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 1w1u_1_A DATA FIRST_RESID 5 DATA SEQUENCE NNYRDVEIRA PRGNKLTAKS WLTEAPLRML MNNLDPQVAE NPKELVVYGG DATA SEQUENCE IGRAARNWEC YDKIVETLTR LEDDETLLVQ SGKPVGVFKT HSNAPRVLIA DATA SEQUENCE NSNLVPHWAN WEHFNELDAK GLAMYGQMTA GSWIYIGSQG IVQGTYETFV DATA SEQUENCE EAGRQHYGGS LKGKWVLTAG LGGMGGAQPL AATLAGACSL NIESQQSRID DATA SEQUENCE FRLETRYVDE QATDLDDALV RIAKYTAEGK AISIALHGNA AEILPELVKR DATA SEQUENCE GVRPDMVTDQ TSAHDPLNGY LPAGWTWEQY RDRAQTEPAA VVKAAKQSMA DATA SEQUENCE VHVQAMLDFQ KQGVPTFDYG NNIRQMAKEE GVANAFDFPG FVPAYIRPLF DATA SEQUENCE CRGVGPFRWA ALSGEAEDIY KTDAKVKELI PDDAHLHRWL DMARERISFQ DATA SEQUENCE GLPARICWVG LGLRAKLGLA FNEMVRSGEL SAPVVIGRDH LDSGSVSSPN DATA SEQUENCE AETEAMRDGS DAVSDWPLLN ALLNTAGGAT WVSLHHGGGV GMGFSQHSGM DATA SEQUENCE VIVCDGTDEA AERIARVLTN DPGTGVMRHA DAGYDIAIDC AKEQGLDLPM DATA SEQUENCE I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.702 175.510 0.319 0.000 1.280 5 N CA 0.000 53.176 53.050 0.209 0.000 0.885 5 N CB 0.000 38.573 38.487 0.143 0.000 1.341 6 N N -0.940 117.951 118.700 0.318 0.000 2.205 6 N HA 0.120 4.858 4.740 -0.004 0.000 0.201 6 N C -1.113 174.730 175.510 0.554 0.000 1.128 6 N CA -0.100 53.148 53.050 0.330 0.000 0.867 6 N CB 1.139 39.737 38.487 0.186 0.000 0.996 6 N HN 0.185 nan 8.380 nan 0.000 0.503 7 Y N 1.316 121.849 120.300 0.387 0.000 2.376 7 Y HA 0.478 5.026 4.550 -0.004 0.000 0.340 7 Y C -0.941 174.932 175.900 -0.046 0.000 0.965 7 Y CA -0.995 57.264 58.100 0.264 0.000 1.078 7 Y CB 0.922 39.454 38.460 0.120 0.000 1.193 7 Y HN -0.228 nan 8.280 nan 0.000 0.452 8 R N 4.595 124.478 120.500 -1.028 0.000 2.508 8 R HA 0.167 4.505 4.340 -0.004 0.000 0.283 8 R C -1.716 173.904 176.300 -1.133 0.000 1.120 8 R CA -0.604 54.752 56.100 -1.239 0.000 0.958 8 R CB 0.994 30.093 30.300 -2.002 0.000 1.215 8 R HN 0.729 nan 8.270 nan 0.000 0.427 9 D N 4.672 124.566 120.400 -0.844 0.000 2.671 9 D HA 0.129 4.766 4.640 -0.004 0.000 0.228 9 D C -0.388 175.707 176.300 -0.342 0.000 1.102 9 D CA 0.154 53.860 54.000 -0.489 0.000 1.044 9 D CB 0.044 40.729 40.800 -0.191 0.000 1.113 9 D HN 0.308 nan 8.370 nan 0.000 0.480 10 V N -1.067 118.621 119.914 -0.377 0.000 3.102 10 V HA 0.632 4.750 4.120 -0.004 0.000 0.312 10 V C -0.358 175.646 176.094 -0.151 0.000 1.135 10 V CA -1.061 61.084 62.300 -0.259 0.000 1.022 10 V CB 2.276 33.904 31.823 -0.325 0.000 1.056 10 V HN 0.048 nan 8.190 nan 0.000 0.436 11 E N 2.064 122.213 120.200 -0.085 0.000 2.129 11 E HA 0.612 4.960 4.350 -0.004 0.000 0.268 11 E C -1.289 175.308 176.600 -0.004 0.000 0.900 11 E CA -0.415 55.967 56.400 -0.030 0.000 0.755 11 E CB 2.478 32.166 29.700 -0.020 0.000 1.117 11 E HN 0.618 nan 8.360 nan 0.000 0.410 12 I N 3.982 124.569 120.570 0.027 0.000 2.404 12 I HA 0.409 4.577 4.170 -0.004 0.000 0.293 12 I C -0.080 176.075 176.117 0.063 0.000 0.992 12 I CA -0.725 60.607 61.300 0.054 0.000 1.149 12 I CB 1.156 39.200 38.000 0.074 0.000 1.315 12 I HN 0.392 nan 8.210 nan 0.000 0.446 13 R N 4.876 125.412 120.500 0.060 0.000 2.698 13 R HA 0.809 5.147 4.340 -0.004 0.000 0.275 13 R C -1.163 175.169 176.300 0.054 0.000 1.001 13 R CA -0.935 55.200 56.100 0.060 0.000 0.896 13 R CB 1.581 31.911 30.300 0.049 0.000 1.218 13 R HN 0.542 nan 8.270 nan 0.000 0.462 14 A N 3.346 126.199 122.820 0.055 0.000 2.477 14 A HA 0.351 4.669 4.320 -0.004 0.000 0.246 14 A C -2.042 175.566 177.584 0.040 0.000 1.078 14 A CA -1.140 50.925 52.037 0.046 0.000 0.770 14 A CB -0.342 18.692 19.000 0.057 0.000 1.011 14 A HN 0.537 nan 8.150 nan 0.000 0.494 15 P HA 0.156 nan 4.420 nan 0.000 0.267 15 P C -0.160 177.168 177.300 0.047 0.000 1.200 15 P CA 0.199 63.313 63.100 0.024 0.000 0.772 15 P CB 0.469 32.169 31.700 0.000 0.000 0.855 16 R N 1.458 121.985 120.500 0.046 0.000 2.875 16 R HA 0.770 5.108 4.340 -0.004 0.000 0.251 16 R C 0.626 176.975 176.300 0.080 0.000 1.123 16 R CA -0.245 55.891 56.100 0.060 0.000 1.064 16 R CB 0.544 30.866 30.300 0.037 0.000 1.205 16 R HN 0.785 nan 8.270 nan 0.000 0.503 17 G N 0.801 109.658 108.800 0.094 0.000 2.681 17 G HA2 -0.307 3.651 3.960 -0.004 0.000 0.220 17 G HA3 -0.307 3.651 3.960 -0.004 0.000 0.220 17 G C -0.116 174.918 174.900 0.224 0.000 1.353 17 G CA 0.148 45.316 45.100 0.114 0.000 0.872 17 G HN 0.619 nan 8.290 nan 0.000 0.557 18 N N 0.044 118.874 118.700 0.216 0.000 2.280 18 N HA 0.143 4.881 4.740 -0.004 0.000 0.192 18 N C 0.607 176.261 175.510 0.241 0.000 1.109 18 N CA 0.109 53.380 53.050 0.368 0.000 0.855 18 N CB 0.430 39.074 38.487 0.263 0.000 0.974 18 N HN 0.382 nan 8.380 nan 0.000 0.482 19 K N 1.805 122.259 120.400 0.091 0.000 2.338 19 K HA 0.125 4.443 4.320 -0.004 0.000 0.290 19 K C -0.605 175.914 176.600 -0.136 0.000 1.069 19 K CA -0.345 55.934 56.287 -0.013 0.000 0.941 19 K CB 0.167 32.663 32.500 -0.007 0.000 1.023 19 K HN -0.003 nan 8.250 nan 0.000 0.477 20 L N 3.273 124.342 121.223 -0.257 0.000 2.452 20 L HA 0.123 4.461 4.340 -0.004 0.000 0.267 20 L C 1.669 178.397 176.870 -0.238 0.000 1.188 20 L CA 0.633 55.232 54.840 -0.402 0.000 0.821 20 L CB 0.720 42.476 42.059 -0.506 0.000 1.102 20 L HN 0.675 nan 8.230 nan 0.000 0.470 21 T N -0.077 114.337 114.554 -0.233 0.000 3.071 21 T HA 0.308 4.656 4.350 -0.004 0.000 0.239 21 T C 0.772 175.380 174.700 -0.154 0.000 0.997 21 T CA 0.483 62.490 62.100 -0.155 0.000 1.134 21 T CB 0.183 68.972 68.868 -0.132 0.000 0.928 21 T HN 0.637 nan 8.240 nan 0.000 0.453 22 A N 1.659 124.369 122.820 -0.184 0.000 2.296 22 A HA 0.359 4.676 4.320 -0.004 0.000 0.276 22 A C 1.229 178.720 177.584 -0.154 0.000 1.356 22 A CA -0.066 51.879 52.037 -0.154 0.000 0.825 22 A CB 0.321 19.231 19.000 -0.150 0.000 1.308 22 A HN 0.284 nan 8.150 nan 0.000 0.515 23 K N -0.569 119.763 120.400 -0.114 0.000 2.314 23 K HA 0.087 4.405 4.320 -0.004 0.000 0.198 23 K C 0.306 176.847 176.600 -0.098 0.000 1.045 23 K CA 1.101 57.333 56.287 -0.092 0.000 0.988 23 K CB -0.010 32.458 32.500 -0.052 0.000 0.783 23 K HN 0.726 nan 8.250 nan 0.000 0.484 24 S N -2.250 113.382 115.700 -0.114 0.000 2.643 24 S HA 0.181 4.649 4.470 -0.004 0.000 0.270 24 S C -0.353 174.177 174.600 -0.118 0.000 1.166 24 S CA -1.029 57.120 58.200 -0.085 0.000 0.815 24 S CB 0.023 63.242 63.200 0.031 0.000 1.139 24 S HN 0.246 nan 8.310 nan 0.000 0.472 25 W N 0.439 121.766 121.300 0.045 0.000 2.402 25 W HA 0.154 4.811 4.660 -0.004 0.000 0.286 25 W C 1.989 178.562 176.519 0.090 0.000 1.221 25 W CA 0.583 57.964 57.345 0.060 0.000 1.257 25 W CB -0.299 29.197 29.460 0.059 0.000 1.120 25 W HN 0.563 nan 8.180 nan 0.000 0.551 26 L N -0.056 121.342 121.223 0.292 0.000 2.265 26 L HA -0.171 4.167 4.340 -0.004 0.000 0.215 26 L C 2.341 179.333 176.870 0.205 0.000 1.117 26 L CA 1.710 56.703 54.840 0.255 0.000 0.782 26 L CB -0.969 41.208 42.059 0.197 0.000 0.914 26 L HN 0.107 nan 8.230 nan 0.000 0.441 27 T N -5.501 109.117 114.554 0.107 0.000 2.990 27 T HA -0.003 4.345 4.350 -0.004 0.000 0.249 27 T C 1.561 176.244 174.700 -0.029 0.000 1.039 27 T CA 0.229 62.346 62.100 0.029 0.000 1.036 27 T CB 0.308 69.169 68.868 -0.011 0.000 0.994 27 T HN 0.066 nan 8.240 nan 0.000 0.489 28 E N 2.329 122.507 120.200 -0.037 0.000 2.107 28 E HA 0.170 4.517 4.350 -0.004 0.000 0.191 28 E C 2.258 178.882 176.600 0.042 0.000 0.982 28 E CA 1.264 57.603 56.400 -0.101 0.000 0.809 28 E CB -0.720 28.774 29.700 -0.343 0.000 0.756 28 E HN 0.555 nan 8.360 nan 0.000 0.459 29 A N 1.652 124.600 122.820 0.214 0.000 1.851 29 A HA -0.112 4.206 4.320 -0.004 0.000 0.216 29 A C -0.141 177.517 177.584 0.122 0.000 1.195 29 A CA 1.936 54.170 52.037 0.329 0.000 0.622 29 A CB -1.870 17.457 19.000 0.545 0.000 0.831 29 A HN 0.417 nan 8.150 nan 0.000 0.444 30 P HA -0.136 nan 4.420 nan 0.000 0.218 30 P C 1.775 178.785 177.300 -0.483 0.000 1.149 30 P CA 1.077 63.717 63.100 -0.767 0.000 0.817 30 P CB -0.161 31.005 31.700 -0.889 0.000 0.785 31 L N -0.374 120.658 121.223 -0.318 0.000 2.056 31 L HA -0.086 4.252 4.340 -0.004 0.000 0.207 31 L C 2.798 179.538 176.870 -0.217 0.000 1.078 31 L CA 1.547 56.198 54.840 -0.315 0.000 0.749 31 L CB -0.289 41.639 42.059 -0.219 0.000 0.901 31 L HN -0.212 nan 8.230 nan 0.000 0.433 32 R N -1.055 119.393 120.500 -0.088 0.000 2.090 32 R HA -0.063 4.275 4.340 -0.004 0.000 0.228 32 R C 2.108 178.423 176.300 0.025 0.000 1.110 32 R CA 1.158 57.256 56.100 -0.003 0.000 0.973 32 R CB -0.202 30.149 30.300 0.085 0.000 0.869 32 R HN 0.360 nan 8.270 nan 0.000 0.440 33 M N 0.399 120.033 119.600 0.057 0.000 2.254 33 M HA -0.061 4.416 4.480 -0.004 0.000 0.265 33 M C 2.170 178.507 176.300 0.061 0.000 1.066 33 M CA 0.948 56.350 55.300 0.169 0.000 1.123 33 M CB -0.835 32.026 32.600 0.435 0.000 1.388 33 M HN 0.129 nan 8.290 nan 0.000 0.425 34 L N 0.751 121.803 121.223 -0.285 0.000 2.017 34 L HA -0.105 4.232 4.340 -0.004 0.000 0.208 34 L C 2.190 178.953 176.870 -0.177 0.000 1.073 34 L CA 1.895 56.353 54.840 -0.637 0.000 0.745 34 L CB -0.705 40.604 42.059 -1.251 0.000 0.894 34 L HN 0.204 nan 8.230 nan 0.000 0.432 35 M N -0.374 119.170 119.600 -0.093 0.000 2.159 35 M HA -0.191 4.287 4.480 -0.004 0.000 0.263 35 M C 2.038 178.382 176.300 0.074 0.000 1.063 35 M CA 1.910 57.236 55.300 0.043 0.000 1.110 35 M CB -0.552 32.074 32.600 0.042 0.000 1.374 35 M HN 0.465 nan 8.290 nan 0.000 0.411 36 N N 0.637 119.388 118.700 0.084 0.000 2.244 36 N HA -0.143 4.595 4.740 -0.004 0.000 0.183 36 N C 1.185 176.801 175.510 0.177 0.000 1.016 36 N CA 1.221 54.345 53.050 0.124 0.000 0.866 36 N CB -0.108 38.458 38.487 0.132 0.000 0.980 36 N HN 0.173 nan 8.380 nan 0.000 0.430 37 N N -0.424 118.393 118.700 0.195 0.000 2.453 37 N HA 0.022 4.760 4.740 -0.004 0.000 0.183 37 N C 0.652 176.274 175.510 0.187 0.000 1.041 37 N CA 0.645 53.849 53.050 0.257 0.000 0.900 37 N CB 0.071 38.727 38.487 0.281 0.000 0.961 37 N HN 0.353 nan 8.380 nan 0.000 0.443 38 L N -0.869 120.433 121.223 0.132 0.000 2.766 38 L HA 0.175 4.513 4.340 -0.004 0.000 0.242 38 L C 0.247 177.188 176.870 0.117 0.000 1.136 38 L CA -0.262 54.637 54.840 0.098 0.000 0.933 38 L CB 0.159 42.234 42.059 0.028 0.000 1.241 38 L HN 0.020 nan 8.230 nan 0.000 0.522 39 D N 1.792 122.272 120.400 0.135 0.000 2.493 39 D HA -0.018 4.620 4.640 -0.004 0.000 0.240 39 D C -1.603 174.784 176.300 0.145 0.000 1.142 39 D CA -1.220 52.855 54.000 0.125 0.000 0.872 39 D CB 1.760 42.637 40.800 0.128 0.000 1.173 39 D HN -0.084 nan 8.370 nan 0.000 0.467 40 P HA -0.160 nan 4.420 nan 0.000 0.218 40 P C 1.000 178.368 177.300 0.113 0.000 1.146 40 P CA 1.167 64.314 63.100 0.079 0.000 0.813 40 P CB 0.163 31.876 31.700 0.022 0.000 0.778 41 Q N -1.082 118.815 119.800 0.162 0.000 2.425 41 Q HA 0.004 4.342 4.340 -0.004 0.000 0.204 41 Q C 1.294 177.526 176.000 0.387 0.000 0.933 41 Q CA 0.560 56.512 55.803 0.248 0.000 0.939 41 Q CB 0.159 29.004 28.738 0.178 0.000 1.044 41 Q HN 0.095 nan 8.270 nan 0.000 0.513 42 V N -0.257 119.860 119.914 0.338 0.000 2.743 42 V HA 0.274 4.392 4.120 -0.004 0.000 0.237 42 V C 0.735 177.076 176.094 0.412 0.000 1.113 42 V CA 0.689 63.186 62.300 0.328 0.000 1.141 42 V CB 0.273 32.263 31.823 0.278 0.000 0.873 42 V HN 0.289 nan 8.190 nan 0.000 0.486 43 A N 0.294 123.332 122.820 0.362 0.000 2.340 43 A HA 0.334 4.652 4.320 -0.004 0.000 0.268 43 A C 1.150 178.945 177.584 0.352 0.000 1.100 43 A CA -0.218 51.991 52.037 0.287 0.000 0.803 43 A CB 0.381 19.492 19.000 0.185 0.000 1.043 43 A HN 0.347 nan 8.150 nan 0.000 0.488 44 E N 0.705 121.062 120.200 0.262 0.000 2.047 44 E HA -0.122 4.225 4.350 -0.004 0.000 0.191 44 E C 0.167 176.915 176.600 0.247 0.000 0.987 44 E CA 1.485 58.061 56.400 0.294 0.000 0.799 44 E CB 0.041 29.845 29.700 0.173 0.000 0.752 44 E HN 0.675 nan 8.360 nan 0.000 0.449 45 N N -0.416 118.392 118.700 0.180 0.000 2.673 45 N HA 0.083 4.821 4.740 -0.004 0.000 0.265 45 N C -2.256 173.345 175.510 0.153 0.000 1.709 45 N CA -1.190 51.959 53.050 0.166 0.000 0.792 45 N CB 0.864 39.452 38.487 0.168 0.000 1.286 45 N HN -0.191 nan 8.380 nan 0.000 0.506 46 P HA -0.165 nan 4.420 nan 0.000 0.219 46 P C 0.682 178.103 177.300 0.202 0.000 1.146 46 P CA 1.044 64.222 63.100 0.129 0.000 0.808 46 P CB 0.456 32.228 31.700 0.120 0.000 0.779 47 K N -0.033 120.483 120.400 0.195 0.000 2.360 47 K HA -0.087 4.231 4.320 -0.004 0.000 0.201 47 K C 1.339 178.150 176.600 0.352 0.000 1.046 47 K CA 0.955 57.342 56.287 0.166 0.000 0.945 47 K CB -0.080 32.440 32.500 0.032 0.000 0.750 47 K HN 0.327 nan 8.250 nan 0.000 0.464 48 E N 0.303 120.701 120.200 0.331 0.000 2.569 48 E HA 0.148 4.496 4.350 -0.004 0.000 0.205 48 E C -0.230 176.433 176.600 0.106 0.000 1.006 48 E CA -0.072 56.519 56.400 0.318 0.000 0.985 48 E CB 0.290 30.166 29.700 0.293 0.000 1.060 48 E HN 0.118 nan 8.360 nan 0.000 0.460 49 L N -0.320 120.898 121.223 -0.009 0.000 4.625 49 L HA -0.234 4.104 4.340 -0.004 0.000 0.428 49 L C -0.072 176.756 176.870 -0.071 0.000 1.129 49 L CA 0.195 54.905 54.840 -0.218 0.000 0.978 49 L CB -1.520 40.263 42.059 -0.460 0.000 2.043 49 L HN 0.058 nan 8.230 nan 0.000 0.847 50 V N 0.471 120.395 119.914 0.017 0.000 2.432 50 V HA 0.108 4.226 4.120 -0.004 0.000 0.271 50 V C 1.307 177.409 176.094 0.013 0.000 1.046 50 V CA 0.262 62.575 62.300 0.021 0.000 0.945 50 V CB 1.563 33.431 31.823 0.074 0.000 0.992 50 V HN 0.118 nan 8.190 nan 0.000 0.471 51 V N 5.150 125.028 119.914 -0.060 0.000 2.403 51 V HA 0.138 4.256 4.120 -0.004 0.000 0.239 51 V C 0.322 176.359 176.094 -0.095 0.000 1.041 51 V CA 1.339 63.582 62.300 -0.095 0.000 1.051 51 V CB -0.351 31.380 31.823 -0.153 0.000 0.704 51 V HN 0.953 nan 8.190 nan 0.000 0.472 52 Y N -2.639 117.501 120.300 -0.267 0.000 2.895 52 Y HA 0.609 5.157 4.550 -0.004 0.000 0.339 52 Y C 0.238 176.102 175.900 -0.061 0.000 1.363 52 Y CA -0.966 57.024 58.100 -0.183 0.000 1.085 52 Y CB 0.568 38.835 38.460 -0.322 0.000 1.500 52 Y HN 0.344 nan 8.280 nan 0.000 0.442 53 G N 1.529 110.389 108.800 0.100 0.000 2.290 53 G HA2 0.293 4.251 3.960 -0.004 0.000 0.270 53 G HA3 0.293 4.251 3.960 -0.004 0.000 0.270 53 G C 0.943 175.977 174.900 0.224 0.000 0.891 