.522 274 M N 1.733 121.283 119.600 -0.083 0.000 2.311 274 M HA 0.465 4.945 4.480 -0.001 0.000 0.325 274 M C 0.847 177.082 176.300 -0.108 0.000 1.061 274 M CA -0.485 54.757 55.300 -0.097 0.000 0.957 274 M CB 1.992 34.508 32.600 -0.140 0.000 1.646 274 M HN 0.426 nan 8.290 nan 0.000 0.434 275 S N 1.187 116.845 115.700 -0.069 0.000 2.566 275 S HA 0.055 4.525 4.470 -0.001 0.000 0.280 275 S C 0.710 175.266 174.600 -0.073 0.000 1.343 275 S CA -0.329 57.840 58.200 -0.052 0.000 1.036 275 S CB 0.579 63.764 63.200 -0.024 0.000 0.866 275 S HN 0.797 nan 8.310 nan 0.000 0.526 276 E N 0.404 120.577 120.200 -0.045 0.000 2.273 276 E HA -0.202 4.147 4.350 -0.001 0.000 0.198 276 E C 1.362 177.939 176.600 -0.038 0.000 1.002 276 E CA 1.209 57.586 56.400 -0.038 0.000 0.828 276 E CB -0.064 29.644 29.700 0.013 0.000 0.747 276 E HN 0.741 nan 8.360 nan 0.000 0.491 277 E N 0.442 120.629 120.200 -0.021 0.000 2.400 277 E HA -0.063 4.286 4.350 -0.001 0.000 0.195 277 E C 1.020 177.604 176.600 -0.027 0.000 1.012 277 E CA 0.561 56.960 56.400 -0.003 0.000 0.875 277 E CB 0.314 30.032 29.700 0.030 0.000 0.859 277 E HN 0.123 nan 8.360 nan 0.000 0.498 278 D N -1.041 119.330 120.400 -0.049 0.000 2.392 278 D HA 0.142 4.781 4.640 -0.001 0.000 0.206 278 D C 1.118 177.362 176.300 -0.092 0.000 1.046 278 D CA 0.651 54.619 54.000 -0.054 0.000 0.865 278 D CB 0.495 41.271 40.800 -0.040 0.000 0.969 278 D HN 0.191 nan 8.370 nan 0.000 0.509 279 A N 0.308 123.046 122.820 -0.137 0.000 2.206 279 A HA 0.005 4.325 4.320 -0.001 0.000 0.211 279 A C 1.977 179.545 177.584 -0.026 0.000 1.158 279 A CA 0.992 52.914 52.037 -0.192 0.000 0.761 279 A CB -0.098 18.583 19.000 -0.533 0.000 0.801 279 A HN 0.090 nan 8.150 nan 0.000 0.473 280 T N -0.313 114.164 114.554 -0.128 0.000 3.044 280 T HA 0.126 4.475 4.350 -0.001 0.000 0.237 280 T C 1.816 176.329 174.700 -0.312 0.000 1.001 280 T CA 0.663 62.575 62.100 -0.313 0.000 1.160 280 T CB -0.342 68.165 68.868 -0.601 0.000 0.889 280 T HN 0.289 nan 8.240 nan 0.000 0.442 281 L N 1.616 122.734 121.223 -0.176 0.000 1.978 281 L HA -0.216 4.123 4.340 -0.001 0.000 0.218 281 L C 2.556 179.391 176.870 -0.058 0.000 1.075 281 L CA 1.437 56.244 54.840 -0.055 0.000 0.767 281 L CB -0.944 41.117 42.059 0.004 0.000 0.890 281 L HN 0.202 nan 8.230 nan 0.000 0.434 282 N N 0.295 118.952 118.700 -0.071 0.000 2.025 282 N HA -0.211 4.529 4.740 -0.001 0.000 0.194 282 N C 1.662 177.095 175.510 -0.127 0.000 1.044 282 N CA 1.216 54.213 53.050 -0.089 0.000 0.851 282 N CB -0.717 37.709 38.487 -0.103 0.000 1.036 282 N HN 0.137 nan 8.380 nan 0.000 0.422 283 L N 1.038 122.184 121.223 -0.128 0.000 2.349 283 L HA -0.078 4.261 4.340 -0.001 0.000 0.220 283 L C 1.498 178.320 176.870 -0.080 0.000 1.130 283 L CA 1.473 56.232 54.840 -0.134 0.000 