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 1z03_1_A DATA FIRST_RESID 16 DATA SEQUENCE ISDARANNAK TQSQYQPYKD AAWGFINHWY PALFTHELEE DQVQGIQICG DATA SEQUENCE VPIVLRRVNG KVFALKDQCL HRGVRLSEKP TCFTKSTISC WYHGFTFDLE DATA SEQUENCE TGKLVTIVAN PEDKLIGTTG VTTYPVHEVN GMIFVFVRED DFPDEDVPPL DATA SEQUENCE AHDLPFRFPE RSEQFPHPLW PSSPSVLDDN AVVHGMHRTG FGNWRIACEN DATA SEQUENCE GFDNAHILVH KDNTIVHAMD WVLPLGLLPT SDDCIAVVED DDGPKGMMQW DATA SEQUENCE LFTDKWAPVL ENQELGLKVE GLKGRHYRTS VVLPGVLMVE NWPEEHVVQY DATA SEQUENCE EWYVPITDDT HEYWEILVRV CPTDEDRKKF QYRYDHMYKP LCLHGFNDSD DATA SEQUENCE LYAREAMQNF YYDGTGWDDE QLVATDISPI TWRKLASRWN RGIAKPGRGV DATA SEQUENCE AGAVKDTSLI FKQTADGKRP GYKVEQI 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.133 176.117 0.027 0.000 1.063 16 I CA 0.000 61.319 61.300 0.031 0.000 1.566 16 I CB 0.000 38.022 38.000 0.037 0.000 1.214 17 S N 2.948 118.665 115.700 0.028 0.000 2.584 17 S HA 0.228 4.700 4.470 0.004 0.000 0.273 17 S C 0.650 175.267 174.600 0.029 0.000 1.311 17 S CA -0.224 57.991 58.200 0.025 0.000 1.034 17 S CB 0.909 64.122 63.200 0.023 0.000 0.939 17 S HN 0.569 nan 8.310 nan 0.000 0.513 18 D N 3.132 123.547 120.400 0.024 0.000 2.363 18 D HA 0.119 4.761 4.640 0.004 0.000 0.220 18 D C 1.511 177.827 176.300 0.028 0.000 0.994 18 D CA 0.792 54.807 54.000 0.025 0.000 0.890 18 D CB -0.190 40.622 40.800 0.020 0.000 0.906 18 D HN 0.567 nan 8.370 nan 0.000 0.530 19 A N 0.948 123.785 122.820 0.028 0.000 2.251 19 A HA -0.001 4.321 4.320 0.004 0.000 0.209 19 A C 1.071 178.678 177.584 0.038 0.000 1.187 19 A CA -0.259 51.795 52.037 0.029 0.000 0.823 19 A CB -0.384 18.631 19.000 0.025 0.000 0.846 19 A HN 0.212 nan 8.150 nan 0.000 0.486 20 R N -1.230 119.296 120.500 0.044 0.000 2.594 20 R HA 0.532 4.875 4.340 0.004 0.000 0.272 20 R C 0.869 177.208 176.300 0.065 0.000 1.074 20 R CA 0.317 56.451 56.100 0.057 0.000 1.105 20 R CB 0.582 30.921 30.300 0.065 0.000 1.008 20 R HN -0.029 nan 8.270 nan 0.000 0.472 21 A N 2.742 125.609 122.820 0.078 0.000 2.014 21 A HA -0.178 4.144 4.320 0.004 0.000 0.218 21 A C 0.796 178.445 177.584 0.109 0.000 1.163 21 A CA 1.179 53.269 52.037 0.088 0.000 0.652 21 A CB -0.866 18.192 19.000 0.097 0.000 0.808 21 A HN 0.961 nan 8.150 nan 0.000 0.449 22 N N 1.315 120.092 118.700 0.129 0.000 3.188 22 N HA 0.099 4.841 4.740 0.004 0.000 0.279 22 N C -0.244 175.327 175.510 0.101 0.000 1.213 22 N CA -0.372 52.774 53.050 0.159 0.000 1.138 22 N CB -0.199 38.431 38.487 0.238 0.000 1.417 22 N HN 0.649 nan 8.380 nan 0.000 0.526 23 N N 0.224 118.964 118.700 0.066 0.000 2.347 23 N HA 0.129 4.871 4.740 0.004 0.000 0.253 23 N C 1.016 176.530 175.510 0.007 0.000 1.274 23 N CA -0.549 52.523 53.050 0.037 0.000 0.941 23 N CB 0.786 39.292 38.487 0.030 0.000 1.200 23 N HN 0.251 nan 8.380 nan 0.000 0.514 24 A N 0.692 123.511 122.820 -0.002 0.000 1.903 24 A HA -0.262 4.061 4.320 0.004 0.000 0.219 24 A C 2.181 179.734 177.584 -0.051 0.000 1.191 24 A CA 1.566 53.588 52.037 -0.024 0.000 0.638 24 A CB -0.764 18.228 19.000 -0.013 0.000 0.823 24 A HN 0.782 nan 8.150 nan 0.000 0.451 25 K N -0.599 119.781 120.400 -0.034 0.000 2.057 25 K HA -0.128 4.195 4.320 0.004 0.000 0.207 25 K C 2.018 178.578 176.600 -0.066 0.000 1.049 25 K CA 2.169 58.433 56.287 -0.039 0.000 0.931 25 K CB -0.876 31.615 32.500 -0.015 0.000 0.714 25 K HN 0.488 nan 8.250 nan 0.000 0.440 26 T N 1.780 116.302 114.554 -0.054 0.000 2.737 26 T HA -0.108 4.245 4.350 0.004 0.000 0.265 26 T C 1.948 176.465 174.700 -0.306 0.000 1.038 26 T CA 1.321 63.384 62.100 -0.062 0.000 1.144 26 T CB -0.088 68.809 68.868 0.048 0.000 0.866 26 T HN 0.394 nan 8.240 nan 0.000 0.434 27 Q N 1.169 120.750 119.800 -0.366 0.000 2.124 27 Q HA -0.100 4.242 4.340 0.004 0.000 0.202 27 Q C 2.629 178.245 176.000 -0.639 0.000 0.977 27 Q CA 1.633 56.984 55.803 -0.753 0.000 0.850 27 Q CB -0.354 28.219 28.738 -0.276 0.000 0.901 27 Q HN 0.643 nan 8.270 nan 0.000 0.429 28 S N 0.180 115.694 115.700 -0.310 0.000 2.507 28 S HA -0.140 4.332 4.470 0.004 0.000 0.235 28 S C 1.558 176.053 174.600 -0.175 0.000 0.988 28 S CA 0.768 58.854 58.200 -0.191 0.000 0.944 28 S CB -0.028 63.109 63.200 -0.105 0.000 0.762 28 S HN 0.354 nan 8.310 nan 0.000 0.526 29 Q N 0.033 119.694 119.800 -0.231 0.000 2.392 29 Q HA 0.112 4.455 4.340 0.004 0.000 0.203 29 Q C -0.245 175.752 176.000 -0.005 0.000 0.917 29 Q CA 0.356 56.101 55.803 -0.097 0.000 0.939 29 Q CB 0.117 28.835 28.738 -0.033 0.000 1.063 29 Q HN 1.045 nan 8.270 nan 0.000 0.516 30 Y N -2.745 117.560 120.300 0.010 0.000 2.629 30 Y HA 0.423 4.975 4.550 0.004 0.000 0.282 30 Y C 1.035 176.963 175.900 0.047 0.000 0.994 30 Y CA -0.806 57.300 58.100 0.010 0.000 1.126 30 Y CB -0.429 38.007 38.460 -0.041 0.000 1.187 30 Y HN -0.182 nan 8.280 nan 0.000 0.600 31 Q N 2.325 122.185 119.800 0.100 0.000 2.083 31 Q HA 0.085 4.428 4.340 0.004 0.000 0.198 31 Q C -1.015 175.040 176.000 0.091 0.000 0.969 31 Q CA 1.647 57.492 55.803 0.069 0.000 0.838 31 Q CB -0.915 27.827 28.738 0.007 0.000 0.900 31 Q HN 0.373 nan 8.270 nan 0.000 0.436 32 P HA -0.146 nan 4.420 nan 0.000 0.218 32 P C 0.537 177.958 177.300 0.201 0.000 1.148 32 P CA 1.052 64.238 63.100 0.143 0.000 0.822 32 P CB -0.227 31.561 31.700 0.146 0.000 0.784 33 Y N 1.052 121.405 120.300 0.089 0.000 2.242 33 Y HA -0.145 4.407 4.550 0.004 0.000 0.291 33 Y C 1.944 177.668 175.900 -0.292 0.000 1.137 33 Y CA 1.627 59.730 58.100 0.005 0.000 1.181 33 Y CB -0.270 38.163 38.460 -0.045 0.000 0.989 33 Y HN -0.182 nan 8.280 nan 0.000 0.527 34 K N -0.300 120.012 120.400 -0.147 0.000 2.211 34 K HA -0.142 4.180 4.320 0.004 0.000 0.203 34 K C 0.964 177.299 176.600 -0.442 0.000 1.050 34 K CA 1.375 57.353 56.287 -0.515 0.000 0.945 34 K CB -0.047 32.322 32.500 -0.219 0.000 0.732 34 K HN 0.343 nan 8.250 nan 0.000 0.451 35 D N 0.167 120.441 120.400 -0.210 0.000 2.349 35 D HA 0.000 4.643 4.640 0.004 0.000 0.215 35 D C 0.500 176.735 176.300 -0.107 0.000 1.016 35 D CA 0.348 54.275 54.000 -0.122 0.000 0.870 35 D CB 0.362 41.148 40.800 -0.024 0.000 0.917 35 D HN 0.088 nan 8.370 nan 0.000 0.524 36 A N 0.426 123.118 122.820 -0.213 0.000 2.988 36 A HA 0.530 4.852 4.320 0.004 0.000 0.288 36 A C 1.801 179.305 177.584 -0.134 0.000 1.385 36 A CA 0.200 52.114 52.037 -0.205 0.000 1.001 36 A CB -0.319 18.379 19.000 -0.503 0.000 1.071 36 A HN 0.083 nan 8.150 nan 0.000 0.608 37 A N -0.424 122.340 122.820 -0.093 0.000 1.940 37 A HA -0.153 4.170 4.320 0.004 0.000 0.219 37 A C 1.461 179.083 177.584 0.063 0.000 1.176 37 A CA 1.248 53.242 52.037 -0.072 0.000 0.631 37 A CB -0.608 18.332 19.000 -0.099 0.000 0.814 37 A HN 0.801 nan 8.150 nan 0.000 0.446 38 W N -0.612 120.719 121.300 0.051 0.000 3.180 38 W HA 0.412 5.075 4.660 0.004 0.000 0.254 38 W C 1.256 177.726 176.519 -0.083 0.000 1.318 38 W CA 1.118 58.478 57.345 0.025 0.000 1.608 38 W CB -0.286 29.169 29.460 -0.009 0.000 1.124 38 W HN 0.690 nan 8.180 nan 0.000 0.694 39 G N -0.227 108.614 108.800 0.069 0.000 2.603 39 G HA2 -0.191 3.772 3.960 0.004 0.000 0.686 39 G HA3 -0.191 3.772 3.960 0.004 0.000 0.686 39 G C -1.010 173.725 174.900 -0.275 0.000 1.286 39 G CA -1.345 43.520 45.100 -0.391 0.000 0.871 39 G HN -0.041 nan 8.290 nan 0.000 0.568 40 F N 0.191 120.085 119.950 -0.092 0.000 2.405 40 F HA 0.621 5.150 4.527 0.004 0.000 0.355 40 F C 1.167 177.038 175.800 0.118 0.000 1.121 40 F CA -0.691 57.328 58.000 0.033 0.000 1.112 40 F CB 1.374 40.323 39.000 -0.085 0.000 1.126 40 F HN 0.555 nan 8.300 nan 0.000 0.481 41 I N 3.474 124.226 120.570 0.303 0.000 2.783 41 I HA 0.294 4.467 4.170 0.004 0.000 0.312 41 I C -0.070 176.056 176.117 0.015 0.000 0.988 41 I CA -0.415 60.961 61.300 0.127 0.000 1.182 41 I CB 1.012 39.026 38.000 0.025 0.000 1.368 41 I HN 0.820 nan 8.210 nan 0.000 0.511 42 N N 2.092 120.556 118.700 -0.393 0.000 2.814 42 N HA -0.184 4.559 4.740 0.004 0.000 0.247 42 N C -1.341 173.580 175.510 -0.982 0.000 1.089 42 N CA 0.235 52.718 53.050 -0.946 0.000 0.682 42 N CB -1.317 36.757 38.487 -0.688 0.000 0.970 42 N HN 0.561 nan 8.380 nan 0.000 0.554 43 H N -1.763 116.785 119.070 -0.870 0.000 2.980 43 H HA 0.465 5.024 4.556 0.004 0.000 0.367 43 H C -0.930 174.074 175.328 -0.539 0.000 1.206 43 H CA -0.446 55.330 56.048 -0.453 0.000 1.126 43 H CB 0.749 30.320 29.762 -0.318 0.000 1.838 43 H HN 0.148 nan 8.280 nan 0.000 0.552 44 W N 1.818 123.106 121.300 -0.019 0.000 2.315 44 W HA 0.411 5.073 4.660 0.004 0.000 0.316 44 W C -0.840 175.518 176.519 -0.267 0.000 1.211 44 W CA 0.062 57.421 57.345 0.023 0.000 1.201 44 W CB 0.466 29.965 29.460 0.065 0.000 1.184 44 W HN 0.388 nan 8.180 nan 0.000 0.544 45 Y N 3.035 123.494 120.300 0.265 0.000 2.524 45 Y HA 0.368 4.920 4.550 0.004 0.000 0.347 45 Y C -1.993 173.720 175.900 -0.311 0.000 1.005 45 Y CA -2.936 55.144 58.100 -0.035 0.000 1.025 45 Y CB 2.046 40.415 38.460 -0.152 0.000 1.275 45 Y HN 0.134 nan 8.280 nan 0.000 0.460 46 P HA 0.200 nan 4.420 nan 0.000 0.281 46 P C -0.516 176.149 177.300 -1.059 0.000 1.252 46 P CA 0.215 62.297 63.100 -1.697 0.000 0.778 46 P CB 1.988 31.817 31.700 -3.119 0.000 0.895 47 A N 4.823 127.266 122.820 -0.629 0.000 1.938 47 A HA 0.334 4.657 4.320 0.004 0.000 0.207 47 A C 0.780 178.389 177.584 0.042 0.000 1.292 47 A CA 0.909 52.856 52.037 -0.151 0.000 0.700 47 A CB -0.133 18.811 19.000 -0.093 0.000 0.947 47 A HN 0.532 nan 8.150 nan 0.000 0.476 48 L N -2.246 118.939 121.223 -0.063 0.000 2.479 48 L HA 0.485 4.827 4.340 0.004 0.000 0.255 48 L C -1.295 175.539 176.870 -0.060 0.000 1.026 48 L CA -0.880 53.977 54.840 0.027 0.000 0.842 48 L CB 1.963 44.040 42.059 0.029 0.000 1.444 48 L HN 0.302 nan 8.230 nan 0.000 0.409 49 F N -0.393 119.553 119.950 -0.006 0.000 2.380 49 F HA 0.175 4.704 4.527 0.004 0.000 0.325 49 F C 1.686 177.346 175.800 -0.232 0.000 1.136 49 F CA -0.038 57.859 58.000 -0.172 0.000 1.171 49 F CB 1.475 40.190 39.000 -0.475 0.000 1.230 49 F HN 0.514 nan 8.300 nan 0.000 0.554 50 T N -0.229 114.373 114.554 0.080 0.000 2.759 50 T HA -0.272 4.080 4.350 0.004 0.000 0.269 50 T C 1.698 176.436 174.700 0.062 0.000 1.042 50 T CA 2.166 64.301 62.100 0.059 0.000 1.140 50 T CB -0.628 68.295 68.868 0.092 0.000 0.864 50 T HN 0.690 nan 8.240 nan 0.000 0.455 51 H N 0.989 120.141 119.070 0.137 0.000 2.545 51 H HA 0.140 4.698 4.556 0.004 0.000 0.282 51 H C 1.595 176.981 175.328 0.097 0.000 1.020 51 H CA 1.016 57.116 56.048 0.087 0.000 1.243 51 H CB -0.469 29.317 29.762 0.040 0.000 1.377 51 H HN 0.405 nan 8.280 nan 0.000 0.581 52 E N -0.180 120.016 120.200 -0.005 0.000 2.489 52 E HA 0.141 4.493 4.350 0.004 0.000 0.193 52 E C -0.510 176.136 176.600 0.075 0.000 1.057 52 E CA -0.039 56.413 56.400 0.088 0.000 0.866 52 E CB 0.461 30.198 29.700 0.062 0.000 0.916 52 E HN 0.274 nan 8.360 nan 0.000 0.500 53 L N 1.534 122.797 121.223 0.067 0.000 2.529 53 L HA 0.229 4.572 4.340 0.004 0.000 0.258 53 L C -0.728 176.183 176.870 0.067 0.000 1.032 53 L CA -0.175 54.701 54.840 0.060 0.000 0.899 53 L CB 1.168 43.256 42.059 0.049 0.000 1.174 53 L HN -0.181 nan 8.230 nan 0.000 0.458 54 E N 0.929 121.169 120.200 0.067 0.000 2.351 54 E HA 0.218 4.571 4.350 0.004 0.000 0.255 54 E C -0.526 176.110 176.600 0.060 0.000 1.188 54 E CA -0.781 55.657 56.400 0.065 0.000 0.940 54 E CB 0.760 30.496 29.700 0.060 0.000 1.094 54 E HN 0.429 nan 8.360 nan 0.000 0.474 55 E N 1.130 121.365 120.200 0.057 0.000 2.558 55 E HA -0.149 4.204 4.350 0.004 0.000 0.255 55 E C -0.662 175.970 176.600 0.053 0.000 0.968 55 E CA 0.596 57.031 56.400 0.058 0.000 0.939 55 E CB -0.063 29.668 29.700 0.052 0.000 0.921 55 E HN 0.458 nan 8.360 nan 0.000 0.477 56 D N 1.677 122.113 120.400 0.060 0.000 3.028 56 D HA -0.230 4.413 4.640 0.004 0.000 0.207 56 D C -0.530 175.794 176.300 0.040 0.000 1.100 56 D CA 1.274 55.303 54.000 0.049 0.000 0.995 56 D CB -0.935 39.886 40.800 0.035 0.000 1.108 56 D HN 0.707 nan 8.370 nan 0.000 0.421 57 Q N 0.124 119.952 119.800 0.047 0.000 2.299 57 Q HA 0.466 4.808 4.340 0.004 0.000 0.246 57 Q C -0.723 175.302 176.000 0.042 0.000 0.935 57 Q CA -0.350 55.476 55.803 0.038 0.000 0.887 57 Q CB 1.329 30.092 28.738 0.042 0.000 1.223 57 Q HN 0.027 nan 8.270 nan 0.000 0.439 58 V N 3.417 123.348 119.914 0.028 0.000 2.540 58 V HA 0.377 4.499 4.120 0.004 0.000 0.302 58 V C -0.888 175.214 176.094 0.014 0.000 1.035 58 V CA -0.629 61.688 62.300 0.029 0.000 0.873 58 V CB 1.752 33.591 31.823 0.025 0.000 0.992 58 V HN 0.797 nan 8.190 nan 0.000 0.428 59 Q N 2.501 122.307 119.800 0.010 0.000 2.331 59 Q HA 0.715 5.057 4.340 0.004 0.000 0.272 59 Q C -0.468 175.505 176.000 -0.045 0.000 1.062 59 Q CA -0.162 55.630 55.803 -0.018 0.000 0.806 59 Q CB 2.287 31.016 28.738 -0.016 0.000 1.312 59 Q HN 0.908 nan 8.270 nan 0.000 0.431 60 G N 3.531 112.286 108.800 -0.075 0.000 2.379 60 G HA2 0.708 4.671 3.960 0.004 0.000 0.327 60 G HA3 0.708 4.671 3.960 0.004 0.000 0.327 60 G C -0.605 174.163 174.900 -0.221 0.000 1.145 60 G CA -0.494 44.543 45.100 -0.105 0.000 0.905 60 G HN 0.765 nan 8.290 nan 0.000 0.466 61 I N -1.691 118.713 120.570 -0.278 0.000 3.467 61 I HA 0.800 4.972 4.170 0.004 0.000 0.314 61 I C -1.285 174.643 176.117 -0.314 0.000 1.177 61 I CA -1.377 59.612 61.300 -0.517 0.000 0.943 61 I CB 2.514 40.086 38.000 -0.714 0.000 1.338 61 I HN 0.465 nan 8.210 nan 0.000 0.482 62 Q N 1.533 121.172 119.800 -0.269 0.000 2.268 62 Q HA 0.678 5.021 4.340 0.004 0.000 0.266 62 Q C -2.163 173.847 176.000 0.016 0.000 1.006 62 Q CA -0.539 55.214 55.803 -0.084 0.000 0.824 62 Q CB 2.796 31.523 28.738 -0.019 0.000 1.306 62 Q HN 0.719 nan 8.270 nan 0.000 0.424 63 I N 2.402 122.920 120.570 -0.086 0.000 2.569 63 I HA 0.296 4.468 4.170 0.004 0.000 0.290 63 I C -0.110 175.882 176.117 -0.209 0.000 1.088 63 I CA -0.917 60.276 61.300 -0.177 0.000 1.047 63 I CB 2.131 39.958 38.000 -0.289 0.000 1.237 63 I HN 0.901 nan 8.210 nan 0.000 0.421 64 C N 4.944 124.112 119.300 -0.221 0.000 4.274 64 C HA -0.162 4.300 4.460 0.004 0.000 0.297 64 C C 1.606 176.653 174.990 0.095 0.000 1.446 64 C CA 0.812 59.767 59.018 -0.104 0.000 2.016 64 C CB -2.458 25.173 27.740 -0.182 0.000 1.273 64 C HN 1.359 nan 8.230 nan 0.000 0.782 65 G N -1.884 107.029 108.800 0.189 0.000 2.184 65 G HA2 -0.221 3.741 3.960 0.004 0.000 0.264 65 G HA3 -0.221 3.741 3.960 0.004 0.000 0.264 65 G C -0.009 174.926 174.900 0.057 0.000 0.975 65 G CA 0.332 45.602 45.100 0.283 0.000 0.642 65 G HN 1.346 nan 8.290 nan 0.000 0.536 66 V N 2.406 122.301 119.914 -0.031 0.000 2.406 66 V HA 0.447 4.569 4.120 0.004 0.000 0.272 66 V C -1.760 174.264 176.094 -0.116 0.000 1.043 66 V CA -1.577 60.669 62.300 -0.089 0.000 0.915 66 V CB 1.521 33.245 31.823 -0.166 0.000 0.988 66 V HN 0.116 nan 8.190 nan 0.000 0.466 67 P HA 0.424 nan 4.420 nan 0.000 0.276 67 P C -0.704 176.530 177.300 -0.109 0.000 1.243 67 P CA 0.079 63.134 63.100 -0.075 0.000 0.768 67 P CB 0.559 32.242 31.700 -0.029 0.000 0.856 68 I N 2.712 123.197 120.570 -0.142 0.000 2.582 68 I HA 0.430 4.602 