53 G CA 1.616 46.776 45.100 0.100 0.000 1.321 53 G HN 2.725 nan 8.290 nan 0.000 0.425 54 G N 0.660 109.640 108.800 0.300 0.000 2.536 54 G HA2 -0.158 3.800 3.960 -0.004 0.000 0.277 54 G HA3 -0.158 3.800 3.960 -0.004 0.000 0.277 54 G C 0.895 175.904 174.900 0.182 0.000 1.155 54 G CA 0.815 46.080 45.100 0.274 0.000 0.960 54 G HN 2.162 nan 8.290 nan 0.000 0.544 55 I N 0.306 121.002 120.570 0.211 0.000 3.478 55 I HA 0.608 4.776 4.170 -0.004 0.000 0.347 55 I C 0.908 177.132 176.117 0.179 0.000 1.443 55 I CA 0.045 61.451 61.300 0.177 0.000 1.097 55 I CB 0.062 38.159 38.000 0.162 0.000 1.598 55 I HN 0.727 nan 8.210 nan 0.000 0.474 56 G N 2.337 111.105 108.800 -0.054 0.000 2.356 56 G HA2 0.393 4.350 3.960 -0.004 0.000 0.273 56 G HA3 0.393 4.350 3.960 -0.004 0.000 0.273 56 G C -0.173 174.595 174.900 -0.221 0.000 1.213 56 G CA -0.420 44.455 45.100 -0.376 0.000 0.955 56 G HN 0.490 nan 8.290 nan 0.000 0.454 57 R N 1.464 121.897 120.500 -0.112 0.000 2.832 57 R HA 0.548 4.886 4.340 -0.004 0.000 0.271 57 R C 0.882 177.189 176.300 0.011 0.000 0.996 57 R CA -0.508 55.568 56.100 -0.041 0.000 0.977 57 R CB 1.952 32.254 30.300 0.004 0.000 1.168 57 R HN 0.486 nan 8.270 nan 0.000 0.482 58 A N 0.636 123.493 122.820 0.062 0.000 2.081 58 A HA 0.374 4.691 4.320 -0.004 0.000 0.214 58 A C 0.367 178.135 177.584 0.307 0.000 1.158 58 A CA 1.065 53.251 52.037 0.248 0.000 0.724 58 A CB 0.299 19.419 19.000 0.199 0.000 0.826 58 A HN 0.621 nan 8.150 nan 0.000 0.463 59 A N -1.712 121.172 122.820 0.108 0.000 2.594 59 A HA 0.614 4.931 4.320 -0.004 0.000 0.295 59 A C 0.622 178.211 177.584 0.009 0.000 1.071 59 A CA -0.101 51.996 52.037 0.099 0.000 0.685 59 A CB 0.548 19.605 19.000 0.094 0.000 1.285 59 A HN 0.177 nan 8.150 nan 0.000 0.405 60 R N 0.275 120.797 120.500 0.038 0.000 2.083 60 R HA -0.178 4.159 4.340 -0.004 0.000 0.237 60 R C 0.330 176.621 176.300 -0.014 0.000 1.137 60 R CA 2.533 58.649 56.100 0.027 0.000 0.951 60 R CB -0.166 30.156 30.300 0.038 0.000 0.851 60 R HN 0.935 nan 8.270 nan 0.000 0.434 61 N N -4.490 114.185 118.700 -0.042 0.000 3.116 61 N HA 0.014 4.752 4.740 -0.004 0.000 0.244 61 N C -0.585 174.883 175.510 -0.071 0.000 1.485 61 N CA -0.765 52.245 53.050 -0.066 0.000 0.884 61 N CB -0.521 37.997 38.487 0.053 0.000 1.415 61 N HN -0.073 nan 8.380 nan 0.000 0.524 62 W N -0.270 121.081 121.300 0.084 0.000 2.363 62 W HA 0.031 4.689 4.660 -0.003 0.000 0.296 62 W C 2.060 178.659 176.519 0.133 0.000 1.212 62 W CA 1.244 58.649 57.345 0.099 0.000 1.260 62 W CB 0.063 29.539 29.460 0.027 0.000 1.131 62 W HN 0.780 nan 8.180 nan 0.000 0.530 63 E N -0.534 119.839 120.200 0.288 0.000 2.110 63 E HA -0.211 4.137 4.350 -0.004 0.000 0.193 63 E C 1.856 178.541 176.600 0.143 0.000 0.988 63 E CA 1.675 58.188 56.400 0.189 0.000 0.804 63 E CB -0.328 29.449 29.700 0.128 0.000 0.745 63 E HN 0.186 nan 8.360 nan 0.000 0.458 64 C N 0.120 119.492 119.300 0.121 0.000 2.457 64 C HA -0.071 4.387 4.460 -0.004 0.000 0.278 64 C C 2.400 177.434 174.990 0.073 0.000 1.309 64 C CA 0.561 59.627 59.018 0.079 0.000 1.735 64 C CB -1.147 26.633 27.740 0.067 0.000 1.992 64 C HN 0.597 nan 8.230 nan 0.000 0.493 65 Y N 2.444 122.740 120.300 -0.007 0.000 2.114 65 Y HA -0.213 4.335 4.550 -0.004 0.000 0.284 65 Y C 2.154 178.068 175.900 0.023 0.000 1.143 65 Y CA 2.121 60.200 58.100 -0.036 0.000 1.135 65 Y CB -0.464 37.929 38.460 -0.111 0.000 0.980 65 Y HN 0.289 nan 8.280 nan 0.000 0.499 66 D N 0.284 120.767 120.400 0.138 0.000 2.133 66 D HA -0.197 4.441 4.640 -0.004 0.000 0.195 66 D C 2.014 178.261 176.300 -0.089 0.000 0.997 66 D CA 1.690 55.709 54.000 0.032 0.000 0.840 66 D CB -0.282 40.604 40.800 0.144 0.000 0.947 66 D HN 0.215 nan 8.370 nan 0.000 0.452 67 K N 0.779 121.153 120.400 -0.043 0.000 2.148 67 K HA 0.012 4.330 4.320 -0.004 0.000 0.204 67 K C 2.067 178.610 176.600 -0.095 0.000 1.050 67 K CA 0.517 56.773 56.287 -0.050 0.000 0.942 67 K CB -0.372 32.123 32.500 -0.008 0.000 0.724 67 K HN 0.153 nan 8.250 nan 0.000 0.446 68 I N -0.373 120.112 120.570 -0.141 0.000 2.252 68 I HA -0.233 3.935 4.170 -0.004 0.000 0.245 68 I C 1.900 177.861 176.117 -0.260 0.000 1.102 68 I CA 0.797 61.999 61.300 -0.162 0.000 1.385 68 I CB -0.141 37.759 38.000 -0.167 0.000 1.064 68 I HN -0.088 nan 8.210 nan 0.000 0.414 69 V N 0.861 120.542 119.914 -0.388 0.000 2.427 69 V HA -0.274 3.844 4.120 -0.004 0.000 0.248 69 V C 2.476 178.442 176.094 -0.214 0.000 1.051 69 V CA 2.099 64.181 62.300 -0.364 0.000 1.048 69 V CB -0.622 30.934 31.823 -0.445 0.000 0.666 69 V HN 0.514 nan 8.190 nan 0.000 0.456 70 E N 0.051 120.152 120.200 -0.165 0.000 2.072 70 E HA -0.201 4.147 4.350 -0.004 0.000 0.191 70 E C 2.168 178.712 176.600 -0.093 0.000 0.985 70 E CA 1.841 58.178 56.400 -0.106 0.000 0.801 70 E CB -0.134 29.521 29.700 -0.074 0.000 0.750 70 E HN 0.593 nan 8.360 nan 0.000 0.452 71 T N 1.449 115.949 114.554 -0.090 0.000 2.737 71 T HA -0.122 4.226 4.350 -0.004 0.000 0.265 71 T C 1.750 176.406 174.700 -0.074 0.000 1.038 71 T CA 0.863 62.922 62.100 -0.069 0.000 1.144 71 T CB -0.238 68.601 68.868 -0.049 0.000 0.866 71 T HN 0.062 nan 8.240 nan 0.000 0.434 72 L N 1.406 122.569 121.223 -0.100 0.000 2.081 72 L HA -0.106 4.232 4.340 -0.004 0.000 0.212 72 L C 2.658 179.466 176.870 -0.102 0.000 1.080 72 L CA 1.769 56.545 54.840 -0.107 0.000 0.754 72 L CB -1.452 40.502 42.059 -0.176 0.000 0.893 72 L HN 0.289 nan 8.230 nan 0.000 0.433 73 T N -0.740 113.747 114.554 -0.111 0.000 2.915 73 T HA -0.160 4.188 4.350 -0.004 0.000 0.269 73 T C 1.747 176.399 174.700 -0.079 0.000 1.071 73 T CA 1.425 63.464 62.100 -0.102 0.000 1.132 73 T CB -0.153 68.654 68.868 -0.101 0.000 0.878 73 T HN 0.506 nan 8.240 nan 0.000 0.479 74 R N 0.295 120.755 120.500 -0.067 0.000 2.290 74 R HA 0.283 4.620 4.340 -0.004 0.000 0.197 74 R C 0.599 176.874 176.300 -0.042 0.000 0.913 74 R CA -0.374 55.695 56.100 -0.052 0.000 1.040 74 R CB -0.509 29.762 30.300 -0.048 0.000 0.992 74 R HN 0.185 nan 8.270 nan 0.000 0.500 75 L N 3.216 124.414 121.223 -0.041 0.000 2.578 75 L HA -0.029 4.309 4.340 -0.004 0.000 0.279 75 L C -0.060 176.802 176.870 -0.014 0.000 1.227 75 L CA 0.852 55.678 54.840 -0.024 0.000 0.900 75 L CB 0.436 42.486 42.059 -0.015 0.000 1.144 75 L HN 0.180 nan 8.230 nan 0.000 0.496 76 E N 2.440 122.637 120.200 -0.004 0.000 2.314 76 E HA 0.060 4.408 4.350 -0.004 0.000 0.262 76 E C 0.495 177.108 176.600 0.022 0.000 1.093 76 E CA 0.091 56.495 56.400 0.005 0.000 0.908 76 E CB 0.745 30.449 29.700 0.006 0.000 1.091 76 E HN 0.719 nan 8.360 nan 0.000 0.425 77 D N -0.461 119.956 120.400 0.030 0.000 2.350 77 D HA -0.169 4.469 4.640 -0.004 0.000 0.216 77 D C 0.506 176.836 176.300 0.051 0.000 0.968 77 D CA 0.815 54.843 54.000 0.046 0.000 0.894 77 D CB 0.076 40.908 40.800 0.053 0.000 0.909 77 D HN 0.318 nan 8.370 nan 0.000 0.520 78 D N -0.826 119.601 120.400 0.045 0.000 2.535 78 D HA 0.103 4.741 4.640 -0.004 0.000 0.229 78 D C -0.172 176.152 176.300 0.041 0.000 1.238 78 D CA -0.377 53.654 54.000 0.052 0.000 0.824 78 D CB -0.346 40.493 40.800 0.065 0.000 1.045 78 D HN 0.244 nan 8.370 nan 0.000 0.500 79 E N -0.244 119.977 120.200 0.034 0.000 2.221 79 E HA 0.561 4.909 4.350 -0.004 0.000 0.268 79 E C -0.823 175.805 176.600 0.046 0.000 0.933 79 E CA -0.731 55.692 56.400 0.038 0.000 0.809 79 E CB 1.936 31.648 29.700 0.021 0.000 1.190 79 E HN -0.127 nan 8.360 nan 0.000 0.406 80 T N 1.933 116.531 114.554 0.074 0.000 2.841 80 T HA 0.289 4.636 4.350 -0.004 0.000 0.285 80 T C -1.051 173.722 174.700 0.121 0.000 0.991 80 T CA -0.652 61.501 62.100 0.088 0.000 0.966 80 T CB 0.763 69.678 68.868 0.079 0.000 0.962 80 T HN 0.193 nan 8.240 nan 0.000 0.438 81 L N 4.816 126.100 121.223 0.101 0.000 2.305 81 L HA 0.585 4.923 4.340 -0.004 0.000 0.281 81 L C -1.067 175.876 176.870 0.121 0.000 1.085 81 L CA -0.305 54.596 54.840 0.103 0.000 0.813 81 L CB 0.281 42.388 42.059 0.080 0.000 1.157 81 L HN 0.578 nan 8.230 nan 0.000 0.436 82 L N 6.213 127.522 121.223 0.144 0.000 2.272 82 L HA 0.509 4.847 4.340 -0.004 0.000 0.289 82 L C -0.735 176.194 176.870 0.099 0.000 1.032 82 L CA -0.834 54.080 54.840 0.124 0.000 0.810 82 L CB 1.652 43.808 42.059 0.162 0.000 1.205 82 L HN 0.346 nan 8.230 nan 0.000 0.422 83 V N 3.638 123.594 119.914 0.070 0.000 2.357 83 V HA 0.269 4.387 4.120 -0.004 0.000 0.284 83 V C -0.045 176.079 176.094 0.050 0.000 1.018 83 V CA -0.523 61.816 62.300 0.066 0.000 0.841 83 V CB 1.635 33.485 31.823 0.046 0.000 0.991 83 V HN 0.681 nan 8.190 nan 0.000 0.437 84 Q N 3.112 122.945 119.800 0.056 0.000 2.372 84 Q HA 0.289 4.627 4.340 -0.004 0.000 0.259 84 Q C 0.098 176.125 176.000 0.046 0.000 0.993 84 Q CA -0.170 55.661 55.803 0.047 0.000 0.854 84 Q CB 1.487 30.252 28.738 0.046 0.000 1.231 84 Q HN 0.864 nan 8.270 nan 0.000 0.462 85 S N 3.369 119.094 115.700 0.041 0.000 3.336 85 S HA -0.227 4.241 4.470 -0.004 0.000 0.362 85 S C 0.840 175.474 174.600 0.056 0.000 0.941 85 S CA 1.111 59.339 58.200 0.047 0.000 1.297 85 S CB -1.612 61.626 63.200 0.063 0.000 0.915 85 S HN 1.146 nan 8.310 nan 0.000 0.527 86 G N 0.419 109.256 108.800 0.061 0.000 2.168 86 G HA2 -0.330 3.628 3.960 -0.004 0.000 0.257 86 G HA3 -0.330 3.628 3.960 -0.004 0.000 0.257 86 G C -0.215 174.746 174.900 0.101 0.000 0.997 86 G CA 0.915 46.076 45.100 0.101 0.000 0.708 86 G HN 0.859 nan 8.290 nan 0.000 0.520 87 K N 0.650 121.100 120.400 0.084 0.000 2.397 87 K HA 0.559 4.877 4.320 -0.004 0.000 0.253 87 K C -2.788 173.857 176.600 0.075 0.000 0.932 87 K CA -2.404 53.926 56.287 0.072 0.000 0.795 87 K CB 2.753 35.284 32.500 0.051 0.000 1.159 87 K HN -0.039 nan 8.250 nan 0.000 0.424 88 P HA 0.033 nan 4.420 nan 0.000 0.277 88 P C 0.628 177.959 177.300 0.052 0.000 1.354 88 P CA -0.355 62.783 63.100 0.064 0.000 0.891 88 P CB 0.887 32.611 31.700 0.041 0.000 1.058 89 V N 1.824 121.779 119.914 0.069 0.000 2.992 89 V HA 0.468 4.586 4.120 -0.004 0.000 0.250 89 V C 0.823 176.966 176.094 0.082 0.000 1.090 89 V CA 0.939 63.281 62.300 0.071 0.000 1.101 89 V CB -0.572 31.299 31.823 0.081 0.000 0.743 89 V HN 0.549 nan 8.190 nan 0.000 0.468 90 G N -0.991 107.875 108.800 0.109 0.000 2.632 90 G HA2 0.569 4.527 3.960 -0.004 0.000 0.292 90 G HA3 0.569 4.527 3.960 -0.004 0.000 0.292 90 G C -1.951 172.963 174.900 0.022 0.000 1.465 90 G CA -0.312 44.823 45.100 0.058 0.000 0.824 90 G HN 0.217 nan 8.290 nan 0.000 0.509 91 V N 0.811 120.555 119.914 -0.283 0.000 2.483 91 V HA 0.733 4.850 4.120 -0.004 0.000 0.297 91 V C -1.101 174.722 176.094 -0.452 0.000 1.027 91 V CA -0.531 61.663 62.300 -0.176 0.000 0.855 91 V CB 1.024 32.765 31.823 -0.137 0.000 0.995 91 V HN 0.595 nan 8.190 nan 0.000 0.424 92 F N 2.344 122.299 119.950 0.007 0.000 2.603 92 F HA 0.666 5.191 4.527 -0.003 0.000 0.317 92 F C 0.068 175.872 175.800 0.007 0.000 1.066 92 F CA -1.316 56.688 58.000 0.007 0.000 0.941 92 F CB 1.735 40.739 39.000 0.008 0.000 1.291 92 F HN 0.211 nan 8.300 nan 0.000 0.472 93 K N 0.739 121.257 120.400 0.198 0.000 2.322 93 K HA 0.477 4.795 4.320 -0.004 0.000 0.283 93 K C 0.370 177.039 176.600 0.116 0.000 1.042 93 K CA -0.142 56.217 56.287 0.120 0.000 0.958 93 K CB 0.773 33.329 32.500 0.094 0.000 0.984 93 K HN 0.792 nan 8.250 nan 0.000 0.473 94 T N -0.611 113.988 114.554 0.075 0.000 1.832 94 T HA 0.436 4.784 4.350 -0.004 0.000 0.171 94 T C -0.503 174.253 174.700 0.094 0.000 0.718 94 T CA -0.393 61.728 62.100 0.036 0.000 0.980 94 T CB 0.055 68.866 68.868 -0.095 0.000 3.173 94 T HN 0.780 nan 8.240 nan 0.000 0.399 95 H N -1.163 117.940 119.070 0.056 0.000 2.932 95 H HA 0.648 5.201 4.556 -0.004 0.000 0.307 95 H C 0.815 176.176 175.328 0.055 0.000 1.391 95 H CA -0.257 55.821 56.048 0.049 0.000 1.130 95 H CB 0.547 30.333 29.762 0.040 0.000 1.836 95 H HN 0.410 nan 8.280 nan 0.000 0.522 96 S N -0.646 115.181 115.700 0.212 0.000 2.474 96 S HA -0.112 4.355 4.470 -0.004 0.000 0.235 96 S C 0.673 175.371 174.600 0.164 0.000 0.997 96 S CA 1.075 59.361 58.200 0.143 0.000 0.949 96 S CB -0.347 62.929 63.200 0.127 0.000 0.766 96 S HN 0.638 nan 8.310 nan 0.000 0.517 97 N N 1.672 120.589 118.700 0.361 0.000 2.270 97 N HA 0.406 5.144 4.740 -0.004 0.000 0.198 97 N C 0.133 175.736 175.510 0.154 0.000 1.117 97 N CA 0.392 53.613 53.050 0.284 0.000 0.845 97 N CB 0.698 39.363 38.487 0.296 0.000 0.980 97 N HN 0.572 nan 8.380 nan 0.000 0.486 98 A N 1.295 123.968 122.820 -0.246 0.000 2.281 98 A HA 0.661 4.979 4.320 -0.004 0.000 0.329 98 A C -2.451 175.080 177.584 -0.089 0.000 1.122 98 A CA -1.459 50.394 52.037 -0.307 0.000 0.850 98 A CB 0.485 19.067 19.000 -0.697 0.000 1.207 98 A HN -0.120 nan 8.150 nan 0.000 0.495 99 P HA 0.153 nan 4.420 nan 0.000 0.268 99 P C 0.380 177.727 177.300 0.079 0.000 1.205 99 P CA -0.221 62.921 63.100 0.070 0.000 0.771 99 P CB 0.503 32.257 31.700 0.089 0.000 0.858 100 R N 1.196 121.781 120.500 0.140 0.000 2.193 100 R HA 0.086 4.424 4.340 -0.004 0.000 0.213 100 R C 0.105 176.481 176.300 0.127 0.000 1.055 100 R CA 0.813 56.986 56.100 0.121 0.000 0.995 100 R CB -0.192 30.193 30.300 0.142 0.000 0.893 100 R HN 0.325 nan 8.270 nan 0.000 0.459 101 V N 1.730 121.751 119.914 0.178 0.000 2.686 101 V HA 0.321 4.439 4.120 -0.004 0.000 0.306 101 V C -0.965 175.218 176.094 0.148 0.000 1.065 101 V CA -0.974 61.414 62.300 0.148 0.000 0.894 101 V CB 2.436 34.330 31.823 0.119 0.000 1.004 101 V HN -0.123 nan 8.190 nan 0.000 0.424 102 L N 5.485 126.763 121.223 0.092 0.000 2.349 102 L HA 0.656 4.994 4.340 -0.004 0.000 0.278 102 L C -0.525 176.369 176.870 0.040 0.000 0.996 102 L CA -0.220 54.660 54.840 0.067 0.000 0.825 102 L CB 1.470 43.559 42.059 0.050 0.000 1.243 102 L HN 0.521 nan 8.230 nan 0.000 0.412 103 I N 3.041 123.628 120.570 0.029 0.000 2.436 103 I HA 0.709 4.877 4.170 -0.004 0.000 0.289 103 I C -0.232 175.930 176.117 0.075 0.000 1.010 103 I CA -0.701 60.608 61.300 0.015 0.000 1.098 103 I CB 2.089 40.050 38.000 -0.064 0.000 1.266 103 I HN 0.661 nan 8.210 nan 0.000 0.434 104 A N 5.751 128.615 122.820 0.074 0.000 2.363 104 A HA 0.649 4.967 4.320 -0.004 