0.791 283 L CB -0.901 41.144 42.059 -0.023 0.000 0.918 283 L HN 0.144 nan 8.230 nan 0.000 0.444 284 N N -0.565 118.092 118.700 -0.073 0.000 2.197 284 N HA -0.025 4.714 4.740 -0.001 0.000 0.184 284 N C 1.884 177.398 175.510 0.005 0.000 1.030 284 N CA 1.359 54.403 53.050 -0.011 0.000 0.851 284 N CB -0.195 38.314 38.487 0.036 0.000 1.003 284 N HN 0.360 nan 8.380 nan 0.000 0.430 285 A N 0.953 123.769 122.820 -0.007 0.000 1.917 285 A HA -0.138 4.182 4.320 -0.001 0.000 0.219 285 A C 2.273 179.850 177.584 -0.011 0.000 1.182 285 A CA 1.257 53.292 52.037 -0.003 0.000 0.633 285 A CB -1.003 17.992 19.000 -0.009 0.000 0.819 285 A HN 0.417 nan 8.150 nan 0.000 0.448 286 I N -0.533 120.011 120.570 -0.044 0.000 2.194 286 I HA -0.282 3.887 4.170 -0.001 0.000 0.246 286 I C 1.834 177.974 176.117 0.038 0.000 1.093 286 I CA 1.675 62.957 61.300 -0.029 0.000 1.355 286 I CB -0.392 37.519 38.000 -0.147 0.000 1.046 286 I HN 0.423 nan 8.210 nan 0.000 0.413 287 N N -0.102 118.619 118.700 0.035 0.000 2.434 287 N HA 0.110 4.850 4.740 -0.001 0.000 0.196 287 N C 1.199 176.730 175.510 0.035 0.000 1.183 287 N CA -0.040 53.043 53.050 0.056 0.000 0.849 287 N CB 0.399 38.925 38.487 0.064 0.000 0.992 287 N HN 0.297 nan 8.380 nan 0.000 0.460 288 L N -1.389 119.848 121.223 0.024 0.000 2.854 288 L HA 0.237 4.576 4.340 -0.001 0.000 0.249 288 L C 0.499 177.372 176.870 0.006 0.000 1.091 288 L CA -0.275 54.574 54.840 0.015 0.000 0.935 288 L CB 0.390 42.460 42.059 0.019 0.000 1.367 288 L HN 0.130 nan 8.230 nan 0.000 0.524 289 C N 4.396 123.700 119.300 0.007 0.000 2.334 289 C HA 0.013 4.472 4.460 -0.001 0.000 0.395 289 C C -1.260 173.719 174.990 -0.019 0.000 1.507 289 C CA -0.937 58.079 59.018 -0.003 0.000 1.494 289 C CB -0.106 27.637 27.740 0.004 0.000 2.509 289 C HN 0.146 nan 8.230 nan 0.000 0.599 290 P HA 0.227 nan 4.420 nan 0.000 0.238 290 P C -0.764 176.498 177.300 -0.063 0.000 1.729 290 P CA 0.433 63.511 63.100 -0.036 0.000 1.055 290 P CB -0.264 31.421 31.700 -0.025 0.000 1.980 291 L N 2.150 123.321 121.223 -0.087 0.000 2.479 291 L HA 0.547 4.887 4.340 -0.001 0.000 0.255 291 L C -2.496 174.291 176.870 -0.139 0.000 1.026 291 L CA -2.359 52.391 54.840 -0.150 0.000 0.842 291 L CB 1.546 43.436 42.059 -0.281 0.000 1.444 291 L HN -0.152 nan 8.230 nan 0.000 0.409 292 P HA 0.166 nan 4.420 nan 0.000 0.265 292 P C -0.930 176.229 177.300 -0.234 0.000 1.193 292 P CA 0.172 63.205 63.100 -0.110 0.000 0.765 292 P CB 0.271 31.994 31.700 0.039 0.000 0.823 293 K N 3.613 123.766 120.400 -0.411 0.000 3.054 293 K HA 0.138 4.458 4.320 -0.001 0.000 0.203 293 K C -1.737 174.228 176.600 -1.058 0.000 1.126 293 K CA -0.741 55.075 56.287 -0.784 0.000 1.023 293 K CB 0.863 33.167 32.500 -0.328 0.000 0.722 293 K HN 0.360 nan 8.250 nan 0.000 0.441 294 