4.170 0.004 0.000 0.292 68 I C -0.520 175.553 176.117 -0.073 0.000 1.066 68 I CA -1.153 60.063 61.300 -0.140 0.000 1.053 68 I CB 2.593 40.424 38.000 -0.282 0.000 1.241 68 I HN 0.062 nan 8.210 nan 0.000 0.421 69 V N 7.381 127.296 119.914 0.000 0.000 2.555 69 V HA 0.640 4.762 4.120 0.004 0.000 0.302 69 V C -1.177 174.953 176.094 0.060 0.000 1.038 69 V CA -0.345 61.967 62.300 0.019 0.000 0.887 69 V CB 1.879 33.727 31.823 0.041 0.000 0.991 69 V HN 0.527 nan 8.190 nan 0.000 0.434 70 L N 6.617 127.870 121.223 0.051 0.000 2.354 70 L HA 0.764 5.107 4.340 0.004 0.000 0.269 70 L C -0.166 176.762 176.870 0.097 0.000 1.005 70 L CA -0.382 54.511 54.840 0.088 0.000 0.819 70 L CB 1.862 43.956 42.059 0.059 0.000 1.311 70 L HN 0.720 nan 8.230 nan 0.000 0.423 71 R N 1.571 122.160 120.500 0.149 0.000 2.604 71 R HA 0.530 4.873 4.340 0.004 0.000 0.281 71 R C -1.325 175.096 176.300 0.202 0.000 1.020 71 R CA -0.803 55.384 56.100 0.144 0.000 0.899 71 R CB 1.860 32.237 30.300 0.130 0.000 1.205 71 R HN 0.706 nan 8.270 nan 0.000 0.450 72 R N 3.734 124.325 120.500 0.151 0.000 2.255 72 R HA 0.451 4.793 4.340 0.004 0.000 0.326 72 R C -1.482 174.918 176.300 0.167 0.000 0.986 72 R CA -0.426 55.767 56.100 0.155 0.000 0.847 72 R CB 1.393 31.751 30.300 0.097 0.000 1.111 72 R HN 0.319 nan 8.270 nan 0.000 0.452 73 V N 5.526 125.583 119.914 0.238 0.000 2.483 73 V HA 0.218 4.341 4.120 0.004 0.000 0.297 73 V C -0.301 175.904 176.094 0.184 0.000 1.027 73 V CA -1.007 61.409 62.300 0.194 0.000 0.855 73 V CB 1.696 33.630 31.823 0.185 0.000 0.995 73 V HN 0.995 nan 8.190 nan 0.000 0.424 74 N N 3.909 122.680 118.700 0.118 0.000 2.727 74 N HA -0.225 4.518 4.740 0.004 0.000 0.249 74 N C 1.215 176.776 175.510 0.085 0.000 1.048 74 N CA 1.559 54.666 53.050 0.095 0.000 0.714 74 N CB -1.029 37.518 38.487 0.100 0.000 0.959 74 N HN 1.579 nan 8.380 nan 0.000 0.544 75 G N -0.961 107.886 108.800 0.078 0.000 2.267 75 G HA2 -0.382 3.580 3.960 0.004 0.000 0.257 75 G HA3 -0.382 3.580 3.960 0.004 0.000 0.257 75 G C 0.062 174.985 174.900 0.037 0.000 0.998 75 G CA 0.976 46.109 45.100 0.055 0.000 0.620 75 G HN 0.669 nan 8.290 nan 0.000 0.529 76 K N 0.582 121.011 120.400 0.048 0.000 2.130 76 K HA 0.622 4.944 4.320 0.004 0.000 0.268 76 K C -0.064 176.486 176.600 -0.083 0.000 0.983 76 K CA -0.644 55.604 56.287 -0.065 0.000 0.893 76 K CB 1.476 33.891 32.500 -0.143 0.000 1.066 76 K HN 0.026 nan 8.250 nan 0.000 0.450 77 V N 5.179 124.980 119.914 -0.189 0.000 2.439 77 V HA 0.409 4.532 4.120 0.004 0.000 0.282 77 V C -0.707 175.221 176.094 -0.277 0.000 1.039 77 V CA -0.537 61.707 62.300 -0.093 0.000 0.913 77 V CB 0.610 32.423 31.823 -0.016 0.000 0.983 77 V HN 0.589 nan 8.190 nan 0.000 0.460 78 F N 2.271 122.266 119.950 0.075 0.000 2.546 78 F HA 0.827 5.356 4.527 0.004 0.000 0.320 78 F C 0.319 176.177 175.800 0.096 0.000 1.076 78 F CA -0.670 57.381 58.000 0.086 0.000 0.928 78 F CB 2.066 41.111 39.000 0.076 0.000 1.189 78 F HN 0.535 nan 8.300 nan 0.000 0.465 79 A N 3.225 126.223 122.820 0.297 0.000 2.359 79 A HA 0.888 5.210 4.320 0.004 0.000 0.303 79 A C -1.650 176.122 177.584 0.313 0.000 1.066 79 A CA -0.462 51.732 52.037 0.262 0.000 0.730 79 A CB 0.947 20.093 19.000 0.242 0.000 1.211 79 A HN 0.621 nan 8.150 nan 0.000 0.439 80 L N 0.593 121.981 121.223 0.274 0.000 2.303 80 L HA 0.556 4.898 4.340 0.004 0.000 0.256 80 L C 0.274 177.319 176.870 0.291 0.000 1.034 80 L CA -0.618 54.353 54.840 0.219 0.000 0.832 80 L CB 1.572 43.675 42.059 0.072 0.000 1.403 80 L HN 0.741 nan 8.230 nan 0.000 0.419 81 K N 0.736 121.287 120.400 0.252 0.000 2.379 81 K HA 0.025 4.348 4.320 0.004 0.000 0.284 81 K C -0.438 176.181 176.600 0.032 0.000 1.044 81 K CA -0.169 56.249 56.287 0.218 0.000 0.974 81 K CB 0.403 32.988 32.500 0.143 0.000 0.962 81 K HN 0.510 nan 8.250 nan 0.000 0.474 82 D N 4.528 124.940 120.400 0.019 0.000 2.767 82 D HA -0.015 4.628 4.640 0.004 0.000 0.231 82 D C -0.998 175.299 176.300 -0.006 0.000 1.105 82 D CA 0.492 54.493 54.000 0.001 0.000 1.024 82 D CB -0.125 40.673 40.800 -0.003 0.000 1.123 82 D HN 0.468 nan 8.370 nan 0.000 0.470 83 Q N 1.932 121.704 119.800 -0.046 0.000 2.444 83 Q HA 0.154 4.497 4.340 0.004 0.000 0.239 83 Q C -1.364 174.576 176.000 -0.099 0.000 0.853 83 Q CA -0.689 55.088 55.803 -0.045 0.000 0.856 83 Q CB 0.867 29.587 28.738 -0.030 0.000 1.413 83 Q HN 0.294 nan 8.270 nan 0.000 0.437 84 C N 5.183 124.447 119.300 -0.060 0.000 2.633 84 C HA 0.103 4.565 4.460 0.004 0.000 0.415 84 C C 1.872 176.861 174.990 -0.002 0.000 1.393 84 C CA -0.244 58.765 59.018 -0.015 0.000 1.700 84 C CB -0.894 26.867 27.740 0.036 0.000 2.541 84 C HN 0.890 nan 8.230 nan 0.000 0.603 85 L N 4.628 125.905 121.223 0.089 0.000 2.551 85 L HA 0.048 4.390 4.340 0.004 0.000 0.228 85 L C 2.158 179.059 176.870 0.051 0.000 1.153 85 L CA 1.673 56.573 54.840 0.100 0.000 0.851 85 L CB -1.475 40.710 42.059 0.210 0.000 0.959 85 L HN 0.921 nan 8.230 nan 0.000 0.451 86 H N 1.459 120.361 119.070 -0.281 0.000 2.265 86 H HA 0.088 4.647 4.556 0.004 0.000 0.305 86 H C 0.839 175.977 175.328 -0.317 0.000 1.054 86 H CA 1.465 57.164 56.048 -0.582 0.000 1.296 86 H CB 0.366 29.292 29.762 -1.392 0.000 1.395 86 H HN 0.315 nan 8.280 nan 0.000 0.502 87 R N -0.618 119.627 120.500 -0.424 0.000 2.642 87 R HA 0.152 4.495 4.340 0.004 0.000 0.435 87 R C 0.420 176.632 176.300 -0.148 0.000 1.046 87 R CA 0.398 56.278 56.100 -0.367 0.000 1.103 87 R CB 1.380 31.364 30.300 -0.527 0.000 1.425 87 R HN 0.650 nan 8.270 nan 0.000 0.586 88 G N 1.547 110.288 108.800 -0.098 0.000 2.203 88 G HA2 -0.305 3.658 3.960 0.004 0.000 0.263 88 G HA3 -0.305 3.658 3.960 0.004 0.000 0.263 88 G C 0.395 175.292 174.900 -0.005 0.000 1.012 88 G CA 0.618 45.693 45.100 -0.042 0.000 0.749 88 G HN 0.299 nan 8.290 nan 0.000 0.512 89 V N -3.068 116.842 119.914 -0.006 0.000 2.953 89 V HA 0.702 4.824 4.120 0.004 0.000 0.304 89 V C 0.877 177.016 176.094 0.074 0.000 1.073 89 V CA -1.245 61.080 62.300 0.042 0.000 1.064 89 V CB 1.005 32.797 31.823 -0.051 0.000 1.047 89 V HN 0.338 nan 8.190 nan 0.000 0.478 90 R N 2.184 122.787 120.500 0.172 0.000 2.298 90 R HA 0.391 4.733 4.340 0.004 0.000 0.310 90 R C 0.988 177.477 176.300 0.315 0.000 1.068 90 R CA -0.344 55.860 56.100 0.173 0.000 0.957 90 R CB 0.923 31.307 30.300 0.139 0.000 1.003 90 R HN 0.766 nan 8.270 nan 0.000 0.454 91 L N 1.651 123.004 121.223 0.218 0.000 2.201 91 L HA -0.177 4.165 4.340 0.004 0.000 0.212 91 L C 2.244 179.301 176.870 0.312 0.000 1.105 91 L CA 1.364 56.379 54.840 0.291 0.000 0.775 91 L CB -0.328 41.829 42.059 0.165 0.000 0.913 91 L HN 0.692 nan 8.230 nan 0.000 0.440 92 S N -1.222 114.587 115.700 0.180 0.000 2.522 92 S HA -0.088 4.384 4.470 0.004 0.000 0.227 92 S C 1.564 176.180 174.600 0.026 0.000 0.986 92 S CA 0.365 58.616 58.200 0.085 0.000 0.929 92 S CB -0.151 63.067 63.200 0.030 0.000 0.769 92 S HN 0.458 nan 8.310 nan 0.000 0.529 93 E N 1.182 121.413 120.200 0.052 0.000 2.150 93 E HA 0.038 4.390 4.350 0.004 0.000 0.193 93 E C 0.844 177.215 176.600 -0.383 0.000 0.985 93 E CA 0.726 57.042 56.400 -0.140 0.000 0.814 93 E CB 0.076 29.710 29.700 -0.110 0.000 0.752 93 E HN 0.442 nan 8.360 nan 0.000 0.466 94 K N 0.939 121.006 120.400 -0.554 0.000 2.814 94 K HA 0.219 4.542 4.320 0.004 0.000 0.205 94 K C -2.867 173.609 176.600 -0.207 0.000 1.093 94 K CA -2.129 53.812 56.287 -0.578 0.000 1.035 94 K CB 1.347 33.194 32.500 -1.089 0.000 1.220 94 K HN -0.211 nan 8.250 nan 0.000 0.576 95 P HA -0.091 nan 4.420 nan 0.000 0.255 95 P C -1.155 176.126 177.300 -0.032 0.000 1.161 95 P CA 0.686 63.778 63.100 -0.013 0.000 0.768 95 P CB 0.479 32.160 31.700 -0.031 0.000 0.746 96 T N 3.852 118.397 114.554 -0.014 0.000 3.038 96 T HA 0.324 4.676 4.350 0.004 0.000 0.344 96 T C -0.799 173.698 174.700 -0.339 0.000 1.054 96 T CA -0.206 61.784 62.100 -0.183 0.000 1.092 96 T CB 0.095 68.940 68.868 -0.037 0.000 1.031 96 T HN 0.276 nan 8.240 nan 0.000 0.482 97 C N 2.681 121.740 119.300 -0.402 0.000 2.340 97 C HA 0.499 4.962 4.460 0.004 0.000 0.323 97 C C 1.020 175.780 174.990 -0.383 0.000 1.260 97 C CA -0.797 58.038 59.018 -0.305 0.000 1.464 97 C CB -0.478 27.199 27.740 -0.105 0.000 2.156 97 C HN 0.970 nan 8.230 nan 0.000 0.476 98 F N 1.297 121.272 119.950 0.042 0.000 2.714 98 F HA 0.143 4.672 4.527 0.004 0.000 0.294 98 F C 1.664 177.474 175.800 0.016 0.000 1.120 98 F CA 0.266 58.283 58.000 0.028 0.000 1.398 98 F CB 0.223 39.236 39.000 0.023 0.000 1.120 98 F HN 0.660 nan 8.300 nan 0.000 0.589 99 T N -3.989 110.652 114.554 0.144 0.000 2.841 99 T HA 0.298 4.650 4.350 0.004 0.000 0.296 99 T C 0.566 175.286 174.700 0.034 0.000 1.166 99 T CA -0.935 61.215 62.100 0.083 0.000 1.007 99 T CB 2.111 71.022 68.868 0.072 0.000 1.253 99 T HN -0.290 nan 8.240 nan 0.000 0.511 100 K N 0.824 121.237 120.400 0.021 0.000 2.283 100 K HA -0.000 4.322 4.320 0.004 0.000 0.202 100 K C 1.910 178.480 176.600 -0.050 0.000 1.048 100 K CA 1.444 57.733 56.287 0.002 0.000 0.948 100 K CB -0.270 32.242 32.500 0.019 0.000 0.742 100 K HN 0.787 nan 8.250 nan 0.000 0.458 101 S N -0.480 115.186 115.700 -0.056 0.000 2.554 101 S HA 0.053 4.525 4.470 0.004 0.000 0.226 101 S C 0.652 175.182 174.600 -0.115 0.000 0.980 101 S CA -0.371 57.756 58.200 -0.123 0.000 0.939 101 S CB -0.014 63.140 63.200 -0.077 0.000 0.832 101 S HN 0.246 nan 8.310 nan 0.000 0.486 102 T N -1.070 113.452 114.554 -0.054 0.000 2.778 102 T HA 0.764 5.116 4.350 0.004 0.000 0.293 102 T C -1.069 173.652 174.700 0.034 0.000 1.144 102 T CA -0.900 61.202 62.100 0.002 0.000 1.010 102 T CB 1.594 70.489 68.868 0.046 0.000 1.325 102 T HN 0.350 nan 8.240 nan 0.000 0.515 103 I N 0.530 121.165 120.570 0.108 0.000 2.644 103 I HA 0.599 4.772 4.170 0.004 0.000 0.291 103 I C -1.289 174.968 176.117 0.233 0.000 1.180 103 I CA -0.394 60.984 61.300 0.130 0.000 1.040 103 I CB 2.096 40.178 38.000 0.136 0.000 1.255 103 I HN 0.864 nan 8.210 nan 0.000 0.422 104 S N 5.339 121.150 115.700 0.185 0.000 2.621 104 S HA 0.417 4.889 4.470 0.004 0.000 0.302 104 S C -0.943 173.825 174.600 0.280 0.000 1.093 104 S CA -0.551 57.803 58.200 0.257 0.000 1.017 104 S CB 1.784 65.184 63.200 0.333 0.000 1.077 104 S HN 0.728 nan 8.310 nan 0.000 0.517 105 C N 4.528 124.002 119.300 0.290 0.000 2.415 105 C HA 0.362 4.825 4.460 0.004 0.000 0.369 105 C C 1.789 176.825 174.990 0.077 0.000 1.279 105 C CA -0.836 58.259 59.018 0.129 0.000 1.886 105 C CB -1.133 26.677 27.740 0.116 0.000 2.468 105 C HN 1.038 nan 8.230 nan 0.000 0.553 106 W N 4.103 125.504 121.300 0.168 0.000 2.611 106 W HA -0.079 4.583 4.660 0.004 0.000 0.251 106 W C 1.401 178.016 176.519 0.161 0.000 1.265 106 W CA 0.375 57.800 57.345 0.133 0.000 1.295 106 W CB -1.308 28.180 29.460 0.047 0.000 1.129 106 W HN 0.914 nan 8.180 nan 0.000 0.630 107 Y N 1.261 121.250 120.300 -0.518 0.000 2.159 107 Y HA -0.148 4.404 4.550 0.004 0.000 0.285 107 Y C 1.669 177.301 175.900 -0.447 0.000 1.106 107 Y CA 1.811 59.576 58.100 -0.559 0.000 1.095 107 Y CB -0.290 37.631 38.460 -0.899 0.000 1.015 107 Y HN -0.084 nan 8.280 nan 0.000 0.491 108 H N -1.367 117.742 119.070 0.065 0.000 2.674 108 H HA 0.287 4.845 4.556 0.004 0.000 0.274 108 H C 1.014 176.416 175.328 0.124 0.000 1.121 108 H CA 0.464 56.533 56.048 0.035 0.000 1.132 108 H CB 1.031 30.742 29.762 -0.086 0.000 1.606 108 H HN 0.552 nan 8.280 nan 0.000 0.558 109 G N 0.377 109.322 108.800 0.241 0.000 2.176 109 G HA2 -0.310 3.652 3.960 0.004 0.000 0.253 109 G HA3 -0.310 3.652 3.960 0.004 0.000 0.253 109 G C -0.080 174.945 174.900 0.208 0.000 0.979 109 G CA -0.398 44.836 45.100 0.223 0.000 0.641 109 G HN 0.192 nan 8.290 nan 0.000 0.530 110 F N 2.196 122.104 119.950 -0.070 0.000 2.608 110 F HA 0.417 4.947 4.527 0.004 0.000 0.380 110 F C 1.225 176.787 175.800 -0.397 0.000 1.083 110 F CA 0.776 58.619 58.000 -0.262 0.000 1.266 110 F CB 0.740 39.632 39.000 -0.179 0.000 1.076 110 F HN -0.026 nan 8.300 nan 0.000 0.574 111 T N 5.497 119.748 114.554 -0.505 0.000 2.824 111 T HA 0.612 4.964 4.350 0.004 0.000 0.282 111 T C -0.850 173.463 174.700 -0.646 0.000 0.993 111 T CA -0.439 61.432 62.100 -0.381 0.000 0.967 111 T CB 0.589 69.386 68.868 -0.119 0.000 0.960 111 T HN 0.127 nan 8.240 nan 0.000 0.441 112 F N 1.055 121.048 119.950 0.071 0.000 2.522 112 F HA 0.462 4.991 4.527 0.004 0.000 0.324 112 F C 0.459 176.264 175.800 0.007 0.000 1.077 112 F CA -1.482 56.543 58.000 0.041 0.000 0.944 112 F CB 1.063 40.099 39.000 0.060 0.000 1.175 112 F HN 0.415 nan 8.300 nan 0.000 0.468 113 D N 1.898 122.392 120.400 0.157 0.000 2.343 113 D HA 0.204 4.847 4.640 0.004 0.000 0.255 113 D C 0.982 177.297 176.300 0.025 0.000 1.187 113 D CA 0.100 54.129 54.000 0.049 0.000 0.875 113 D CB 0.866 41.683 40.800 0.029 0.000 1.136 113 D HN 0.536 nan 8.370 nan 0.000 0.469 114 L N 2.841 124.004 121.223 -0.100 0.000 2.042 114 L HA -0.149 4.194 4.340 0.004 0.000 0.210 114 L C 2.112 178.917 176.870 -0.107 0.000 1.076 114 L CA 1.206 55.919 54.840 -0.212 0.000 0.749 114 L CB -0.365 41.289 42.059 -0.675 0.000 0.893 114 L HN 0.546 nan 8.230 nan 0.000 0.432 115 E N 0.093 120.230 120.200 -0.105 0.000 2.047 115 E HA -0.183 4.169 4.350 0.004 0.000 0.191 115 E C 2.028 178.694 176.600 0.109 0.000 0.987 115 E CA 2.034 58.501 56.400 0.112 0.000 0.799 115 E CB 0.028 29.783 29.700 0.092 0.000 0.752 115 E HN 0.475 nan 8.360 nan 0.000 0.449 116 T N -4.578 110.013 114.554 0.062 0.000 2.990 116 T HA 0.319 4.671 4.350 0.004 0.000 0.250 116 T C 1.568 176.300 174.700 0.054 0.000 1.041 116 T CA 0.546 62.679 62.100 0.054 0.000 1.010 116 T CB 0.427 69.321 68.868 0.043 0.000 1.003 116 T HN 0.354 nan 8.240 nan 0.000 0.499 117 G N 1.783 110.629 108.800 0.077 0.000 2.184 117 G HA2 -0.304 3.659 3.960 0.004 0.000 0.264 117 G HA3 -0.304 3.659 3.960 0.004 0.000 0.264 117 G C 0.009 175.025 174.900 0.192 0.000 0.975 117 G CA 0.449 45.611 45.100 0.103 0.000 0.642 117 G HN 0.872 nan 8.290 nan 0.000 0.536 118 K N 0.156 120.645 120.400 0.148 0.000 2.355 118 K HA 0.413 4.736 4.320 0.004 0.000 0.270 118 K C 0.496 177.197 176.600 0.169 0.000 1.003 118 K CA -0.794 55.578 56.287 0.142 0.000 0.957 118 K CB 0.294 32.831 32.500 0.062 0.000 0.939 118 K HN 0.258 nan 8.250 nan 0.000 0.482 119 L N 6.992 128.288 121.223 0.123 0.000 2.454 119 L HA 0.036 4.378 4.340 0.004 0.000 0.284 119 L C 0.663 177.439 176.870 -0.156 0.000 1.139 119 L CA 0.249 55.027 54.840 -0.103 0.000 0.911 119 L CB 0.628 42.628 42.059 -0.099 0.000 1.262 119 L HN 0.610 nan 8.230 nan 0.000 0.453 120 V N 1.608 121.419 119.914 -0.172 0.000 2.788 120 V HA 0.260 4.382 4.120 0.004 0.000 0.251 120 V C 0.919 176.907 176.094 -0.176 0.000 1.068 120 V CA 1.249 63.469 62.300 -0.133 0.000 1.090 120 V CB -0.444 31.329 31.823 -0.084 0.000 0.710 120 V HN 0.867 nan 8.190 nan 0.000 0.467 121 T N -1.067 113.332 114.554 -0.259 0.000 2.663 121 T HA 0.581 4.933 4.350 0.004 0.000 0.305 121 T C -2.107 172.371 174.700 -0.369 0.000 1.660 121 T CA -0.409 61.530 62.100 -0.267 0.000 0.976 121 T CB 1.473 70.234 68.868 -0.179 0.000 1.705 121 T HN 0.216 nan 8.240 nan 0.000 0.494 122 I N 2.626 122.999 120.570 -0.329 0.000 2.500 122 I HA 0.316 4.488 4.170 0.004 0.000 0.286 122 I C 1.552 177.561 176.117 -0.181 0.000 1.063 122 I CA -0.863 60.242 61.300 -0.324 0.000 1.062 122 I CB 2.051 39.776 38.000 -0.457 0.000 1.223 122 I HN 0.515 nan 8.210 nan 0.000 0.435 123 V N 4.606 124.449 119.914 -0.117 0.000 2.242 123 V HA -0.380 3.742 4.120 0.004 0.000 0.257 123 V C 1.850 177.876 176.094 -0.114 0.000 1.073 123 V CA 2.813 65.035 62.300 -0.130 0.000 1.058 123 V CB -0.527 31.232 31.823 -0.106 0.000 0.664 123 V HN 0.931 nan 8.190 nan 0.000 0.451 124 A N -0.856 121.920 122.820 -0.073 0.000 2.610 124 A HA 0.396 4.718 4.320 0.004 0.000 0.286 124 A C 0.684 178.229 177.584 -0.065 0.000 1.306 124 A CA 0.322 52.324 52.037 -0.059 0.000 0.942 124 A CB -0.292 18.694 19.000 -0.023 0.000 1.112 124 A HN 0.530 nan 8.150 nan 0.000 0.527 125 N N -0.005 118.636 118.700 -0.099 0.000 2.605 125 N HA 0.118 4.860 4.740 0.004 0.000 0.265 125 N C -2.350 173.071 175.510 -0.149 0.000 1.625 125 N CA -0.844 52.139 53.050 -0.112 0.000 0.862 125 N CB 0.838 39.255 38.487 -0.117 0.000 1.415 125 N HN 0.049 nan 8.380 nan 0.000 0.513 126 P HA -0.065 nan 4.420 nan 0.000 0.226 126 P C 0.033 177.258 177.300 -0.125 0.000 1.146 126 P CA 1.158 64.177 63.100 -0.136 0.000 0.773 126 P CB 0.467 32.101 31.700 -0.110 0.000 0.772 127 E N -0.693 119.441 120.200 -0.110 0.000 2.538 127 E HA 0.058 4.410 4.350 0.004 0.000 0.207 127 E C 0.379 176.920 176.600 -0.098 0.000 1.002 127 E CA -0.329 56.015 56.400 -0.094 0.000 0.952 127 E CB 0.186 29.844 29.700 -0.071 0.000 1.031 127 E HN 0.325 nan 8.360 nan 0.000 0.476 128 D N 2.441 122.765 120.400 -0.126 0.000 2.488 128 D HA -0.066 4.577 4.640 0.004 0.000 0.238 128 D C 1.140 177.374 176.300 -0.111 0.000 1.138 128 D CA 0.365 54.292 54.000 -0.122 0.000 0.873 128 D CB 1.020 41.719 40.800 -0.168 0.000 1.183 128 D HN 0.107 nan 8.370 nan 0.000 0.458 129 K N 2.882 123.235 120.400 -0.078 0.000 2.360 129 K HA -0.165 4.157 4.320 0.004 0.000 0.201 129 K C 1.842 178.404 176.600 -0.063 0.000 1.046 129 K CA 0.576 56.826 56.287 -0.061 0.000 0.945 129 K CB -0.011 32.465 32.500 -0.040 0.000 0.750 129 K HN 0.266 nan 8.250 nan 0.000 0.464 130 L N 1.690 122.866 121.223 -0.079 0.000 2.217 130 L HA 0.162 4.505 4.340 0.004 0.000 0.211 130 L C 0.611 177.420 176.870 -0.101 0.000 1.107 130 L CA 0.797 55.598 54.840 -0.066 0.000 0.783 130 L CB -0.066 41.964 42.059 -0.049 0.000 0.919 130 L HN 0.162 nan 8.230 nan 0.000 0.442 131 I N 0.657 121.128 120.570 -0.164 0.000 2.826 131 I HA 0.066 4.238 4.170 0.004 0.000 0.295 131 I C 1.635 177.689 176.117 -0.106 0.000 1.213 131 I CA 0.993 62.185 61.300 -0.181 0.000 1.436 131 I CB -0.249 37.629 38.000 -0.203 0.000 1.348 131 I HN 0.490 nan 8.210 nan 0.000 0.570 132 G N 3.890 112.639 108.800 -0.086 0.000 2.212 132 G HA2 -0.350 3.613 3.960 0.004 0.000 0.266 132 G HA3 -0.350 3.613 3.960 0.004 0.000 0.266 132 G C 0.858 175.746 174.900 -0.020 0.000 0.978 132 G CA 0.724 45.797 45.100 -0.046 0.000 0.632 132 G HN 0.764 nan 8.290 nan 0.000 0.537 133 T N -3.032 111.512 114.554 -0.016 0.000 3.107 133 T HA 0.509 4.861 4.350 0.004 0.000 0.249 133 T C 0.716 175.431 174.700 0.026 0.000 1.096 133 T CA 1.612 63.713 62.100 0.002 0.000 1.012 133 T CB 0.825 69.693 68.868 -0.001 0.000 0.977 133 T HN 1.294 nan 8.240 nan 0.000 0.527 134 T N -1.451 113.130 114.554 0.044 0.000 2.658 134 T HA 0.618 4.970 4.350 0.004 0.000 0.306 134 T C -1.260 173.515 174.700 0.124 0.000 1.544 134 T CA 0.136 62.283 62.100 0.078 0.000 0.991 134 T CB 1.170 70.096 68.868 0.098 0.000 1.774 134 T HN 0.754 nan 8.240 nan 0.000 0.479 135 G N -0.211 108.684 108.800 0.158 0.000 2.342 135 G HA2 0.551 4.513 3.960 0.004 0.000 0.297 135 G HA3 0.551 4.513 3.960 0.004 0.000 0.297 135 G C -1.071 173.899 174.900 0.117 0.000 1.313 135 G CA 0.145 45.383 45.100 0.231 0.000 0.830 135 G HN 1.551 nan 8.290 nan 0.000 0.506 136 V N -1.926 117.997 119.914 0.014 0.000 2.834 136 V HA 0.835 4.957 4.120 0.004 0.000 0.313 136 V C 0.550 176.586 176.094 -0.097 0.000 1.060 136 V CA -0.569 61.660 62.300 -0.119 0.000 0.989 136 V CB 1.161 32.775 31.823 -0.348 0.000 1.041 136 V HN 0.911 nan 8.190 nan 0.000 0.459 137 T N 3.227 117.708 114.554 -0.121 0.000 2.932 137 T HA 0.396 4.748 4.350 0.004 0.000 0.312 137 T C 0.474 174.938 174.700 -0.393 0.000 1.071 137 T CA 0.546 62.498 62.100 -0.247 0.000 1.128 137 T CB 0.381 69.070 68.868 -0.297 0.000 0.984 137 T HN 1.230 nan 8.240 nan 0.000 0.549 138 T N -0.001 114.284 114.554 -0.449 0.000 2.918 138 T HA 0.649 5.001 4.350 0.004 0.000 0.286 138 T C -1.274 173.050 174.700 -0.625 0.000 1.026 138 T CA -0.873 61.020 62.100 -0.345 0.000 1.031 138 T CB 0.810 69.632 68.868 -0.077 0.000 1.046 138 T HN 0.482 nan 8.240 nan 0.000 0.479 139 Y N 0.749 121.089 120.300 0.067 0.000 2.361 139 Y HA 0.484 5.036 4.550 0.004 0.000 0.337 139 Y C -2.503 173.439 175.900 0.071 0.000 0.965 139 Y CA -2.611 55.518 58.100 0.049 0.000 1.091 139 Y CB 1.754 40.218 38.460 0.007 0.000 1.182 139 Y HN 0.505 nan 8.280 nan 0.000 0.450 140 P HA 0.050 nan 4.420 nan 0.000 0.266 140 P C -0.882 176.574 177.300 0.259 0.000 1.195 140 P CA 0.075 63.269 63.100 0.156 0.000 0.768 140 P CB 0.740 32.472 31.700 0.054 0.000 0.838 141 V N 3.485 123.585 119.914 0.311 0.000 2.680 141 V HA 0.389 4.511 4.120 0.004 0.000 0.309 141 V C -0.438 175.889 176.094 0.389 0.000 1.052 141 V CA -0.307 62.209 62.300 0.361 0.000 0.908 141 V CB 1.918 33.825 31.823 0.140 0.000 1.001 141 V HN 0.603 nan 8.190 nan 0.000 0.431 142 H N 3.291 122.536 119.070 0.292 0.000 3.177 142 H HA 0.387 4.945 4.556 0.004 0.000 0.314 142 H C -0.776 174.607 175.328 0.092 0.000 1.059 142 H CA -0.382 55.698 56.048 0.052 0.000 1.515 142 H CB 1.311 30.885 29.762 -0.313 0.000 1.672 142 H HN 0.818 nan 8.280 nan 0.000 0.514 143 E N 3.997 124.348 120.200 0.251 0.000 2.197 143 E HA 0.516 4.868 4.350 0.004 0.000 0.281 143 E C -1.276 175.461 176.600 0.228 0.000 0.995 143 E CA -0.733 55.787 56.400 0.199 0.000 0.808 143 E CB 1.404 31.153 29.700 0.081 0.000 1.093 143 E HN 0.281 nan 8.360 nan 0.000 0.394 144 V N 5.352 125.392 119.914 0.210 0.000 2.852 144 V HA 0.200 4.322 4.120 0.004 0.000 0.300 144 V C -1.201 174.972 176.094 0.132 0.000 1.205 144 V CA -0.701 61.696 62.300 0.161 0.000 0.940 144 V CB 1.821 33.734 31.823 0.150 0.000 1.047 144 V HN 0.966 nan 8.190 nan 0.000 0.429 145 N N 4.564 123.324 118.700 0.101 0.000 2.707 145 N HA -0.207 4.536 4.740 0.004 0.000 0.253 145 N C 1.052 176.629 175.510 0.111 0.000 0.998 145 N CA 2.026 55.133 53.050 0.095 0.000 0.751 145 N CB -1.013 37.530 38.487 0.093 0.000 0.920 145 N HN 1.984 nan 8.380 nan 0.000 0.539 146 G N -1.798 107.069 108.800 0.111 0.000 2.175 146 G HA2 -0.309 3.653 3.960 0.004 0.000 0.244 146 G HA3 -0.309 3.653 3.960 0.004 0.000 0.244 146 G C 0.005 175.016 174.900 0.185 0.000 0.982 146 G CA 0.506 45.691 45.100 0.142 0.000 0.641 146 G HN 0.416 nan 8.290 nan 0.000 0.527 147 M N 0.307 119.964 119.600 0.096 0.000 2.395 147 M HA 0.584 5.066 4.480 0.004 0.000 0.307 147 M C -0.372 175.821 176.300 -0.178 0.000 1.091 147 M CA -0.690 54.544 55.300 -0.111 0.000 0.919 147 M CB 2.355 34.778 32.600 -0.296 0.000 1.662 147 M HN 0.030 nan 8.290 nan 0.000 0.440 148 I N 3.188 123.570 120.570 -0.313 0.000 2.307 148 I HA 0.348 4.520 4.170 0.004 0.000 0.289 148 I C -1.092 174.802 176.117 -0.372 0.000 1.021 148 I CA -0.286 60.905 61.300 -0.182 0.000 1.224 148 I CB 0.517 38.466 38.000 -0.086 0.000 1.376 148 I HN 0.491 nan 8.210 nan 0.000 0.470 149 F N 5.545 125.455 119.950 -0.066 0.000 2.397 149 F HA 0.573 5.103 4.527 0.004 0.000 0.331 149 F C 0.204 176.174 175.800 0.283 0.000 1.090 149 F CA -0.620 57.379 58.000 -0.002 0.000 1.065 149 F CB 1.646 40.614 39.000 -0.052 0.000 1.184 149 F HN 0.013 nan 8.300 nan 0.000 0.499 150 V N 3.160 123.341 119.914 0.444 0.000 2.735 150 V HA 0.276 4.398 4.120 0.004 0.000 0.310 150 V C -1.120 175.068 176.094 0.156 0.000 1.061 150 V CA -0.983 61.504 62.300 0.312 0.000 0.913 150 V CB 2.113 33.995 31.823 0.098 0.000 1.005 150 V HN 0.510 nan 8.190 nan 0.000 0.428 151 F N 4.954 124.631 119.950 -0.455 0.000 2.368 151 F HA 0.519 5.048 4.527 0.004 0.000 0.362 151 F C 0.091 175.720 175.800 -0.284 0.000 1.137 151 F CA -0.511 56.968 58.000 -0.867 0.000 1.161 151 F CB 0.839 38.911 39.000 -1.546 0.000 1.265 151 F HN 0.266 nan 8.300 nan 0.000 0.530 152 V N 7.735 127.343 119.914 -0.510 0.000 2.405 152 V HA 0.346 4.468 4.120 0.004 0.000 0.264 152 V C 0.014 175.796 176.094 -0.520 0.000 1.048 152 V CA -0.250 61.835 62.300 -0.358 0.000 0.966 152 V CB 0.084 31.766 31.823 -0.234 0.000 1.015 152 V HN 0.766 nan 8.190 nan 0.000 0.477 153 R N 3.011 123.392 120.500 -0.198 0.000 2.867 153 R HA 0.714 5.056 4.340 0.004 0.000 0.268 153 R C -0.713 175.607 176.300 0.034 0.000 1.014 153 R CA -1.030 54.922 56.100 -0.247 0.000 0.946 153 R CB 1.908 32.084 30.300 -0.208 0.000 1.208 153 R HN 0.529 nan 8.270 nan 0.000 0.477 154 E N 0.565 120.783 120.200 0.031 0.000 2.392 154 E HA -0.005 4.347 4.350 0.004 0.000 0.259 154 E C -0.115 176.552 176.600 0.111 0.000 1.108 154 E CA -0.489 55.963 56.400 0.086 0.000 0.916 154 E CB 0.596 30.357 29.700 0.102 0.000 0.989 154 E HN 0.533 nan 8.360 nan 0.000 0.432 155 D N 1.490 121.934 120.400 0.074 0.000 2.190 155 D HA -0.171 4.471 4.640 0.004 0.000 0.200 155 D C 0.985 177.316 176.300 0.053 0.000 0.992 155 D CA 1.378 55.402 54.000 0.040 0.000 0.854 155 D CB -0.154 40.661 40.800 0.024 0.000 0.936 155 D HN 0.484 nan 8.370 nan 0.000 0.462 156 D N -0.994 119.455 120.400 0.081 0.000 2.363 156 D HA -0.066 4.577 4.640 0.004 0.000 0.214 156 D C 0.123 176.481 176.300 0.098 0.000 1.093 156 D CA -0.607 53.433 54.000 0.067 0.000 0.837 156 D CB -0.976 39.850 40.800 0.042 0.000 0.948 156 D HN 0.048 nan 8.370 nan 0.000 0.507 157 F N 2.344 122.308 119.950 0.023 0.000 2.506 157 F HA 0.301 4.830 4.527 0.004 0.000 0.371 157 F C -2.053 173.769 175.800 0.038 0.000 1.078 157 F CA -2.296 55.733 58.000 0.049 0.000 1.195 157 F CB 0.529 39.587 39.000 0.097 0.000 1.099 157 F HN -0.219 nan 8.300 nan 0.000 0.548 158 P HA 0.034 nan 4.420 nan 0.000 0.268 158 P C 0.009 177.245 177.300 -0.106 0.000 1.204 158 P CA 0.038 63.004 63.100 -0.224 0.000 0.768 158 P CB 0.720 32.243 31.700 -0.295 0.000 0.842 159 D N 2.072 122.464 120.400 -0.014 0.000 2.104 159 D HA -0.186 4.456 4.640 0.004 0.000 0.194 159 D C 1.629 177.921 176.300 -0.013 0.000 0.994 159 D CA 1.341 55.355 54.000 0.023 0.000 0.830 159 D CB -0.251 40.557 40.800 0.014 0.000 0.959 159 D HN 0.559 nan 8.370 nan 0.000 0.452 160 E N 0.657 120.827 120.200 -0.051 0.000 2.401 160 E HA -0.168 4.184 4.350 0.004 0.000 0.199 160 E C 0.451 177.009 176.600 -0.071 0.000 1.023 160 E CA 0.854 57.221 56.400 -0.055 0.000 0.859 160 E CB -0.179 29.487 29.700 -0.056 0.000 0.780 160 E HN 0.264 nan 8.360 nan 0.000 0.523 161 D N 0.671 120.997 120.400 -0.124 0.000 2.349 161 D HA 0.082 4.724 4.640 0.004 0.000 0.214 161 D C 0.010 176.379 176.300 0.115 0.000 1.063 161 D CA -0.057 53.870 54.000 -0.122 0.000 0.847 161 D CB 0.558 41.055 40.800 -0.504 0.000 0.933 161 D HN -0.048 nan 8.370 nan 0.000 0.513 162 V N 4.422 124.391 119.914 0.092 0.000 2.493 162 V HA 0.086 4.209 4.120 0.004 0.000 0.292 162 V C -1.579 174.411 176.094 -0.174 0.000 1.016 162 V CA -0.693 61.492 62.300 -0.191 0.000 1.097 162 V CB 0.436 32.059 31.823 -0.334 0.000 0.947 162 V HN 0.086 nan 8.190 nan 0.000 0.479 163 P HA 0.413 nan 4.420 nan 0.000 0.278 163 P C -2.766 174.522 177.300 -0.019 0.000 1.266 163 P CA -2.054 60.998 63.100 -0.079 0.000 0.807 163 P CB 0.722 32.448 31.700 0.044 0.000 1.094 164 P HA 0.027 nan 4.420 nan 0.000 0.271 164 P C 1.063 178.109 177.300 -0.424 0.000 1.218 164 P CA -0.370 62.548 63.100 -0.305 0.000 0.780 164 P CB 0.729 32.191 31.700 -0.397 0.000 0.901 165 L N 3.694 124.419 121.223 -0.830 0.000 2.089 165 L HA -0.230 4.112 4.340 0.004 0.000 0.213 165 L C 2.369 178.812 176.870 -0.712 0.000 1.079 165 L CA 2.566 56.585 54.840 -1.367 0.000 0.758 165 L CB -1.628 39.425 42.059 -1.677 0.000 0.891 165 L HN 0.496 nan 8.230 nan 0.000 0.433 166 A N -1.590 120.943 122.820 -0.478 0.000 2.024 166 A HA -0.271 4.051 4.320 0.004 0.000 0.220 166 A C 2.123 179.664 177.584 -0.072 0.000 1.164 166 A CA 1.877 53.755 52.037 -0.264 0.000 0.643 166 A CB -1.142 17.765 19.000 -0.155 0.000 0.806 166 A HN 0.780 nan 8.150 nan 0.000 0.451 167 H N -1.378 117.590 119.070 -0.170 0.000 2.491 167 H HA -0.065 4.494 4.556 0.004 0.000 0.290 167 H C 0.323 175.614 175.328 -0.062 0.000 1.050 167 H CA 0.800 56.798 56.048 -0.083 0.000 1.309 167 H CB 0.237 29.996 29.762 -0.005 0.000 1.392 167 H HN 0.396 nan 8.280 nan 0.000 0.554 168 D N 0.326 120.763 120.400 0.060 0.000 2.559 168 D HA 0.223 4.865 4.640 0.004 0.000 0.234 168 D C -0.304 175.945 176.300 -0.085 0.000 1.226 168 D CA 0.147 54.186 54.000 0.065 0.000 0.830 168 D CB 0.565 41.523 40.800 0.264 0.000 1.028 168 D HN 0.204 nan 8.370 nan 0.000 0.492 169 L N 0.270 121.370 121.223 -0.204 0.000 2.354 169 L HA 0.483 4.826 4.340 0.004 0.000 0.264 169 L C -2.301 174.362 176.870 -0.346 0.000 1.008 169 L CA -2.310 52.357 54.840 -0.289 0.000 0.819 169 L CB 2.322 44.161 42.059 -0.368 0.000 1.339 169 L HN -0.316 nan 8.230 nan 0.000 0.420 170 P HA -0.020 nan 4.420 nan 0.000 0.269 170 P C -0.727 176.395 177.300 -0.296 0.000 1.211 170 P CA -0.008 62.866 63.100 -0.376 0.000 0.781 170 P CB 0.247 31.878 31.700 -0.116 0.000 0.877 171 F N 0.568 120.477 119.950 -0.069 0.000 2.629 171 F HA 0.018 4.547 4.527 0.004 0.000 0.369 171 F C 1.726 177.455 175.800 -0.119 0.000 1.125 171 F CA 0.447 58.386 58.000 -0.101 0.000 1.330 171 F CB 0.039 38.965 39.000 -0.123 0.000 1.071 171 F HN 0.061 nan 8.300 nan 0.000 0.595 172 R N 2.298 122.794 120.500 -0.007 0.000 2.540 172 R HA 0.639 4.982 4.340 0.004 0.000 0.287 172 R C -1.423 174.730 176.300 -0.245 0.000 0.980 172 R CA -0.813 55.273 56.100 -0.022 0.000 0.966 172 R CB 1.203 31.508 30.300 0.009 0.000 1.106 172 R HN 0.415 nan 8.270 nan 0.000 0.480 173 F N 1.122 121.161 119.950 0.148 0.000 2.577 173 F HA 0.352 4.882 4.527 0.004 0.000 0.318 173 F C -1.234 174.639 175.800 0.122 0.000 1.065 173 F CA -2.166 55.923 58.000 0.148 0.000 0.929 173 F CB 1.650 40.719 39.000 0.115 0.000 1.237 173 F HN 0.415 nan 8.300 nan 0.000 0.468 174 P HA -0.097 nan 4.420 nan 0.000 0.242 174 P C 1.038 178.450 177.300 0.188 0.000 1.197 174 P CA 0.840 64.140 63.100 0.334 0.000 0.765 174 P CB 0.135 31.978 31.700 0.239 0.000 0.936 175 E N 1.666 121.917 120.200 0.085 0.000 2.136 175 E HA -0.219 4.133 4.350 0.004 0.000 0.202 175 E C 1.251 177.819 176.600 -0.054 0.000 1.019 175 E CA 1.271 57.673 56.400 0.004 0.000 0.819 175 E CB -0.054 29.634 29.700 -0.019 0.000 0.739 175 E HN 0.226 nan 8.360 nan 0.000 0.458 176 R N -0.028 120.371 120.500 -0.168 0.000 