0.000 0.296 104 A C -1.060 176.569 177.584 0.076 0.000 1.237 104 A CA -0.669 51.424 52.037 0.095 0.000 0.773 104 A CB 0.467 19.499 19.000 0.052 0.000 1.153 104 A HN 0.659 nan 8.150 nan 0.000 0.473 105 N N 0.875 119.619 118.700 0.073 0.000 2.342 105 N HA 0.477 5.215 4.740 -0.004 0.000 0.293 105 N C 0.296 175.809 175.510 0.005 0.000 1.026 105 N CA 0.225 53.230 53.050 -0.076 0.000 0.857 105 N CB 1.621 39.829 38.487 -0.465 0.000 1.256 105 N HN 0.632 nan 8.380 nan 0.000 0.484 106 S N -0.167 115.607 115.700 0.124 0.000 3.270 106 S HA -0.191 4.277 4.470 -0.004 0.000 0.293 106 S C 0.043 174.835 174.600 0.320 0.000 1.278 106 S CA 0.382 58.745 58.200 0.272 0.000 1.038 106 S CB -1.539 61.830 63.200 0.281 0.000 1.218 106 S HN 0.676 nan 8.310 nan 0.000 0.659 107 N N 1.429 120.248 118.700 0.197 0.000 2.475 107 N HA 0.458 5.196 4.740 -0.004 0.000 0.267 107 N C -0.280 175.264 175.510 0.055 0.000 1.169 107 N CA 0.474 53.586 53.050 0.105 0.000 0.947 107 N CB 0.540 39.049 38.487 0.036 0.000 1.061 107 N HN 0.428 nan 8.380 nan 0.000 0.466 108 L N 1.399 122.579 121.223 -0.072 0.000 2.401 108 L HA 0.382 4.720 4.340 -0.004 0.000 0.266 108 L C 0.002 176.836 176.870 -0.060 0.000 0.991 108 L CA -1.234 53.605 54.840 -0.001 0.000 0.818 108 L CB 2.157 44.303 42.059 0.144 0.000 1.321 108 L HN 0.093 nan 8.230 nan 0.000 0.413 109 V N 3.782 123.713 119.914 0.027 0.000 2.584 109 V HA -0.064 4.054 4.120 -0.004 0.000 0.303 109 V C -1.221 174.965 176.094 0.154 0.000 1.035 109 V CA -0.439 61.915 62.300 0.091 0.000 1.172 109 V CB 0.562 32.478 31.823 0.154 0.000 0.896 109 V HN 0.721 nan 8.190 nan 0.000 0.486 110 P HA -0.292 nan 4.420 nan 0.000 0.221 110 P C 1.660 178.958 177.300 -0.003 0.000 1.160 110 P CA 1.944 65.036 63.100 -0.013 0.000 0.933 110 P CB 0.015 31.698 31.700 -0.028 0.000 0.793 111 H N -2.402 116.609 119.070 -0.098 0.000 2.460 111 H HA -0.137 4.417 4.556 -0.003 0.000 0.297 111 H C 1.137 176.145 175.328 -0.533 0.000 1.103 111 H CA 1.507 57.305 56.048 -0.417 0.000 1.292 111 H CB -0.464 28.814 29.762 -0.807 0.000 1.376 111 H HN 0.310 nan 8.280 nan 0.000 0.531 112 W N -0.308 120.896 121.300 -0.161 0.000 3.123 112 W HA 0.472 5.129 4.660 -0.004 0.000 0.383 112 W C 0.375 176.819 176.519 -0.125 0.000 1.102 112 W CA 0.145 57.327 57.345 -0.272 0.000 1.865 112 W CB -0.012 29.164 29.460 -0.474 0.000 1.111 112 W HN 0.159 nan 8.180 nan 0.000 0.621 113 A N 2.789 125.642 122.820 0.054 0.000 2.990 113 A HA 0.263 4.581 4.320 -0.004 0.000 0.282 113 A C -0.047 177.557 177.584 0.033 0.000 1.688 113 A CA 0.273 52.363 52.037 0.087 0.000 1.391 113 A CB -1.420 17.575 19.000 -0.009 0.000 1.112 113 A HN 0.405 nan 8.150 nan 0.000 0.588 114 N N -1.727 117.012 118.700 0.066 0.000 2.610 114 N HA 0.368 5.106 4.740 -0.004 0.000 0.264 114 N C 0.060 175.614 175.510 0.073 0.000 1.348 114 N CA -0.987 52.069 53.050 0.011 0.000 0.819 114 N CB 0.362 38.878 38.487 0.048 0.000 1.521 114 N HN 0.238 nan 8.380 nan 0.000 0.497 115 W N -0.091 121.276 121.300 0.111 0.000 2.363 115 W HA -0.059 4.599 4.660 -0.003 0.000 0.296 115 W C 1.427 178.054 176.519 0.180 0.000 1.212 115 W CA 0.728 58.129 57.345 0.093 0.000 1.260 115 W CB 0.075 29.529 29.460 -0.009 0.000 1.131 115 W HN 0.652 nan 8.180 nan 0.000 0.530 116 E N -0.886 119.537 120.200 0.371 0.000 2.038 116 E HA -0.276 4.072 4.350 -0.004 0.000 0.195 116 E C 1.659 178.422 176.600 0.272 0.000 1.000 116 E CA 1.873 58.435 56.400 0.270 0.000 0.803 116 E CB -0.817 29.000 29.700 0.194 0.000 0.750 116 E HN 0.342 nan 8.360 nan 0.000 0.448 117 H N -0.981 118.216 119.070 0.212 0.000 2.389 117 H HA -0.082 4.472 4.556 -0.003 0.000 0.299 117 H C 1.743 177.193 175.328 0.204 0.000 1.081 117 H CA 1.512 57.682 56.048 0.203 0.000 1.345 117 H CB -0.302 29.607 29.762 0.244 0.000 1.393 117 H HN 0.212 nan 8.280 nan 0.000 0.520 118 F N 0.974 121.021 119.950 0.162 0.000 2.126 118 F HA -0.202 4.322 4.527 -0.004 0.000 0.299 118 F C 1.920 177.786 175.800 0.109 0.000 1.096 118 F CA 2.038 60.113 58.000 0.126 0.000 1.255 118 F CB -0.559 38.536 39.000 0.158 0.000 0.997 118 F HN 0.219 nan 8.300 nan 0.000 0.479 119 N N -0.120 118.793 118.700 0.355 0.000 2.166 119 N HA -0.229 4.509 4.740 -0.004 0.000 0.186 119 N C 1.904 177.398 175.510 -0.027 0.000 1.019 119 N CA 1.070 54.232 53.050 0.187 0.000 0.856 119 N CB -0.328 38.294 38.487 0.226 0.000 0.993 119 N HN 0.531 nan 8.380 nan 0.000 0.426 120 E N 1.516 121.679 120.200 -0.060 0.000 2.077 120 E HA -0.172 4.176 4.350 -0.004 0.000 0.193 120 E C 1.875 178.357 176.600 -0.197 0.000 0.989 120 E CA 0.833 57.160 56.400 -0.121 0.000 0.800 120 E CB -0.015 29.592 29.700 -0.155 0.000 0.746 120 E HN 0.345 nan 8.360 nan 0.000 0.452 121 L N 0.871 121.910 121.223 -0.307 0.000 2.093 121 L HA -0.143 4.195 4.340 -0.004 0.000 0.208 121 L C 2.518 179.222 176.870 -0.276 0.000 1.085 121 L CA 1.095 55.757 54.840 -0.296 0.000 0.755 121 L CB -0.437 41.425 42.059 -0.328 0.000 0.904 121 L HN 0.221 nan 8.230 nan 0.000 0.435 122 D N 0.500 120.675 120.400 -0.375 0.000 2.097 122 D HA -0.175 4.463 4.640 -0.004 0.000 0.195 122 D C 2.173 178.392 176.300 -0.134 0.000 0.989 122 D CA 1.485 55.305 54.000 -0.300 0.000 0.827 122 D CB 0.176 40.792 40.800 -0.306 0.000 0.966 122 D HN 0.231 nan 8.370 nan 0.000 0.456 123 A N 0.355 123.114 122.820 -0.102 0.000 2.024 123 A HA -0.157 4.160 4.320 -0.004 0.000 0.220 123 A C 1.979 179.533 177.584 -0.050 0.000 1.164 123 A CA 1.251 53.256 52.037 -0.052 0.000 0.643 123 A CB -0.332 18.646 19.000 -0.037 0.000 0.806 123 A HN 0.233 nan 8.150 nan 0.000 0.451 124 K N -1.343 119.012 120.400 -0.074 0.000 2.417 124 K HA 0.247 4.565 4.320 -0.004 0.000 0.196 124 K C 0.922 177.491 176.600 -0.050 0.000 1.023 124 K CA 0.404 56.657 56.287 -0.057 0.000 1.122 124 K CB -0.008 32.450 32.500 -0.068 0.000 0.850 124 K HN 0.607 nan 8.250 nan 0.000 0.521 125 G N 1.416 110.182 108.800 -0.057 0.000 2.160 125 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.251 125 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.251 125 G C 0.299 175.170 174.900 -0.049 0.000 1.008 125 G CA -0.150 44.927 45.100 -0.038 0.000 0.724 125 G HN 0.170 nan 8.290 nan 0.000 0.514 126 L N -0.085 121.086 121.223 -0.087 0.000 2.728 126 L HA 0.764 5.101 4.340 -0.004 0.000 0.238 126 L C 1.277 178.081 176.870 -0.109 0.000 1.143 126 L CA 0.601 55.392 54.840 -0.082 0.000 0.937 126 L CB -0.097 41.909 42.059 -0.087 0.000 1.225 126 L HN 0.802 nan 8.230 nan 0.000 0.507 127 A N -0.182 122.542 122.820 -0.160 0.000 2.566 127 A HA 0.877 5.195 4.320 -0.004 0.000 0.292 127 A C -1.063 176.481 177.584 -0.068 0.000 1.112 127 A CA -0.437 51.477 52.037 -0.205 0.000 0.707 127 A CB 2.377 20.993 19.000 -0.641 0.000 1.302 127 A HN 0.002 nan 8.150 nan 0.000 0.409 128 M N 1.113 120.805 119.600 0.153 0.000 2.365 128 M HA 0.406 4.884 4.480 -0.004 0.000 0.288 128 M C -2.389 174.243 176.300 0.554 0.000 1.152 128 M CA -0.535 54.960 55.300 0.324 0.000 0.948 128 M CB 1.829 34.524 32.600 0.157 0.000 1.729 128 M HN 0.877 nan 8.290 nan 0.000 0.487 129 Y N 3.132 123.678 120.300 0.411 0.000 2.383 129 Y HA 0.571 5.119 4.550 -0.004 0.000 0.344 129 Y C 0.659 176.559 175.900 -0.000 0.000 0.986 129 Y CA -0.065 58.130 58.100 0.157 0.000 1.175 129 Y CB 1.586 40.089 38.460 0.072 0.000 1.152 129 Y HN 0.794 nan 8.280 nan 0.000 0.511 130 G N 4.184 112.818 108.800 -0.276 0.000 3.042 130 G HA2 0.036 3.994 3.960 -0.004 0.000 0.212 130 G HA3 0.036 3.994 3.960 -0.004 0.000 0.212 130 G C 0.539 175.115 174.900 -0.540 0.000 1.166 130 G CA 0.157 44.966 45.100 -0.485 0.000 0.767 130 G HN 0.673 nan 8.290 nan 0.000 0.546 131 Q N -1.191 117.948 119.800 -1.102 0.000 1.795 131 Q HA -0.313 4.025 4.340 -0.004 0.000 0.404 131 Q C 1.679 177.590 176.000 -0.149 0.000 0.847 131 Q CA 1.950 57.209 55.803 -0.905 0.000 0.799 131 Q CB -1.128 26.992 28.738 -1.029 0.000 3.822 131 Q HN 0.413 nan 8.270 nan 0.000 0.742 132 M N -1.500 118.052 119.600 -0.080 0.000 2.969 132 M HA 0.004 4.482 4.480 -0.004 0.000 0.234 132 M C 1.822 177.867 176.300 -0.426 0.000 1.409 132 M CA 1.414 56.560 55.300 -0.256 0.000 1.314 132 M CB 0.137 32.561 32.600 -0.295 0.000 1.130 132 M HN 0.702 nan 8.290 nan 0.000 0.558 133 T N -1.524 113.030 114.554 -0.001 0.000 3.086 133 T HA 0.386 4.734 4.350 -0.004 0.000 0.250 133 T C 1.369 176.260 174.700 0.317 0.000 1.074 133 T CA 0.404 62.589 62.100 0.142 0.000 0.988 133 T CB -0.007 69.005 68.868 0.241 0.000 0.988 133 T HN 0.245 nan 8.240 nan 0.000 0.530 134 A N 2.022 124.998 122.820 0.259 0.000 1.854 134 A HA 0.409 4.727 4.320 -0.004 0.000 0.214 134 A C 2.510 180.194 177.584 0.168 0.000 1.192 134 A CA 1.099 53.211 52.037 0.126 0.000 0.611 134 A CB -1.334 17.507 19.000 -0.265 0.000 0.832 134 A HN 0.561 nan 8.150 nan 0.000 0.442 135 G N -0.601 108.261 108.800 0.102 0.000 2.848 135 G HA2 0.124 4.081 3.960 -0.004 0.000 0.208 135 G HA3 0.124 4.081 3.960 -0.004 0.000 0.208 135 G C 1.248 176.090 174.900 -0.096 0.000 1.152 135 G CA 1.255 46.383 45.100 0.047 0.000 0.789 135 G HN 0.830 nan 8.290 nan 0.000 0.531 136 S N -1.597 114.128 115.700 0.041 0.000 2.578 136 S HA 0.144 4.612 4.470 -0.004 0.000 0.231 136 S C 0.388 175.078 174.600 0.151 0.000 0.994 136 S CA -0.434 57.708 58.200 -0.097 0.000 0.956 136 S CB -0.340 62.929 63.200 0.115 0.000 0.870 136 S HN 0.461 nan 8.310 nan 0.000 0.494 137 W N 0.467 121.978 121.300 0.351 0.000 6.111 137 W HA -0.169 4.489 4.660 -0.003 0.000 0.409 137 W C -0.076 176.720 176.519 0.462 0.000 1.586 137 W CA -0.282 57.275 57.345 0.352 0.000 1.027 137 W CB -2.544 27.045 29.460 0.214 0.000 2.784 137 W HN 0.497 nan 8.180 nan 0.000 1.485 138 I N -0.357 120.530 120.570 0.528 0.000 3.336 138 I HA 0.235 4.403 4.170 -0.004 0.000 0.323 138 I C -0.405 175.882 176.117 0.283 0.000 1.520 138 I CA -1.326 60.197 61.300 0.371 0.000 0.959 138 I CB -0.198 37.953 38.000 0.251 0.000 1.463 138 I HN -0.013 nan 8.210 nan 0.000 0.571 139 Y N 2.938 123.351 120.300 0.189 0.000 2.308 139 Y HA 0.546 5.094 4.550 -0.004 0.000 0.329 139 Y C 0.835 176.779 175.900 0.072 0.000 1.111 139 Y CA -0.486 57.670 58.100 0.093 0.000 1.179 139 Y CB 1.006 39.550 38.460 0.139 0.000 1.201 139 Y HN 0.269 nan 8.280 nan 0.000 0.483 140 I N 3.724 123.985 120.570 -0.514 0.000 3.176 140 I HA 0.673 4.841 4.170 -0.004 0.000 0.339 140 I C 0.500 176.329 176.117 -0.481 0.000 1.505 140 I CA -0.095 61.009 61.300 -0.327 0.000 0.969 140 I CB -0.065 37.836 38.000 -0.165 0.000 1.636 140 I HN 0.847 nan 8.210 nan 0.000 0.523 141 G N 1.881 110.132 108.800 -0.916 0.000 2.593 141 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.237 141 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.237 141 G C 0.383 174.898 174.900 -0.641 0.000 1.312 141 G CA 0.087 44.854 45.100 -0.555 0.000 0.896 141 G HN 0.354 nan 8.290 nan 0.000 0.574 142 S N -0.071 115.346 115.700 -0.472 0.000 2.474 142 S HA -0.073 4.395 4.470 -0.004 0.000 0.235 142 S C 2.042 176.511 174.600 -0.219 0.000 0.997 142 S CA 1.670 59.568 58.200 -0.502 0.000 0.949 142 S CB -0.022 62.508 63.200 -1.117 0.000 0.766 142 S HN 0.663 nan 8.310 nan 0.000 0.517 143 Q N 1.108 120.864 119.800 -0.073 0.000 2.291 143 Q HA -0.074 4.264 4.340 -0.004 0.000 0.205 143 Q C 2.158 178.174 176.000 0.027 0.000 0.970 143 Q CA 1.167 57.030 55.803 0.099 0.000 0.876 143 Q CB -0.423 28.382 28.738 0.112 0.000 0.935 143 Q HN 0.600 nan 8.270 nan 0.000 0.455 144 G N 1.199 109.919 108.800 -0.134 0.000 2.440 144 G HA2 -0.256 3.702 3.960 -0.004 0.000 0.218 144 G HA3 -0.256 3.702 3.960 -0.004 0.000 0.218 144 G C 1.298 176.213 174.900 0.025 0.000 1.154 144 G CA 0.816 45.851 45.100 -0.107 0.000 0.767 144 G HN 0.481 nan 8.290 nan 0.000 0.552 145 I N -0.442 120.139 120.570 0.017 0.000 4.070 145 I HA 0.198 4.365 4.170 -0.004 0.000 0.328 145 I C 2.318 178.516 176.117 0.135 0.000 1.298 145 I CA 0.035 61.396 61.300 0.102 0.000 1.173 145 I CB 0.372 38.398 38.000 0.043 0.000 1.051 145 I HN 0.033 nan 8.210 nan 0.000 0.409 146 V N 1.139 121.142 119.914 0.149 0.000 2.380 146 V HA -0.353 3.765 4.120 -0.004 0.000 0.251 146 V C 2.256 178.424 176.094 0.123 0.000 1.063 146 V CA 2.689 65.115 62.300 0.211 0.000 1.055 146 V CB -0.318 31.724 31.823 0.364 0.000 0.657 146 V HN 0.615 nan 8.190 nan 0.000 0.455 147 Q N -0.756 119.019 119.800 -0.042 0.000 2.172 147 Q HA -0.080 4.258 4.340 -0.004 0.000 0.200 147 Q C 2.122 177.716 176.000 -0.677 0.000 0.964 147 Q CA 1.639 57.029 55.803 -0.688 0.000 0.855 147 Q CB -0.436 27.609 28.738 -1.154 0.000 0.918 147 Q HN 0.705 nan 8.270 nan 0.000 0.444 148 G N -0.462 108.108 108.800 -0.384 0.000 2.402 148 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.216 148 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.216 148 G C 1.331 176.081 174.900 -0.250 0.000 1.162 148 G CA 1.238 46.105 45.100 -0.389 0.000 0.777 148 G HN 0.356 nan 8.290 nan 0.000 0.539 149 T N -0.097 114.376 114.554 -0.135 0.000 2.821 149 T HA -0.143 4.205 4.350 -0.004 0.000 0.267 149 T C 1.946 176.329 174.700 -0.528 0.000 1.046 149 T CA 1.251 63.115 62.100 -0.393 0.000 1.139 149 T CB -0.323 68.404 68.868 -0.235 0.000 0.871 149 T HN 0.405 nan 8.240 nan 0.000 0.454 150 Y N 2.479 122.589 120.300 -0.317 0.000 2.114 150 Y HA -0.160 4.388 4.550 -0.004 0.000 0.284 150 Y C 2.378 178.146 175.900 -0.220 0.000 1.143 150 Y CA 1.448 59.463 58.100 -0.141 0.000 1.135 150 Y CB -0.285 38.145 38.460 -0.050 0.000 0.980 150 Y HN 0.029 nan 8.280 nan 0.000 0.499 151 E N -0.208 119.698 120.200 -0.490 0.000 2.118 151 E HA -0.164 4.184 4.350 -0.004 0.000 0.195 151 E C 2.179 178.500 176.600 -0.465 0.000 0.992 151 E CA 1.767 57.835 56.400 -0.554 0.000 0.804 151 E CB -0.624 28.689 29.700 -0.646 0.000 0.741 151 E HN 0.555 nan 8.360 nan 0.000 0.458 152 T N 0.997 115.275 114.554 -0.460 0.000 2.777 152 T HA -0.091 4.257 4.350 -0.004 0.000 0.266 152 T C 1.585 175.968 174.700 -0.529 0.000 1.040 152 T CA 0.901 62.724 62.100 -0.462 0.000 1.141 152 T CB -0.243 68.323 68.868 -0.504 0.000 0.868 152 T HN 0.048 nan 8.240 nan 0.000 0.444 153 F N 1.046 120.757 