P HA -0.195 nan 4.420 nan 0.000 0.226 294 P C -0.699 176.173 177.300 -0.713 0.000 1.139 294 P CA 1.149 63.789 63.100 -0.767 0.000 0.777 294 P CB -0.091 31.267 31.700 -0.571 0.000 0.757 295 W N -0.916 120.370 121.300 -0.022 0.000 2.864 295 W HA 0.435 5.094 4.660 -0.001 0.000 0.343 295 W C 0.108 176.617 176.519 -0.016 0.000 1.109 295 W CA -1.371 55.953 57.345 -0.035 0.000 1.192 295 W CB 0.502 29.928 29.460 -0.057 0.000 1.426 295 W HN -0.413 nan 8.180 nan 0.000 0.529 296 K N 2.565 123.084 120.400 0.198 0.000 2.453 296 K HA 0.103 4.423 4.320 -0.001 0.000 0.280 296 K C 0.082 176.806 176.600 0.206 0.000 1.045 296 K CA 0.112 56.477 56.287 0.129 0.000 1.059 296 K CB 0.564 33.093 32.500 0.049 0.000 0.901 296 K HN 0.451 nan 8.250 nan 0.000 0.475 297 L N 2.950 124.311 121.223 0.229 0.000 2.598 297 L HA 0.075 4.414 4.340 -0.001 0.000 0.241 297 L C 1.115 178.152 176.870 0.278 0.000 1.244 297 L CA -0.209 54.832 54.840 0.335 0.000 1.198 297 L CB 0.314 42.603 42.059 0.385 0.000 1.448 297 L HN 0.545 nan 8.230 nan 0.000 0.406 298 S N 1.183 116.980 115.700 0.163 0.000 2.484 298 S HA 0.573 5.043 4.470 -0.001 0.000 0.256 298 S C -0.290 174.401 174.600 0.152 0.000 1.223 298 S CA -0.310 57.918 58.200 0.046 0.000 1.002 298 S CB 0.653 63.746 63.200 -0.179 0.000 1.043 298 S HN 0.304 nan 8.310 nan 0.000 0.517 299 F N -1.165 118.735 119.950 -0.083 0.000 2.626 299 F HA 0.755 5.282 4.527 -0.001 0.000 0.311 299 F C -0.386 175.320 175.800 -0.158 0.000 1.088 299 F CA -0.855 56.992 58.000 -0.255 0.000 0.949 299 F CB 1.674 40.074 39.000 -1.001 0.000 1.322 299 F HN 0.306 nan 8.300 nan 0.000 0.461 300 S N 1.929 117.753 115.700 0.208 0.000 2.317 300 S HA 0.413 4.882 4.470 -0.001 0.000 0.144 300 S C -1.428 173.485 174.600 0.521 0.000 1.660 300 S CA -0.310 58.038 58.200 0.247 0.000 1.273 300 S CB -0.432 62.864 63.200 0.160 0.000 1.330 300 S HN 0.666 nan 8.310 nan 0.000 0.395 301 Y N 0.150 120.698 120.300 0.413 0.000 2.354 301 Y HA 0.559 5.108 4.550 -0.001 0.000 0.322 301 Y C 1.542 177.566 175.900 0.208 0.000 1.253 301 Y CA -0.617 57.638 58.100 0.258 0.000 1.272 301 Y CB 1.716 40.279 38.460 0.171 0.000 1.255 301 Y HN 0.562 nan 8.280 nan 0.000 0.500 302 G N 0.500 109.477 108.800 0.295 0.000 2.570 302 G HA2 -0.037 3.922 3.960 -0.001 0.000 0.213 302 G HA3 -0.037 3.922 3.960 -0.001 0.000 0.213 302 G C 1.107 176.092 174.900 0.141 0.000 1.391 302 G CA -0.227 44.993 45.100 0.200 0.000 0.533 302 G HN 0.379 nan 8.290 nan 0.000 1.072 303 R N 1.577 122.124 120.500 0.078 0.000 2.153 303 R HA 0.269 4.608 4.340 -0.001 0.000 0.218 303 R C 2.139 178.460 176.300 0.034 0.000 1.072 303 R CA 1.082 57.205 56.100 0.038 0.000 0.990 303 R CB -0.920 29.376 30.300 -0.007 0.000 0.889 303 R HN 0.332 nan 8.270 nan 0.000 0.452 304 A N 0.516 123.345 