2.552 176 R HA 0.217 4.559 4.340 0.004 0.000 0.314 176 R C 1.602 177.881 176.300 -0.035 0.000 1.041 176 R CA 0.090 56.048 56.100 -0.237 0.000 1.076 176 R CB 0.667 30.757 30.300 -0.350 0.000 1.290 176 R HN 0.044 nan 8.270 nan 0.000 0.563 177 S N 1.585 117.439 115.700 0.257 0.000 2.399 177 S HA -0.183 4.289 4.470 0.004 0.000 0.231 177 S C 2.287 177.019 174.600 0.220 0.000 1.022 177 S CA 1.885 60.405 58.200 0.534 0.000 0.983 177 S CB 0.136 63.624 63.200 0.479 0.000 0.803 177 S HN 0.691 nan 8.310 nan 0.000 0.480 178 E N 1.201 121.437 120.200 0.059 0.000 2.072 178 E HA -0.115 4.237 4.350 0.004 0.000 0.190 178 E C 1.786 178.347 176.600 -0.066 0.000 0.982 178 E CA 1.283 57.673 56.400 -0.017 0.000 0.803 178 E CB -0.828 28.844 29.700 -0.047 0.000 0.755 178 E HN 0.687 nan 8.360 nan 0.000 0.453 179 Q N -1.675 118.000 119.800 -0.208 0.000 2.079 179 Q HA 0.018 4.361 4.340 0.004 0.000 0.200 179 Q C -0.105 175.650 176.000 -0.410 0.000 0.974 179 Q CA 1.034 56.549 55.803 -0.480 0.000 0.840 179 Q CB 0.031 28.207 28.738 -0.937 0.000 0.898 179 Q HN 0.593 nan 8.270 nan 0.000 0.430 180 F N 1.210 121.321 119.950 0.269 0.000 2.449 180 F HA 0.429 4.958 4.527 0.004 0.000 0.329 180 F C -2.226 173.900 175.800 0.544 0.000 1.245 180 F CA -2.695 55.581 58.000 0.460 0.000 1.193 180 F CB 1.115 40.299 39.000 0.306 0.000 1.425 180 F HN -0.049 nan 8.300 nan 0.000 0.544 181 P HA -0.068 nan 4.420 nan 0.000 0.263 181 P C -0.629 176.750 177.300 0.131 0.000 1.175 181 P CA 0.568 63.780 63.100 0.186 0.000 0.761 181 P CB 0.118 31.843 31.700 0.041 0.000 0.794 182 H N 2.025 120.972 119.070 -0.205 0.000 2.514 182 H HA 0.304 4.862 4.556 0.004 0.000 0.226 182 H C -2.195 172.671 175.328 -0.769 0.000 1.421 182 H CA -2.087 53.526 56.048 -0.725 0.000 1.394 182 H CB 0.070 29.262 29.762 -0.950 0.000 1.701 182 H HN 0.211 nan 8.280 nan 0.000 0.515 183 P HA -0.156 nan 4.420 nan 0.000 0.221 183 P C 0.876 177.933 177.300 -0.406 0.000 1.145 183 P CA 0.792 63.641 63.100 -0.418 0.000 0.795 183 P CB 0.603 32.135 31.700 -0.279 0.000 0.775 184 L N -2.186 118.693 121.223 -0.573 0.000 2.591 184 L HA 0.141 4.484 4.340 0.004 0.000 0.228 184 L C 0.407 177.219 176.870 -0.096 0.000 1.133 184 L CA -0.166 54.436 54.840 -0.396 0.000 0.880 184 L CB -0.587 41.199 42.059 -0.455 0.000 1.033 184 L HN 0.119 nan 8.230 nan 0.000 0.450 185 W N -2.210 119.038 121.300 -0.086 0.000 3.298 185 W HA 0.505 5.167 4.660 0.004 0.000 0.302 185 W C -3.117 173.415 176.519 0.021 0.000 1.255 185 W CA -2.094 55.202 57.345 -0.083 0.000 1.196 185 W CB -0.330 29.043 29.460 -0.145 0.000 1.364 185 W HN -0.391 nan 8.180 nan 0.000 0.566 186 P HA 0.125 nan 4.420 nan 0.000 0.272 186 P C -0.026 177.396 177.300 0.203 0.000 1.240 186 P CA 0.093 63.291 63.100 0.163 0.000 0.791 186 P CB 0.968 32.679 31.700 0.019 0.000 0.978 187 S N 0.521 116.349 115.700 0.213 0.000 2.546 187 S HA 0.086 4.559 4.470 0.004 0.000 0.290 187 S C 0.518 175.136 174.600 0.031 0.000 1.290 187 S CA 0.018 58.246 58.200 0.046 0.000 1.069 187 S CB -0.417 62.933 63.200 0.250 0.000 0.846 187 S HN 0.345 nan 8.310 nan 0.000 0.495 188 S N 5.220 120.860 115.700 -0.100 0.000 2.528 188 S HA 0.303 4.775 4.470 0.004 0.000 0.277 188 S C -1.755 172.931 174.600 0.144 0.000 1.297 188 S CA -0.943 57.246 58.200 -0.017 0.000 1.052 188 S CB 0.436 63.568 63.200 -0.112 0.000 0.917 188 S HN 0.547 nan 8.310 nan 0.000 0.492 189 P HA 0.228 nan 4.420 nan 0.000 0.276 189 P C -0.522 176.935 177.300 0.261 0.000 1.252 189 P CA -0.457 62.745 63.100 0.170 0.000 0.802 189 P CB 0.953 32.718 31.700 0.110 0.000 1.035 190 S N -0.344 115.481 115.700 0.208 0.000 2.664 190 S HA 0.246 4.719 4.470 0.004 0.000 0.304 190 S C 1.187 175.854 174.600 0.112 0.000 1.099 190 S CA -0.841 57.463 58.200 0.173 0.000 1.003 190 S CB 0.853 64.094 63.200 0.068 0.000 1.092 190 S HN 0.135 nan 8.310 nan 0.000 0.525 191 V N 3.569 123.496 119.914 0.023 0.000 2.759 191 V HA -0.064 4.059 4.120 0.004 0.000 0.256 191 V C 1.895 177.990 176.094 0.001 0.000 1.080 191 V CA 1.531 63.863 62.300 0.053 0.000 1.101 191 V CB -0.726 31.131 31.823 0.057 0.000 0.698 191 V HN 0.750 nan 8.190 nan 0.000 0.477 192 L N -0.946 120.240 121.223 -0.062 0.000 2.341 192 L HA 0.052 4.394 4.340 0.004 0.000 0.214 192 L C 0.632 177.495 176.870 -0.012 0.000 1.115 192 L CA 0.214 55.009 54.840 -0.075 0.000 0.820 192 L CB -0.348 41.629 42.059 -0.136 0.000 0.944 192 L HN 0.311 nan 8.230 nan 0.000 0.452 193 D N 0.893 121.304 120.400 0.019 0.000 2.423 193 D HA 0.017 4.660 4.640 0.004 0.000 0.238 193 D C -0.182 176.139 176.300 0.034 0.000 1.142 193 D CA 0.201 54.222 54.000 0.035 0.000 0.884 193 D CB 0.567 41.401 40.800 0.058 0.000 1.199 193 D HN -0.061 nan 8.370 nan 0.000 0.438 194 D N 0.642 121.060 120.400 0.030 0.000 2.414 194 D HA 0.040 4.682 4.640 0.004 0.000 0.242 194 D C 0.719 177.037 176.300 0.030 0.000 1.129 194 D CA 0.292 54.309 54.000 0.028 0.000 0.885 194 D CB 0.130 40.943 40.800 0.023 0.000 1.198 194 D HN 0.398 nan 8.370 nan 0.000 0.437 195 N N -0.738 117.982 118.700 0.033 0.000 2.828 195 N HA -0.227 4.516 4.740 0.004 0.000 0.248 195 N C -0.562 174.968 175.510 0.034 0.000 1.044 195 N CA 0.502 53.571 53.050 0.032 0.000 0.851 195 N CB -0.603 37.898 38.487 0.023 0.000 1.136 195 N HN 0.477 nan 8.380 nan 0.000 0.572 196 A N 0.636 123.482 122.820 0.043 0.000 2.409 196 A HA 0.512 4.835 4.320 0.004 0.000 0.262 196 A C 0.421 178.047 177.584 0.069 0.000 1.113 196 A CA -0.006 52.063 52.037 0.053 0.000 0.790 196 A CB 0.652 19.698 19.000 0.077 0.000 1.046 196 A HN 0.077 nan 8.150 nan 0.000 0.496 197 V N 3.798 123.760 119.914 0.079 0.000 2.435 197 V HA 0.402 4.524 4.120 0.004 0.000 0.290 197 V C -0.070 176.116 176.094 0.154 0.000 1.030 197 V CA -0.490 61.873 62.300 0.104 0.000 0.881 197 V CB 1.589 33.532 31.823 0.200 0.000 0.983 197 V HN 0.637 nan 8.190 nan 0.000 0.445 198 V N 4.666 124.575 119.914 -0.008 0.000 2.459 198 V HA 0.568 4.690 4.120 0.004 0.000 0.295 198 V C -0.642 175.250 176.094 -0.336 0.000 1.029 198 V CA -0.555 61.757 62.300 0.020 0.000 0.874 198 V CB 1.580 33.506 31.823 0.172 0.000 0.985 198 V HN 0.834 nan 8.190 nan 0.000 0.438 199 H N 2.550 121.542 119.070 -0.130 0.000 2.782 199 H HA 0.797 5.355 4.556 0.004 0.000 0.347 199 H C 0.241 175.324 175.328 -0.409 0.000 1.038 199 H CA 0.258 55.927 56.048 -0.632 0.000 1.255 199 H CB 2.110 31.020 29.762 -1.420 0.000 1.623 199 H HN 0.956 nan 8.280 nan 0.000 0.525 200 G N 1.500 110.187 108.800 -0.188 0.000 2.356 200 G HA2 0.423 4.386 3.960 0.004 0.000 0.281 200 G HA3 0.423 4.386 3.960 0.004 0.000 0.281 200 G C -1.412 173.541 174.900 0.089 0.000 1.246 200 G CA -0.356 44.819 45.100 0.126 0.000 0.889 200 G HN 0.574 nan 8.290 nan 0.000 0.486 201 M N -1.042 118.696 119.600 0.230 0.000 2.833 201 M HA 0.744 5.226 4.480 0.004 0.000 0.270 201 M C -1.408 174.872 176.300 -0.033 0.000 1.209 201 M CA -1.052 54.335 55.300 0.145 0.000 0.826 201 M CB 2.239 34.833 32.600 -0.010 0.000 1.657 201 M HN 1.129 nan 8.290 nan 0.000 0.492 202 H N -0.934 117.931 119.070 -0.342 0.000 2.806 202 H HA 0.908 5.466 4.556 0.004 0.000 0.367 202 H C -1.661 173.392 175.328 -0.458 0.000 1.136 202 H CA -0.888 54.694 56.048 -0.778 0.000 1.178 202 H CB 1.525 30.070 29.762 -2.029 0.000 1.718 202 H HN 0.935 nan 8.280 nan 0.000 0.540 203 R N 0.851 121.196 120.500 -0.257 0.000 2.774 203 R HA 0.577 4.920 4.340 0.004 0.000 0.272 203 R C -1.325 174.857 176.300 -0.196 0.000 1.000 203 R CA -1.118 54.881 56.100 -0.168 0.000 0.906 203 R CB 1.218 31.484 30.300 -0.057 0.000 1.227 203 R HN 0.552 nan 8.270 nan 0.000 0.468 204 T N 1.073 115.479 114.554 -0.246 0.000 2.870 204 T HA 0.338 4.691 4.350 0.004 0.000 0.300 204 T C 0.295 174.506 174.700 -0.814 0.000 0.989 204 T CA 0.195 62.017 62.100 -0.462 0.000 1.139 204 T CB 1.024 69.664 68.868 -0.379 0.000 0.920 204 T HN 0.657 nan 8.240 nan 0.000 0.537 205 G N 1.663 109.852 108.800 -1.019 0.000 2.371 205 G HA2 0.605 4.567 3.960 0.004 0.000 0.326 205 G HA3 0.605 4.567 3.960 0.004 0.000 0.326 205 G C -0.952 173.267 174.900 -1.134 0.000 1.127 205 G CA -0.767 43.653 45.100 -1.134 0.000 0.885 205 G HN 0.629 nan 8.290 nan 0.000 0.477 206 F N 1.586 121.439 119.950 -0.162 0.000 2.313 206 F HA 0.645 5.174 4.527 0.004 0.000 0.369 206 F C 0.903 176.710 175.800 0.011 0.000 1.109 206 F CA 0.144 58.098 58.000 -0.077 0.000 1.132 206 F CB 1.554 40.510 39.000 -0.073 0.000 1.291 206 F HN 0.888 nan 8.300 nan 0.000 0.496 207 G N 2.293 111.175 108.800 0.136 0.000 2.339 207 G HA2 -0.020 3.942 3.960 0.004 0.000 0.381 207 G HA3 -0.020 3.942 3.960 0.004 0.000 0.381 207 G C -1.683 173.336 174.900 0.200 0.000 1.400 207 G CA -1.454 43.729 45.100 0.138 0.000 1.002 207 G HN 0.616 nan 8.290 nan 0.000 0.633 208 N N 0.480 119.255 118.700 0.125 0.000 2.441 208 N HA 0.162 4.904 4.740 0.004 0.000 0.251 208 N C 1.812 177.309 175.510 -0.021 0.000 1.242 208 N CA 0.562 53.662 53.050 0.084 0.000 0.898 208 N CB 0.303 38.822 38.487 0.052 0.000 1.100 208 N HN 0.744 nan 8.380 nan 0.000 0.443 209 W N 4.186 125.427 121.300 -0.098 0.000 2.363 209 W HA -0.135 4.528 4.660 0.005 0.000 0.296 209 W C 1.005 177.413 176.519 -0.186 0.000 1.212 209 W CA 0.518 57.735 57.345 -0.213 0.000 1.260 209 W CB -0.580 28.855 29.460 -0.042 0.000 1.131 209 W HN 0.544 nan 8.180 nan 0.000 0.530 210 R N 0.409 120.177 120.500 -1.220 0.000 2.083 210 R HA -0.173 4.170 4.340 0.004 0.000 0.237 210 R C 2.334 178.376 176.300 -0.431 0.000 1.137 210 R CA 2.096 57.555 56.100 -1.069 0.000 0.951 210 R CB -0.546 29.099 30.300 -1.091 0.000 0.851 210 R HN 0.101 nan 8.270 nan 0.000 0.434 211 I N 0.749 121.091 120.570 -0.380 0.000 2.361 211 I HA -0.188 3.984 4.170 0.004 0.000 0.251 211 I C 2.377 178.254 176.117 -0.400 0.000 1.133 211 I CA 1.213 62.274 61.300 -0.399 0.000 1.413 211 I CB -1.315 36.460 38.000 -0.375 0.000 1.073 211 I HN 0.185 nan 8.210 nan 0.000 0.424 212 A N -0.168 122.392 122.820 -0.433 0.000 1.897 212 A HA -0.223 4.099 4.320 0.004 0.000 0.215 212 A C 2.636 179.747 177.584 -0.788 0.000 1.181 212 A CA 1.454 53.196 52.037 -0.492 0.000 0.620 212 A CB -1.243 17.395 19.000 -0.603 0.000 0.821 212 A HN 0.526 nan 8.150 nan 0.000 0.443 213 C N 0.349 119.111 119.300 -0.898 0.000 2.429 213 C HA -0.111 4.351 4.460 0.004 0.000 0.277 213 C C 2.463 176.985 174.990 -0.780 0.000 1.262 213 C CA 1.589 59.889 59.018 -1.198 0.000 1.733 213 C CB -1.378 26.144 27.740 -0.363 0.000 2.010 213 C HN 0.685 nan 8.230 nan 0.000 0.483 214 E N 0.439 120.287 120.200 -0.587 0.000 2.265 214 E HA -0.192 4.161 4.350 0.004 0.000 0.196 214 E C 2.013 178.004 176.600 -1.015 0.000 0.996 214 E CA 0.919 56.848 56.400 -0.785 0.000 0.832 214 E CB -0.422 29.040 29.700 -0.397 0.000 0.756 214 E HN 0.734 nan 8.360 nan 0.000 0.491 215 N N 1.320 119.560 118.700 -0.767 0.000 2.084 215 N HA -0.147 4.596 4.740 0.004 0.000 0.190 215 N C 2.066 177.022 175.510 -0.924 0.000 1.030 215 N CA 1.622 54.218 53.050 -0.756 0.000 0.849 215 N CB -0.314 37.840 38.487 -0.557 0.000 1.012 215 N HN 0.169 nan 8.380 nan 0.000 0.423 216 G N 0.409 108.825 108.800 -0.640 0.000 2.469 216 G HA2 -0.240 3.722 3.960 0.004 0.000 0.220 216 G HA3 -0.240 3.722 3.960 0.004 0.000 0.220 216 G C 1.061 175.820 174.900 -0.235 0.000 1.136 216 G CA 1.117 46.014 45.100 -0.338 0.000 0.759 216 G HN 0.562 nan 8.290 nan 0.000 0.562 217 F N -0.384 119.416 119.950 -0.250 0.000 2.684 217 F HA 0.457 4.987 4.527 0.004 0.000 0.298 217 F C -0.226 175.491 175.800 -0.140 0.000 1.120 217 F CA -1.704 56.186 58.000 -0.183 0.000 1.332 217 F CB 0.064 38.942 39.000 -0.203 0.000 0.986 217 F HN -0.151 nan 8.300 nan 0.000 0.524 218 D N 1.775 121.969 120.400 -0.344 0.000 2.313 218 D HA 0.096 4.739 4.640 0.004 0.000 0.239 218 D C 0.341 176.707 176.300 0.109 0.000 1.142 218 D CA -0.050 53.857 54.000 -0.155 0.000 0.847 218 D CB 0.665 41.308 40.800 -0.263 0.000 1.082 218 D HN 0.198 nan 8.370 nan 0.000 0.480 219 N N 2.467 121.177 118.700 0.017 0.000 2.521 219 N HA -0.023 4.720 4.740 0.004 0.000 0.188 219 N C 0.804 176.351 175.510 0.062 0.000 1.146 219 N CA 0.099 53.147 53.050 -0.003 0.000 0.893 219 N CB 0.678 39.039 38.487 -0.209 0.000 0.975 219 N HN 0.436 nan 8.380 nan 0.000 0.451 220 A N 0.317 123.193 122.820 0.093 0.000 2.197 220 A HA -0.034 4.289 4.320 0.004 0.000 0.210 220 A C 1.729 179.341 177.584 0.045 0.000 1.180 220 A CA -0.002 52.079 52.037 0.074 0.000 0.846 220 A CB -0.458 18.593 19.000 0.084 0.000 0.884 220 A HN 0.400 nan 8.150 nan 0.000 0.487 221 H N 1.051 120.100 119.070 -0.035 0.000 2.529 221 H HA 0.001 4.559 4.556 0.004 0.000 0.277 221 H C 1.560 176.870 175.328 -0.030 0.000 0.999 221 H CA 1.085 57.097 56.048 -0.060 0.000 1.256 221 H CB -0.580 29.117 29.762 -0.108 0.000 1.402 221 H HN 0.581 nan 8.280 nan 0.000 0.566 222 I N -0.852 119.359 120.570 -0.597 0.000 2.953 222 I HA -0.167 4.005 4.170 0.004 0.000 0.271 222 I C 2.167 178.201 176.117 -0.139 0.000 1.286 222 I CA 0.581 61.648 61.300 -0.388 0.000 1.449 222 I CB -0.586 37.326 38.000 -0.147 0.000 1.086 222 I HN 0.093 nan 8.210 nan 0.000 0.483 223 L N 1.337 122.486 121.223 -0.124 0.000 2.191 223 L HA -0.106 4.237 4.340 0.004 0.000 0.212 223 L C 2.325 179.130 176.870 -0.109 0.000 1.103 223 L CA 1.576 56.379 54.840 -0.062 0.000 0.769 223 L CB -0.435 41.600 42.059 -0.039 0.000 0.908 223 L HN 0.132 nan 8.230 nan 0.000 0.438 224 V N -0.506 119.271 119.914 -0.229 0.000 2.688 224 V HA -0.273 3.849 4.120 0.004 0.000 0.256 224 V C 2.017 177.837 176.094 -0.458 0.000 1.084 224 V CA 1.720 63.812 62.300 -0.346 0.000 1.103 224 V CB -1.175 30.373 31.823 -0.458 0.000 0.688 224 V HN 0.587 nan 8.190 nan 0.000 0.480 225 H N 0.437 119.408 119.070 -0.165 0.000 2.551 225 H HA 0.090 4.649 4.556 0.004 0.000 0.271 225 H C 2.075 177.430 175.328 0.044 0.000 0.984 225 H CA 0.564 56.525 56.048 -0.144 0.000 1.164 225 H CB 0.101 29.686 29.762 -0.294 0.000 1.437 225 H HN 0.624 nan 8.280 nan 0.000 0.550 226 K N 0.753 121.223 120.400 0.117 0.000 2.127 226 K HA -0.170 4.152 4.320 0.004 0.000 0.208 226 K C 0.314 177.077 176.600 0.271 0.000 1.047 226 K CA 2.002 58.384 56.287 0.159 0.000 0.927 226 K CB 0.074 32.633 32.500 0.099 0.000 0.716 226 K HN 0.020 nan 8.250 nan 0.000 0.450 227 D N 0.332 120.859 120.400 0.211 0.000 2.369 227 D HA 0.075 4.717 4.640 0.004 0.000 0.211 227 D C -0.422 176.017 176.300 0.231 0.000 1.077 227 D CA -0.135 53.998 54.000 0.222 0.000 0.842 227 D CB -0.045 40.791 40.800 0.060 0.000 0.947 227 D HN 0.162 nan 8.370 nan 0.000 0.509 228 N N 0.711 119.572 118.700 0.270 0.000 2.407 228 N HA -0.022 4.721 4.740 0.004 0.000 0.250 228 N C 1.361 177.046 175.510 0.292 0.000 1.236 228 N CA 0.375 53.587 53.050 0.269 0.000 0.879 228 N CB 0.890 39.602 38.487 0.376 0.000 1.088 228 N HN -0.069 nan 8.380 nan 0.000 0.450 229 T N 1.489 116.155 114.554 0.188 0.000 2.720 229 T HA -0.159 4.193 4.350 0.004 0.000 0.268 229 T C 1.876 176.613 174.700 0.062 0.000 1.037 229 T CA 0.718 62.893 62.100 0.125 0.000 1.144 229 T CB -0.127 68.777 68.868 0.061 0.000 0.864 229 T HN 0.556 nan 8.240 nan 0.000 0.444 230 I N 1.034 121.613 120.570 0.014 0.000 2.286 230 I HA -0.170 4.002 4.170 0.004 0.000 0.248 230 I C 2.209 178.031 176.117 -0.492 0.000 1.115 230 I CA 1.019 62.172 61.300 -0.245 0.000 1.392 230 I CB -0.089 37.752 38.000 -0.265 0.000 1.065 230 I HN 0.053 nan 8.210 nan 0.000 0.418 231 V N 0.711 120.512 119.914 -0.188 0.000 2.332 231 V HA -0.332 3.790 4.120 0.004 0.000 0.248 231 V C 2.129 178.021 176.094 -0.337 0.000 1.055 231 V CA 2.366 64.553 62.300 -0.189 0.000 1.038 231 V CB -1.093 30.761 31.823 0.051 0.000 0.651 231 V HN 0.534 nan 8.190 nan 0.000 0.450 232 H N -0.474 118.549 119.070 -0.079 0.000 2.525 232 H HA 0.294 4.852 4.556 0.004 0.000 0.275 232 H C 2.104 177.364 175.328 -0.113 0.000 0.984 232 H CA 0.958 56.969 56.048 -0.061 0.000 1.264 232 H CB -0.187 29.564 29.762 -0.018 0.000 1.432 232 H HN 0.427 nan 8.280 nan 0.000 0.549 233 A N 0.724 123.495 122.820 -0.083 0.000 1.930 233 A HA -0.047 4.275 4.320 0.004 0.000 0.215 233 A C 1.846 179.304 177.584 -0.210 0.000 1.176 233 A CA 1.050 53.013 52.037 -0.123 0.000 0.632 233 A CB -0.055 18.863 19.000 -0.136 0.000 0.819 233 A HN 0.203 nan 8.150 nan 0.000 0.445 234 M N -1.110 118.240 119.600 -0.417 0.000 2.556 234 M HA 0.064 4.547 4.480 0.004 0.000 0.245 234 M C 0.479 176.609 176.300 -0.284 0.000 1.128 234 M CA 0.884 55.883 55.300 -0.500 0.000 1.069 234 M CB -0.940 30.917 32.600 -1.237 0.000 1.469 234 M HN 0.519 nan 8.290 nan 0.000 0.494 235 D N 0.341 120.621 120.400 -0.199 0.000 2.708 235 D HA -0.188 4.454 4.640 0.004 0.000 0.236 235 D C -0.288 176.054 176.300 0.070 0.000 1.146 235 D CA 0.349 54.320 54.000 -0.048 0.000 0.662 235 D CB -0.410 40.389 40.800 -0.001 0.000 1.059 235 D HN 0.232 nan 8.370 nan 0.000 0.428 236 W N -0.669 120.597 121.300 -0.058 0.000 1.629 236 W HA 0.310 4.972 4.660 0.004 0.000 0.336 236 W C 1.204 177.710 176.519 -0.022 0.000 1.478 236 W CA -0.234 57.083 57.345 -0.047 0.000 1.673 236 W CB -0.329 29.101 29.460 -0.049 0.000 1.454 236 W HN -0.115 nan 8.180 nan 0.000 0.761 237 V N 2.705 122.781 119.914 0.269 0.000 2.384 237 V HA 0.192 4.314 4.120 0.004 0.000 0.257 237 V C -0.236 175.958 176.094 0.167 0.000 0.969 237 V CA -0.570 61.826 62.300 0.159 0.000 0.910 237 V CB 0.109 31.996 31.823 0.107 0.000 1.150 237 V HN 0.225 nan 8.190 nan 0.000 0.481 238 L N 6.630 127.973 121.223 0.201 0.000 2.282 238 L HA 0.428 4.771 4.340 0.004 0.000 0.287 238 L C -1.652 175.308 176.870 0.150 0.000 1.075 238 L CA -1.480 53.486 54.840 0.210 0.000 0.839 238 L CB 1.897 44.123 42.059 0.278 0.000 1.219 238 L HN 0.342 nan 8.230 nan 0.000 0.434 239 P HA 0.004 nan 4.420 nan 0.000 0.271 239 P C 0.940 178.288 177.300 0.079 0.000 1.233 239 P CA -0.318 62.834 63.100 0.087 0.000 0.789 239 P CB 1.122 32.859 31.700 0.061 0.000 0.951 240 L N -0.510 120.751 121.223 0.063 0.000 2.131 240 L HA 0.034 4.376 4.340 0.004 0.000 0.210 240 L C 1.493 178.388 176.870 0.042 0.000 1.092 240 L CA 1.717 56.587 54.840 0.051 0.000 0.759 240 L CB -0.879 41.207 42.059 0.045 0.000 0.903 240 L HN 0.660 nan 8.230 nan 0.000 0.435 241 G N -1.154 107.677 108.800 0.051 0.000 2.328 241 G HA2 0.461 4.423 3.960 0.004 0.000 0.295 241 G HA3 0.461 4.423 3.960 0.004 0.000 0.295 241 G C -1.771 173.176 174.900 0.078 0.000 1.413 241 G CA -0.832 44.302 45.100 0.057 0.000 0.817 241 G HN -0.106 nan 8.290 nan 0.000 0.546 242 L N -0.335 120.957 121.223 0.115 0.000 2.333 242 L HA 0.752 5.095 4.340 0.004 0.000 0.269 242 L C -0.521 176.557 176.870 0.346 0.000 1.010 242 L CA -0.962 53.995 54.840 0.196 0.000 0.818 242 L CB 2.165 44.319 42.059 0.158 0.000 1.306 242 L HN 0.340 nan 8.230 nan 0.000 0.430 243 L N 3.199 124.626 121.223 0.340 0.000 2.386 243 L HA 0.541 4.884 4.340 0.004 0.000 0.271 243 L C -2.372 174.498 176.870 -0.000 0.000 0.993 243 L CA -1.764 53.206 54.840 0.216 0.000 0.819 243 L CB 2.749 44.861 42.059 0.089 0.000 1.294 243 L HN 0.310 nan 8.230 nan 0.000 0.414 244 P HA 0.097 nan 4.420 nan 0.000 0.276 244 P C 0.074 177.137 177.300 -0.396 0.000 1.230 244 P CA -0.224 62.350 63.100 -0.876 0.000 0.776 244 P CB 1.398 32.587 31.700 -0.851 0.000 0.888 245 T N -1.510 112.828 114.554 -0.361 0.000 2.985 245 T HA 0.186 4.539 4.350 0.004 0.000 0.254 245 T C 0.659 175.269 174.700 -0.149 0.000 1.021 245 T CA 0.072 62.062 62.100 -0.184 0.000 0.957 245 T CB -0.195 68.601 68.868 -0.121 0.000 1.047 245 T HN 0.550 nan 8.240 nan 0.000 0.511 246 S N -0.279 115.310 115.700 -0.185 0.000 2.618 246 S HA 0.529 5.001 4.470 0.004 0.000 0.277 246 S C -0.489 174.054 174.600 -0.095 0.000 1.138 246 S CA -0.683 57.451 58.200 -0.110 0.000 0.844 246 S CB 1.701 64.853 63.200 -0.081 0.000 1.127 246 S HN -0.118 nan 8.310 nan 0.000 0.474 247 D N 0.970 121.347 120.400 -0.038 0.000 2.269 247 D HA 0.009 4.652 4.640 0.004 0.000 0.208 247 D C 0.637 176.961 176.300 0.040 0.000 0.963 247 D CA 1.288 55.287 54.000 -0.002 0.000 0.864 247 D CB -0.144 40.665 40.800 0.015 0.000 0.936 247 D HN 0.766 nan 8.370 nan 0.000 0.505 248 D N -0.182 120.249 120.400 0.052 0.000 2.491 248 D HA -0.039 4.603 4.640 0.004 0.000 0.228 248 D C 1.617 178.067 176.300 0.251 0.000 1.183 248 D CA -0.191 53.893 54.000 0.139 0.000 0.827 248 D CB -1.298 39.571 40.800 0.113 0.000 0.989 248 D HN 0.235 nan 8.370 nan 0.000 0.494 249 C N -0.567 118.820 119.300 0.146 0.000 2.422 249 C HA 0.243 4.706 4.460 0.004 0.000 0.286 249 C C 0.861 176.182 174.990 0.552 0.000 1.412 249 C CA -0.535 58.603 59.018 0.199 0.000 1.786 249 C CB -1.371 26.098 27.740 -0.452 0.000 1.835 249 C HN 0.318 nan 8.230 nan 0.000 0.533 250 I N 0.992 121.796 120.570 0.390 0.000 2.498 250 I HA 0.556 4.728 4.170 0.004 0.000 0.290 250 I C -0.041 176.199 176.117 0.206 0.000 1.032 250 I CA -0.475 60.981 61.300 0.261 0.000 1.073 250 I CB 1.716 39.866 38.000 0.250 0.000 1.251 250 I HN 0.126 nan 8.210 nan 0.000 0.426 251 A N 6.461 129.311 122.820 0.050 0.000 2.260 251 A HA 0.672 4.995 4.320 0.004 0.000 0.314 251 A C -0.509 177.120 177.584 0.075 0.000 1.257 251 A CA -0.458 51.670 52.037 0.152 0.000 0.871 251 A CB 0.783 19.924 19.000 0.236 0.000 1.166 251 A HN 0.452 nan 8.150 nan 0.000 0.522 252 V N 3.980 123.966 119.914 0.119 0.000 2.406 252 V HA 0.301 4.423 4.120 0.004 0.000 0.272 252 V C -0.035 176.116 176.094 0.096 0.000 1.043 252 V CA -0.284 62.082 62.300 0.110 0.000 0.915 252 V CB 1.149 33.048 31.823 0.127 0.000 0.988 252 V HN 0.596 nan 8.190 nan 0.000 0.466 253 V N 5.650 125.623 119.914 0.099 0.000 2.417 253 V HA 0.495 4.617 4.120 0.004 0.000 0.291 253 V C 0.326 176.388 176.094 -0.054 0.000 1.024 253 V CA -0.433 61.907 62.300 0.068 0.000 0.861 253 V CB 1.554 33.465 31.823 0.147 0.000 0.985 253 V HN 1.055 nan 8.190 nan 0.000 0.436 254 E N 1.375 121.460 120.200 -0.193 0.000 4.170 254 E HA 0.286 4.638 4.350 0.004 0.000 0.199 254 E C -1.267 175.006 176.600 -0.545 0.000 1.080 254 E CA -0.608 55.443 56.400 -0.582 0.000 1.446 254 E CB 0.424 29.694 29.700 -0.716 0.000 1.170 254 E HN 0.642 nan 8.360 nan 0.000 0.429 255 D N 2.676 122.890 120.400 -0.311 0.000 2.256 255 D HA -0.013 4.630 4.640 0.004 0.000 0.250 255 D C 1.163 177.304 176.300 -0.265 0.000 1.093 255 D CA -0.279 53.590 54.000 -0.218 0.000 0.882 255 D CB 1.239 41.966 40.800 -0.123 0.000 1.185 255 D HN 0.195 nan 8.370 nan 0.000 0.437 256 D N 1.744 122.038 120.400 -0.177 0.000 2.160 256 D HA -0.290 4.353 4.640 0.004 0.000 0.189 256 D C 0.397 176.583 176.300 -0.190 0.000 1.003 256 D CA 1.187 55.114 54.000 -0.122 0.000 0.846 256 D CB -0.178 40.618 40.800 -0.006 0.000 0.949 256 D HN 0.374 nan 8.370 nan 0.000 0.446 257 D N 0.936 121.248 120.400 -0.147 0.000 2.422 257 D HA 0.424 5.066 4.640 0.004 0.000 0.227 257 D C 0.352 176.479 176.300 -0.288 0.000 1.190 257 D CA 0.472 54.372 54.000 -0.167 0.000 0.905 257 D CB 0.420 41.221 40.800 0.000 0.000 1.034 257 D HN 0.465 nan 8.370 nan 0.000 0.507 258 G N 3.517 111.899 108.800 -0.696 0.000 2.351 258 G HA2 -0.011 3.952 3.960 0.004 0.000 0.353 258 G HA3 -0.011 3.952 3.960 0.004 0.000 0.353 258 G C -3.164 171.501 174.900 -0.393 0.000 1.358 258 G CA -1.097 43.772 45.100 -0.384 0.000 0.995 258 G HN 0.252 nan 8.290 nan 0.000 0.611 259 P HA 0.311 nan 4.420 nan 0.000 0.269 259 P C -0.723 176.463 177.300 -0.190 0.000 1.215 259 P CA -0.060 62.894 63.100 -0.244 0.000 0.780 259 P CB 0.487 31.893 31.700 -0.490 0.000 0.898 260 K N 2.103 122.396 120.400 -0.178 0.000 2.367 260 K HA 0.709 5.032 4.320 0.004 0.000 0.263 260 K C 0.357 176.933 176.600 -0.040 0.000 1.000 260 K CA -0.270 55.915 56.287 -0.171 0.000 0.891 260 K CB 1.448 33.828 32.500 -0.199 0.000 1.117 260 K HN 0.776 nan 8.250 nan 0.000 0.443 261 G N 1.532 110.376 108.800 0.073 0.000 2.510 261 G HA2 0.521 4.483 3.960 0.004 0.000 0.277 261 G HA3 0.521 4.483 3.960 0.004 0.000 0.277 261 G C -1.444 173.594 174.900 0.230 0.000 1.223 261 G CA -0.745 44.443 45.100 0.147 0.000 0.887 261 G HN 0.449 nan 8.290 nan 0.000 0.485 262 M N -1.588 118.115 119.600 0.172 0.000 2.484 262 M HA 0.875 5.358 4.480 0.004 0.000 0.289 262 M C -1.444 174.814 176.300 -0.070 0.000 1.206 262 M CA -1.043 54.292 55.300 0.058 0.000 0.892 262 M CB 2.532 35.151 32.600 0.031 0.000 1.712 262 M HN 0.609 nan 8.290 nan 0.000 0.462 263 M N 2.720 122.143 119.600 -0.296 0.000 2.243 263 M HA 0.440 4.922 4.480 0.004 0.000 0.324 263 M C -1.511 174.485 176.300 -0.508 0.000 1.031 263 M CA 0.032 55.000 55.300 -0.554 0.000 0.949 263 M CB 2.183 34.060 32.600 -1.205 0.000 1.615 263 M HN 0.756 nan 8.290 nan 0.000 0.430 264 Q N 3.862 123.467 119.800 -0.325 0.000 2.274 264 Q HA 0.206 4.548 4.340 0.004 0.000 0.256 264 Q C -1.091 174.856 176.000 -0.089 0.000 0.927 264 Q CA 0.037 55.759 55.803 -0.135 0.000 0.939 264 Q CB 0.856 29.497 28.738 -0.161 0.000 1.201 264 Q HN 0.816 nan 8.270 nan 0.000 0.426 265 W N 4.128 125.649 121.300 0.368 0.000 1.303 265 W HA 0.168 4.830 4.660 0.003 0.000 0.478 265 W C -0.187 176.577 176.519 0.409 0.000 0.604 265 W CA -0.492 57.071 57.345 0.364 0.000 2.319 265 W CB -0.157 29.504 29.460 0.335 0.000 1.443 265 W HN 0.347 nan 8.180 nan 0.000 0.249 266 L N 1.418 122.860 121.223 0.365 0.000 2.461 266 L HA 0.091 4.434 4.340 0.004 0.000 0.272 266 L C 0.578 177.752 176.870 0.506 0.000 1.197 266 L CA -0.451 54.529 54.840 0.235 0.000 0.836 266 L CB -0.083 42.015 42.059 0.065 0.000 1.105 266 L HN 0.251 nan 8.230 nan 0.000 0.477 267 F N -0.232 119.834 119.950 0.195 0.000 3.071 267 F HA -0.227 4.303 4.527 0.005 0.000 0.295 267 F C 0.556 176.465 175.800 0.182 0.000 0.919 267 F CA 0.927 59.045 58.000 0.196 0.000 1.050 267 F CB -2.021 37.135 39.000 0.260 0.000 1.040 267 F HN 0.761 nan 8.300 nan 0.000 0.692 268 T N -4.777 109.935 114.554 0.263 0.000 2.787 268 T HA 0.448 4.800 4.350 0.004 0.000 0.297 268 T C 0.629 175.409 174.700 0.133 0.000 1.221 268 T CA -0.342 61.865 62.100 0.179 0.000 1.006 268 T CB 1.923 70.902 68.868 0.185 0.000 1.328 268 T HN -0.033 nan 8.240 nan 0.000 0.509 269 D N -0.019 120.418 120.400 0.063 0.000 2.371 269 D HA -0.025 4.617 4.640 0.004 0.000 0.221 269 D C 1.254 177.563 176.300 0.015 0.000 0.986 269 D CA 0.355 54.374 54.000 0.033 0.000 0.899 269 D CB -0.025 40.774 40.800 -0.001 0.000 0.902 269 D HN 0.607 nan 8.370 nan 0.000 0.530 270 K N -0.607 119.817 120.400 0.041 0.000 2.365 270 K HA -0.038 4.285 4.320 0.004 0.000 0.199 270 K C -0.084 176.363 176.600 -0.255 0.000 1.045 270 K CA 0.533 56.780 56.287 -0.067 0.000 0.962 270 K CB 0.091 32.616 32.500 0.042 0.000 0.759 270 K HN 0.180 nan 8.250 nan 0.000 0.469 271 W N 0.631 121.964 121.300 0.055 0.000 2.543 271 W HA 0.388 5.051 4.660 0.004 0.000 0.318 271 W C -1.075 175.419 176.519 -0.041 0.000 1.002 271 W CA -0.787 56.569 57.345 0.017 0.000 1.302 271 W CB 1.288 30.758 29.460 0.016 0.000 1.299 271 W HN -0.167 nan 8.180 nan 0.000 0.424 272 A N 6.156 129.065 122.820 0.147 0.000 2.276 272 A HA 0.658 4.980 4.320 0.004 0.000 0.300 272 A C -2.180 175.448 177.584 0.074 0.000 1.235 272 A CA -1.481 50.600 52.037 0.073 0.000 0.867 272 A CB 0.132 19.154 19.000 0.037 0.000 1.137 272 A HN 0.303 nan 8.150 nan 0.000 0.527 273 P HA 0.250 nan 4.420 nan 0.000 0.275 273 P C -0.717 176.602 177.300 0.032 0.000 1.228 273 P CA -0.102 63.002 63.100 0.005 0.000 0.786 273 P CB 1.354 33.022 31.700 -0.054 0.000 0.927 274 V N 4.797 124.737 119.914 0.043 0.000 2.304 274 V HA 0.087 4.209 4.120 0.004 0.000 0.278 274 V C 1.048 177.170 176.094 0.046 0.000 1.018 274 V CA -0.129 62.198 62.300 0.045 0.000 0.814 274 V CB 0.825 32.678 31.823 0.051 0.000 1.021 274 V HN 0.390 nan 8.190 nan 0.000 0.440 275 L N 3.840 125.090 121.223 0.045 0.000 2.607 275 L HA 0.451 4.793 4.340 0.004 0.000 0.228 275 L C 0.683 177.582 176.870 0.048 0.000 1.123 275 L CA 0.771 55.641 54.840 0.051 0.000 0.890 275 L CB -0.167 41.923 42.059 0.053 0.000 1.103 275 L HN 0.725 nan 8.230 nan 0.000 0.468 276 E N -0.248 119.978 120.200 0.043 0.000 2.388 276 E HA 0.269 4.621 4.350 0.004 0.000 0.280 276 E C -1.321 175.300 176.600 0.034 0.000 1.019 276 E CA -0.541 55.882 56.400 0.039 0.000 0.806 276 E CB 1.382 31.104 29.700 0.037 0.000 1.246 276 E HN 0.042 nan 8.360 nan 0.000 0.443 277 N N 2.298 121.017 118.700 0.031 0.000 2.685 277 N HA 0.096 4.839 4.740 0.004 0.000 0.252 277 N C 0.137 175.661 175.510 0.023 0.000 1.261 277 N CA 0.060 53.125 53.050 0.026 0.000 0.768 277 N CB 0.795 39.297 38.487 0.025 0.000 1.304 277 N HN 0.434 nan 8.380 nan 0.000 0.536 278 Q N 0.607 120.421 119.800 0.022 0.000 2.135 278 Q HA -0.258 4.085 4.340 0.004 0.000 0.204 278 Q C 1.365 177.375 176.000 0.016 0.000 0.981 278 Q CA 1.541 57.356 55.803 0.020 0.000 0.856 278 Q CB 0.052 28.801 28.738 0.018 0.000 0.902 278 Q HN 0.675 nan 8.270 nan 0.000 0.425 279 E N 0.639 120.849 120.200 0.015 0.000 2.160 279 E HA -0.180 4.172 4.350 0.004 0.000 0.195 279 E C 1.215 177.822 176.600 0.011 0.000 0.991 279 E CA 0.841 57.249 56.400 0.012 0.000 0.810 279 E CB 0.114 29.821 29.700 0.012 0.000 0.742 279 E HN 0.347 nan 8.360 nan 0.000 0.466 280 L N -0.966 120.265 121.223 0.013 0.000 2.693 280 L HA 0.316 4.658 4.340 0.004 0.000 0.235 280 L C 1.066 177.944 176.870 0.014 0.000 1.127 280 L CA 0.167 55.014 54.840 0.012 0.000 0.914 280 L CB 0.680 42.746 42.059 0.012 0.000 1.193 280 L HN 0.302 nan 8.230 nan 0.000 0.502 281 G N 1.448 110.258 108.800 0.017 0.000 2.221 281 G HA2 -0.269 3.693 3.960 0.004 0.000 0.265 281 G HA3 -0.269 3.693 3.960 0.004 0.000 0.265 281 G C -0.124 174.791 174.900 0.025 0.000 1.041 281 G CA 0.061 45.172 45.100 0.019 0.000 0.807 281 G HN 0.246 nan 8.290 nan 0.000 0.502 282 L N -0.698 120.542 121.223 0.028 0.000 2.325 282 L HA 0.823 5.166 4.340 0.004 0.000 0.278 282 L C 0.294 177.188 176.870 0.040 0.000 1.023 282 L CA -0.897 53.964 54.840 0.036 0.000 0.811 282 L CB 2.247 44.327 42.059 0.035 0.000 1.249 282 L HN 0.172 nan 8.230 nan 0.000 0.431 283 K N 2.172 122.601 120.400 0.049 0.000 2.606 283 K HA 0.307 4.630 4.320 0.004 0.000 0.259 283 K C -1.624 175.014 176.600 0.063 0.000 1.001 283 K CA -0.573 55.745 56.287 0.051 0.000 0.881 283 K CB 1.941 34.468 32.500 0.045 0.000 1.288 283 K HN 0.296 nan 8.250 nan 0.000 0.452 284 V N 4.729 124.681 119.914 0.064 0.000 2.403 284 V HA 0.083 4.205 4.120 0.004 0.000 0.265 284 V C 0.052 176.187 176.094 0.068 0.000 1.034 284 V CA 0.112 62.455 62.300 0.071 0.000 1.036 284 V CB 0.622 32.490 31.823 0.075 0.000 1.032 284 V HN 0.626 nan 8.190 nan 0.000 0.478 285 E N 4.753 124.994 120.200 0.069 0.000 2.042 285 E HA 0.524 4.876 4.350 0.004 0.000 0.260 285 E C 0.333 176.971 176.600 0.063 0.000 0.975 285 E CA -0.034 56.405 56.400 0.065 0.000 0.799 285 E CB 1.765 31.506 29.700 0.068 0.000 1.131 285 E HN 0.776 nan 8.360 nan 0.000 0.423 286 G N 1.316 110.157 108.800 0.068 0.000 2.706 286 G HA2 0.467 4.430 3.960 0.004 0.000 0.297 286 G HA3 0.467 4.430 3.960 0.004 0.000 0.297 286 G C 0.124 175.072 174.900 0.081 0.000 1.403 286 G CA -0.552 44.594 45.100 0.078 0.000 0.954 286 G HN 0.367 nan 8.290 nan 0.000 0.500 287 L N -0.203 121.069 121.223 0.082 0.000 2.781 287 L HA 0.322 4.664 4.340 0.004 0.000 0.245 287 L C 1.021 177.943 176.870 0.085 0.000 1.118 287 L CA -0.143 54.743 54.840 0.076 0.000 0.918 287 L CB 0.464 42.560 42.059 0.062 0.000 1.246 287 L HN 0.362 nan 8.230 nan 0.000 0.526 288 K N 2.193 122.660 120.400 0.112 0.000 2.310 288 K HA 0.317 4.639 4.320 0.004 0.000 0.290 288 K C 0.431 177.089 176.600 0.097 0.000 1.077 288 K CA -0.114 56.253 56.287 0.134 0.000 0.922 288 K CB 0.827 33.458 32.500 0.217 0.000 1.057 288 K HN 0.062 nan 8.250 nan 0.000 0.479 289 G N 3.335 112.144 108.800 0.015 0.000 2.432 289 G HA2 0.163 4.125 3.960 0.004 0.000 0.239 289 G HA3 0.163 4.125 3.960 0.004 0.000 0.239 289 G C -0.720 173.981 174.900 -0.332 0.000 1.291 289 G CA -0.367 44.645 45.100 -0.147 0.000 0.863 289 G HN 0.587 nan 8.290 nan 0.000 0.560 290 R N 0.980 121.192 120.500 -0.480 0.000 2.472 290 R HA 0.245 4.587 4.340 0.004 0.000 0.294 290 R C -0.739 175.247 176.300 -0.523 0.000 1.243 290 R CA -0.600 55.164 56.100 -0.561 0.000 1.023 290 R CB 0.017 29.891 30.300 -0.709 0.000 1.157 290 R HN 0.654 nan 8.270 nan 0.000 0.530 291 H N 4.495 123.315 119.070 -0.416 0.000 2.489 291 H HA 0.357 4.915 4.556 0.004 0.000 0.322 291 H C -0.557 174.237 175.328 -0.890 0.000 1.091 291 H CA -0.210 55.240 56.048 -0.996 0.000 1.291 291 H CB 1.121 30.540 29.762 -0.572 0.000 1.436 291 H HN 0.640 nan 8.280 nan 0.000 0.480 292 Y N -0.190 119.493 120.300 -1.029 0.000 2.713 292 Y HA 0.599 5.152 4.550 0.004 0.000 0.335 292 Y C -1.280 174.264 175.900 -0.593 0.000 1.222 292 Y CA -1.374 56.207 58.100 -0.866 0.000 1.061 292 Y CB 1.717 39.993 38.460 -0.307 0.000 1.314 292 Y HN 0.535 nan 8.280 nan 0.000 0.453 293 R N 1.045 121.345 120.500 -0.335 0.000 2.535 293 R HA 0.623 4.965 4.340 0.004 0.000 0.274 293 R C -1.692 174.585 176.300 -0.039 0.000 1.090 293 R CA -0.411 55.640 56.100 -0.081 0.000 0.930 293 R CB 2.027 32.390 30.300 0.104 0.000 1.223 293 R HN 1.064 nan 8.270 nan 0.000 0.441 294 T N 0.211 114.753 114.554 -0.020 0.000 2.895 294 T HA 0.715 5.068 4.350 0.004 0.000 0.283 294 T C -0.315 174.324 174.700 -0.102 0.000 1.014 294 T CA -0.635 61.432 62.100 -0.055 0.000 1.037 294 T CB 1.646 70.507 68.868 -0.012 0.000 1.006 294 T HN 0.592 nan 8.240 nan 0.000 0.468 295 S N 0.515 116.143 115.700 -0.119 0.000 2.579 295 S HA 0.783 5.255 4.470 0.004 0.000 0.272 295 S C -1.261 173.190 174.600 -0.249 0.000 1.141 295 S CA -0.870 57.232 58.200 -0.162 0.000 0.843 295 S CB 1.754 64.919 63.200 -0.058 0.000 1.122 295 S HN 1.305 nan 8.310 nan 0.000 0.468 296 V N 1.468 121.165 119.914 -0.362 0.000 2.888 296 V HA 0.877 5.000 4.120 0.004 0.000 0.309 296 V C -1.064 174.837 176.094 -0.321 0.000 1.114 296 V CA -0.151 61.854 62.300 -0.493 0.000 0.940 296 V CB 1.701 32.889 31.823 -1.058 0.000 1.021 296 V HN 1.687 nan 8.190 nan 0.000 0.426 297 V N 4.150 123.897 119.914 -0.278 0.000 3.040 297 V HA 0.680 4.802 4.120 0.004 0.000 0.312 297 V C -0.380 175.771 176.094 0.095 0.000 1.115 297 V CA -1.091 61.135 62.300 -0.123 0.000 0.998 297 V CB 1.872 33.464 31.823 -0.385 0.000 1.042 297 V HN 0.893 nan 8.190 nan 0.000 0.433 298 L N 3.510 124.879 121.223 0.243 0.000 2.483 298 L HA 0.289 4.632 4.340 0.004 0.000 0.276 298 L C -1.164 175.768 176.870 0.103 0.000 1.213 298 L CA -0.991 54.007 54.840 0.264 0.000 0.843 298 L CB 1.113 43.268 42.059 0.159 0.000 1.107 298 L HN 0.615 nan 8.230 nan 0.000 0.487 299 P HA 0.057 nan 4.420 nan 0.000 0.253 299 P C 0.369 177.914 177.300 0.410 0.000 1.281 299 P CA 0.558 63.646 63.100 -0.020 0.000 0.792 299 P CB 0.464 31.918 31.700 -0.410 0.000 1.193 300 G N -0.864 108.156 108.800 0.366 0.000 2.587 300 G HA2 0.004 3.966 3.960 0.004 0.000 0.216 300 G HA3 0.004 3.966 3.960 0.004 0.000 0.216 300 G C -0.827 174.128 174.900 0.092 0.000 1.124 300 G CA -0.727 44.543 45.100 0.283 0.000 0.858 300 G HN 0.086 nan 8.290 nan 0.000 0.523 301 V N 1.103 120.917 119.914 -0.166 0.000 2.384 301 V HA 0.741 4.864 4.120 0.004 0.000 0.287 301 V C 0.384 176.273 176.094 -0.342 0.000 1.020 301 V CA -1.021 61.016 62.300 -0.438 0.000 0.850 301 V CB 1.645 33.082 31.823 -0.643 0.000 0.987 301 V HN 0.624 nan 8.190 nan 0.000 0.436 302 L N 5.539 126.618 121.223 -0.239 0.000 2.325 302 L HA 0.734 5.076 4.340 0.004 0.000 0.279 302 L C -0.353 176.455 176.870 -0.103 0.000 1.054 302 L CA -0.042 54.730 54.840 -0.115 0.000 0.804 302 L CB 1.322 43.424 42.059 0.072 0.000 1.200 302 L HN 0.825 nan 8.230 nan 0.000 0.436 303 M N 5.449 124.998 119.600 -0.085 0.000 2.259 303 M HA 0.568 5.050 4.480 0.004 0.000 0.304 303 M C -1.797 174.398 176.300 -0.176 0.000 1.019 303 M CA -0.645 54.597 55.300 -0.096 0.000 0.922 303 M CB 1.708 34.346 32.600 0.064 0.000 1.600 303 M HN 0.368 nan 8.290 nan 0.000 0.433 304 V N 4.470 124.215 119.914 -0.282 0.000 2.266 304 V HA 0.322 4.445 4.120 0.004 0.000 0.271 304 V C -0.325 175.604 176.094 -0.276 0.000 1.032 304 V CA -0.690 61.450 62.300 -0.265 0.000 0.806 304 V CB 0.772 32.366 31.823 -0.380 0.000 1.052 304 V HN 0.883 nan 8.190 nan 0.000 0.449 305 E N 2.881 122.900 120.200 -0.301 0.000 2.413 305 E HA 0.100 4.452 4.350 0.004 0.000 0.263 305 E C 0.669 176.921 176.600 -0.579 0.000 1.015 305 E CA 0.061 56.199 56.400 -0.436 0.000 0.916 305 E CB 0.110 29.514 29.700 -0.493 0.000 0.947 305 E HN 0.681 nan 8.360 nan 0.000 0.440 306 N N 1.528 119.905 118.700 -0.538 0.000 2.740 306 N HA -0.175 4.567 4.740 0.004 0.000 0.248 306 N C -1.941 173.395 175.510 -0.291 0.000 1.062 306 N CA 0.606 53.362 53.050 -0.490 0.000 0.704 306 N CB -0.430 37.549 38.487 -0.847 0.000 0.968 306 N HN 0.536 nan 8.380 nan 0.000 0.547 307 W N 0.463 121.516 121.300 -0.411 0.000 2.957 307 W HA 0.435 5.098 4.660 0.004 0.000 0.336 307 W C -2.397 173.912 176.519 -0.349 0.000 1.087 307 W CA -1.720 55.386 57.345 -0.398 0.000 1.235 307 W CB 1.719 30.915 29.460 -0.439 0.000 1.399 307 W HN -0.040 nan 8.180 nan 0.000 0.480 308 P HA 0.077 nan 4.420 nan 0.000 0.255 308 P C -0.351 176.556 177.300 -0.654 0.000 1.248 308 P CA 1.035 63.387 63.100 -1.248 0.000 0.807 308 P CB 1.308 32.441 31.700 -0.945 0.000 1.150 309 E N -0.593 119.387 120.200 -0.366 0.000 2.456 309 E HA 0.274 4.626 4.350 0.004 0.000 0.276 309 E C -0.667 175.841 176.600 -0.153 0.000 0.981 309 E CA -0.956 55.340 56.400 -0.174 0.000 0.814 309 E CB 1.366 31.080 29.700 0.024 0.000 1.382 309 E HN -0.035 nan 8.360 nan 0.000 0.459 310 E N 0.476 120.605 120.200 -0.120 0.000 2.413 310 E HA -0.001 4.351 4.350 0.004 0.000 0.263 310 E C -0.536 175.964 176.600 -0.166 0.000 1.015 310 E CA 0.756 57.021 56.400 -0.224 0.000 0.916 310 E CB 0.121 29.640 29.700 -0.302 0.000 0.947 310 E HN 0.593 nan 8.360 nan 0.000 0.440 311 H N -1.895 117.159 119.070 -0.026 0.000 3.642 311 H HA -0.174 4.384 4.556 0.004 0.000 0.185 311 H C -0.586 174.689 175.328 -0.089 0.000 0.992 311 H CA 0.580 56.605 56.048 -0.039 0.000 1.216 311 H CB -1.129 28.617 29.762 -0.025 0.000 1.055 311 H HN 0.156 nan 8.280 nan 0.000 0.351 312 V N 0.787 120.682 119.914 -0.032 0.000 2.581 312 V HA 0.634 4.756 4.120 0.004 0.000 0.303 312 V C -0.053 175.963 176.094 -0.130 0.000 1.041 312 V CA -0.398 61.854 62.300 -0.080 0.000 0.907 312 V CB 2.086 33.851 31.823 -0.097 0.000 0.994 312 V HN 0.077 nan 8.190 nan 0.000 0.442 313 V N 3.826 123.662 119.914 -0.131 0.000 2.876 313 V HA 0.598 4.721 4.120 0.004 0.000 0.312 313 V C -0.835 175.092 176.094 -0.279 0.000 1.085 313 V CA -0.387 61.762 62.300 -0.252 0.000 0.945 313 V CB 2.108 33.713 31.823 -0.363 0.000 1.017 313 V HN 1.033 nan 8.190 nan 0.000 0.428 314 Q N 3.766 123.375 119.800 -0.318 0.000 2.316 314 Q HA 0.550 4.893 4.340 0.004 0.000 0.264 314 Q C -2.078 173.690 176.000 -0.387 0.000 0.987 314 Q CA -0.513 55.165 55.803 -0.209 0.000 0.852 314 Q CB 1.775 30.491 28.738 -0.037 0.000 1.287 314 Q HN 0.787 nan 8.270 nan 0.000 0.448 315 Y N 1.511 121.817 120.300 0.009 0.000 2.446 315 Y HA 0.448 5.001 4.550 0.004 0.000 0.345 315 Y C -0.293 175.535 175.900 -0.119 0.000 0.984 315 Y CA -0.807 57.203 58.100 -0.151 0.000 1.058 315 Y CB 2.158 40.502 38.460 -0.193 0.000 1.220 315 Y HN 0.533 nan 8.280 nan 0.000 0.455 316 E N 2.597 122.715 120.200 -0.138 0.000 2.317 316 E HA 0.327 4.680 4.350 0.004 0.000 0.270 316 E C -1.491 174.867 176.600 -0.404 0.000 0.885 316 E CA -0.872 55.452 56.400 -0.126 0.000 0.760 316 E CB 2.581 32.271 29.700 -0.017 0.000 1.227 316 E HN 0.499 nan 8.360 nan 0.000 0.434 317 W N 1.128 122.184 121.300 -0.407 0.000 2.882 317 W HA 0.382 5.044 4.660 0.004 0.000 0.345 317 W C -0.965 175.229 176.519 -0.542 0.000 1.125 317 W CA -0.652 56.488 57.345 -0.341 0.000 1.167 317 W CB 1.675 30.991 29.460 -0.240 0.000 1.431 317 W HN 0.599 nan 8.180 nan 0.000 0.543 318 Y N 0.701 121.315 120.300 0.524 0.000 2.592 318 Y HA 0.258 4.811 4.550 0.005 0.000 0.354 318 Y C 0.108 176.223 175.900 0.357 0.000 1.063 318 Y CA -0.733 57.647 58.100 0.466 0.000 1.205 318 Y CB 0.204 38.860 38.460 0.326 0.000 1.106 318 Y HN -0.147 nan 8.280 nan 0.000 0.649 319 V N 4.875 124.994 119.914 0.341 0.000 2.470 319 V HA 0.157 4.280 4.120 0.004 0.000 0.276 319 V C -1.929 174.128 176.094 -0.060 0.000 1.040 319 V CA -1.734 60.583 62.300 0.030 0.000 1.008 319 V CB 0.460 32.236 31.823 -0.079 0.000 0.990 319 V HN 0.340 nan 8.190 nan 0.000 0.477 320 P HA 0.248 nan 4.420 nan 0.000 0.271 320 P C 0.446 177.658 177.300 -0.147 0.000 1.216 320 P CA 0.139 63.122 63.100 -0.196 0.000 0.771 320 P CB 1.494 32.908 31.700 -0.477 0.000 0.864 321 I N 1.180 121.731 120.570 -0.033 0.000 2.962 321 I HA 0.040 4.212 4.170 0.004 0.000 0.246 321 I C 1.499 177.631 176.117 0.025 0.000 1.091 321 I CA 0.962 62.272 61.300 0.016 0.000 1.469 321 I CB -0.129 37.904 38.000 0.053 0.000 1.324 321 I HN 0.408 nan 8.210 nan 0.000 0.461 322 T N -2.576 111.927 114.554 -0.085 0.000 2.676 322 T HA 0.170 4.522 4.350 0.004 0.000 0.269 322 T C 0.276 174.578 174.700 -0.665 0.000 0.952 322 T CA -0.295 61.592 62.100 -0.356 0.000 1.040 322 T CB 1.064 69.757 68.868 -0.291 0.000 1.352 322 T HN 0.235 nan 8.240 nan 0.000 0.554 323 D N -0.185 119.424 120.400 -1.318 0.000 2.349 323 D HA 0.017 4.659 4.640 0.004 0.000 0.224 323 D C 0.575 176.730 176.300 -0.241 0.000 1.029 323 D CA 0.486 53.953 54.000 -0.888 0.000 0.879 323 D CB -0.243 39.802 40.800 -1.258 0.000 0.906 323 D HN 0.727 nan 8.370 nan 0.000 0.528 324 D N -0.427 119.847 120.400 -0.211 0.000 2.582 324 D HA 0.039 4.682 4.640 0.004 0.000 0.246 324 D C -0.209 176.070 176.300 -0.035 0.000 1.334 324 D CA -0.265 53.678 54.000 -0.094 0.000 0.805 324 D CB -0.155 40.471 40.800 -0.290 0.000 1.087 324 D HN 0.099 nan 8.370 nan 0.000 0.499 325 T N -2.129 112.409 114.554 -0.026 0.000 2.900 325 T HA 0.626 4.978 4.350 0.004 0.000 0.303 325 T C -0.744 173.978 174.700 0.036 0.000 1.142 325 T CA -0.820 61.252 62.100 -0.047 0.000 1.007 325 T CB 2.492 71.300 68.868 -0.101 0.000 1.156 325 T HN 0.333 nan 8.240 nan 0.000 0.490 326 H N 0.054 119.081 119.070 -0.072 0.000 3.008 326 H HA 0.695 5.253 4.556 0.004 0.000 0.354 326 H C -1.648 173.632 175.328 -0.080 0.000 1.252 326 H CA -0.763 55.278 56.048 -0.012 0.000 1.117 326 H CB 1.911 31.764 29.762 0.152 0.000 1.857 326 H HN 0.649 nan 8.280 nan 0.000 0.547 327 E N 1.463 121.628 120.200 -0.058 0.000 2.081 327 E HA 0.179 4.532 4.350 0.004 0.000 0.276 327 E C -1.629 175.063 176.600 0.153 0.000 0.950 327 E CA -0.722 55.545 56.400 -0.221 0.000 0.776 327 E CB 0.267 29.581 29.700 -0.642 0.000 1.094 327 E HN 0.432 nan 8.360 nan 0.000 0.402 328 Y N 5.069 125.360 120.300 -0.014 0.000 2.404 328 Y HA 0.392 4.945 4.550 0.004 0.000 0.344 328 Y C -1.326 174.599 175.900 0.041 0.000 0.995 328 Y CA -0.949 57.231 58.100 0.132 0.000 1.201 328 Y CB 0.264 38.807 38.460 0.137 0.000 1.151 328 Y HN 0.480 nan 8.280 nan 0.000 0.517 329 W N 5.416 126.466 121.300 -0.416 0.000 2.469 329 W HA 0.529 5.192 4.660 0.004 0.000 0.320 329 W C -0.543 175.678 176.519 -0.497 0.000 1.086 329 W CA -0.800 56.343 57.345 -0.337 0.000 1.211 329 W CB 1.311 30.707 29.460 -0.107 0.000 1.298 329 W HN 0.491 nan 8.180 nan 0.000 0.525 330 E N 4.457 124.595 120.200 -0.104 0.000 2.343 330 E HA 0.426 4.778 4.350 0.004 0.000 0.260 330 E C -1.184 175.551 176.600 0.225 0.000 0.908 330 E CA -0.418 55.955 56.400 -0.045 0.000 0.814 330 E CB 0.835 30.402 29.700 -0.222 0.000 1.302 330 E HN 0.558 nan 8.360 nan 0.000 0.408 331 I N 1.022 121.793 120.570 0.336 0.000 2.934 331 I HA 0.597 4.770 4.170 0.004 0.000 0.306 331 I C -1.533 174.769 176.117 0.309 0.000 1.110 331 I CA -1.179 60.347 61.300 0.378 0.000 1.019 331 I CB 1.883 40.201 38.000 0.531 0.000 1.227 331 I HN 0.328 nan 8.210 nan 0.000 0.434 332 L N 4.805 126.202 121.223 0.290 0.000 2.346 332 L HA 0.732 5.075 4.340 0.004 0.000 0.276 332 L C -0.800 176.311 176.870 0.400 0.000 1.006 332 L CA -1.028 53.980 54.840 0.279 0.000 0.817 332 L CB 2.075 44.303 42.059 0.283 0.000 1.272 332 L HN 0.433 nan 8.230 nan 0.000 0.421 333 V N 2.935 123.031 119.914 0.303 0.000 2.769 333 V HA 0.665 4.787 4.120 0.004 0.000 0.312 333 V C -0.458 175.650 176.094 0.023 0.000 1.061 333 V CA -0.731 61.730 62.300 0.269 0.000 0.931 333 V CB 2.290 34.300 31.823 0.311 0.000 1.010 333 V HN 0.788 nan 8.190 nan 0.000 0.433 334 R N 2.045 122.422 120.500 -0.205 0.000 2.561 334 R HA 0.618 4.961 4.340 0.004 0.000 0.266 334 R C -2.042 174.092 176.300 -0.275 0.000 1.091 334 R CA -0.514 55.322 56.100 -0.440 0.000 0.927 334 R CB 2.253 31.855 30.300 -1.164 0.000 1.240 334 R HN 0.516 nan 8.270 nan 0.000 0.449 335 V N 3.849 123.677 119.914 -0.144 0.000 2.455 335 V HA 0.228 4.350 4.120 0.004 0.000 0.273 335 V C -0.341 175.699 176.094 -0.090 0.000 1.045 335 V CA -0.156 62.101 62.300 -0.071 0.000 0.976 335 V CB 0.942 32.751 31.823 -0.024 0.000 0.993 335 V HN 0.726 nan 8.190 nan 0.000 0.475 336 C N 7.714 126.991 119.300 -0.039 0.000 2.437 336 C HA 0.355 4.817 4.460 0.004 0.000 0.307 336 C C -1.077 173.925 174.990 0.019 0.000 1.093 