119.950 -0.398 0.000 2.163 153 F HA 0.029 4.554 4.527 -0.003 0.000 0.297 153 F C 2.492 178.079 175.800 -0.356 0.000 1.094 153 F CA -0.399 57.403 58.000 -0.330 0.000 1.290 153 F CB -1.387 37.496 39.000 -0.195 0.000 1.017 153 F HN -0.038 nan 8.300 nan 0.000 0.483 154 V N 0.080 119.841 119.914 -0.255 0.000 2.287 154 V HA -0.287 3.830 4.120 -0.004 0.000 0.248 154 V C 2.456 178.405 176.094 -0.242 0.000 1.053 154 V CA 2.237 64.360 62.300 -0.294 0.000 1.027 154 V CB -0.593 30.940 31.823 -0.484 0.000 0.646 154 V HN 0.210 nan 8.190 nan 0.000 0.447 155 E N 0.682 120.700 120.200 -0.303 0.000 2.110 155 E HA -0.150 4.198 4.350 -0.004 0.000 0.193 155 E C 2.063 178.471 176.600 -0.320 0.000 0.988 155 E CA 1.591 57.834 56.400 -0.261 0.000 0.804 155 E CB -0.460 29.112 29.700 -0.214 0.000 0.745 155 E HN 0.519 nan 8.360 nan 0.000 0.458 156 A N 0.017 122.491 122.820 -0.578 0.000 1.930 156 A HA 0.032 4.350 4.320 -0.004 0.000 0.217 156 A C 2.423 179.960 177.584 -0.078 0.000 1.175 156 A CA 1.538 53.225 52.037 -0.583 0.000 0.627 156 A CB -1.122 17.424 19.000 -0.757 0.000 0.815 156 A HN 0.399 nan 8.150 nan 0.000 0.443 157 G N -0.510 108.266 108.800 -0.040 0.000 2.402 157 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.216 157 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.216 157 G C 1.761 176.686 174.900 0.042 0.000 1.162 157 G CA 0.771 45.939 45.100 0.113 0.000 0.777 157 G HN 0.547 nan 8.290 nan 0.000 0.539 158 R N -0.117 120.349 120.500 -0.058 0.000 2.096 158 R HA -0.033 4.305 4.340 -0.004 0.000 0.235 158 R C 2.766 178.998 176.300 -0.112 0.000 1.127 158 R CA 1.396 57.454 56.100 -0.070 0.000 0.968 158 R CB -0.254 29.989 30.300 -0.094 0.000 0.861 158 R HN 0.424 nan 8.270 nan 0.000 0.440 159 Q N -1.041 118.642 119.800 -0.195 0.000 2.172 159 Q HA -0.116 4.222 4.340 -0.004 0.000 0.200 159 Q C 1.072 176.784 176.000 -0.480 0.000 0.964 159 Q CA 1.328 56.925 55.803 -0.344 0.000 0.855 159 Q CB 0.223 28.691 28.738 -0.450 0.000 0.918 159 Q HN 0.608 nan 8.270 nan 0.000 0.444 160 H N -3.066 115.892 119.070 -0.186 0.000 2.885 160 H HA 0.115 4.669 4.556 -0.004 0.000 0.260 160 H C -0.106 174.789 175.328 -0.721 0.000 0.985 160 H CA 0.243 56.010 56.048 -0.469 0.000 1.210 160 H CB 0.763 30.129 29.762 -0.660 0.000 1.466 160 H HN 0.114 nan 8.280 nan 0.000 0.493 161 Y N -0.401 119.938 120.300 0.065 0.000 2.721 161 Y HA 0.307 4.854 4.550 -0.004 0.000 0.251 161 Y C 1.182 177.084 175.900 0.002 0.000 1.136 161 Y CA -0.266 57.852 58.100 0.029 0.000 1.142 161 Y CB 1.164 39.633 38.460 0.015 0.000 1.212 161 Y HN 0.239 nan 8.280 nan 0.000 0.565 162 G N 0.767 109.606 108.800 0.064 0.000 2.379 162 G HA2 -0.056 3.902 3.960 -0.004 0.000 0.297 162 G HA3 -0.056 3.902 3.960 -0.004 0.000 0.297 162 G C 0.932 175.854 174.900 0.038 0.000 1.004 162 G CA 0.734 45.854 45.100 0.034 0.000 0.921 162 G HN 1.152 nan 8.290 nan 0.000 0.511 163 G N -1.450 107.374 108.800 0.039 0.000 2.591 163 G HA2 0.160 4.118 3.960 -0.004 0.000 0.226 163 G HA3 0.160 4.118 3.960 -0.004 0.000 0.226 163 G C 0.606 175.525 174.900 0.031 0.000 1.598 163 G CA 0.693 45.806 45.100 0.023 0.000 1.349 163 G HN 1.805 nan 8.290 nan 0.000 0.493 164 S N 0.258 115.977 115.700 0.032 0.000 2.585 164 S HA 0.575 5.043 4.470 -0.004 0.000 0.273 164 S C 1.230 175.833 174.600 0.005 0.000 1.339 164 S CA 0.039 58.251 58.200 0.019 0.000 1.028 164 S CB 0.615 63.824 63.200 0.016 0.000 0.906 164 S HN 0.649 nan 8.310 nan 0.000 0.528 165 L N 2.539 123.745 121.223 -0.029 0.000 2.818 165 L HA 0.314 4.652 4.340 -0.004 0.000 0.243 165 L C 0.860 177.672 176.870 -0.096 0.000 1.185 165 L CA -0.133 54.649 54.840 -0.097 0.000 0.988 165 L CB -0.135 41.858 42.059 -0.111 0.000 1.292 165 L HN 0.597 nan 8.230 nan 0.000 0.519 166 K N 0.955 121.324 120.400 -0.052 0.000 2.484 166 K HA 0.121 4.438 4.320 -0.004 0.000 0.280 166 K C 1.277 177.850 176.600 -0.046 0.000 1.013 166 K CA 1.104 57.368 56.287 -0.037 0.000 1.029 166 K CB 0.353 32.842 32.500 -0.018 0.000 0.902 166 K HN 0.262 nan 8.250 nan 0.000 0.481 167 G N 2.825 111.608 108.800 -0.029 0.000 2.184 167 G HA2 -0.231 3.726 3.960 -0.004 0.000 0.264 167 G HA3 -0.231 3.726 3.960 -0.004 0.000 0.264 167 G C -0.249 174.644 174.900 -0.011 0.000 0.975 167 G CA 0.340 45.431 45.100 -0.014 0.000 0.642 167 G HN 0.530 nan 8.290 nan 0.000 0.536 168 K N 0.040 120.401 120.400 -0.064 0.000 2.123 168 K HA 0.667 4.985 4.320 -0.004 0.000 0.248 168 K C 0.188 176.807 176.600 0.030 0.000 0.969 168 K CA -0.479 55.743 56.287 -0.108 0.000 0.882 168 K CB 1.634 33.904 32.500 -0.382 0.000 1.080 168 K HN 0.576 nan 8.250 nan 0.000 0.441 169 W N -0.339 120.821 121.300 -0.233 0.000 3.032 169 W HA 0.549 5.207 4.660 -0.004 0.000 0.335 169 W C -1.314 175.052 176.519 -0.255 0.000 1.154 169 W CA -1.080 56.137 57.345 -0.214 0.000 1.204 169 W CB 0.068 29.437 29.460 -0.152 0.000 1.416 169 W HN 0.024 nan 8.180 nan 0.000 0.521 170 V N 4.028 123.854 119.914 -0.148 0.000 2.472 170 V HA 0.388 4.506 4.120 -0.004 0.000 0.290 170 V C -0.426 175.555 176.094 -0.187 0.000 1.037 170 V CA -0.781 61.311 62.300 -0.347 0.000 0.908 170 V CB 1.452 32.971 31.823 -0.507 0.000 0.985 170 V HN 0.440 nan 8.190 nan 0.000 0.454 171 L N 4.707 125.723 121.223 -0.344 0.000 2.313 171 L HA 0.887 5.224 4.340 -0.004 0.000 0.283 171 L C -0.264 176.513 176.870 -0.155 0.000 1.013 171 L CA 0.871 55.596 54.840 -0.192 0.000 0.816 171 L CB 1.720 43.544 42.059 -0.392 0.000 1.236 171 L HN 0.836 nan 8.230 nan 0.000 0.419 172 T N 3.024 117.558 114.554 -0.034 0.000 2.665 172 T HA 0.917 5.265 4.350 -0.004 0.000 0.303 172 T C -1.872 172.864 174.700 0.059 0.000 1.334 172 T CA 0.060 62.162 62.100 0.004 0.000 1.011 172 T CB 1.252 70.134 68.868 0.023 0.000 1.573 172 T HN 1.061 nan 8.240 nan 0.000 0.492 173 A N -0.487 122.392 122.820 0.098 0.000 2.587 173 A HA 0.856 5.173 4.320 -0.004 0.000 0.293 173 A C 0.061 177.713 177.584 0.114 0.000 1.087 173 A CA -0.031 52.066 52.037 0.099 0.000 0.692 173 A CB 1.138 20.206 19.000 0.113 0.000 1.291 173 A HN 2.229 nan 8.150 nan 0.000 0.407 174 G N -0.197 108.652 108.800 0.082 0.000 3.035 174 G HA2 0.122 4.079 3.960 -0.004 0.000 0.674 174 G HA3 0.122 4.079 3.960 -0.004 0.000 0.674 174 G C -0.691 174.247 174.900 0.064 0.000 1.159 174 G CA -0.204 44.944 45.100 0.080 0.000 1.098 174 G HN 1.223 nan 8.290 nan 0.000 0.473 175 L N 2.600 123.840 121.223 0.029 0.000 3.047 175 L HA 0.477 4.815 4.340 -0.004 0.000 0.242 175 L C 1.469 178.325 176.870 -0.024 0.000 1.315 175 L CA 0.056 54.904 54.840 0.013 0.000 1.042 175 L CB 0.249 42.320 42.059 0.020 0.000 1.420 175 L HN 0.674 nan 8.230 nan 0.000 0.517 176 G N -0.743 108.051 108.800 -0.010 0.000 2.574 176 G HA2 0.372 4.330 3.960 -0.004 0.000 0.248 176 G HA3 0.372 4.330 3.960 -0.004 0.000 0.248 176 G C 1.014 175.878 174.900 -0.061 0.000 1.422 176 G CA 0.259 45.349 45.100 -0.017 0.000 1.051 176 G HN 0.297 nan 8.290 nan 0.000 0.560 177 G N -0.470 108.324 108.800 -0.011 0.000 2.514 177 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.217 177 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.217 177 G C 1.655 176.521 174.900 -0.057 0.000 1.198 177 G CA 1.379 46.465 45.100 -0.023 0.000 0.780 177 G HN 0.339 nan 8.290 nan 0.000 0.565 178 M N 0.523 120.133 119.600 0.018 0.000 2.357 178 M HA 0.130 4.608 4.480 -0.004 0.000 0.266 178 M C 2.902 179.215 176.300 0.021 0.000 1.095 178 M CA 1.129 56.421 55.300 -0.013 0.000 1.156 178 M CB -1.093 31.511 32.600 0.007 0.000 1.365 178 M HN 0.289 nan 8.290 nan 0.000 0.447 179 G N 0.554 109.388 108.800 0.057 0.000 2.432 179 G HA2 -0.143 3.815 3.960 -0.004 0.000 0.219 179 G HA3 -0.143 3.815 3.960 -0.004 0.000 0.219 179 G C 1.516 176.448 174.900 0.053 0.000 1.135 179 G CA 1.005 46.158 45.100 0.088 0.000 0.767 179 G HN 0.555 nan 8.290 nan 0.000 0.550 180 G N 0.750 109.533 108.800 -0.028 0.000 2.498 180 G HA2 0.092 4.050 3.960 -0.004 0.000 0.219 180 G HA3 0.092 4.050 3.960 -0.004 0.000 0.219 180 G C 1.792 176.681 174.900 -0.019 0.000 1.119 180 G CA 1.252 46.314 45.100 -0.064 0.000 0.766 180 G HN 0.626 nan 8.290 nan 0.000 0.552 181 A N 0.035 122.846 122.820 -0.016 0.000 2.119 181 A HA 0.087 4.405 4.320 -0.004 0.000 0.216 181 A C 2.222 179.952 177.584 0.242 0.000 1.152 181 A CA 1.292 53.419 52.037 0.151 0.000 0.708 181 A CB -0.205 18.853 19.000 0.097 0.000 0.805 181 A HN 0.440 nan 8.150 nan 0.000 0.460 182 Q N -0.035 119.884 119.800 0.197 0.000 2.077 182 Q HA -0.163 4.175 4.340 -0.004 0.000 0.206 182 Q C -0.482 175.694 176.000 0.293 0.000 0.989 182 Q CA 1.978 57.939 55.803 0.264 0.000 0.853 182 Q CB -1.031 27.845 28.738 0.230 0.000 0.907 182 Q HN 0.567 nan 8.270 nan 0.000 0.418 183 P HA -0.196 nan 4.420 nan 0.000 0.215 183 P C 1.455 178.842 177.300 0.146 0.000 1.157 183 P CA 1.188 64.379 63.100 0.151 0.000 0.863 183 P CB -0.083 31.690 31.700 0.121 0.000 0.787 184 L N -0.718 120.612 121.223 0.178 0.000 2.056 184 L HA -0.120 4.218 4.340 -0.004 0.000 0.207 184 L C 2.552 179.521 176.870 0.166 0.000 1.078 184 L CA 1.716 56.613 54.840 0.094 0.000 0.749 184 L CB -0.876 41.181 42.059 -0.004 0.000 0.901 184 L HN -0.061 nan 8.230 nan 0.000 0.433 185 A N -0.180 122.810 122.820 0.282 0.000 1.908 185 A HA -0.217 4.100 4.320 -0.004 0.000 0.218 185 A C 2.444 180.307 177.584 0.464 0.000 1.181 185 A CA 1.781 54.059 52.037 0.401 0.000 0.627 185 A CB -0.740 18.477 19.000 0.361 0.000 0.818 185 A HN 0.529 nan 8.150 nan 0.000 0.445 186 A N -1.123 121.914 122.820 0.362 0.000 1.877 186 A HA -0.113 4.205 4.320 -0.004 0.000 0.216 186 A C 2.329 179.948 177.584 0.058 0.000 1.186 186 A CA 2.394 54.460 52.037 0.049 0.000 0.620 186 A CB -1.406 17.492 19.000 -0.169 0.000 0.822 186 A HN 0.423 nan 8.150 nan 0.000 0.443 187 T N 0.600 115.192 114.554 0.064 0.000 2.684 187 T HA -0.120 4.227 4.350 -0.004 0.000 0.267 187 T C 1.741 176.477 174.700 0.061 0.000 1.036 187 T CA 1.583 63.697 62.100 0.023 0.000 1.148 187 T CB -0.429 68.430 68.868 -0.015 0.000 0.863 187 T HN 0.373 nan 8.240 nan 0.000 0.436 188 L N 0.519 121.818 121.223 0.126 0.000 2.275 188 L HA 0.019 4.357 4.340 -0.004 0.000 0.215 188 L C 2.596 179.675 176.870 0.348 0.000 1.119 188 L CA 0.787 55.724 54.840 0.162 0.000 0.790 188 L CB -0.495 41.627 42.059 0.105 0.000 0.919 188 L HN 0.222 nan 8.230 nan 0.000 0.443 189 A N -0.588 122.435 122.820 0.339 0.000 2.251 189 A HA 0.363 4.681 4.320 -0.004 0.000 0.209 189 A C 1.707 179.344 177.584 0.088 0.000 1.187 189 A CA 0.657 52.827 52.037 0.221 0.000 0.823 189 A CB -0.211 18.867 19.000 0.130 0.000 0.846 189 A HN 0.491 nan 8.150 nan 0.000 0.486 190 G N -2.219 106.622 108.800 0.068 0.000 2.176 190 G HA2 0.112 4.070 3.960 -0.004 0.000 0.253 190 G HA3 0.112 4.070 3.960 -0.004 0.000 0.253 190 G C 0.360 175.243 174.900 -0.028 0.000 0.979 190 G CA 0.312 45.420 45.100 0.013 0.000 0.641 190 G HN 1.591 nan 8.290 nan 0.000 0.530 191 A N -1.206 121.584 122.820 -0.049 0.000 2.299 191 A HA 0.827 5.145 4.320 -0.004 0.000 0.332 191 A C 0.657 178.208 177.584 -0.055 0.000 1.131 191 A CA 0.186 52.175 52.037 -0.080 0.000 0.844 191 A CB 1.228 20.126 19.000 -0.171 0.000 1.251 191 A HN 0.942 nan 8.150 nan 0.000 0.486 192 C N 0.379 119.672 119.300 -0.011 0.000 2.345 192 C HA 0.900 5.358 4.460 -0.004 0.000 0.369 192 C C 0.673 175.692 174.990 0.047 0.000 1.273 192 C CA 0.156 59.184 59.018 0.017 0.000 2.310 192 C CB 0.975 28.744 27.740 0.049 0.000 2.219 192 C HN 1.110 nan 8.230 nan 0.000 0.587 193 S N 0.195 115.932 115.700 0.063 0.000 2.543 193 S HA 0.621 5.089 4.470 -0.004 0.000 0.274 193 S C -1.557 173.108 174.600 0.109 0.000 1.149 193 S CA -0.606 57.651 58.200 0.096 0.000 0.866 193 S CB 1.114 64.315 63.200 0.002 0.000 1.111 193 S HN 0.588 nan 8.310 nan 0.000 0.457 194 L N 2.523 123.854 121.223 0.181 0.000 2.294 194 L HA 0.562 4.900 4.340 -0.004 0.000 0.283 194 L C -1.135 175.796 176.870 0.101 0.000 1.015 194 L CA -0.421 54.494 54.840 0.126 0.000 0.831 194 L CB 0.742 42.915 42.059 0.191 0.000 1.217 194 L HN 0.813 nan 8.230 nan 0.000 0.420 195 N N 6.653 125.396 118.700 0.072 0.000 2.558 195 N HA 0.264 5.001 4.740 -0.004 0.000 0.242 195 N C -0.835 174.711 175.510 0.059 0.000 0.979 195 N CA -0.487 52.604 53.050 0.068 0.000 0.931 195 N CB 2.203 40.733 38.487 0.072 0.000 1.122 195 N HN 0.484 nan 8.380 nan 0.000 0.508 196 I N 2.058 122.659 120.570 0.051 0.000 2.371 196 I HA 0.244 4.412 4.170 -0.004 0.000 0.290 196 I C -0.342 175.794 176.117 0.032 0.000 1.028 196 I CA -0.038 61.284 61.300 0.036 0.000 1.345 196 I CB 0.844 38.852 38.000 0.013 0.000 1.407 196 I HN 0.471 nan 8.210 nan 0.000 0.501 197 E N 4.442 124.670 120.200 0.046 0.000 2.246 197 E HA 0.281 4.629 4.350 -0.004 0.000 0.266 197 E C 0.241 176.896 176.600 0.091 0.000 0.880 197 E CA -0.495 55.931 56.400 0.043 0.000 0.762 197 E CB 1.748 31.474 29.700 0.044 0.000 1.180 197 E HN 0.563 nan 8.360 nan 0.000 0.416 198 S N 3.383 119.098 115.700 0.026 0.000 2.461 198 S HA 0.029 4.497 4.470 -0.004 0.000 0.228 198 S C 0.383 175.097 174.600 0.189 0.000 1.005 198 S CA 0.220 58.452 58.200 0.054 0.000 0.942 198 S CB -0.067 63.163 63.200 0.051 0.000 0.776 198 S HN 0.536 nan 8.310 nan 0.000 0.514 199 Q N 0.781 120.605 119.800 0.040 0.000 2.307 199 Q HA 0.349 4.687 4.340 -0.004 0.000 0.262 199 Q C 0.320 176.292 176.000 -0.048 0.000 0.961 199 Q CA -0.578 55.211 55.803 -0.023 0.000 0.882 199 Q CB 1.671 30.219 28.738 -0.316 0.000 1.264 199 Q HN 0.215 nan 8.270 nan 0.000 0.446 200 Q N 1.427 121.136 119.800 -0.152 0.000 2.124 200 Q HA -0.167 4.171 4.340 -0.004 0.000 0.202 200 Q C 1.747 177.675 176.000 -0.119 0.000 0.977 200 Q CA 2.358 57.985 55.803 -0.293 0.000 0.850 200 Q CB 0.021 28.550 28.738 -0.349 0.000 0.901 200 Q HN 0.751 nan 8.270 nan 0.000 0.429 201 S N -0.591 115.067 115.700 -0.070 0.000 2.419 201 S HA -0.109 4.359 4.470 -0.004 0.000 0.233 201 S C 1.750 176.372 174.600 0.038 0.000 1.016 201 S CA 0.662 58.848 58.200 -0.023 0.000 0.974 201 S CB -0.186 63.004 63.200 -0.016 0.000 0.786 201 S HN 0.272 nan 8.310 nan 0.000 0.492 202 R N 1.223 121.733 120.500 