122.820 0.014 0.000 2.275 304 A HA 0.245 4.564 4.320 -0.001 0.000 0.212 304 A C 1.809 179.470 177.584 0.129 0.000 1.201 304 A CA 0.173 52.216 52.037 0.010 0.000 0.843 304 A CB -0.035 18.863 19.000 -0.169 0.000 0.873 304 A HN 0.172 nan 8.150 nan 0.000 0.492 305 L N -2.099 119.244 121.223 0.201 0.000 2.672 305 L HA 0.123 4.462 4.340 -0.001 0.000 0.236 305 L C 2.266 179.322 176.870 0.310 0.000 1.092 305 L CA 0.365 55.374 54.840 0.282 0.000 0.887 305 L CB 0.182 42.460 42.059 0.366 0.000 1.168 305 L HN 0.357 nan 8.230 nan 0.000 0.502 306 Q N -0.413 119.521 119.800 0.223 0.000 2.481 306 Q HA 0.179 4.518 4.340 -0.001 0.000 0.219 306 Q C 2.282 178.415 176.000 0.221 0.000 0.920 306 Q CA 0.676 56.622 55.803 0.239 0.000 0.915 306 Q CB 0.133 29.014 28.738 0.238 0.000 1.057 306 Q HN 0.346 nan 8.270 nan 0.000 0.581 307 A N 2.074 124.975 122.820 0.136 0.000 1.861 307 A HA -0.409 3.910 4.320 -0.001 0.000 0.248 307 A C 2.263 179.919 177.584 0.120 0.000 2.075 307 A CA 3.360 55.452 52.037 0.092 0.000 0.818 307 A CB -1.651 17.387 19.000 0.062 0.000 0.844 307 A HN 0.536 nan 8.150 nan 0.000 0.498 308 S N -0.073 115.706 115.700 0.131 0.000 2.359 308 S HA -0.007 4.462 4.470 -0.001 0.000 0.224 308 S C 2.087 176.803 174.600 0.193 0.000 1.035 308 S CA 1.992 60.275 58.200 0.138 0.000 1.018 308 S CB -1.049 62.225 63.200 0.124 0.000 0.876 308 S HN 1.523 nan 8.310 nan 0.000 0.448 309 A N 0.883 123.855 122.820 0.253 0.000 2.121 309 A HA 0.209 4.528 4.320 -0.001 0.000 0.218 309 A C 2.123 180.025 177.584 0.531 0.000 1.154 309 A CA 1.139 53.370 52.037 0.323 0.000 0.679 309 A CB -0.617 18.557 19.000 0.289 0.000 0.795 309 A HN 0.492 nan 8.150 nan 0.000 0.458 310 L N -1.001 120.472 121.223 0.417 0.000 2.162 310 L HA 0.171 4.510 4.340 -0.001 0.000 0.205 310 L C 2.577 179.511 176.870 0.108 0.000 1.086 310 L CA 1.755 56.635 54.840 0.066 0.000 0.778 310 L CB -0.558 41.413 42.059 -0.146 0.000 0.928 310 L HN 0.285 nan 8.230 nan 0.000 0.446 311 A N -0.401 122.506 122.820 0.144 0.000 1.897 311 A HA 0.063 4.383 4.320 -0.001 0.000 0.215 311 A C 2.210 179.905 177.584 0.185 0.000 1.181 311 A CA 1.019 53.132 52.037 0.127 0.000 0.620 311 A CB -1.067 17.987 19.000 0.090 0.000 0.821 311 A HN 0.433 nan 8.150 nan 0.000 0.443 312 A N -2.760 120.195 122.820 0.225 0.000 2.292 312 A HA 0.027 4.346 4.320 -0.001 0.000 0.205 312 A C 1.329 179.115 177.584 0.337 0.000 1.243 312 A CA 1.336 53.512 52.037 0.233 0.000 0.783 312 A CB -0.692 18.438 19.000 0.216 0.000 0.760 312 A HN 0.865 nan 8.150 nan 0.000 0.498 313 W N -1.360 120.017 121.300 0.130 0.000 4.386 313 W HA 0.355 5.014 4.660 -0.002 0.000 0.195 313 W C 1.314 177.869 176.519 0.060 0.000 1.368 313 W CA 1.071 58.497 57.345 0.136 0.000 2.422 313 W CB -0.316 29.306 29.460 0.270 0.000 1.149 313 W