336 C CA -0.905 58.111 59.018 -0.003 0.000 1.463 336 C CB 0.912 28.688 27.740 0.059 0.000 1.926 336 C HN 0.701 nan 8.230 nan 0.000 0.420 337 P HA -0.049 nan 4.420 nan 0.000 0.217 337 P C 0.806 178.120 177.300 0.023 0.000 1.151 337 P CA 1.476 64.584 63.100 0.013 0.000 0.828 337 P CB 0.109 31.811 31.700 0.003 0.000 0.788 338 T N -4.566 110.003 114.554 0.026 0.000 2.940 338 T HA 0.321 4.673 4.350 0.004 0.000 0.288 338 T C 0.796 175.524 174.700 0.047 0.000 1.033 338 T CA -0.685 61.434 62.100 0.031 0.000 1.033 338 T CB 1.446 70.329 68.868 0.024 0.000 1.079 338 T HN -0.254 nan 8.240 nan 0.000 0.496 339 D N -0.039 120.388 120.400 0.045 0.000 2.149 339 D HA -0.138 4.505 4.640 0.004 0.000 0.198 339 D C 1.785 178.121 176.300 0.061 0.000 0.990 339 D CA 1.047 55.080 54.000 0.054 0.000 0.839 339 D CB 0.019 40.845 40.800 0.043 0.000 0.948 339 D HN 0.634 nan 8.370 nan 0.000 0.460 340 E N 0.478 120.707 120.200 0.048 0.000 2.077 340 E HA -0.137 4.215 4.350 0.004 0.000 0.193 340 E C 1.605 178.244 176.600 0.066 0.000 0.989 340 E CA 0.805 57.233 56.400 0.046 0.000 0.800 340 E CB -0.145 29.572 29.700 0.029 0.000 0.746 340 E HN 0.387 nan 8.360 nan 0.000 0.452 341 D N 0.052 120.492 120.400 0.067 0.000 2.117 341 D HA -0.127 4.515 4.640 0.004 0.000 0.197 341 D C 2.079 178.472 176.300 0.155 0.000 0.987 341 D CA 0.766 54.816 54.000 0.084 0.000 0.829 341 D CB -0.177 40.652 40.800 0.048 0.000 0.961 341 D HN 0.170 nan 8.370 nan 0.000 0.460 342 R N 0.865 121.459 120.500 0.158 0.000 2.081 342 R HA -0.069 4.274 4.340 0.004 0.000 0.235 342 R C 2.231 178.680 176.300 0.248 0.000 1.131 342 R CA 0.870 57.108 56.100 0.231 0.000 0.960 342 R CB -0.159 30.242 30.300 0.169 0.000 0.856 342 R HN 0.239 nan 8.270 nan 0.000 0.436 343 K N 0.583 121.085 120.400 0.170 0.000 2.097 343 K HA -0.080 4.242 4.320 0.004 0.000 0.206 343 K C 2.088 178.801 176.600 0.189 0.000 1.049 343 K CA 0.904 57.283 56.287 0.154 0.000 0.933 343 K CB 0.018 32.577 32.500 0.098 0.000 0.717 343 K HN 0.007 nan 8.250 nan 0.000 0.442 344 K N 0.545 121.054 120.400 0.181 0.000 2.057 344 K HA -0.126 4.196 4.320 0.004 0.000 0.207 344 K C 2.011 178.800 176.600 0.315 0.000 1.049 344 K CA 1.079 57.482 56.287 0.194 0.000 0.931 344 K CB -0.441 32.146 32.500 0.145 0.000 0.714 344 K HN 0.102 nan 8.250 nan 0.000 0.440 345 F N 2.625 122.677 119.950 0.169 0.000 2.146 345 F HA -0.189 4.340 4.527 0.004 0.000 0.298 345 F C 2.575 178.493 175.800 0.196 0.000 1.096 345 F CA 1.504 59.639 58.000 0.226 0.000 1.275 345 F CB -0.596 38.562 39.000 0.263 0.000 1.008 345 F HN 0.049 nan 8.300 nan 0.000 0.480 346 Q N -0.584 119.285 119.800 0.115 0.000 2.084 346 Q HA -0.278 4.064 4.340 0.004 0.000 0.202 346 Q C 2.199 178.135 176.000 -0.107 0.000 0.978 346 Q CA 2.221 57.925 55.803 -0.166 0.000 0.844 346 Q CB -1.081 27.664 28.738 0.011 0.000 0.898 346 Q HN 0.581 nan 8.270 nan 0.000 0.426 347 Y N 0.196 120.465 120.300 -0.051 0.000 2.145 347 Y HA -0.172 4.380 4.550 0.004 0.000 0.286 347 Y C 2.371 178.224 175.900 -0.078 0.000 1.145 347 Y CA 2.104 60.194 58.100 -0.015 0.000 1.148 347 Y CB -0.081 38.418 38.460 0.065 0.000 0.981 347 Y HN 0.081 nan 8.280 nan 0.000 0.507 348 R N -1.212 119.319 120.500 0.052 0.000 2.148 348 R HA -0.202 4.140 4.340 0.004 0.000 0.227 348 R C 2.116 178.067 176.300 -0.582 0.000 1.103 348 R CA 1.437 57.392 56.100 -0.242 0.000 0.983 348 R CB -0.582 29.579 30.300 -0.232 0.000 0.874 348 R HN 0.541 nan 8.270 nan 0.000 0.451 349 Y N 1.354 121.342 120.300 -0.520 0.000 2.153 349 Y HA -0.172 4.381 4.550 0.004 0.000 0.289 349 Y C 1.580 177.239 175.900 -0.402 0.000 1.127 349 Y CA 1.827 59.686 58.100 -0.400 0.000 1.131 349 Y CB -0.228 37.881 38.460 -0.584 0.000 0.995 349 Y HN 0.066 nan 8.280 nan 0.000 0.505 350 D N -0.743 119.312 120.400 -0.575 0.000 2.104 350 D HA -0.190 4.452 4.640 0.004 0.000 0.194 350 D C 1.541 177.330 176.300 -0.852 0.000 0.994 350 D CA 1.916 55.455 54.000 -0.769 0.000 0.830 350 D CB -0.412 39.863 40.800 -0.874 0.000 0.959 350 D HN 0.548 nan 8.370 nan 0.000 0.452 351 H N -1.682 117.089 119.070 -0.499 0.000 2.549 351 H HA 0.254 4.812 4.556 0.004 0.000 0.279 351 H C 1.425 176.560 175.328 -0.320 0.000 1.018 351 H CA 0.112 55.906 56.048 -0.423 0.000 1.175 351 H CB 1.043 30.467 29.762 -0.564 0.000 1.485 351 H HN 0.116 nan 8.280 nan 0.000 0.543 352 M N -1.197 118.231 119.600 -0.287 0.000 1.836 352 M HA -0.033 4.450 4.480 0.004 0.000 0.176 352 M C 1.064 177.300 176.300 -0.107 0.000 1.652 352 M CA 0.370 55.545 55.300 -0.209 0.000 0.869 352 M CB -0.284 32.145 32.600 -0.286 0.000 1.562 352 M HN -0.068 nan 8.290 nan 0.000 0.606 353 Y N 1.681 121.903 120.300 -0.130 0.000 2.097 353 Y HA -0.178 4.375 4.550 0.004 0.000 0.282 353 Y C 2.487 178.275 175.900 -0.187 0.000 1.152 353 Y CA 1.909 59.955 58.100 -0.090 0.000 1.136 353 Y CB -1.365 37.126 38.460 0.050 0.000 0.975 353 Y HN 0.314 nan 8.280 nan 0.000 0.498 354 K N 0.186 120.369 120.400 -0.362 0.000 1.991 354 K HA -0.156 4.167 4.320 0.004 0.000 0.212 354 K C -0.652 175.901 176.600 -0.078 0.000 1.049 354 K CA 1.836 57.874 56.287 -0.416 0.000 0.932 354 K CB -1.127 30.867 32.500 -0.842 0.000 0.717 354 K HN 0.210 nan 8.250 nan 0.000 0.441 355 P HA -0.129 nan 4.420 nan 0.000 0.217 355 P C 1.329 178.683 177.300 0.089 0.000 1.151 355 P CA 1.390 64.507 63.100 0.028 0.000 0.828 355 P CB 0.093 31.764 31.700 -0.047 0.000 0.788 356 L N -1.852 119.412 121.223 0.068 0.000 2.408 356 L HA 0.087 4.429 4.340 0.004 0.000 0.215 356 L C 2.503 179.488 176.870 0.193 0.000 1.081 356 L CA 0.583 55.485 54.840 0.104 0.000 0.840 356 L CB -0.316 41.761 42.059 0.030 0.000 1.002 356 L HN 0.030 nan 8.230 nan 0.000 0.468 357 C N -0.826 118.593 119.300 0.199 0.000 2.598 357 C HA 0.101 4.563 4.460 0.004 0.000 0.291 357 C C 2.482 177.660 174.990 0.312 0.000 1.437 357 C CA -0.319 58.865 59.018 0.277 0.000 1.864 357 C CB -0.384 27.485 27.740 0.214 0.000 2.068 357 C HN 0.300 nan 8.230 nan 0.000 0.618 358 L N 0.273 121.610 121.223 0.191 0.000 2.083 358 L HA -0.061 4.281 4.340 0.004 0.000 0.209 358 L C 0.810 177.693 176.870 0.022 0.000 1.083 358 L CA 1.374 56.275 54.840 0.102 0.000 0.752 358 L CB -0.739 41.315 42.059 -0.008 0.000 0.899 358 L HN 0.541 nan 8.230 nan 0.000 0.433 359 H N -1.278 117.900 119.070 0.180 0.000 2.499 359 H HA 0.435 4.993 4.556 0.004 0.000 0.340 359 H C 0.721 176.162 175.328 0.189 0.000 1.148 359 H CA 0.367 56.512 56.048 0.161 0.000 1.215 359 H CB 1.846 31.660 29.762 0.087 0.000 1.529 359 H HN 0.146 nan 8.280 nan 0.000 0.510 360 G N 2.373 111.370 108.800 0.329 0.000 5.259 360 G HA2 -0.370 3.592 3.960 0.004 0.000 0.288 360 G HA3 -0.370 3.592 3.960 0.004 0.000 0.288 360 G C 1.056 176.150 174.900 0.322 0.000 1.534 360 G CA 0.614 45.876 45.100 0.270 0.000 1.031 360 G HN 0.532 nan 8.290 nan 0.000 0.724 361 F N 2.666 122.768 119.950 0.253 0.000 2.051 361 F HA 0.051 4.581 4.527 0.004 0.000 0.296 361 F C 2.523 178.548 175.800 0.375 0.000 1.122 361 F CA 2.752 60.942 58.000 0.317 0.000 1.201 361 F CB -0.430 38.742 39.000 0.287 0.000 0.978 361 F HN 0.350 nan 8.300 nan 0.000 0.472 362 N N -0.145 118.840 118.700 0.475 0.000 2.459 362 N HA -0.133 4.609 4.740 0.004 0.000 0.181 362 N C 1.100 176.760 175.510 0.249 0.000 1.046 362 N CA 0.804 54.070 53.050 0.361 0.000 0.904 362 N CB -0.145 38.587 38.487 0.409 0.000 0.964 362 N HN 0.236 nan 8.380 nan 0.000 0.444 363 D N -0.103 120.457 120.400 0.267 0.000 2.178 363 D HA -0.063 4.580 4.640 0.004 0.000 0.201 363 D C 1.675 178.135 176.300 0.267 0.000 0.980 363 D CA 0.846 55.008 54.000 0.270 0.000 0.842 363 D CB -0.154 40.856 40.800 0.349 0.000 0.948 363 D HN 0.101 nan 8.370 nan 0.000 0.472 364 S N 0.579 116.386 115.700 0.177 0.000 2.382 364 S HA -0.134 4.339 4.470 0.004 0.000 0.228 364 S C 1.397 176.010 174.600 0.023 0.000 1.027 364 S CA 0.900 59.144 58.200 0.075 0.000 0.991 364 S CB -0.078 63.020 63.200 -0.170 0.000 0.823 364 S HN 0.300 nan 8.310 nan 0.000 0.469 365 D N 1.274 121.674 120.400 0.001 0.000 2.178 365 D HA -0.008 4.634 4.640 0.004 0.000 0.202 365 D C 1.926 178.156 176.300 -0.117 0.000 0.974 365 D CA 0.400 54.371 54.000 -0.047 0.000 0.841 365 D CB -0.266 40.535 40.800 0.001 0.000 0.953 365 D HN 0.283 nan 8.370 nan 0.000 0.478 366 L N 0.150 121.281 121.223 -0.153 0.000 1.990 366 L HA -0.268 4.074 4.340 0.004 0.000 0.213 366 L C 2.375 179.025 176.870 -0.366 0.000 1.072 366 L CA 1.593 56.232 54.840 -0.335 0.000 0.755 366 L CB -0.309 41.463 42.059 -0.479 0.000 0.889 366 L HN 0.087 nan 8.230 nan 0.000 0.432 367 Y N -1.000 119.291 120.300 -0.015 0.000 2.314 367 Y HA -0.096 4.456 4.550 0.004 0.000 0.293 367 Y C 2.491 178.371 175.900 -0.034 0.000 1.129 367 Y CA 0.730 58.823 58.100 -0.011 0.000 1.201 367 Y CB -0.685 37.767 38.460 -0.013 0.000 0.999 367 Y HN 0.224 nan 8.280 nan 0.000 0.541 368 A N 0.856 123.709 122.820 0.055 0.000 1.877 368 A HA -0.211 4.112 4.320 0.004 0.000 0.216 368 A C 2.225 179.782 177.584 -0.045 0.000 1.186 368 A CA 1.744 53.775 52.037 -0.009 0.000 0.620 368 A CB -0.558 18.412 19.000 -0.050 0.000 0.822 368 A HN 0.411 nan 8.150 nan 0.000 0.443 369 R N -0.527 119.920 120.500 -0.088 0.000 2.081 369 R HA -0.118 4.225 4.340 0.004 0.000 0.235 369 R C 2.223 178.496 176.300 -0.045 0.000 1.131 369 R CA 1.518 57.551 56.100 -0.112 0.000 0.960 369 R CB -0.342 29.868 30.300 -0.151 0.000 0.856 369 R HN 0.673 nan 8.270 nan 0.000 0.436 370 E N 0.530 120.722 120.200 -0.013 0.000 2.077 370 E HA -0.164 4.188 4.350 0.004 0.000 0.193 370 E C 1.955 178.586 176.600 0.051 0.000 0.989 370 E CA 1.120 57.544 56.400 0.040 0.000 0.800 370 E CB -0.071 29.661 29.700 0.054 0.000 0.746 370 E HN 0.379 nan 8.360 nan 0.000 0.452 371 A N 0.602 123.449 122.820 0.046 0.000 2.178 371 A HA -0.147 4.175 4.320 0.004 0.000 0.218 371 A C 1.958 179.567 177.584 0.041 0.000 1.157 371 A CA 1.114 53.176 52.037 0.041 0.000 0.689 371 A CB -0.365 18.652 19.000 0.029 0.000 0.787 371 A HN 0.301 nan 8.150 nan 0.000 0.465 372 M N -1.541 118.088 119.600 0.049 0.000 2.492 372 M HA 0.011 4.494 4.480 0.004 0.000 0.255 372 M C 1.545 177.971 176.300 0.210 0.000 1.139 372 M CA 0.391 55.758 55.300 0.111 0.000 1.096 372 M CB 0.107 32.739 32.600 0.052 0.000 1.360 372 M HN 0.299 nan 8.290 nan 0.000 0.480 373 Q N 0.880 120.760 119.800 0.134 0.000 2.096 373 Q HA -0.176 4.166 4.340 0.004 0.000 0.204 373 Q C 1.304 177.434 176.000 0.216 0.000 0.982 373 Q CA 1.909 57.809 55.803 0.162 0.000 0.850 373 Q CB -0.870 27.933 28.738 0.108 0.000 0.901 373 Q HN 0.712 nan 8.270 nan 0.000 0.422 374 N N -0.144 118.659 118.700 0.173 0.000 2.223 374 N HA -0.145 4.597 4.740 0.004 0.000 0.185 374 N C 1.500 177.126 175.510 0.192 0.000 1.016 374 N CA 0.499 53.648 53.050 0.165 0.000 0.863 374 N CB -0.163 38.392 38.487 0.113 0.000 0.983 374 N HN 0.080 nan 8.380 nan 0.000 0.429 375 F N 0.376 120.314 119.950 -0.021 0.000 2.234 375 F HA -0.098 4.430 4.527 0.003 0.000 0.299 375 F C 1.145 176.729 175.800 -0.360 0.000 1.087 375 F CA 1.195 59.068 58.000 -0.211 0.000 1.340 375 F CB -0.174 38.628 39.000 -0.330 0.000 1.031 375 F HN 0.059 nan 8.300 nan 0.000 0.500 376 Y N -2.885 117.312 120.300 -0.173 0.000 2.479 376 Y HA -0.024 4.528 4.550 0.004 0.000 0.283 376 Y C 2.184 178.058 175.900 -0.044 0.000 1.109 376 Y CA 0.773 58.649 58.100 -0.373 0.000 1.239 376 Y CB -1.067 37.035 38.460 -0.596 0.000 1.108 376 Y HN 0.055 nan 8.280 nan 0.000 0.548 377 Y N 2.187 122.568 120.300 0.134 0.000 2.102 377 Y HA -0.334 4.219 4.550 0.004 0.000 0.280 377 Y C 1.985 177.955 175.900 0.117 0.000 1.178 377 Y CA 2.041 60.222 58.100 0.135 0.000 1.146 377 Y CB -0.180 38.331 38.460 0.085 0.000 0.968 377 Y HN 0.308 nan 8.280 nan 0.000 0.504 378 D N -1.302 119.095 120.400 -0.005 0.000 2.336 378 D HA 0.102 4.744 4.640 0.004 0.000 0.229 378 D C 1.672 177.934 176.300 -0.063 0.000 1.061 378 D CA 0.910 54.870 54.000 -0.067 0.000 0.875 378 D CB -0.236 40.587 40.800 0.038 0.000 0.904 378 D HN 0.527 nan 8.370 nan 0.000 0.525 379 G N -0.693 108.101 108.800 -0.009 0.000 2.234 379 G HA2 -0.376 3.586 3.960 0.004 0.000 0.235 379 G HA3 -0.376 3.586 3.960 0.004 0.000 0.235 379 G C 1.306 176.189 174.900 -0.029 0.000 0.997 379 G CA 0.516 45.678 45.100 0.103 0.000 0.623 379 G HN 0.355 nan 8.290 nan 0.000 0.514 380 T N 0.982 115.413 114.554 -0.205 0.000 2.607 380 T HA -0.050 4.302 4.350 0.004 0.000 0.267 380 T C 2.559 176.804 174.700 -0.758 0.000 1.049 380 T CA 2.624 64.499 62.100 -0.376 0.000 1.162 380 T CB -0.888 67.764 68.868 -0.360 0.000 0.863 380 T HN 1.132 nan 8.240 nan 0.000 0.424 381 G N -0.039 107.903 108.800 -1.430 0.000 2.442 381 G HA2 -0.215 3.748 3.960 0.004 0.000 0.219 381 G HA3 -0.215 3.748 3.960 0.004 0.000 0.219 381 G C 1.230 175.513 174.900 -1.028 0.000 1.141 381 G CA 0.601 44.349 45.100 -2.254 0.000 0.763 381 G HN 0.624 nan 8.290 nan 0.000 0.554 382 W N 0.691 121.856 121.300 -0.225 0.000 2.421 382 W HA 0.098 4.760 4.660 0.004 0.000 0.270 382 W C 1.824 178.375 176.519 0.054 0.000 1.233 382 W CA 0.658 58.062 57.345 0.098 0.000 1.226 382 W CB 0.231 29.762 29.460 0.119 0.000 1.121 382 W HN 0.155 nan 8.180 nan 0.000 0.579 383 D N -1.505 118.944 120.400 0.081 0.000 2.525 383 D HA -0.062 4.581 4.640 0.004 0.000 0.248 383 D C 1.249 177.553 176.300 0.008 0.000 1.000 383 D CA 0.945 54.983 54.000 0.063 0.000 0.923 383 D CB -0.493 40.325 40.800 0.030 0.000 1.101 383 D HN -0.041 nan 8.370 nan 0.000 0.493 384 D N 1.255 121.593 120.400 -0.103 0.000 2.348 384 D HA -0.015 4.627 4.640 0.004 0.000 0.211 384 D C 0.436 176.802 176.300 0.110 0.000 0.998 384 D CA 0.150 54.140 54.000 -0.016 0.000 0.873 384 D CB -0.077 40.713 40.800 -0.018 0.000 0.925 384 D HN 0.471 nan 8.370 nan 0.000 0.524 385 E N 0.855 121.097 120.200 0.069 0.000 2.437 385 E HA -0.027 4.325 4.350 0.004 0.000 0.263 385 E C -0.321 176.376 176.600 0.161 0.000 1.030 385 E CA 0.235 56.777 56.400 0.237 0.000 0.934 385 E CB 0.370 30.200 29.700 0.216 0.000 0.943 385 E HN 0.073 nan 8.360 nan 0.000 0.444 386 Q N 2.979 122.859 119.800 0.132 0.000 2.571 386 Q HA 0.293 4.635 4.340 0.004 0.000 0.243 386 Q C -0.549 175.503 176.000 0.087 0.000 1.055 386 Q CA -0.328 55.531 55.803 0.093 0.000 0.815 386 Q CB 0.955 29.730 28.738 0.062 0.000 1.151 386 Q HN 0.487 nan 8.270 nan 0.000 0.519 387 L N 1.681 122.969 121.223 0.107 0.000 2.464 387 L HA 0.419 4.761 4.340 0.004 0.000 0.264 387 L C 0.641 177.562 176.870 0.086 0.000 1.199 387 L CA -0.457 54.444 54.840 0.102 0.000 0.818 387 L CB 0.262 42.398 42.059 0.128 0.000 1.102 387 L HN 0.261 nan 8.230 nan 0.000 0.473 388 V N -1.327 118.635 119.914 0.081 0.000 3.165 388 V HA 0.622 4.744 4.120 0.004 0.000 0.307 388 V C 0.924 177.067 176.094 0.083 0.000 1.281 388 V CA -0.110 62.233 62.300 0.072 0.000 1.056 388 V CB 0.917 32.776 31.823 0.060 0.000 1.178 388 V HN 0.793 nan 8.190 nan 0.000 0.475 389 A N 0.410 123.273 122.820 0.072 0.000 1.903 389 A HA -0.178 4.144 4.320 0.004 0.000 0.219 389 A C 2.124 179.774 177.584 0.110 0.000 