0.016 0.000 2.093 202 R HA 0.311 4.649 4.340 -0.004 0.000 0.224 202 R C 2.291 178.639 176.300 0.080 0.000 1.101 202 R CA 0.923 57.065 56.100 0.071 0.000 0.979 202 R CB -1.057 29.227 30.300 -0.027 0.000 0.877 202 R HN 0.506 nan 8.270 nan 0.000 0.441 203 I N 1.375 121.961 120.570 0.026 0.000 2.226 203 I HA -0.262 3.906 4.170 -0.004 0.000 0.245 203 I C 1.484 177.640 176.117 0.064 0.000 1.100 203 I CA 1.399 62.718 61.300 0.033 0.000 1.374 203 I CB -0.410 37.585 38.000 -0.008 0.000 1.057 203 I HN 0.034 nan 8.210 nan 0.000 0.413 204 D N 0.780 121.210 120.400 0.050 0.000 2.123 204 D HA -0.206 4.432 4.640 -0.004 0.000 0.196 204 D C 1.969 178.361 176.300 0.152 0.000 0.992 204 D CA 1.238 55.275 54.000 0.061 0.000 0.833 204 D CB -0.396 40.412 40.800 0.013 0.000 0.954 204 D HN 0.183 nan 8.370 nan 0.000 0.455 205 F N 1.778 121.729 119.950 0.003 0.000 2.102 205 F HA -0.125 4.400 4.527 -0.004 0.000 0.298 205 F C 2.202 178.026 175.800 0.041 0.000 1.105 205 F CA 1.081 59.093 58.000 0.020 0.000 1.239 205 F CB -0.287 38.720 39.000 0.011 0.000 0.991 205 F HN -0.210 nan 8.300 nan 0.000 0.474 206 R N 0.074 120.712 120.500 0.230 0.000 2.120 206 R HA -0.088 4.249 4.340 -0.004 0.000 0.234 206 R C 2.357 178.769 176.300 0.187 0.000 1.123 206 R CA 1.060 57.248 56.100 0.146 0.000 0.975 206 R CB -0.874 29.482 30.300 0.092 0.000 0.866 206 R HN 0.331 nan 8.270 nan 0.000 0.446 207 L N -0.107 121.206 121.223 0.151 0.000 2.072 207 L HA -0.127 4.211 4.340 -0.004 0.000 0.205 207 L C 1.952 178.892 176.870 0.117 0.000 1.079 207 L CA 1.388 56.292 54.840 0.107 0.000 0.752 207 L CB -0.320 41.781 42.059 0.070 0.000 0.906 207 L HN 0.223 nan 8.230 nan 0.000 0.436 208 E N -0.500 119.791 120.200 0.152 0.000 2.153 208 E HA -0.182 4.166 4.350 -0.004 0.000 0.194 208 E C 1.621 178.328 176.600 0.179 0.000 0.988 208 E CA 1.707 58.191 56.400 0.140 0.000 0.811 208 E CB -0.018 29.760 29.700 0.129 0.000 0.746 208 E HN 0.526 nan 8.360 nan 0.000 0.466 209 T N -1.936 112.776 114.554 0.263 0.000 3.163 209 T HA 0.210 4.558 4.350 -0.004 0.000 0.252 209 T C 0.322 175.161 174.700 0.232 0.000 1.056 209 T CA -0.440 61.835 62.100 0.292 0.000 0.947 209 T CB -0.031 69.067 68.868 0.383 0.000 1.016 209 T HN 0.054 nan 8.240 nan 0.000 0.554 210 R N -0.342 120.234 120.500 0.128 0.000 3.322 210 R HA -0.216 4.122 4.340 -0.004 0.000 0.253 210 R C -0.388 175.861 176.300 -0.085 0.000 0.987 210 R CA 0.645 56.749 56.100 0.008 0.000 0.666 210 R CB -2.530 27.732 30.300 -0.064 0.000 1.072 210 R HN 0.529 nan 8.270 nan 0.000 0.447 211 Y N -1.577 118.722 120.300 -0.002 0.000 2.507 211 Y HA 0.247 4.794 4.550 -0.004 0.000 0.263 211 Y C 1.163 177.066 175.900 0.005 0.000 1.093 211 Y CA 0.507 58.604 58.100 -0.005 0.000 1.285 211 Y CB 1.168 39.622 38.460 -0.010 0.000 1.115 211 Y HN 0.133 nan 8.280 nan 0.000 0.533 212 V N -0.128 119.865 119.914 0.132 0.000 2.823 212 V HA 0.245 4.363 4.120 -0.004 0.000 0.312 212 V C -0.184 175.930 176.094 0.033 0.000 1.072 212 V CA -0.574 61.772 62.300 0.078 0.000 0.937 212 V CB 1.898 33.773 31.823 0.085 0.000 1.013 212 V HN 0.091 nan 8.190 nan 0.000 0.430 213 D N 2.857 123.260 120.400 0.005 0.000 2.149 213 D HA 0.077 4.715 4.640 -0.004 0.000 0.206 213 D C 0.410 176.710 176.300 0.000 0.000 0.967 213 D CA 1.115 55.103 54.000 -0.019 0.000 0.848 213 D CB 0.556 41.318 40.800 -0.063 0.000 0.998 213 D HN 0.873 nan 8.370 nan 0.000 0.474 214 E N -0.439 119.771 120.200 0.018 0.000 2.454 214 E HA 0.400 4.748 4.350 -0.004 0.000 0.279 214 E C -1.163 175.458 176.600 0.035 0.000 1.029 214 E CA -0.911 55.506 56.400 0.029 0.000 0.831 214 E CB 1.788 31.515 29.700 0.045 0.000 1.405 214 E HN -0.164 nan 8.360 nan 0.000 0.463 215 Q N 0.937 120.755 119.800 0.030 0.000 2.330 215 Q HA 0.619 4.956 4.340 -0.004 0.000 0.269 215 Q C -1.285 174.730 176.000 0.024 0.000 1.022 215 Q CA -0.653 55.167 55.803 0.028 0.000 0.796 215 Q CB 1.924 30.674 28.738 0.019 0.000 1.271 215 Q HN 0.697 nan 8.270 nan 0.000 0.450 216 A N 1.877 124.710 122.820 0.022 0.000 2.313 216 A HA 0.306 4.623 4.320 -0.004 0.000 0.261 216 A C 0.916 178.509 177.584 0.015 0.000 1.090 216 A CA 0.288 52.329 52.037 0.007 0.000 0.807 216 A CB 0.439 19.433 19.000 -0.009 0.000 1.055 216 A HN 0.934 nan 8.150 nan 0.000 0.492 217 T N -2.619 111.938 114.554 0.005 0.000 3.065 217 T HA 0.346 4.694 4.350 -0.004 0.000 0.252 217 T C -0.004 174.707 174.700 0.018 0.000 1.099 217 T CA 0.844 62.952 62.100 0.014 0.000 1.063 217 T CB -0.684 68.186 68.868 0.004 0.000 0.948 217 T HN 0.919 nan 8.240 nan 0.000 0.506 218 D N -1.357 119.047 120.400 0.007 0.000 2.804 218 D HA 0.246 4.884 4.640 -0.004 0.000 0.309 218 D C 0.422 176.716 176.300 -0.009 0.000 1.311 218 D CA -0.863 53.139 54.000 0.004 0.000 0.765 218 D CB 0.339 41.138 40.800 -0.001 0.000 1.293 218 D HN -0.107 nan 8.370 nan 0.000 0.434 219 L N 0.482 121.700 121.223 -0.009 0.000 2.017 219 L HA -0.035 4.303 4.340 -0.004 0.000 0.208 219 L C 1.332 178.182 176.870 -0.033 0.000 1.073 219 L CA 2.072 56.904 54.840 -0.014 0.000 0.745 219 L CB -0.867 41.191 42.059 -0.003 0.000 0.894 219 L HN 0.511 nan 8.230 nan 0.000 0.432 220 D N -0.630 119.752 120.400 -0.031 0.000 2.123 220 D HA -0.234 4.403 4.640 -0.004 0.000 0.196 220 D C 1.768 178.028 176.300 -0.067 0.000 0.992 220 D CA 1.682 55.656 54.000 -0.044 0.000 0.833 220 D CB -0.140 40.639 40.800 -0.034 0.000 0.954 220 D HN 0.517 nan 8.370 nan 0.000 0.455 221 D N 0.471 120.836 120.400 -0.058 0.000 2.117 221 D HA -0.093 4.545 4.640 -0.004 0.000 0.197 221 D C 1.992 178.233 176.300 -0.098 0.000 0.987 221 D CA 1.552 55.509 54.000 -0.072 0.000 0.829 221 D CB -0.023 40.748 40.800 -0.049 0.000 0.961 221 D HN 0.080 nan 8.370 nan 0.000 0.460 222 A N 0.191 122.961 122.820 -0.084 0.000 1.883 222 A HA -0.128 4.190 4.320 -0.004 0.000 0.217 222 A C 2.411 179.883 177.584 -0.187 0.000 1.186 222 A CA 1.331 53.305 52.037 -0.105 0.000 0.624 222 A CB -0.927 18.031 19.000 -0.070 0.000 0.822 222 A HN 0.386 nan 8.150 nan 0.000 0.444 223 L N -0.581 120.530 121.223 -0.187 0.000 2.141 223 L HA -0.128 4.210 4.340 -0.004 0.000 0.209 223 L C 2.441 179.156 176.870 -0.258 0.000 1.094 223 L CA 0.741 55.425 54.840 -0.260 0.000 0.763 223 L CB -0.503 41.454 42.059 -0.170 0.000 0.908 223 L HN 0.239 nan 8.230 nan 0.000 0.437 224 V N -0.086 119.708 119.914 -0.199 0.000 2.427 224 V HA -0.250 3.868 4.120 -0.004 0.000 0.248 224 V C 2.604 178.527 176.094 -0.284 0.000 1.051 224 V CA 1.672 63.850 62.300 -0.203 0.000 1.048 224 V CB -0.571 31.157 31.823 -0.158 0.000 0.666 224 V HN 0.417 nan 8.190 nan 0.000 0.456 225 R N -0.465 119.849 120.500 -0.311 0.000 2.062 225 R HA -0.041 4.297 4.340 -0.004 0.000 0.229 225 R C 2.286 178.323 176.300 -0.439 0.000 1.128 225 R CA 1.254 57.071 56.100 -0.472 0.000 0.960 225 R CB -0.320 29.798 30.300 -0.304 0.000 0.855 225 R HN 0.329 nan 8.270 nan 0.000 0.432 226 I N 1.057 121.418 120.570 -0.348 0.000 2.208 226 I HA -0.257 3.911 4.170 -0.004 0.000 0.245 226 I C 2.531 178.422 176.117 -0.377 0.000 1.097 226 I CA 1.483 62.533 61.300 -0.417 0.000 1.363 226 I CB -1.243 36.246 38.000 -0.850 0.000 1.051 226 I HN 0.184 nan 8.210 nan 0.000 0.413 227 A N 0.793 123.399 122.820 -0.357 0.000 1.883 227 A HA -0.277 4.041 4.320 -0.004 0.000 0.217 227 A C 2.480 179.950 177.584 -0.189 0.000 1.186 227 A CA 2.179 54.070 52.037 -0.243 0.000 0.624 227 A CB -0.614 18.267 19.000 -0.198 0.000 0.822 227 A HN 0.403 nan 8.150 nan 0.000 0.444 228 K N -1.679 118.569 120.400 -0.254 0.000 1.985 228 K HA -0.194 4.124 4.320 -0.004 0.000 0.210 228 K C 1.931 178.463 176.600 -0.114 0.000 1.047 228 K CA 1.851 57.994 56.287 -0.240 0.000 0.932 228 K CB -0.442 31.807 32.500 -0.419 0.000 0.716 228 K HN 0.425 nan 8.250 nan 0.000 0.439 229 Y N 1.448 121.685 120.300 -0.106 0.000 2.165 229 Y HA -0.225 4.323 4.550 -0.004 0.000 0.286 229 Y C 2.803 178.654 175.900 -0.082 0.000 1.155 229 Y CA 1.748 59.793 58.100 -0.090 0.000 1.164 229 Y CB -1.398 37.003 38.460 -0.098 0.000 0.978 229 Y HN 0.399 nan 8.280 nan 0.000 0.513 230 T N -2.345 112.242 114.554 0.054 0.000 2.777 230 T HA -0.128 4.220 4.350 -0.004 0.000 0.266 230 T C 2.180 176.888 174.700 0.012 0.000 1.040 230 T CA 1.144 63.255 62.100 0.018 0.000 1.141 230 T CB -0.852 68.009 68.868 -0.010 0.000 0.868 230 T HN 0.259 nan 8.240 nan 0.000 0.444 231 A N 1.724 124.541 122.820 -0.006 0.000 2.019 231 A HA -0.045 4.273 4.320 -0.004 0.000 0.219 231 A C 2.135 179.723 177.584 0.008 0.000 1.164 231 A CA 1.399 53.432 52.037 -0.007 0.000 0.644 231 A CB -0.592 18.392 19.000 -0.026 0.000 0.805 231 A HN 0.675 nan 8.150 nan 0.000 0.449 232 E N -1.449 118.768 120.200 0.029 0.000 2.489 232 E HA 0.254 4.602 4.350 -0.004 0.000 0.193 232 E C 1.008 177.621 176.600 0.023 0.000 1.057 232 E CA 0.195 56.617 56.400 0.036 0.000 0.866 232 E CB -0.090 29.656 29.700 0.076 0.000 0.916 232 E HN 0.690 nan 8.360 nan 0.000 0.500 233 G N 2.223 111.033 108.800 0.017 0.000 2.225 233 G HA2 -0.268 3.689 3.960 -0.004 0.000 0.267 233 G HA3 -0.268 3.689 3.960 -0.004 0.000 0.267 233 G C 0.150 175.044 174.900 -0.010 0.000 1.024 233 G CA 0.379 45.480 45.100 0.002 0.000 0.784 233 G HN -0.029 nan 8.290 nan 0.000 0.507 234 K N -0.343 120.052 120.400 -0.009 0.000 2.106 234 K HA 0.787 5.105 4.320 -0.004 0.000 0.246 234 K C 0.247 176.799 176.600 -0.079 0.000 0.987 234 K CA -0.084 56.165 56.287 -0.063 0.000 0.904 234 K CB 1.716 34.144 32.500 -0.120 0.000 1.071 234 K HN 0.716 nan 8.250 nan 0.000 0.453 235 A N 2.818 125.570 122.820 -0.114 0.000 2.536 235 A HA 0.515 4.833 4.320 -0.004 0.000 0.329 235 A C -0.517 176.980 177.584 -0.146 0.000 1.321 235 A CA -0.581 51.399 52.037 -0.096 0.000 0.804 235 A CB -0.291 18.673 19.000 -0.060 0.000 1.126 235 A HN 0.572 nan 8.150 nan 0.000 0.480 236 I N 2.070 122.529 120.570 -0.184 0.000 2.465 236 I HA 0.335 4.502 4.170 -0.004 0.000 0.291 236 I C 0.419 176.480 176.117 -0.093 0.000 1.014 236 I CA -0.591 60.574 61.300 -0.226 0.000 1.093 236 I CB 2.510 40.179 38.000 -0.552 0.000 1.267 236 I HN 0.598 nan 8.210 nan 0.000 0.431 237 S N 6.824 122.490 115.700 -0.057 0.000 2.499 237 S HA 0.718 5.186 4.470 -0.004 0.000 0.279 237 S C -0.602 174.008 174.600 0.017 0.000 1.219 237 S CA -0.628 57.571 58.200 -0.001 0.000 1.062 237 S CB 1.042 64.254 63.200 0.020 0.000 0.978 237 S HN 0.447 nan 8.310 nan 0.000 0.489 238 I N 2.207 122.799 120.570 0.036 0.000 2.465 238 I HA 0.576 4.744 4.170 -0.004 0.000 0.291 238 I C 0.134 176.277 176.117 0.043 0.000 1.014 238 I CA -0.968 60.357 61.300 0.042 0.000 1.093 238 I CB 1.892 39.914 38.000 0.036 0.000 1.267 238 I HN 0.847 nan 8.210 nan 0.000 0.431 239 A N 6.528 129.375 122.820 0.044 0.000 2.306 239 A HA 0.793 5.111 4.320 -0.004 0.000 0.314 239 A C -1.091 176.524 177.584 0.050 0.000 1.164 239 A CA -0.413 51.654 52.037 0.050 0.000 0.822 239 A CB 1.187 20.216 19.000 0.049 0.000 1.130 239 A HN 0.586 nan 8.150 nan 0.000 0.496 240 L N 2.289 123.548 121.223 0.060 0.000 2.372 240 L HA 0.427 4.765 4.340 -0.004 0.000 0.274 240 L C -0.563 176.371 176.870 0.107 0.000 0.988 240 L CA -0.423 54.457 54.840 0.066 0.000 0.833 240 L CB 1.359 43.441 42.059 0.039 0.000 1.236 240 L HN 0.808 nan 8.230 nan 0.000 0.410 241 H N 4.286 123.358 119.070 0.004 0.000 2.955 241 H HA 0.648 5.202 4.556 -0.004 0.000 0.290 241 H C 0.122 175.452 175.328 0.003 0.000 1.047 241 H CA 0.756 56.806 56.048 0.003 0.000 1.484 241 H CB 0.154 29.921 29.762 0.008 0.000 1.501 241 H HN 0.896 nan 8.280 nan 0.000 0.521 242 G N 3.844 112.546 108.800 -0.163 0.000 2.317 242 G HA2 0.027 3.985 3.960 -0.004 0.000 0.293 242 G HA3 0.027 3.985 3.960 -0.004 0.000 0.293 242 G C -1.532 173.292 174.900 -0.127 0.000 1.287 242 G CA -1.025 43.958 45.100 -0.195 0.000 0.850 242 G HN 0.684 nan 8.290 nan 0.000 0.515 243 N N 0.346 118.977 118.700 -0.115 0.000 2.408 243 N HA 0.521 5.259 4.740 -0.004 0.000 0.280 243 N C 1.249 176.675 175.510 -0.140 0.000 1.002 243 N CA 0.274 53.248 53.050 -0.127 0.000 0.907 243 N CB 1.882 40.302 38.487 -0.113 0.000 1.161 243 N HN 0.801 nan 8.380 nan 0.000 0.488 244 A N 3.641 126.346 122.820 -0.191 0.000 1.978 244 A HA -0.094 4.224 4.320 -0.004 0.000 0.220 244 A C 1.868 179.225 177.584 -0.378 0.000 1.170 244 A CA 1.943 53.806 52.037 -0.290 0.000 0.636 244 A CB -0.594 18.192 19.000 -0.356 0.000 0.810 244 A HN 0.742 nan 8.150 nan 0.000 0.448 245 A N -0.854 121.822 122.820 -0.240 0.000 2.168 245 A HA -0.013 4.304 4.320 -0.004 0.000 0.215 245 A C 1.802 179.351 177.584 -0.058 0.000 1.152 245 A CA 1.415 53.398 52.037 -0.090 0.000 0.716 245 A CB -0.250 18.798 19.000 0.081 0.000 0.794 245 A HN 0.666 nan 8.150 nan 0.000 0.465 246 E N -0.758 119.399 120.200 -0.072 0.000 2.175 246 E HA 0.128 4.476 4.350 -0.004 0.000 0.195 246 E C 1.680 178.260 176.600 -0.032 0.000 0.934 246 E CA 0.344 56.721 56.400 -0.038 0.000 0.870 246 E CB -0.035 29.646 29.700 -0.032 0.000 0.838 246 E HN 0.601 nan 8.360 nan 0.000 0.474 247 I N 1.500 122.044 120.570 -0.043 0.000 2.233 247 I HA -0.223 3.945 4.170 -0.004 0.000 0.243 247 I C 2.287 178.425 176.117 0.035 0.000 1.093 247 I CA 0.782 62.078 61.300 -0.006 0.000 1.380 247 I CB -0.118 37.877 38.000 -0.008 0.000 1.067 247 I HN 0.130 nan 8.210 nan 0.000 0.413 248 L N 0.654 121.886 121.223 0.016 0.000 2.042 248 L HA -0.140 4.198 4.340 -0.004 0.000 0.210 248 L C -0.138 176.770 176.870 0.063 0.000 1.076 248 L CA 2.173 57.094 54.840 0.134 0.000 0.749 248 L CB -2.364 39.766 42.059 0.118 0.000 0.893 248 L HN 0.199 nan 8.230 nan 0.000 0.432 249 P HA -0.135 nan 4.420 nan 0.000 0.221 249 P C 1.367 178.643 177.300 -0.040 0.000 1.150 249 P CA 0.901 63.965 63.100 -0.059 0.000 0.800 249 P CB 0.181 31.860 31.700 -0.035 0.000 0.787 250 E N 0.152 120.353 120.200 0.002 0.000 2.072 250 E HA -0.108 4.240 4.350 -0.004 0.000 0.190 250 E C 1.832 178.459 176.600 0.046 0.000 0.982 250 E CA 1.135 57.545 56.400 0.016 0.000 0.803 250 E CB -1.264 28.448 29.700 0.021 0.000 0.755 250 E HN 0.107 nan 8.360 nan 0.000 0.453 251 L N -0.252 121.036 121.223 0.109 0.000 2.131 251 L HA -0.125 