HN 0.644 nan 8.180 nan 0.000 0.805 314 G N 1.285 110.170 108.800 0.141 0.000 2.356 314 G HA2 0.100 4.060 3.960 -0.001 0.000 0.296 314 G HA3 0.100 4.060 3.960 -0.001 0.000 0.296 314 G C 1.133 175.690 174.900 -0.572 0.000 1.022 314 G CA 1.445 46.455 45.100 -0.150 0.000 0.961 314 G HN 1.719 nan 8.290 nan 0.000 0.510 315 G N -0.714 107.191 108.800 -1.491 0.000 2.579 315 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.222 315 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.222 315 G C 0.627 174.794 174.900 -1.220 0.000 1.201 315 G CA 0.737 44.934 45.100 -1.505 0.000 0.710 315 G HN 1.343 nan 8.290 nan 0.000 0.516 316 K N 1.679 121.624 120.400 -0.758 0.000 2.437 316 K HA 0.421 4.740 4.320 -0.001 0.000 0.277 316 K C 0.804 177.197 176.600 -0.345 0.000 1.073 316 K CA 0.443 56.491 56.287 -0.399 0.000 1.105 316 K CB 0.818 33.189 32.500 -0.216 0.000 0.881 316 K HN 0.679 nan 8.250 nan 0.000 0.475 317 A N 2.814 125.568 122.820 -0.109 0.000 2.833 317 A HA 0.314 4.633 4.320 -0.001 0.000 0.293 317 A C 1.098 178.760 177.584 0.130 0.000 1.338 317 A CA 0.067 52.198 52.037 0.157 0.000 0.959 317 A CB -0.005 19.134 19.000 0.231 0.000 1.094 317 A HN 0.768 nan 8.150 nan 0.000 0.569 318 A N -0.088 122.781 122.820 0.082 0.000 2.312 318 A HA 0.150 4.470 4.320 -0.001 0.000 0.215 318 A C 0.796 178.430 177.584 0.083 0.000 1.256 318 A CA 0.008 52.087 52.037 0.069 0.000 0.966 318 A CB 0.075 19.095 19.000 0.034 0.000 1.053 318 A HN 0.432 nan 8.150 nan 0.000 0.510 319 N N 0.953 119.718 118.700 0.108 0.000 2.389 319 N HA 0.052 4.791 4.740 -0.001 0.000 0.237 319 N C 0.479 176.082 175.510 0.156 0.000 1.148 319 N CA 0.046 53.166 53.050 0.117 0.000 0.854 319 N CB 0.138 38.691 38.487 0.110 0.000 1.115 319 N HN 0.474 nan 8.380 nan 0.000 0.492 320 K N 0.982 121.471 120.400 0.149 0.000 2.228 320 K HA -0.174 4.146 4.320 -0.001 0.000 0.205 320 K C 1.421 178.083 176.600 0.104 0.000 1.045 320 K CA 1.065 57.429 56.287 0.129 0.000 0.931 320 K CB 0.173 32.727 32.500 0.090 0.000 0.727 320 K HN 0.395 nan 8.250 nan 0.000 0.458 321 E N 0.658 120.913 120.200 0.092 0.000 2.007 321 E HA -0.197 4.153 4.350 -0.001 0.000 0.194 321 E C 2.280 178.936 176.600 0.094 0.000 0.999 321 E CA 1.153 57.600 56.400 0.078 0.000 0.811 321 E CB -0.219 29.519 29.700 0.063 0.000 0.762 321 E HN 0.358 nan 8.360 nan 0.000 0.450 322 A N 1.132 124.014 122.820 0.105 0.000 1.917 322 A HA -0.241 4.078 4.320 -0.001 0.000 0.219 322 A C 2.427 180.100 177.584 0.149 0.000 1.182 322 A CA 2.376 54.484 52.037 0.117 0.000 0.633 322 A CB -1.088 17.985 19.000 0.121 0.000 0.819 322 A HN 0.238 nan 8.150 nan 0.000 0.448 323 T N 0.273 114.932 114.554 0.176 0.000 2.614 323 T HA -0.172 4.177 4.350 -0.001 0.000 0.263 323 T C 1.932 176.723 174.700 0.151 0.000 1.055 323 T CA 