1.191 389 A CA 3.359 55.439 52.037 0.071 0.000 0.638 389 A CB -1.639 17.388 19.000 0.045 0.000 0.823 389 A HN 1.573 nan 8.150 nan 0.000 0.451 390 T N -2.544 112.093 114.554 0.138 0.000 3.051 390 T HA -0.076 4.277 4.350 0.004 0.000 0.269 390 T C 0.838 175.668 174.700 0.217 0.000 1.127 390 T CA 1.234 63.467 62.100 0.221 0.000 1.107 390 T CB -0.329 68.658 68.868 0.198 0.000 0.898 390 T HN 0.404 nan 8.240 nan 0.000 0.517 391 D N 0.669 121.163 120.400 0.156 0.000 2.352 391 D HA 0.120 4.762 4.640 0.004 0.000 0.232 391 D C 1.567 177.973 176.300 0.175 0.000 1.055 391 D CA -0.046 54.039 54.000 0.142 0.000 0.891 391 D CB -0.099 40.768 40.800 0.111 0.000 0.897 391 D HN 0.373 nan 8.370 nan 0.000 0.529 392 I N 0.528 121.222 120.570 0.206 0.000 2.454 392 I HA -0.240 3.932 4.170 0.004 0.000 0.254 392 I C 1.861 178.140 176.117 0.270 0.000 1.156 392 I CA 1.208 62.636 61.300 0.212 0.000 1.433 392 I CB -0.044 38.069 38.000 0.188 0.000 1.082 392 I HN -0.202 nan 8.210 nan 0.000 0.432 393 S N 1.897 117.796 115.700 0.331 0.000 2.338 393 S HA -0.025 4.447 4.470 0.004 0.000 0.218 393 S C -0.382 174.489 174.600 0.453 0.000 1.032 393 S CA 1.688 60.125 58.200 0.395 0.000 0.999 393 S CB -1.520 61.913 63.200 0.387 0.000 0.905 393 S HN 0.454 nan 8.310 nan 0.000 0.439 394 P HA -0.014 nan 4.420 nan 0.000 0.217 394 P C 1.357 178.770 177.300 0.188 0.000 1.150 394 P CA 1.002 64.289 63.100 0.311 0.000 0.832 394 P CB -0.202 31.533 31.700 0.058 0.000 0.787 395 I N -0.094 120.551 120.570 0.125 0.000 2.226 395 I HA -0.193 3.979 4.170 0.004 0.000 0.245 395 I C 2.315 178.488 176.117 0.092 0.000 1.100 395 I CA 1.737 63.076 61.300 0.065 0.000 1.374 395 I CB -1.187 36.913 38.000 0.166 0.000 1.057 395 I HN -0.012 nan 8.210 nan 0.000 0.413 396 T N 0.458 115.113 114.554 0.168 0.000 2.788 396 T HA -0.220 4.132 4.350 0.004 0.000 0.268 396 T C 1.525 176.311 174.700 0.143 0.000 1.044 396 T CA 1.305 63.501 62.100 0.161 0.000 1.139 396 T CB -0.364 68.617 68.868 0.188 0.000 0.867 396 T HN 0.583 nan 8.240 nan 0.000 0.454 397 W N 2.632 123.927 121.300 -0.009 0.000 2.355 397 W HA -0.144 4.518 4.660 0.003 0.000 0.309 397 W C 1.986 178.426 176.519 -0.130 0.000 1.206 397 W CA 0.816 58.119 57.345 -0.071 0.000 1.284 397 W CB -0.335 29.096 29.460 -0.048 0.000 1.145 397 W HN 0.166 nan 8.180 nan 0.000 0.502 398 R N 0.563 120.675 120.500 -0.647 0.000 2.105 398 R HA -0.165 4.177 4.340 0.004 0.000 0.239 398 R C 2.368 178.394 176.300 -0.456 0.000 1.135 398 R CA 1.990 57.451 56.100 -1.066 0.000 0.967 398 R CB -0.403 29.186 30.300 -1.184 0.000 0.861 398 R HN 0.213 nan 8.270 nan 0.000 0.442 399 K N 0.621 120.929 120.400 -0.152 0.000 2.025 399 K HA -0.126 4.196 4.320 0.004 0.000 0.207 399 K C 2.183 178.768 176.600 -0.025 0.000 1.049 399 K CA 1.380 57.673 56.287 0.011 0.000 0.933 399 K CB -0.281 32.275 32.500 0.092 0.000 0.714 399 K HN 0.124 nan 8.250 nan 0.000 0.438 400 L N -0.617 120.592 121.223 -0.024 0.000 2.093 400 L HA 0.039 4.382 4.340 0.004 0.000 0.208 400 L C 2.253 179.115 176.870 -0.014 0.000 1.085 400 L CA 1.761 56.656 54.840 0.092 0.000 0.755 400 L CB -0.845 41.300 42.059 0.144 0.000 0.904 400 L HN -0.034 nan 8.230 nan 0.000 0.435 401 A N -0.096 122.519 122.820 -0.342 0.000 1.898 401 A HA -0.123 4.200 4.320 0.004 0.000 0.216 401 A C 2.413 179.818 177.584 -0.299 0.000 1.181 401 A CA 1.852 53.605 52.037 -0.473 0.000 0.620 401 A CB -1.018 17.515 19.000 -0.778 0.000 0.819 401 A HN 0.559 nan 8.150 nan 0.000 0.442 402 S N -0.496 115.133 115.700 -0.119 0.000 2.382 402 S HA -0.145 4.327 4.470 0.004 0.000 0.228 402 S C 2.080 176.612 174.600 -0.114 0.000 1.027 402 S CA 1.450 59.640 58.200 -0.018 0.000 0.991 402 S CB -0.261 62.973 63.200 0.057 0.000 0.823 402 S HN 0.608 nan 8.310 nan 0.000 0.469 403 R N -0.793 119.611 120.500 -0.159 0.000 2.093 403 R HA 0.010 4.353 4.340 0.004 0.000 0.224 403 R C 1.269 177.209 176.300 -0.600 0.000 1.101 403 R CA 1.113 56.992 56.100 -0.369 0.000 0.979 403 R CB -0.098 29.965 30.300 -0.395 0.000 0.877 403 R HN 0.457 nan 8.270 nan 0.000 0.441 404 W N 1.306 122.547 121.300 -0.099 0.000 3.127 404 W HA 0.122 4.785 4.660 0.004 0.000 0.344 404 W C 0.008 176.479 176.519 -0.081 0.000 1.151 404 W CA -0.903 56.401 57.345 -0.068 0.000 1.765 404 W CB -0.110 29.331 29.460 -0.033 0.000 1.085 404 W HN 0.060 nan 8.180 nan 0.000 0.596 405 N N 0.827 119.463 118.700 -0.106 0.000 2.454 405 N HA 0.013 4.755 4.740 0.004 0.000 0.254 405 N C 0.667 176.238 175.510 0.101 0.000 1.228 405 N CA 0.022 52.974 53.050 -0.163 0.000 0.900 405 N CB 0.583 38.496 38.487 -0.957 0.000 1.089 405 N HN 0.060 nan 8.380 nan 0.000 0.449 406 R N 0.948 121.608 120.500 0.266 0.000 2.335 406 R HA 0.240 4.582 4.340 0.004 0.000 0.223 406 R C 0.090 176.470 176.300 0.133 0.000 0.940 406 R CA 0.096 56.248 56.100 0.088 0.000 1.086 406 R CB -0.340 29.859 30.300 -0.169 0.000 1.073 406 R HN 0.814 nan 8.270 nan 0.000 0.504 407 G N 0.694 109.615 108.800 0.202 0.000 2.352 407 G HA2 0.102 4.064 3.960 0.004 0.000 0.303 407 G HA3 0.102 4.064 3.960 0.004 0.000 0.303 407 G C -1.317 173.769 174.900 0.310 0.000 1.593 407 G CA -1.010 44.211 45.100 0.202 0.000 0.963 407 G HN 0.037 nan 8.290 nan 0.000 0.685 408 I N 1.882 122.597 120.570 0.242 0.000 2.330 408 I HA 0.527 4.699 4.170 0.004 0.000 0.289 408 I C 1.070 177.266 176.117 0.132 0.000 1.001 408 I CA -0.704 60.740 61.300 0.241 0.000 1.193 408 I CB 1.662 39.779 38.000 0.196 0.000 1.345 408 I HN 0.831 nan 8.210 nan 0.000 0.461 409 A N 7.536 130.425 122.820 0.114 0.000 2.511 409 A HA 0.215 4.538 4.320 0.004 0.000 0.242 409 A C 0.142 177.725 177.584 -0.001 0.000 1.069 409 A CA 0.043 52.113 52.037 0.055 0.000 0.763 409 A CB 0.115 19.160 19.000 0.075 0.000 1.001 409 A HN 0.692 nan 8.150 nan 0.000 0.498 410 K N 2.387 122.724 120.400 -0.104 0.000 2.118 410 K HA 0.382 4.704 4.320 0.004 0.000 0.264 410 K C -2.544 173.717 176.600 -0.565 0.000 1.000 410 K CA -1.552 54.601 56.287 -0.223 0.000 0.929 410 K CB 0.374 32.777 32.500 -0.161 0.000 1.021 410 K HN 0.428 nan 8.250 nan 0.000 0.463 411 P HA -0.061 nan 4.420 nan 0.000 0.267 411 P C -0.209 176.426 177.300 -1.108 0.000 1.200 411 P CA 0.021 62.154 63.100 -1.611 0.000 0.772 411 P CB 0.406 31.657 31.700 -0.749 0.000 0.855 412 G N 2.989 110.945 108.800 -1.406 0.000 2.491 412 G HA2 0.293 4.255 3.960 0.004 0.000 0.238 412 G HA3 0.293 4.255 3.960 0.004 0.000 0.238 412 G C -0.398 174.323 174.900 -0.298 0.000 1.277 412 G CA -0.326 44.434 45.100 -0.566 0.000 0.851 412 G HN 0.318 nan 8.290 nan 0.000 0.573 413 R N 0.735 121.133 120.500 -0.170 0.000 2.514 413 R HA 0.484 4.826 4.340 0.004 0.000 0.296 413 R C 0.552 176.821 176.300 -0.052 0.000 1.012 413 R CA -0.379 55.665 56.100 -0.095 0.000 0.897 413 R CB 1.286 31.530 30.300 -0.094 0.000 1.184 413 R HN 1.389 nan 8.270 nan 0.000 0.440 414 G N 0.873 109.660 108.800 -0.022 0.000 2.160 414 G HA2 -0.285 3.677 3.960 0.004 0.000 0.251 414 G HA3 -0.285 3.677 3.960 0.004 0.000 0.251 414 G C 0.035 174.934 174.900 -0.001 0.000 1.008 414 G CA 0.645 45.739 45.100 -0.009 0.000 0.724 414 G HN 0.648 nan 8.290 nan 0.000 0.514 415 V N -3.885 116.033 119.914 0.006 0.000 3.141 415 V HA 0.967 5.090 4.120 0.004 0.000 0.312 415 V C 0.612 176.734 176.094 0.047 0.000 1.157 415 V CA -0.795 61.517 62.300 0.020 0.000 1.041 415 V CB 1.454 33.282 31.823 0.008 0.000 1.071 415 V HN 1.830 nan 8.190 nan 0.000 0.441 416 A N 0.870 123.721 122.820 0.052 0.000 2.540 416 A HA 0.538 4.860 4.320 0.004 0.000 0.239 416 A C 1.546 179.192 177.584 0.103 0.000 1.061 416 A CA 0.858 52.933 52.037 0.063 0.000 0.758 416 A CB -0.680 18.349 19.000 0.047 0.000 0.991 416 A HN 2.887 nan 8.150 nan 0.000 0.502 417 G N 0.675 109.544 108.800 0.115 0.000 2.217 417 G HA2 -0.034 3.928 3.960 0.004 0.000 0.246 417 G HA3 -0.034 3.928 3.960 0.004 0.000 0.246 417 G C 1.218 176.291 174.900 0.288 0.000 0.990 417 G CA 1.068 46.278 45.100 0.183 0.000 0.627 417 G HN 1.951 nan 8.290 nan 0.000 0.522 418 A N -0.685 122.252 122.820 0.195 0.000 1.930 418 A HA 0.509 4.832 4.320 0.004 0.000 0.217 418 A C 1.188 178.872 177.584 0.165 0.000 1.175 418 A CA 2.010 54.143 52.037 0.159 0.000 0.627 418 A CB 0.096 19.128 19.000 0.054 0.000 0.815 418 A HN 1.173 nan 8.150 nan 0.000 0.443 419 V N 0.020 120.011 119.914 0.128 0.000 2.531 419 V HA 0.218 4.341 4.120 0.004 0.000 0.301 419 V C 0.382 176.530 176.094 0.089 0.000 1.034 419 V CA -0.679 61.687 62.300 0.109 0.000 0.865 419 V CB 1.726 33.600 31.823 0.085 0.000 0.995 419 V HN 0.423 nan 8.190 nan 0.000 0.424 420 K N 1.715 122.164 120.400 0.081 0.000 2.305 420 K HA 0.029 4.352 4.320 0.004 0.000 0.199 420 K C 0.325 176.905 176.600 -0.034 0.000 1.047 420 K CA 0.849 57.150 56.287 0.023 0.000 0.976 420 K CB 0.221 32.733 32.500 0.020 0.000 0.765 420 K HN 0.861 nan 8.250 nan 0.000 0.474 421 D N 1.043 121.466 120.400 0.039 0.000 2.892 421 D HA -0.023 4.620 4.640 0.004 0.000 0.291 421 D C 0.055 176.492 176.300 0.229 0.000 1.341 421 D CA -0.375 53.687 54.000 0.102 0.000 0.844 421 D CB -0.249 40.710 40.800 0.264 0.000 1.093 421 D HN -0.058 nan 8.370 nan 0.000 0.480 422 T N -2.779 111.843 114.554 0.115 0.000 2.868 422 T HA 0.201 4.553 4.350 0.004 0.000 0.292 422 T C 1.588 176.433 174.700 0.242 0.000 1.028 422 T CA 0.014 62.204 62.100 0.151 0.000 1.059 422 T CB 1.551 70.471 68.868 0.086 0.000 0.991 422 T HN 0.072 nan 8.240 nan 0.000 0.531 423 S N 1.666 117.495 115.700 0.216 0.000 2.419 423 S HA -0.079 4.394 4.470 0.004 0.000 0.233 423 S C 1.988 176.692 174.600 0.172 0.000 1.016 423 S CA 0.527 58.864 58.200 0.228 0.000 0.974 423 S CB -0.857 62.418 63.200 0.125 0.000 0.786 423 S HN 0.653 nan 8.310 nan 0.000 0.492 424 L N 0.524 121.812 121.223 0.109 0.000 2.056 424 L HA 0.022 4.364 4.340 0.004 0.000 0.207 424 L C 2.551 179.447 176.870 0.043 0.000 1.078 424 L CA 1.265 56.146 54.840 0.068 0.000 0.749 424 L CB -0.437 41.652 42.059 0.050 0.000 0.901 424 L HN 0.325 nan 8.230 nan 0.000 0.433 425 I N -1.275 119.299 120.570 0.007 0.000 2.252 425 I HA -0.297 3.875 4.170 0.004 0.000 0.245 425 I C 2.211 178.239 176.117 -0.147 0.000 1.102 425 I CA 1.413 62.652 61.300 -0.101 0.000 1.385 425 I CB -0.190 37.694 38.000 -0.193 0.000 1.064 425 I HN 0.093 nan 8.210 nan 0.000 0.414 426 F N 1.034 120.991 119.950 0.013 0.000 2.234 426 F HA -0.201 4.329 4.527 0.004 0.000 0.299 426 F C 2.577 178.380 175.800 0.004 0.000 1.087 426 F CA 1.357 59.361 58.000 0.007 0.000 1.340 426 F CB -0.293 38.711 39.000 0.007 0.000 1.031 426 F HN -0.055 nan 8.300 nan 0.000 0.500 427 K N 0.610 121.108 120.400 0.164 0.000 2.026 427 K HA -0.238 4.084 4.320 0.004 0.000 0.208 427 K C 1.935 178.567 176.600 0.053 0.000 1.048 427 K CA 1.837 58.181 56.287 0.094 0.000 0.929 427 K CB -0.244 32.298 32.500 0.070 0.000 0.713 427 K HN 0.328 nan 8.250 nan 0.000 0.439 428 Q N -0.262 119.556 119.800 0.029 0.000 2.084 428 Q HA -0.113 4.229 4.340 0.004 0.000 0.202 428 Q C 2.075 178.075 176.000 0.000 0.000 0.978 428 Q CA 2.087 57.894 55.803 0.007 0.000 0.844 428 Q CB -0.131 28.603 28.738 -0.007 0.000 0.898 428 Q HN 0.384 nan 8.270 nan 0.000 0.426 429 T N 1.053 115.600 114.554 -0.011 0.000 2.746 429 T HA -0.144 4.208 4.350 0.004 0.000 0.267 429 T C 1.982 176.692 174.700 0.018 0.000 1.039 429 T CA 1.216 63.305 62.100 -0.019 0.000 1.142 429 T CB -0.322 68.512 68.868 -0.057 0.000 0.866 429 T HN 0.401 nan 8.240 nan 0.000 0.444 430 A N 1.968 124.821 122.820 0.054 0.000 1.933 430 A HA -0.142 4.180 4.320 0.004 0.000 0.218 430 A C 1.942 179.542 177.584 0.026 0.000 1.175 430 A CA 1.618 53.687 52.037 0.052 0.000 0.628 430 A CB -0.600 18.441 19.000 0.068 0.000 0.814 430 A HN 0.323 nan 8.150 nan 0.000 0.444 431 D N -1.302 119.111 120.400 0.020 0.000 2.378 431 D HA 0.224 4.866 4.640 0.004 0.000 0.227 431 D C 1.401 177.702 176.300 0.002 0.000 1.012 431 D CA 1.247 55.253 54.000 0.010 0.000 0.905 431 D CB -0.092 40.712 40.800 0.008 0.000 0.895 431 D HN 0.644 nan 8.370 nan 0.000 0.532 432 G N 0.473 109.272 108.800 -0.002 0.000 2.157 432 G HA2 -0.287 3.675 3.960 0.004 0.000 0.239 432 G HA3 -0.287 3.675 3.960 0.004 0.000 0.239 432 G C 0.167 175.059 174.900 -0.014 0.000 0.982 432 G CA -0.283 44.811 45.100 -0.010 0.000 0.650 432 G HN 0.329 nan 8.290 nan 0.000 0.527 433 K N 1.208 121.601 120.400 -0.010 0.000 2.248 433 K HA 0.490 4.813 4.320 0.004 0.000 0.281 433 K C 0.891 177.485 176.600 -0.010 0.000 1.054 433 K CA -0.543 55.741 56.287 -0.004 0.000 0.903 433 K CB 1.034 33.535 32.500 0.001 0.000 1.077 433 K HN 0.293 nan 8.250 nan 0.000 0.474 434 R N 2.432 122.934 120.500 0.003 0.000 2.637 434 R HA 0.178 4.521 4.340 0.004 0.000 0.269 434 R C -2.079 174.279 176.300 0.096 0.000 1.089 434 R CA -1.630 54.473 56.100 0.006 0.000 1.177 434 R CB -0.220 30.085 30.300 0.009 0.000 1.091 434 R HN 0.382 nan 8.270 nan 0.000 0.540 435 P HA 0.037 nan 4.420 nan 0.000 0.267 435 P C -0.430 176.989 177.300 0.199 0.000 1.200 435 P CA 0.219 63.422 63.100 0.171 0.000 0.772 435 P CB 0.783 32.623 31.700 0.232 0.000 0.855 436 G N -0.077 108.787 108.800 0.106 0.000 3.166 436 G HA2 0.368 4.331 3.960 0.004 0.000 0.267 436 G HA3 0.368 4.331 3.960 0.004 0.000 0.267 436 G C -1.202 173.774 174.900 0.127 0.000 1.256 436 G CA -0.074 45.085 45.100 0.098 0.000 0.859 436 G HN 0.465 nan 8.290 nan 0.000 0.590 437 Y N -0.335 119.949 120.300 -0.026 0.000 3.087 437 Y HA 0.453 5.006 4.550 0.004 0.000 0.227 437 Y C 0.653 176.545 175.900 -0.014 0.000 1.015 437 Y CA 0.195 58.277 58.100 -0.030 0.000 1.399 437 Y CB 0.294 38.733 38.460 -0.035 0.000 1.483 437 Y HN 0.244 nan 8.280 nan 0.000 0.420 438 K N 2.304 122.643 120.400 -0.102 0.000 2.349 438 K HA 0.377 4.699 4.320 0.004 0.000 0.288 438 K C -0.681 175.855 176.600 -0.106 0.000 1.058 438 K CA -0.367 55.806 56.287 -0.190 0.000 0.953 438 K CB 1.605 34.080 32.500 -0.042 0.000 0.997 438 K HN -0.018 nan 8.250 nan 0.000 0.477 439 V N 3.545 123.382 119.914 -0.128 0.000 2.529 439 V HA -0.052 4.070 4.120 0.004 0.000 0.292 439 V C 0.728 176.789 176.094 -0.055 0.000 1.028 439 V CA 0.111 62.366 62.300 -0.074 0.000 1.074 439 V CB 0.473 32.256 31.823 -0.067 0.000 0.958 439 V HN 0.742 nan 8.190 nan 0.000 0.481 440 E N 4.455 124.629 120.200 -0.043 0.000 2.338 440 E HA 0.202 4.555 4.350 0.004 0.000 0.272 440 E C -0.158 176.402 176.600 -0.067 0.000 1.029 440 E CA -0.308 56.066 56.400 -0.045 0.000 0.872 440 E CB 0.712 30.391 29.700 -0.035 0.000 1.015 440 E HN 0.713 nan 8.360 nan 0.000 0.417 441 Q N 2.741 122.495 119.800 -0.077 0.000 2.293 441 Q HA 0.603 4.946 4.340 0.004 0.000 0.216 441 Q C -0.022 175.894 176.000 -0.141 0.000 1.003 441 Q CA -0.809 54.924 55.803 -0.116 0.000 0.995 441 Q CB 1.340 30.015 28.738 -0.105 0.000 1.172 441 Q HN 0.590 nan 8.270 nan 0.000 0.518 442 I N 0.000 120.450 120.570 -0.200 0.000 2.984 442 I HA 0.000 4.172 4.170 0.004 0.000 0.288 442 I CA 0.000 61.174 61.300 -0.210 0.000 1.566 442 I CB 0.000 37.920 38.000 -0.133 0.000 1.214 442 I HN 0.000 nan 8.210 nan 0.000 0.494