4.213 4.340 -0.004 0.000 0.210 251 L C 2.357 179.335 176.870 0.180 0.000 1.092 251 L CA 0.647 55.608 54.840 0.202 0.000 0.759 251 L CB -0.292 41.978 42.059 0.352 0.000 0.903 251 L HN 0.099 nan 8.230 nan 0.000 0.435 252 V N -0.128 119.785 119.914 -0.001 0.000 2.358 252 V HA -0.260 3.858 4.120 -0.004 0.000 0.246 252 V C 2.440 178.487 176.094 -0.079 0.000 1.047 252 V CA 1.640 63.810 62.300 -0.217 0.000 1.035 252 V CB -0.431 31.103 31.823 -0.482 0.000 0.658 252 V HN 0.417 nan 8.190 nan 0.000 0.452 253 K N 0.014 120.386 120.400 -0.048 0.000 2.097 253 K HA -0.142 4.175 4.320 -0.004 0.000 0.206 253 K C 2.207 178.810 176.600 0.006 0.000 1.049 253 K CA 1.353 57.627 56.287 -0.022 0.000 0.933 253 K CB -0.232 32.259 32.500 -0.014 0.000 0.717 253 K HN 0.408 nan 8.250 nan 0.000 0.442 254 R N -0.337 120.182 120.500 0.031 0.000 2.307 254 R HA -0.003 4.335 4.340 -0.004 0.000 0.199 254 R C 1.038 177.375 176.300 0.061 0.000 1.000 254 R CA 0.624 56.752 56.100 0.046 0.000 1.023 254 R CB 0.112 30.448 30.300 0.060 0.000 0.908 254 R HN 0.402 nan 8.270 nan 0.000 0.473 255 G N 1.047 109.889 108.800 0.070 0.000 2.147 255 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.244 255 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.244 255 G C 0.191 175.175 174.900 0.140 0.000 1.005 255 G CA 0.059 45.211 45.100 0.086 0.000 0.713 255 G HN 0.148 nan 8.290 nan 0.000 0.515 256 V N 0.083 120.114 119.914 0.195 0.000 2.637 256 V HA 0.467 4.585 4.120 -0.004 0.000 0.296 256 V C 0.962 177.224 176.094 0.281 0.000 1.046 256 V CA 0.362 62.810 62.300 0.247 0.000 1.066 256 V CB 1.452 33.447 31.823 0.287 0.000 0.968 256 V HN 0.481 nan 8.190 nan 0.000 0.483 257 R N 6.326 126.954 120.500 0.214 0.000 2.363 257 R HA 0.461 4.798 4.340 -0.004 0.000 0.297 257 R C -2.754 173.433 176.300 -0.188 0.000 1.208 257 R CA -1.721 54.417 56.100 0.063 0.000 1.121 257 R CB 0.938 31.286 30.300 0.079 0.000 1.124 257 R HN 0.442 nan 8.270 nan 0.000 0.561 258 P HA 0.139 nan 4.420 nan 0.000 0.273 258 P C -0.318 176.412 177.300 -0.949 0.000 1.250 258 P CA -0.261 61.897 63.100 -1.570 0.000 0.793 258 P CB 0.829 31.554 31.700 -1.624 0.000 1.011 259 D N -0.536 119.265 120.400 -0.999 0.000 2.346 259 D HA 0.103 4.741 4.640 -0.004 0.000 0.206 259 D C 0.693 176.828 176.300 -0.275 0.000 1.001 259 D CA 1.057 54.763 54.000 -0.491 0.000 0.871 259 D CB 0.222 40.684 40.800 -0.564 0.000 0.943 259 D HN 0.408 nan 8.370 nan 0.000 0.518 260 M N -1.323 118.021 119.600 -0.427 0.000 2.449 260 M HA 0.400 4.878 4.480 -0.004 0.000 0.291 260 M C -2.234 173.825 176.300 -0.402 0.000 1.148 260 M CA -0.733 54.410 55.300 -0.262 0.000 0.925 260 M CB 2.426 35.006 32.600 -0.034 0.000 1.767 260 M HN -0.408 nan 8.290 nan 0.000 0.503 261 V N 1.611 121.295 119.914 -0.383 0.000 2.680 261 V HA 0.959 5.077 4.120 -0.004 0.000 0.309 261 V C -0.302 175.451 176.094 -0.567 0.000 1.052 261 V CA -0.098 61.928 62.300 -0.456 0.000 0.908 261 V CB 2.078 33.626 31.823 -0.458 0.000 1.001 261 V HN 1.043 nan 8.190 nan 0.000 0.431 262 T N 2.291 116.558 114.554 -0.477 0.000 2.661 262 T HA 0.514 4.862 4.350 -0.004 0.000 0.305 262 T C -2.363 172.232 174.700 -0.175 0.000 1.441 262 T CA -0.368 61.413 62.100 -0.532 0.000 0.999 262 T CB 1.970 70.250 68.868 -0.980 0.000 1.650 262 T HN 0.906 nan 8.240 nan 0.000 0.489 263 D N -0.037 120.331 120.400 -0.053 0.000 2.837 263 D HA 0.466 5.104 4.640 -0.004 0.000 0.220 263 D C -1.084 175.312 176.300 0.159 0.000 1.236 263 D CA -0.224 53.830 54.000 0.089 0.000 0.838 263 D CB 1.902 42.749 40.800 0.078 0.000 1.647 263 D HN 0.416 nan 8.370 nan 0.000 0.486 264 Q N 2.060 121.973 119.800 0.188 0.000 2.141 264 Q HA 0.235 4.572 4.340 -0.004 0.000 0.295 264 Q C -0.721 175.398 176.000 0.198 0.000 0.870 264 Q CA -0.417 55.510 55.803 0.206 0.000 1.096 264 Q CB 0.600 29.483 28.738 0.242 0.000 1.288 264 Q HN 0.669 nan 8.270 nan 0.000 0.418 265 T N -2.763 111.928 114.554 0.227 0.000 2.788 265 T HA 0.259 4.607 4.350 -0.004 0.000 0.287 265 T C 0.668 175.546 174.700 0.297 0.000 1.007 265 T CA -0.524 61.721 62.100 0.242 0.000 1.005 265 T CB 1.533 70.578 68.868 0.296 0.000 1.012 265 T HN 0.005 nan 8.240 nan 0.000 0.530 266 S N 0.940 116.830 115.700 0.316 0.000 3.697 266 S HA 0.373 4.841 4.470 -0.004 0.000 0.207 266 S C 1.656 176.394 174.600 0.230 0.000 1.459 266 S CA -0.323 58.103 58.200 0.376 0.000 1.122 266 S CB -1.061 62.357 63.200 0.363 0.000 1.311 266 S HN 0.819 nan 8.310 nan 0.000 0.487 267 A N 1.873 124.854 122.820 0.268 0.000 2.121 267 A HA -0.131 4.187 4.320 -0.004 0.000 0.218 267 A C 1.892 179.469 177.584 -0.012 0.000 1.154 267 A CA 1.072 53.161 52.037 0.086 0.000 0.679 267 A CB -0.641 18.347 19.000 -0.020 0.000 0.795 267 A HN 0.881 nan 8.150 nan 0.000 0.458 268 H N -1.367 117.758 119.070 0.091 0.000 2.518 268 H HA -0.058 4.496 4.556 -0.004 0.000 0.289 268 H C -0.618 174.826 175.328 0.194 0.000 1.051 268 H CA 1.358 57.487 56.048 0.135 0.000 1.280 268 H CB -0.081 29.803 29.762 0.203 0.000 1.380 268 H HN 0.374 nan 8.280 nan 0.000 0.566 269 D N 0.788 120.754 120.400 -0.724 0.000 2.378 269 D HA 0.233 4.871 4.640 -0.004 0.000 0.265 269 D C -2.020 174.005 176.300 -0.458 0.000 1.229 269 D CA -2.455 51.061 54.000 -0.806 0.000 0.914 269 D CB 1.572 41.647 40.800 -1.207 0.000 1.140 269 D HN -0.043 nan 8.370 nan 0.000 0.516 270 P HA -0.160 nan 4.420 nan 0.000 0.216 270 P C 1.556 178.809 177.300 -0.077 0.000 1.150 270 P CA 0.488 63.511 63.100 -0.129 0.000 0.843 270 P CB 0.398 32.037 31.700 -0.101 0.000 0.787 271 L N -0.851 120.238 121.223 -0.224 0.000 2.056 271 L HA -0.061 4.277 4.340 -0.004 0.000 0.207 271 L C 1.470 178.130 176.870 -0.350 0.000 1.078 271 L CA 2.041 56.738 54.840 -0.239 0.000 0.749 271 L CB -0.793 41.104 42.059 -0.271 0.000 0.901 271 L HN -0.061 nan 8.230 nan 0.000 0.433 272 N N -1.565 116.949 118.700 -0.310 0.000 2.273 272 N HA 0.157 4.895 4.740 -0.004 0.000 0.192 272 N C 1.390 176.967 175.510 0.111 0.000 1.132 272 N CA 0.876 53.781 53.050 -0.242 0.000 0.887 272 N CB 0.498 38.859 38.487 -0.210 0.000 1.048 272 N HN 0.406 nan 8.380 nan 0.000 0.490 273 G N -0.908 107.970 108.800 0.129 0.000 3.192 273 G HA2 0.089 4.047 3.960 -0.004 0.000 0.239 273 G HA3 0.089 4.047 3.960 -0.004 0.000 0.239 273 G C -0.615 174.506 174.900 0.370 0.000 1.084 273 G CA 0.060 45.343 45.100 0.305 0.000 0.784 273 G HN 0.188 nan 8.290 nan 0.000 0.540 274 Y N 0.366 120.721 120.300 0.093 0.000 2.354 274 Y HA 0.589 5.137 4.550 -0.004 0.000 0.330 274 Y C -1.181 174.382 175.900 -0.562 0.000 1.011 274 Y CA -1.318 56.731 58.100 -0.086 0.000 1.099 274 Y CB 1.887 40.298 38.460 -0.081 0.000 1.179 274 Y HN -0.066 nan 8.280 nan 0.000 0.442 275 L N 9.418 130.159 121.223 -0.804 0.000 2.281 275 L HA 0.560 4.898 4.340 -0.004 0.000 0.285 275 L C -2.553 173.918 176.870 -0.665 0.000 1.074 275 L CA -1.931 52.344 54.840 -0.941 0.000 0.817 275 L CB 0.571 42.376 42.059 -0.423 0.000 1.168 275 L HN 0.452 nan 8.230 nan 0.000 0.434 276 P HA 0.142 nan 4.420 nan 0.000 0.271 276 P C -1.012 176.078 177.300 -0.350 0.000 1.218 276 P CA -0.250 62.458 63.100 -0.654 0.000 0.780 276 P CB 0.608 31.392 31.700 -1.526 0.000 0.901 277 A N 3.015 125.767 122.820 -0.113 0.000 2.567 277 A HA 0.384 4.701 4.320 -0.004 0.000 0.240 277 A C 1.600 179.278 177.584 0.158 0.000 1.053 277 A CA 0.956 52.999 52.037 0.010 0.000 0.755 277 A CB -1.487 17.533 19.000 0.033 0.000 0.978 277 A HN 0.874 nan 8.150 nan 0.000 0.507 278 G N 0.981 109.870 108.800 0.149 0.000 2.225 278 G HA2 -0.242 3.716 3.960 -0.004 0.000 0.254 278 G HA3 -0.242 3.716 3.960 -0.004 0.000 0.254 278 G C -0.019 175.053 174.900 0.286 0.000 0.988 278 G CA 0.376 45.595 45.100 0.199 0.000 0.625 278 G HN 0.791 nan 8.290 nan 0.000 0.527 279 W N 1.794 123.072 121.300 -0.037 0.000 2.283 279 W HA 0.652 5.310 4.660 -0.004 0.000 0.341 279 W C 1.056 177.569 176.519 -0.009 0.000 1.206 279 W CA 0.057 57.386 57.345 -0.026 0.000 1.294 279 W CB 0.467 29.896 29.460 -0.051 0.000 1.154 279 W HN 0.420 nan 8.180 nan 0.000 0.613 280 T N -1.477 113.232 114.554 0.258 0.000 2.934 280 T HA 0.103 4.451 4.350 -0.004 0.000 0.283 280 T C 0.600 175.478 174.700 0.297 0.000 1.005 280 T CA -0.653 61.580 62.100 0.222 0.000 1.041 280 T CB 1.224 70.188 68.868 0.161 0.000 1.042 280 T HN 0.635 nan 8.240 nan 0.000 0.505 281 W N 1.160 122.556 121.300 0.161 0.000 2.392 281 W HA -0.106 4.552 4.660 -0.004 0.000 0.279 281 W C 1.164 177.828 176.519 0.241 0.000 1.225 281 W CA 1.467 58.941 57.345 0.215 0.000 1.233 281 W CB -0.045 29.515 29.460 0.167 0.000 1.122 281 W HN 0.869 nan 8.180 nan 0.000 0.561 282 E N 0.008 120.372 120.200 0.273 0.000 2.107 282 E HA -0.210 4.138 4.350 -0.004 0.000 0.191 282 E C 2.125 178.776 176.600 0.085 0.000 0.982 282 E CA 1.458 57.953 56.400 0.159 0.000 0.809 282 E CB -0.669 29.117 29.700 0.144 0.000 0.756 282 E HN 0.353 nan 8.360 nan 0.000 0.459 283 Q N -0.617 119.247 119.800 0.106 0.000 2.119 283 Q HA -0.157 4.180 4.340 -0.004 0.000 0.201 283 Q C 1.850 177.953 176.000 0.172 0.000 0.972 283 Q CA 1.281 57.117 55.803 0.056 0.000 0.847 283 Q CB -0.244 28.471 28.738 -0.038 0.000 0.903 283 Q HN 0.442 nan 8.270 nan 0.000 0.433 284 Y N 1.028 121.391 120.300 0.105 0.000 2.128 284 Y HA -0.264 4.284 4.550 -0.004 0.000 0.284 284 Y C 2.270 178.085 175.900 -0.142 0.000 1.154 284 Y CA 0.995 59.121 58.100 0.043 0.000 1.149 284 Y CB 0.261 38.508 38.460 -0.354 0.000 0.976 284 Y HN -0.035 nan 8.280 nan 0.000 0.505 285 R N 0.640 120.967 120.500 -0.288 0.000 2.092 285 R HA -0.130 4.208 4.340 -0.004 0.000 0.231 285 R C 1.640 177.841 176.300 -0.166 0.000 1.119 285 R CA 1.503 57.413 56.100 -0.317 0.000 0.970 285 R CB -0.799 29.398 30.300 -0.171 0.000 0.864 285 R HN 0.509 nan 8.270 nan 0.000 0.440 286 D N 0.175 120.529 120.400 -0.077 0.000 2.084 286 D HA -0.084 4.554 4.640 -0.004 0.000 0.196 286 D C 2.047 178.321 176.300 -0.044 0.000 0.985 286 D CA 0.967 54.938 54.000 -0.050 0.000 0.826 286 D CB -0.176 40.605 40.800 -0.031 0.000 0.978 286 D HN 0.139 nan 8.370 nan 0.000 0.456 287 R N 0.755 121.249 120.500 -0.011 0.000 2.120 287 R HA -0.029 4.309 4.340 -0.004 0.000 0.234 287 R C 2.255 178.561 176.300 0.010 0.000 1.123 287 R CA 1.026 57.143 56.100 0.028 0.000 0.975 287 R CB -0.258 30.116 30.300 0.122 0.000 0.866 287 R HN 0.084 nan 8.270 nan 0.000 0.446 288 A N 1.048 123.822 122.820 -0.077 0.000 2.032 288 A HA -0.251 4.067 4.320 -0.004 0.000 0.221 288 A C 1.872 179.401 177.584 -0.091 0.000 1.165 288 A CA 1.458 53.403 52.037 -0.153 0.000 0.645 288 A CB -0.281 18.504 19.000 -0.357 0.000 0.807 288 A HN 0.400 nan 8.150 nan 0.000 0.453 289 Q N -1.919 117.840 119.800 -0.069 0.000 2.354 289 Q HA -0.004 4.333 4.340 -0.004 0.000 0.203 289 Q C 1.872 177.860 176.000 -0.020 0.000 0.933 289 Q CA 1.252 57.031 55.803 -0.041 0.000 0.901 289 Q CB 0.053 28.768 28.738 -0.038 0.000 1.007 289 Q HN 0.626 nan 8.270 nan 0.000 0.495 290 T N 1.636 116.182 114.554 -0.014 0.000 2.739 290 T HA -0.061 4.287 4.350 -0.004 0.000 0.249 290 T C 0.444 175.150 174.700 0.010 0.000 1.050 290 T CA 0.921 63.019 62.100 -0.003 0.000 1.165 290 T CB 0.058 68.923 68.868 -0.006 0.000 0.872 290 T HN 0.351 nan 8.240 nan 0.000 0.411 291 E N 1.734 121.949 120.200 0.025 0.000 3.312 291 E HA 0.216 4.564 4.350 -0.004 0.000 0.215 291 E C -2.184 174.446 176.600 0.049 0.000 1.160 291 E CA -1.686 54.739 56.400 0.042 0.000 1.267 291 E CB 1.033 30.768 29.700 0.058 0.000 1.361 291 E HN 0.289 nan 8.360 nan 0.000 0.433 292 P HA -0.326 nan 4.420 nan 0.000 0.216 292 P C 1.395 178.710 177.300 0.026 0.000 1.157 292 P CA 1.976 65.081 63.100 0.008 0.000 0.880 292 P CB 0.250 31.951 31.700 0.001 0.000 0.791 293 A N 0.235 123.078 122.820 0.038 0.000 1.972 293 A HA -0.065 4.253 4.320 -0.004 0.000 0.219 293 A C 2.506 180.122 177.584 0.053 0.000 1.169 293 A CA 2.278 54.342 52.037 0.044 0.000 0.635 293 A CB -1.464 17.563 19.000 0.046 0.000 0.810 293 A HN 0.273 nan 8.150 nan 0.000 0.446 294 A N -0.744 122.119 122.820 0.072 0.000 1.929 294 A HA 0.109 4.427 4.320 -0.004 0.000 0.216 294 A C 2.195 179.861 177.584 0.137 0.000 1.176 294 A CA 1.477 53.577 52.037 0.106 0.000 0.628 294 A CB -0.732 18.343 19.000 0.124 0.000 0.816 294 A HN 0.331 nan 8.150 nan 0.000 0.444 295 V N -0.268 119.727 119.914 0.135 0.000 2.295 295 V HA -0.233 3.885 4.120 -0.004 0.000 0.246 295 V C 2.587 178.675 176.094 -0.010 0.000 1.049 295 V CA 1.982 64.345 62.300 0.105 0.000 1.024 295 V CB -0.823 31.051 31.823 0.084 0.000 0.648 295 V HN 0.361 nan 8.190 nan 0.000 0.447 296 V N -0.355 119.559 119.914 -0.001 0.000 2.252 296 V HA -0.302 3.816 4.120 -0.004 0.000 0.249 296 V C 2.645 178.722 176.094 -0.029 0.000 1.056 296 V CA 2.032 64.320 62.300 -0.021 0.000 1.022 296 V CB -0.733 31.090 31.823 -0.001 0.000 0.641 296 V HN 0.437 nan 8.190 nan 0.000 0.445 297 K N -0.034 120.365 120.400 -0.002 0.000 2.063 297 K HA -0.139 4.179 4.320 -0.004 0.000 0.208 297 K C 2.271 178.854 176.600 -0.029 0.000 1.048 297 K CA 1.754 58.040 56.287 -0.001 0.000 0.928 297 K CB -0.745 31.773 32.500 0.030 0.000 0.713 297 K HN 0.495 nan 8.250 nan 0.000 0.442 298 A N 0.919 123.712 122.820 -0.046 0.000 1.902 298 A HA -0.083 4.235 4.320 -0.004 0.000 0.217 298 A C 2.364 179.823 177.584 -0.209 0.000 1.181 298 A CA 2.032 54.000 52.037 -0.116 0.000 0.623 298 A CB -0.554 18.332 19.000 -0.189 0.000 0.818 298 A HN 0.326 nan 8.150 nan 0.000 0.443 299 A N 0.039 122.726 122.820 -0.221 0.000 1.877 299 A HA -0.177 4.141 4.320 -0.004 0.000 0.216 299 A C 2.108 179.586 177.584 -0.177 0.000 1.186 299 A CA 1.829 53.777 52.037 -0.148 0.000 0.620 299 A CB -0.437 18.517 19.000 -0.076 0.000 0.822 299 A HN 0.545 nan 8.150 nan 0.000 0.443 300 K N -0.514 119.792 120.400 -0.156 0.000 2.148 300 K HA -0.120 4.197 4.320 -0.004 0.000 0.204 300 K C 2.228 178.754 176.600 -0.123 0.000 1.050 300 K CA 1.353 57.540 56.287 -0.167 0.000 0.942 300 K CB -0.165 32.277 32.500 -0.096 0.000 0.724 300 K HN 0.613 nan 8.250 nan 0.000 0.446 301 Q N 0.191 119.946 119.800 -0.075 0.000 2.167 301 Q HA -0.070 4.268 