1.629 63.840 62.100 0.186 0.000 1.162 323 T CB -0.394 68.570 68.868 0.160 0.000 0.863 323 T HN 0.642 nan 8.240 nan 0.000 0.414 324 Q N 0.371 120.244 119.800 0.123 0.000 2.508 324 Q HA -0.099 4.241 4.340 -0.001 0.000 0.214 324 Q C 2.124 178.201 176.000 0.129 0.000 0.979 324 Q CA 0.818 56.713 55.803 0.154 0.000 0.911 324 Q CB -0.060 28.741 28.738 0.105 0.000 0.969 324 Q HN 0.446 nan 8.270 nan 0.000 0.504 325 E N 1.135 121.403 120.200 0.113 0.000 2.042 325 E HA -0.027 4.322 4.350 -0.001 0.000 0.189 325 E C 1.752 178.408 176.600 0.092 0.000 0.974 325 E CA 1.246 57.695 56.400 0.081 0.000 0.806 325 E CB -0.228 29.518 29.700 0.077 0.000 0.769 325 E HN 0.228 nan 8.360 nan 0.000 0.451 326 A N -0.263 122.639 122.820 0.135 0.000 2.121 326 A HA -0.033 4.286 4.320 -0.001 0.000 0.218 326 A C 1.974 179.683 177.584 0.208 0.000 1.154 326 A CA 1.174 53.302 52.037 0.152 0.000 0.679 326 A CB -0.701 18.401 19.000 0.170 0.000 0.795 326 A HN 0.436 nan 8.150 nan 0.000 0.458 327 F N -0.730 119.250 119.950 0.050 0.000 2.188 327 F HA 0.133 4.659 4.527 -0.002 0.000 0.289 327 F C 1.835 177.656 175.800 0.036 0.000 1.082 327 F CA 1.517 59.541 58.000 0.039 0.000 1.282 327 F CB -0.419 38.580 39.000 -0.002 0.000 1.060 327 F HN 0.187 nan 8.300 nan 0.000 0.493 328 M N 1.276 120.719 119.600 -0.261 0.000 2.346 328 M HA -0.138 4.342 4.480 -0.001 0.000 0.263 328 M C 2.103 178.284 176.300 -0.198 0.000 1.064 328 M CA 1.483 56.558 55.300 -0.374 0.000 1.083 328 M CB -0.759 31.737 32.600 -0.174 0.000 1.399 328 M HN 0.233 nan 8.290 nan 0.000 0.435 329 K N -0.972 119.381 120.400 -0.078 0.000 2.103 329 K HA -0.117 4.202 4.320 -0.001 0.000 0.204 329 K C 1.733 178.319 176.600 -0.023 0.000 1.052 329 K CA 0.855 57.128 56.287 -0.024 0.000 0.945 329 K CB 0.151 32.666 32.500 0.025 0.000 0.722 329 K HN 0.201 nan 8.250 nan 0.000 0.443 330 R N 0.070 120.552 120.500 -0.031 0.000 2.100 330 R HA 0.088 4.427 4.340 -0.001 0.000 0.220 330 R C 2.220 178.447 176.300 -0.122 0.000 1.091 330 R CA 1.039 57.119 56.100 -0.033 0.000 0.986 330 R CB -0.878 29.447 30.300 0.041 0.000 0.888 330 R HN 0.219 nan 8.270 nan 0.000 0.444 331 A N 1.363 124.075 122.820 -0.181 0.000 1.908 331 A HA -0.150 4.170 4.320 -0.001 0.000 0.218 331 A C 2.283 179.813 177.584 -0.089 0.000 1.181 331 A CA 1.636 53.574 52.037 -0.165 0.000 0.627 331 A CB -0.407 18.398 19.000 -0.325 0.000 0.818 331 A HN 0.182 nan 8.150 nan 0.000 0.445 332 M N -0.833 118.715 119.600 -0.086 0.000 2.098 332 M HA -0.065 4.414 4.480 -0.001 0.000 0.262 332 M C 2.628 178.937 176.300 0.015 0.000 1.072 332 M CA 1.282 56.569 55.300 -0.022 0.000 1.133 332 M CB -0.506 32.080 32.600 -0.023 0.000 1.344 332 M HN 0.457 nan 8.290 nan 0.000 0.414 333 A N 1.181 124.016 122.820 0.025 0.000 1.859 333 A HA -0.199 4.121 4.320 -0.001 0.000 0.217 333 A C 1.829 179.392 177.584 -0.035 0.000 1.198 333 A CA 2.075 54.188 52.037 0.127 0.000 0.629 333 A CB -1.013 18.090 19.000 0.172 0.000 0.830 333 A HN 0.520 nan 8.150 nan 0.000 0.446 334 N N -0.681 117.876 118.700 -0.238 0.000 2.550 334 N HA -0.090 4.649 4.740 -0.001 0.000 0.186 334 N C 1.497 176.857 175.510 -0.250 0.000 1.110 334 N CA 1.104 53.872 53.050 -0.470 0.000 0.912 334 N CB -0.544 37.365 38.487 -0.963 0.000 0.968 334 N HN 0.693 nan 8.380 nan 0.000 0.448 335 C N 0.423 119.722 119.300 -0.001 0.000 2.495 335 C HA 0.146 4.605 4.460 -0.001 0.000 0.275 335 C C 2.004 177.072 174.990 0.130 0.000 1.392 335 C CA 0.235 59.380 59.018 0.212 0.000 1.766 335 C CB -0.456 27.371 27.740 0.145 0.000 1.933 335 C HN 0.354 nan 8.230 nan 0.000 0.519 336 Q N 0.389 120.247 119.800 0.096 0.000 2.408 336 Q HA 0.213 4.552 4.340 -0.001 0.000 0.205 336 Q C 2.302 178.374 176.000 0.119 0.000 0.919 336 Q CA 0.933 56.813 55.803 0.128 0.000 0.932 336 Q CB 0.032 28.890 28.738 0.200 0.000 1.058 336 Q HN 0.772 nan 8.270 nan 0.000 0.517 337 A N 1.071 123.906 122.820 0.026 0.000 1.970 337 A HA 0.105 4.424 4.320 -0.001 0.000 0.216 337 A C 2.115 179.728 177.584 0.049 0.000 1.170 337 A CA 1.116 53.133 52.037 -0.033 0.000 0.645 337 A CB -0.271 18.625 19.000 -0.173 0.000 0.816 337 A HN 0.308 nan 8.150 nan 0.000 0.447 338 A N -0.990 121.893 122.820 0.104 0.000 2.235 338 A HA 0.129 4.448 4.320 -0.001 0.000 0.208 338 A C 1.641 179.279 177.584 0.090 0.000 1.172 338 A CA 1.016 53.130 52.037 0.129 0.000 0.786 338 A CB -0.176 18.925 19.000 0.169 0.000 0.804 338 A HN 0.464 nan 8.150 nan 0.000 0.479 339 K N -2.516 117.932 120.400 0.081 0.000 2.481 339 K HA 0.245 4.564 4.320 -0.001 0.000 0.210 339 K C 1.144 177.782 176.600 0.063 0.000 1.161 339 K CA 0.448 56.774 56.287 0.064 0.000 1.023 339 K CB 0.686 33.223 32.500 0.062 0.000 0.971 339 K HN 0.503 nan 8.250 nan 0.000 0.577 340 G N 2.341 111.187 108.800 0.076 0.000 2.228 340 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.270 340 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.270 340 G C 0.693 175.649 174.900 0.093 0.000 0.976 340 G CA 0.812 45.959 45.100 0.078 0.000 0.636 340 G HN 0.430 nan 8.290 nan 0.000 0.542 341 Q N -0.861 118.993 119.800 0.090 0.000 2.466 341 Q HA 0.221 4.560 4.340 -0.001 0.000 0.210 341 Q C 1.022 177.078 176.000 0.093 0.000 0.961 341 Q CA 0.039 55.884 55.803 0.071 0.000 0.953 341 Q CB 0.142 28.910 28.738 0.050 0.000 1.011 341 Q HN 0.701 nan 8.270 nan 0.000 0.516 342 Y N 0.000 120.302 120.300 0.003 0.000 2.660 342 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 342 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 342 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 342 Y HN 0.000 nan 8.280 nan 0.000 0.758