4.340 -0.004 0.000 0.202 301 Q C 2.079 178.066 176.000 -0.022 0.000 0.970 301 Q CA 1.207 56.989 55.803 -0.035 0.000 0.855 301 Q CB 0.082 28.815 28.738 -0.008 0.000 0.911 301 Q HN 0.179 nan 8.270 nan 0.000 0.438 302 S N 0.636 116.324 115.700 -0.020 0.000 2.387 302 S HA -0.061 4.406 4.470 -0.004 0.000 0.226 302 S C 1.889 176.533 174.600 0.072 0.000 1.026 302 S CA 0.892 59.135 58.200 0.072 0.000 0.972 302 S CB -0.068 63.244 63.200 0.186 0.000 0.814 302 S HN 0.311 nan 8.310 nan 0.000 0.477 303 M N 1.171 120.669 119.600 -0.170 0.000 2.149 303 M HA -0.128 4.349 4.480 -0.004 0.000 0.261 303 M C 2.415 178.663 176.300 -0.087 0.000 1.064 303 M CA 1.381 56.507 55.300 -0.291 0.000 1.102 303 M CB -0.508 31.771 32.600 -0.534 0.000 1.369 303 M HN 0.411 nan 8.290 nan 0.000 0.408 304 A N -0.223 122.561 122.820 -0.060 0.000 1.877 304 A HA -0.110 4.208 4.320 -0.004 0.000 0.216 304 A C 2.184 179.786 177.584 0.029 0.000 1.186 304 A CA 1.682 53.708 52.037 -0.019 0.000 0.620 304 A CB -0.962 18.029 19.000 -0.016 0.000 0.822 304 A HN 0.297 nan 8.150 nan 0.000 0.443 305 V N -0.455 119.489 119.914 0.049 0.000 2.343 305 V HA -0.292 3.826 4.120 -0.004 0.000 0.247 305 V C 2.405 178.571 176.094 0.121 0.000 1.051 305 V CA 2.314 64.653 62.300 0.064 0.000 1.036 305 V CB -1.107 30.749 31.823 0.055 0.000 0.654 305 V HN 0.840 nan 8.190 nan 0.000 0.451 306 H N -0.374 118.722 119.070 0.043 0.000 2.293 306 H HA -0.149 4.405 4.556 -0.004 0.000 0.300 306 H C 2.260 177.626 175.328 0.062 0.000 1.082 306 H CA 1.801 57.896 56.048 0.078 0.000 1.308 306 H CB 0.178 30.030 29.762 0.151 0.000 1.375 306 H HN 0.223 nan 8.280 nan 0.000 0.495 307 V N 0.802 120.806 119.914 0.150 0.000 2.515 307 V HA -0.210 3.908 4.120 -0.004 0.000 0.250 307 V C 2.410 178.588 176.094 0.140 0.000 1.058 307 V CA 1.884 64.257 62.300 0.123 0.000 1.064 307 V CB -0.439 31.422 31.823 0.064 0.000 0.675 307 V HN 0.437 nan 8.190 nan 0.000 0.461 308 Q N 0.691 120.544 119.800 0.089 0.000 2.224 308 Q HA -0.072 4.266 4.340 -0.004 0.000 0.203 308 Q C 2.063 178.063 176.000 0.000 0.000 0.970 308 Q CA 1.897 57.729 55.803 0.048 0.000 0.865 308 Q CB -0.440 28.313 28.738 0.025 0.000 0.922 308 Q HN 0.592 nan 8.270 nan 0.000 0.445 309 A N -0.084 122.738 122.820 0.004 0.000 1.897 309 A HA -0.096 4.222 4.320 -0.004 0.000 0.215 309 A C 2.071 179.579 177.584 -0.126 0.000 1.181 309 A CA 1.428 53.390 52.037 -0.125 0.000 0.620 309 A CB -0.453 18.521 19.000 -0.044 0.000 0.821 309 A HN 0.475 nan 8.150 nan 0.000 0.443 310 M N -0.575 119.063 119.600 0.063 0.000 2.159 310 M HA -0.094 4.384 4.480 -0.004 0.000 0.263 310 M C 2.070 178.334 176.300 -0.060 0.000 1.063 310 M CA 1.293 56.602 55.300 0.015 0.000 1.110 310 M CB -0.520 31.945 32.600 -0.225 0.000 1.374 310 M HN 0.354 nan 8.290 nan 0.000 0.411 311 L N -0.084 121.159 121.223 0.033 0.000 2.093 311 L HA -0.224 4.114 4.340 -0.004 0.000 0.208 311 L C 1.971 178.853 176.870 0.020 0.000 1.085 311 L CA 0.917 55.816 54.840 0.098 0.000 0.755 311 L CB -0.695 41.452 42.059 0.147 0.000 0.904 311 L HN 0.278 nan 8.230 nan 0.000 0.435 312 D N -0.244 120.112 120.400 -0.072 0.000 2.117 312 D HA -0.168 4.470 4.640 -0.004 0.000 0.198 312 D C 2.081 178.311 176.300 -0.116 0.000 0.982 312 D CA 1.282 55.201 54.000 -0.135 0.000 0.828 312 D CB -0.173 40.474 40.800 -0.256 0.000 0.967 312 D HN 0.155 nan 8.370 nan 0.000 0.464 313 F N 1.228 121.144 119.950 -0.057 0.000 2.134 313 F HA -0.114 4.411 4.527 -0.004 0.000 0.299 313 F C 2.616 178.366 175.800 -0.083 0.000 1.097 313 F CA 0.850 58.799 58.000 -0.085 0.000 1.264 313 F CB -0.703 38.215 39.000 -0.138 0.000 1.001 313 F HN -0.015 nan 8.300 nan 0.000 0.479 314 Q N 0.663 120.525 119.800 0.104 0.000 2.124 314 Q HA -0.200 4.137 4.340 -0.004 0.000 0.202 314 Q C 2.053 178.087 176.000 0.056 0.000 0.977 314 Q CA 1.465 57.301 55.803 0.055 0.000 0.850 314 Q CB -0.071 28.705 28.738 0.064 0.000 0.901 314 Q HN 0.340 nan 8.270 nan 0.000 0.429 315 K N -0.098 120.332 120.400 0.050 0.000 2.211 315 K HA -0.145 4.173 4.320 -0.004 0.000 0.204 315 K C 1.835 178.457 176.600 0.036 0.000 1.047 315 K CA 0.957 57.267 56.287 0.038 0.000 0.935 315 K CB 0.082 32.595 32.500 0.021 0.000 0.728 315 K HN 0.332 nan 8.250 nan 0.000 0.452 316 Q N -0.626 119.202 119.800 0.047 0.000 2.444 316 Q HA 0.013 4.351 4.340 -0.004 0.000 0.206 316 Q C 1.162 177.188 176.000 0.043 0.000 0.948 316 Q CA 0.902 56.736 55.803 0.053 0.000 0.946 316 Q CB 0.790 29.581 28.738 0.088 0.000 1.027 316 Q HN 0.575 nan 8.270 nan 0.000 0.513 317 G N 0.948 109.768 108.800 0.033 0.000 2.176 317 G HA2 -0.268 3.690 3.960 -0.004 0.000 0.232 317 G HA3 -0.268 3.690 3.960 -0.004 0.000 0.232 317 G C 0.299 175.186 174.900 -0.023 0.000 0.986 317 G CA 0.238 45.344 45.100 0.010 0.000 0.643 317 G HN 0.387 nan 8.290 nan 0.000 0.522 318 V N -0.940 118.964 119.914 -0.017 0.000 2.508 318 V HA 0.678 4.795 4.120 -0.004 0.000 0.281 318 V C -1.718 174.307 176.094 -0.115 0.000 1.041 318 V CA -2.238 60.018 62.300 -0.073 0.000 1.016 318 V CB 1.048 32.800 31.823 -0.117 0.000 0.984 318 V HN 0.042 nan 8.190 nan 0.000 0.478 319 P HA 0.239 nan 4.420 nan 0.000 0.263 319 P C -0.367 176.919 177.300 -0.023 0.000 1.195 319 P CA 0.678 63.642 63.100 -0.226 0.000 0.762 319 P CB 0.376 31.788 31.700 -0.481 0.000 0.799 320 T N 4.282 118.871 114.554 0.058 0.000 2.886 320 T HA 0.743 5.091 4.350 -0.004 0.000 0.292 320 T C -0.688 174.131 174.700 0.198 0.000 1.012 320 T CA -0.326 61.730 62.100 -0.074 0.000 0.982 320 T CB 0.638 69.314 68.868 -0.322 0.000 1.018 320 T HN 0.249 nan 8.240 nan 0.000 0.451 321 F N -0.316 119.679 119.950 0.074 0.000 2.654 321 F HA 0.660 5.185 4.527 -0.004 0.000 0.308 321 F C -1.087 174.967 175.800 0.423 0.000 1.108 321 F CA -1.316 56.906 58.000 0.371 0.000 0.957 321 F CB 1.086 40.346 39.000 0.434 0.000 1.309 321 F HN 0.365 nan 8.300 nan 0.000 0.446 322 D N 1.395 122.255 120.400 0.767 0.000 2.277 322 D HA 0.072 4.710 4.640 -0.004 0.000 0.249 322 D C -1.100 175.607 176.300 0.680 0.000 1.134 322 D CA 0.039 54.383 54.000 0.573 0.000 0.863 322 D CB 0.999 42.015 40.800 0.360 0.000 1.143 322 D HN 0.823 nan 8.370 nan 0.000 0.458 323 Y N 2.735 123.218 120.300 0.305 0.000 2.867 323 Y HA 0.296 4.844 4.550 -0.003 0.000 0.351 323 Y C 1.305 177.242 175.900 0.061 0.000 1.046 323 Y CA -0.011 58.176 58.100 0.146 0.000 1.520 323 Y CB -0.121 38.336 38.460 -0.005 0.000 1.337 323 Y HN 0.728 nan 8.280 nan 0.000 0.525 324 G N 1.741 110.690 108.800 0.247 0.000 2.160 324 G HA2 -0.376 3.581 3.960 -0.004 0.000 0.244 324 G HA3 -0.376 3.581 3.960 -0.004 0.000 0.244 324 G C 0.281 175.240 174.900 0.099 0.000 1.022 324 G CA 0.556 45.768 45.100 0.188 0.000 0.741 324 G HN 0.649 nan 8.290 nan 0.000 0.508 325 N N -0.006 118.763 118.700 0.115 0.000 2.203 325 N HA 0.143 4.881 4.740 -0.004 0.000 0.207 325 N C 0.761 176.340 175.510 0.115 0.000 1.130 325 N CA -0.016 53.120 53.050 0.144 0.000 0.861 325 N CB -0.153 38.439 38.487 0.175 0.000 1.005 325 N HN 0.331 nan 8.380 nan 0.000 0.507 326 N N -0.050 118.680 118.700 0.051 0.000 2.741 326 N HA -0.202 4.536 4.740 -0.004 0.000 0.250 326 N C 0.335 175.769 175.510 -0.126 0.000 1.115 326 N CA 0.663 53.673 53.050 -0.066 0.000 0.724 326 N CB -1.655 36.739 38.487 -0.154 0.000 1.090 326 N HN 0.603 nan 8.380 nan 0.000 0.558 327 I N -0.421 120.090 120.570 -0.099 0.000 2.394 327 I HA -0.185 3.983 4.170 -0.004 0.000 0.251 327 I C 2.140 178.113 176.117 -0.240 0.000 1.136 327 I CA 1.017 62.215 61.300 -0.169 0.000 1.425 327 I CB 0.022 37.927 38.000 -0.159 0.000 1.079 327 I HN 0.253 nan 8.210 nan 0.000 0.425 328 R N 0.067 120.361 120.500 -0.343 0.000 2.073 328 R HA -0.250 4.088 4.340 -0.004 0.000 0.234 328 R C 2.288 178.285 176.300 -0.505 0.000 1.134 328 R CA 1.795 57.519 56.100 -0.626 0.000 0.952 328 R CB -0.434 29.078 30.300 -1.314 0.000 0.850 328 R HN 0.334 nan 8.270 nan 0.000 0.433 329 Q N 0.379 119.985 119.800 -0.323 0.000 2.096 329 Q HA -0.152 4.186 4.340 -0.004 0.000 0.204 329 Q C 1.941 177.912 176.000 -0.047 0.000 0.982 329 Q CA 1.735 57.543 55.803 0.009 0.000 0.850 329 Q CB -0.001 28.689 28.738 -0.080 0.000 0.901 329 Q HN 0.162 nan 8.270 nan 0.000 0.422 330 M N -0.430 119.089 119.600 -0.135 0.000 2.067 330 M HA -0.066 4.411 4.480 -0.004 0.000 0.260 330 M C 2.209 178.451 176.300 -0.097 0.000 1.069 330 M CA 1.732 56.964 55.300 -0.113 0.000 1.117 330 M CB -1.614 30.880 32.600 -0.177 0.000 1.334 330 M HN 0.373 nan 8.290 nan 0.000 0.407 331 A N 0.313 123.053 122.820 -0.134 0.000 1.892 331 A HA -0.239 4.078 4.320 -0.004 0.000 0.218 331 A C 2.342 179.899 177.584 -0.044 0.000 1.188 331 A CA 2.285 54.263 52.037 -0.098 0.000 0.631 331 A CB -0.814 18.118 19.000 -0.113 0.000 0.822 331 A HN 0.532 nan 8.150 nan 0.000 0.447 332 K N -0.102 120.282 120.400 -0.027 0.000 2.063 332 K HA -0.201 4.117 4.320 -0.004 0.000 0.208 332 K C 1.741 178.376 176.600 0.059 0.000 1.048 332 K CA 1.785 58.105 56.287 0.055 0.000 0.928 332 K CB -0.224 32.390 32.500 0.190 0.000 0.713 332 K HN 0.654 nan 8.250 nan 0.000 0.442 333 E N -0.048 120.185 120.200 0.054 0.000 2.338 333 E HA -0.152 4.195 4.350 -0.004 0.000 0.197 333 E C 1.014 177.631 176.600 0.028 0.000 1.007 333 E CA 0.584 57.016 56.400 0.053 0.000 0.849 333 E CB 0.171 29.910 29.700 0.065 0.000 0.774 333 E HN 0.231 nan 8.360 nan 0.000 0.506 334 E N -0.721 119.484 120.200 0.009 0.000 2.444 334 E HA 0.080 4.428 4.350 -0.004 0.000 0.191 334 E C 0.719 177.324 176.600 0.008 0.000 1.041 334 E CA 0.394 56.794 56.400 0.002 0.000 0.883 334 E CB 0.456 30.144 29.700 -0.021 0.000 1.024 334 E HN 0.275 nan 8.360 nan 0.000 0.470 335 G N -0.844 107.966 108.800 0.017 0.000 2.316 335 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.203 335 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.203 335 G C 0.139 175.052 174.900 0.022 0.000 0.999 335 G CA -0.014 45.098 45.100 0.020 0.000 0.649 335 G HN 0.127 nan 8.290 nan 0.000 0.489 336 V N 2.749 122.673 119.914 0.018 0.000 2.302 336 V HA 0.499 4.617 4.120 -0.004 0.000 0.244 336 V C 1.889 178.005 176.094 0.036 0.000 1.160 336 V CA 0.879 63.192 62.300 0.021 0.000 1.127 336 V CB 0.004 31.832 31.823 0.007 0.000 1.253 336 V HN 0.816 nan 8.190 nan 0.000 0.496 337 A N 4.775 127.621 122.820 0.043 0.000 1.940 337 A HA -0.172 4.146 4.320 -0.004 0.000 0.219 337 A C 1.835 179.463 177.584 0.074 0.000 1.176 337 A CA 1.968 54.040 52.037 0.058 0.000 0.631 337 A CB -0.359 18.667 19.000 0.044 0.000 0.814 337 A HN 0.851 nan 8.150 nan 0.000 0.446 338 N N 0.068 118.804 118.700 0.060 0.000 2.322 338 N HA 0.324 5.062 4.740 -0.004 0.000 0.216 338 N C 1.034 176.571 175.510 0.045 0.000 1.144 338 N CA 0.779 53.870 53.050 0.068 0.000 0.830 338 N CB -0.350 38.173 38.487 0.061 0.000 1.034 338 N HN 0.293 nan 8.380 nan 0.000 0.484 339 A N 0.490 123.319 122.820 0.016 0.000 1.958 339 A HA -0.124 4.194 4.320 -0.004 0.000 0.221 339 A C 1.068 178.393 177.584 -0.432 0.000 1.178 339 A CA 0.968 52.907 52.037 -0.163 0.000 0.642 339 A CB -0.919 17.961 19.000 -0.201 0.000 0.816 339 A HN 0.303 nan 8.150 nan 0.000 0.453 340 F N 0.261 120.085 119.950 -0.210 0.000 2.676 340 F HA 0.113 4.638 4.527 -0.003 0.000 0.300 340 F C 1.048 176.740 175.800 -0.180 0.000 1.160 340 F CA -0.066 57.777 58.000 -0.261 0.000 1.401 340 F CB 0.101 39.015 39.000 -0.143 0.000 1.037 340 F HN 0.147 nan 8.300 nan 0.000 0.522 341 D N 0.201 120.590 120.400 -0.017 0.000 2.269 341 D HA -0.076 4.562 4.640 -0.004 0.000 0.208 341 D C 0.451 176.841 176.300 0.149 0.000 0.963 341 D CA 0.814 54.865 54.000 0.086 0.000 0.864 341 D CB -0.046 40.825 40.800 0.119 0.000 0.936 341 D HN 0.261 nan 8.370 nan 0.000 0.505 342 F N -0.190 119.804 119.950 0.074 0.000 2.458 342 F HA 0.642 5.167 4.527 -0.003 0.000 0.330 342 F C -2.552 173.318 175.800 0.117 0.000 1.082 342 F CA -2.743 55.312 58.000 0.090 0.000 0.995 342 F CB 0.772 39.822 39.000 0.083 0.000 1.170 342 F HN -0.296 nan 8.300 nan 0.000 0.478 343 P HA 0.339 nan 4.420 nan 0.000 0.281 343 P C -0.413 177.075 177.300 0.313 0.000 1.281 343 P CA -0.253 62.974 63.100 0.211 0.000 0.811 343 P CB 1.337 33.104 31.700 0.112 0.000 1.154 344 G N -0.487 108.450 108.800 0.228 0.000 2.507 344 G HA2 0.291 4.249 3.960 -0.004 0.000 0.271 344 G HA3 0.291 4.249 3.960 -0.004 0.000 0.271 344 G C 0.632 175.694 174.900 0.271 0.000 1.189 344 G CA -0.767 44.524 45.100 0.319 0.000 0.859 344 G HN 0.550 nan 8.290 nan 0.000 0.542 345 F N 0.484 120.598 119.950 0.274 0.000 2.333 345 F HA -0.038 4.487 4.527 -0.004 0.000 0.300 345 F C 1.808 177.619 175.800 0.019 0.000 1.083 345 F CA 0.767 58.860 58.000 0.155 0.000 1.395 345 F CB -0.424 38.811 39.000 0.391 0.000 1.056 345 F HN 0.133 nan 8.300 nan 0.000 0.529 346 V N 2.129 121.612 119.914 -0.719 0.000 2.302 346 V HA -0.083 4.035 4.120 -0.004 0.000 0.243 346 V C -0.087 175.807 176.094 -0.333 0.000 1.036 346 V CA 1.568 63.492 62.300 -0.627 0.000 1.020 346 V CB -1.858 29.584 31.823 -0.635 0.000 0.657 346 V HN 0.205 nan 8.190 nan 0.000 0.453 347 P HA -0.121 nan 4.420 nan 0.000 0.218 347 P C 1.466 178.641 177.300 -0.208 0.000 1.149 347 P CA 2.083 65.094 63.100 -0.148 0.000 0.817 347 P CB 0.081 31.744 31.700 -0.062 0.000 0.785 348 A N -1.327 121.301 122.820 -0.320 0.000 1.898 348 A HA -0.085 4.233 4.320 -0.004 0.000 0.214 348 A C 1.561 178.708 177.584 -0.728 0.000 1.183 348 A CA 1.238 52.907 52.037 -0.613 0.000 0.622 348 A CB -0.982 17.452 19.000 -0.943 0.000 0.824 348 A HN 0.156 nan 8.150 nan 0.000 0.444 349 Y N -2.636 117.569 120.300 -0.159 0.000 2.550 349 Y HA 0.400 4.948 4.550 -0.004 0.000 0.275 349 Y C 1.683 177.445 175.900 -0.229 0.000 1.148 349 Y CA -0.512 57.472 58.100 -0.194 0.000 1.200 349 Y CB 0.337 38.659 38.460 -0.229 0.000 1.299 349 Y HN 0.098 nan 8.280 nan 0.000 0.509 350 I N -0.240 120.239 120.570 -0.152 0.000 3.854 350 I HA 0.014 4.182 4.170 -0.004 0.000 0.312 350 I C 2.306 178.121 176.117 -0.504 0.000 1.273 350 I CA 0.302 61.416 61.300 -0.310 0.000 1.298 350 I CB 0.080 37.877 38.000 -0.339 0.000 1.071 350 I HN 0.050 nan 8.210 nan 0.000 0.428 351 R N 2.054 122.289 120.500 -0.443 0.000 2.119 351 R HA -0.201 4.137 4.340 -0.004 0.000 0.246 351 R C -0.661 175.420 176.300 -0.365 0.000 1.146 351 R CA 2.179 58.030 56.100 -0.414 0.000 0.962 351 R CB -1.101 29.011 30.300 -0.314 0.000 0.863 351 R HN 0.180 nan 8.270 nan 0.000 0.442 352 P HA -0.169 nan 4.420 nan 0.000 0.217 352 P C 0.845 178.053 177.300 -0.153 0.000 1.148 352 P CA 1.316 64.303 63.100 -0.188 0.000 0.828 352 P CB -0.022 31.601 31.700 -0.128 0.000 0.783 353 L N -2.840 118.293 121.223 -0.150 0.000 2.072 353 L HA -0.119 4.218 4.340 -0.004 0.000 0.205 353 L C 2.261 179.145 176.870 0.022 0.000 1.079 353 L CA 1.162 55.985 54.840 -0.028 0.000 0.752 353 L CB -0.974 41.140 42.059 0.090 0.000 0.906 353 L HN -0.070 nan 8.230 nan 0.000 0.436 354 F N -0.027 119.789 119.950 -0.223 0.000 2.269 354 F HA -0.184 4.341 4.527 -0.003 0.000 0.301 354 F C 2.593 178.046 175.800 -0.578 0.000 1.082 354 F CA 0.237 57.992 58.000 -0.409 0.000 1.360 354 F CB -1.476 37.197 39.000 -0.544 0.000 1.041 354 F HN 0.165 nan 8.300 nan 0.000 0.512 355 C N -0.435 118.661 119.300 -0.340 0.000 2.437 355 C HA -0.092 4.366 4.460 -0.004 0.000 0.283 355 C C 2.279 177.198 174.990 -0.118 0.000 1.424 355 C CA 0.561 59.413 59.018 -0.276 0.000 1.782 355 C CB -1.160 26.466 27.740 -0.190 0.000 1.833 355 C HN 0.304 nan 8.230 nan 0.000 0.532 356 R N -0.152 120.297 120.500 -0.085 0.000 2.507 356 R HA 0.229 4.566 4.340 -0.004 0.000 0.298 356 R C 1.497 177.766 176.300 -0.051 0.000 0.999 356 R CA 0.594 56.665 56.100 -0.047 0.000 1.082 356 R CB 0.099 30.384 30.300 -0.025 0.000 1.246 356 R HN 0.487 nan 8.270 nan 0.000 0.553 357 G N 1.040 109.797 108.800 -0.072 0.000 2.155 357 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.257 357 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.257 357 G C 0.277 175.128 174.900 -0.080 0.000 0.983 357 G CA 0.250 45.297 45.100 -0.088 0.000 0.676 357 G HN 0.171 nan 8.290 nan 0.000 0.528 358 V N 0.473 120.380 119.914 -0.011 0.000 2.555 358 V HA 0.672 4.790 4.120 -0.004 0.000 0.286 358 V C 1.047 177.104 176.094 -0.062 0.000 1.044 358 V CA 0.914 63.226 62.300 0.020 0.000 1.026 358 V CB 1.079 32.991 31.823 0.150 0.000 0.981 358 V HN 1.158 nan 8.190 nan 0.000 0.480 359 G N 5.091 113.644 108.800 -0.412 0.000 2.554 359 G HA2 0.482 4.440 3.960 -0.004 0.000 0.306 359 G HA3 0.482 4.440 3.960 -0.004 0.000 0.306 359 G C -3.028 170.935 174.900 -1.560 0.000 1.320 359 G CA -0.656 43.826 45.100 -1.029 0.000 0.800 359 G HN 0.414 nan 8.290 nan 0.000 0.481 360 P HA 0.159 nan 4.420 nan 0.000 0.237 360 P C -0.317 176.889 177.300 -0.157 0.000 1.701 360 P CA -0.235 62.479 63.100 -0.643 0.000 0.955 360 P CB -0.601 31.039 31.700 -0.101 0.000 1.937 361 F N 3.380 123.177 119.950 -0.255 0.000 2.607 361 F HA 0.089 4.614 4.527 -0.004 0.000 0.374 361 F C 1.042 176.895 175.800 0.088 0.000 1.104 361 F CA 0.218 58.211 58.000 -0.012 0.000 1.296 361 F CB 0.561 39.609 39.000 0.079 0.000 1.085 361 F HN 0.216 nan 8.300 nan 0.000 0.584 362 R N 4.579 124.889 120.500 -0.316 0.000 2.734 362 R HA 0.684 5.022 4.340 -0.004 0.000 0.271 362 R C -2.284 173.922 176.300 -0.157 0.000 1.021 362 R CA -1.041 54.896 56.100 -0.272 0.000 0.893 362 R CB 1.454 31.647 30.300 -0.178 0.000 1.244 362 R HN 0.767 nan 8.270 nan 0.000 0.464 363 W N -0.311 120.874 121.300 -0.192 0.000 3.137 363 W HA 0.836 5.494 4.660 -0.004 0.000 0.324 363 W C -2.004 174.439 176.519 -0.126 0.000 1.253 363 W CA -0.944 56.298 57.345 -0.171 0.000 1.183 363 W CB 1.336 30.705 29.460 -0.151 0.000 1.424 363 W HN 0.856 nan 8.180 nan 0.000 0.566 364 A N 1.406 124.294 122.820 0.114 0.000 2.435 364 A HA 0.899 5.217 4.320 -0.004 0.000 0.304 364 A C -1.079 176.512 177.584 0.011 0.000 1.064 364 A CA -0.733 51.306 52.037 0.003 0.000 0.727 364 A CB 1.306 20.312 19.000 0.010 0.000 1.284 364 A HN 1.583 nan 8.150 nan 0.000 0.415 365 A N 1.800 124.572 122.820 -0.079 0.000 2.279 365 A HA 0.530 4.848 4.320 -0.004 0.000 0.306 365 A C 0.767 178.312 177.584 -0.065 0.000 1.300 365 A CA -0.462 51.514 52.037 -0.103 0.000 0.925 365 A CB -0.424 18.466 19.000 -0.183 0.000 1.152 365 A HN 0.912 nan 8.150 nan 0.000 0.544 366 L N 2.568 123.779 121.223 -0.020 0.000 2.265 366 L HA -0.185 4.153 4.340 -0.004 0.000 0.215 366 L C 2.758 179.669 176.870 0.068 0.000 1.117 366 L CA 1.638 56.520 54.840 0.069 0.000 0.782 366 L CB -0.337 41.815 42.059 0.155 0.000 0.914 366 L HN 0.911 nan 8.230 nan 0.000 0.441 367 S N -0.433 115.262 115.700 -0.009 0.000 2.423 367 S HA -0.065 4.403 4.470 -0.004 0.000 0.231 367 S C 1.739 176.334 174.600 -0.009 0.000 1.014 367 S CA 0.876 59.079 58.200 0.006 0.000 0.965 367 S CB -0.131 63.042 63.200 -0.046 0.000 0.785 367 S HN 0.559 nan 8.310 nan 0.000 0.495 368 G N 0.525 109.291 108.800 -0.057 0.000 2.175 368 G HA2 -0.191 3.767 3.960 -0.004 0.000 0.244 368 G HA3 -0.191 3.767 3.960 -0.004 0.000 0.244 368 G C -0.263 174.563 174.900 -0.123 0.000 0.982 368 G CA 0.121 45.174 45.100 -0.079 0.000 0.641 368 G HN 0.544 nan 8.290 nan 0.000 0.527 369 E N 0.400 120.519 120.200 -0.135 0.000 2.259 369 E HA 0.546 4.894 4.350 -0.004 0.000 0.281 369 E C 1.409 177.847 176.600 -0.269 0.000 1.037 369 E CA 0.320 56.633 56.400 -0.144 0.000 0.854 369 E CB 1.242 30.881 29.700 -0.102 0.000 1.051 369 E HN 0.459 nan 8.360 nan 0.000 0.409 370 A N 4.283 126.950 122.820 -0.254 0.000 1.933 370 A HA -0.186 4.132 4.320 -0.004 0.000 0.218 370 A C 1.691 178.881 177.584 -0.657 0.000 1.175 370 A CA 1.058 52.842 52.037 -0.421 0.000 0.628 370 A CB -0.087 18.897 19.000 -0.027 0.000 0.814 370 A HN 0.437 nan 8.150 nan 0.000 0.444 371 E N 0.349 120.377 120.200 -0.286 0.000 2.268 371 E HA -0.150 4.197 4.350 -0.004 0.000 0.195 371 E C 1.187 177.713 176.600 -0.123 0.000 0.995 371 E CA 0.966 57.300 56.400 -0.109 0.000 0.836 371 E CB -0.306 29.419 29.700 0.043 0.000 0.763 371 E HN 0.553 nan 8.360 nan 0.000 0.491 372 D N 0.442 120.731 120.400 -0.185 0.000 2.117 372 D HA -0.111 4.527 4.640 -0.004 0.000 0.198 372 D C 1.914 178.124 176.300 -0.151 0.000 0.982 372 D CA 0.534 54.442 54.000 -0.153 0.000 0.828 372 D CB -0.004 40.693 40.800 -0.171 0.000 0.967 372 D HN 0.133 nan 8.370 nan 0.000 0.464 373 I N 0.466 120.898 120.570 -0.231 0.000 2.252 373 I HA -0.241 3.927 4.170 -0.004 0.000 0.245 373 I C 2.165 178.336 176.117 0.090 0.000 1.102 373 I CA 0.968 62.213 61.300 -0.091 0.000 1.385 373 I CB -1.131 36.746 38.000 -0.206 0.000 1.064 373 I HN 0.053 nan 8.210 nan 0.000 0.414 374 Y N 1.675 122.048 120.300 0.122 0.000 2.207 374 Y HA -0.199 4.349 4.550 -0.004 0.000 0.287 374 Y C 2.561 178.504 175.900 0.071 0.000 1.156 374 Y CA 0.828 58.991 58.100 0.104 0.000 1.182 374 Y CB -1.139 37.370 38.460 0.082 0.000 0.979 374 Y HN 0.208 nan 8.280 nan 0.000 0.521 375 K N -0.426 120.078 120.400 0.174 0.000 2.057 375 K HA -0.147 4.171 4.320 -0.004 0.000 0.207 375 K C 2.131 178.781 176.600 0.084 0.000 1.049 375 K CA 1.985 58.332 56.287 0.099 0.000 0.931 375 K CB -0.471 32.050 32.500 0.036 0.000 0.714 375 K HN 0.488 nan 8.250 nan 0.000 0.440 376 T N -0.205 114.370 114.554 0.035 0.000 2.821 376 T HA -0.142 4.205 4.350 -0.004 0.000 0.267 376 T C 1.459 176.308 174.700 0.248 0.000 1.046 376 T CA 1.312 63.403 62.100 -0.016 0.000 1.139 376 T CB -0.297 68.309 68.868 -0.436 0.000 0.871 376 T HN 0.016 nan 8.240 nan 0.000 0.454 377 D N 2.245 122.824 120.400 0.298 0.000 2.106 377 D HA -0.053 4.585 4.640 -0.004 0.000 0.191 377 D C 2.531 178.940 176.300 0.181 0.000 0.997 377 D CA 1.706 55.884 54.000 0.297 0.000 0.834 377 D CB -0.793 40.155 40.800 0.246 0.000 0.956 377 D HN 0.562 nan 8.370 nan 0.000 0.448 378 A N 0.790 123.694 122.820 0.140 0.000 1.908 378 A HA -0.235 4.083 4.320 -0.004 0.000 0.218 378 A C 2.084 179.721 177.584 0.088 0.000 1.181 378 A CA 2.280 54.368 52.037 0.085 0.000 0.627 378 A CB -0.487 18.561 19.000 0.079 0.000 0.818 378 A HN 0.142 nan 8.150 nan 0.000 0.445 379 K N -0.068 120.410 120.400 0.129 0.000 2.057 379 K HA -0.073 4.244 4.320 -0.004 0.000 0.207 379 K C 1.649 178.324 176.600 0.124 0.000 1.049 379 K CA 1.910 58.276 56.287 0.133 0.000 0.931 379 K CB -0.770 31.847 32.500 0.195 0.000 0.714 379 K HN 0.187 nan 8.250 nan 0.000 0.440 380 V N 1.351 121.374 119.914 0.181 0.000 2.343 380 V HA -0.241 3.877 4.120 -0.004 0.000 0.247 380 V C 2.161 178.295 176.094 0.066 0.000 1.051 380 V CA 2.046 64.436 62.300 0.149 0.000 1.036 380 V CB -0.422 31.577 31.823 0.293 0.000 0.654 380 V HN 0.364 nan 8.190 nan 0.000 0.451 381 K N -0.207 120.167 120.400 -0.042 0.000 2.103 381 K HA -0.249 4.069 4.320 -0.004 0.000 0.207 381 K C 2.202 178.841 176.600 0.065 0.000 1.048 381 K CA 1.739 57.860 56.287 -0.277 0.000 0.930 381 K CB -0.162 32.082 32.500 -0.427 0.000 0.716 381 K HN 0.588 nan 8.250 nan 0.000 0.444 382 E N 1.078 121.320 120.200 0.070 0.000 2.152 382 E HA -0.134 4.214 4.350 -0.004 0.000 0.192 382 E C 1.812 178.461 176.600 0.083 0.000 0.983 382 E CA 0.621 57.074 56.400 0.089 0.000 0.818 382 E CB 0.130 29.869 29.700 0.065 0.000 0.758 382 E HN 0.247 nan 8.360 nan 0.000 0.467 383 L N 0.609 121.872 121.223 0.067 0.000 2.341 383 L HA 0.047 4.385 4.340 -0.004 0.000 0.214 383 L C 0.613 177.522 176.870 0.066 0.000 1.115 383 L CA 0.098 54.962 54.840 0.040 0.000 0.820 383 L CB 0.381 42.433 42.059 -0.012 0.000 0.944 383 L HN 0.181 nan 8.230 nan 0.000 0.452 384 I N 0.509 121.158 120.570 0.131 0.000 2.905 384 I HA 0.174 4.342 4.170 -0.004 0.000 0.297 384 I C -1.604 174.691 176.117 0.296 0.000 1.358 384 I CA -1.865 59.538 61.300 0.171 0.000 0.975 384 I CB 0.129 38.243 38.000 0.190 0.000 1.857 384 I HN -0.108 nan 8.210 nan 0.000 0.612 385 P HA -0.096 nan 4.420 nan 0.000 0.222 385 P C 0.181 177.453 177.300 -0.046 0.000 1.147 385 P CA 1.361 64.546 63.100 0.142 0.000 0.790 385 P CB 0.540 32.292 31.700 0.086 0.000 0.780 386 D N -0.012 120.379 120.400 -0.016 0.000 2.892 386 D HA 0.108 4.745 4.640 -0.004 0.000 0.291 386 D C -0.269 176.010 176.300 -0.035 0.000 1.341 386 D CA 0.096 54.062 54.000 -0.058 0.000 0.844 386 D CB 0.128 40.917 40.800 -0.018 0.000 1.093 386 D HN 0.098 nan 8.370 nan 0.000 0.480 387 D N 0.661 121.037 120.400 -0.040 0.000 2.408 387 D HA 0.289 4.927 4.640 -0.004 0.000 0.261 387 D C 1.036 177.372 176.300 0.061 0.000 1.190 387 D CA -0.610 53.431 54.000 0.068 0.000 0.910 387 D CB 1.222 42.126 40.800 0.173 0.000 1.097 387 D HN 0.001 nan 8.370 nan 0.000 0.522 388 A N 2.992 125.826 122.820 0.023 0.000 1.972 388 A HA -0.231 4.087 4.320 -0.004 0.000 0.219 388 A C 1.850 179.542 177.584 0.181 0.000 1.169 388 A CA 1.587 53.653 52.037 0.049 0.000 0.635 388 A CB -0.585 18.438 19.000 0.039 0.000 0.810 388 A HN 0.722 nan 8.150 nan 0.000 0.446 389 H N -0.415 118.730 119.070 0.125 0.000 2.353 389 H HA -0.023 4.531 4.556 -0.004 0.000 0.300 389 H C 1.787 177.267 175.328 0.252 0.000 1.090 389 H CA 1.817 57.969 56.048 0.174 0.000 1.327 389 H CB -0.220 29.626 29.762 0.140 0.000 1.383 389 H HN 0.375 nan 8.280 nan 0.000 0.508 390 L N -0.705 120.684 121.223 0.278 0.000 2.056 390 L HA -0.165 4.172 4.340 -0.004 0.000 0.207 390 L C 2.218 179.271 176.870 0.306 0.000 1.078 390 L CA 1.474 56.489 54.840 0.291 0.000 0.749 390 L CB -0.415 41.844 42.059 0.334 0.000 0.901 390 L HN 0.462 nan 8.230 nan 0.000 0.433 391 H N -0.837 118.309 119.070 0.127 0.000 2.387 391 H HA -0.159 4.395 4.556 -0.004 0.000 0.299 391 H C 2.185 177.536 175.328 0.039 0.000 1.090 391 H CA 1.221 57.323 56.048 0.089 0.000 1.332 391 H CB 0.142 29.947 29.762 0.071 0.000 1.386 391 H HN 0.305 nan 8.280 nan 0.000 0.516 392 R N 0.728 121.323 120.500 0.159 0.000 2.115 392 R HA -0.149 4.189 4.340 -0.004 0.000 0.230 392 R C 2.293 178.562 176.300 -0.052 0.000 1.111 392 R CA 0.822 56.948 56.100 0.043 0.000 0.976 392 R CB -0.326 30.009 30.300 0.059 0.000 0.870 392 R HN 0.528 nan 8.270 nan 0.000 0.445 393 W N 1.191 122.390 121.300 -0.169 0.000 2.381 393 W HA -0.171 4.487 4.660 -0.003 0.000 0.301 393 W C 1.398 177.826 176.519 -0.152 0.000 1.205 393 W CA 0.809 58.004 57.345 -0.250 0.000 1.285 393 W CB -0.282 29.020 29.460 -0.262 0.000 1.133 393 W HN 0.073 nan 8.180 nan 0.000 0.521 394 L N 0.673 121.803 121.223 -0.156 0.000 2.083 394 L HA -0.241 4.097 4.340 -0.004 0.000 0.209 394 L C 2.312 179.017 176.870 -0.276 0.000 1.083 394 L CA 1.587 56.317 54.840 -0.184 0.000 0.752 394 L CB -0.953 41.110 42.059 0.007 0.000 0.899 394 L HN -0.164 nan 8.230 nan 0.000 0.433 395 D N -0.095 120.173 120.400 -0.219 0.000 2.097 395 D HA -0.199 4.439 4.640 -0.004 0.000 0.195 395 D C 2.331 178.438 176.300 -0.321 0.000 0.989 395 D CA 1.408 55.281 54.000 -0.212 0.000 0.827 395 D CB -0.139 40.580 40.800 -0.134 0.000 0.966 395 D HN 0.277 nan 8.370 nan 0.000 0.456 396 M N 0.484 119.825 119.600 -0.433 0.000 2.159 396 M HA -0.140 4.338 4.480 -0.004 0.000 0.263 396 M C 2.285 178.195 176.300 -0.651 0.000 1.063 396 M CA 1.306 56.290 55.300 -0.528 0.000 1.110 396 M CB -0.163 32.061 32.600 -0.627 0.000 1.374 396 M HN -0.020 nan 8.290 nan 0.000 0.411 397 A N 0.252 122.560 122.820 -0.854 0.000 1.877 397 A HA -0.198 4.120 4.320 -0.004 0.000 0.216 397 A C 2.088 179.413 177.584 -0.433 0.000 1.186 397 A CA 1.884 53.498 52.037 -0.705 0.000 0.620 397 A CB -0.576 18.017 19.000 -0.677 0.000 0.822 397 A HN 0.361 nan 8.150 nan 0.000 0.443 398 R N 0.437 120.728 120.500 -0.348 0.000 2.081 398 R HA -0.110 4.228 4.340 -0.004 0.000 0.235 398 R C 1.699 177.815 176.300 -0.306 0.000 1.131 398 R CA 2.253 58.187 56.100 -0.276 0.000 0.960 398 R CB -0.566 29.587 30.300 -0.244 0.000 0.856 398 R HN 0.669 nan 8.270 nan 0.000 0.436 399 E N -1.414 118.606 120.200 -0.300 0.000 2.318 399 E HA 0.016 4.363 4.350 -0.004 0.000 0.193 399 E C 1.341 177.780 176.600 -0.268 0.000 0.998 399 E CA 0.560 56.804 56.400 -0.260 0.000 0.859 399 E CB 0.289 29.854 29.700 -0.226 0.000 0.812 399 E HN 0.024 nan 8.360 nan 0.000 0.492 400 R N -0.418 119.888 120.500 -0.324 0.000 2.521 400 R HA 0.215 4.552 4.340 -0.004 0.000 0.289 400 R C -0.837 175.232 176.300 -0.386 0.000 0.936 400 R CA -0.017 55.887 56.100 -0.326 0.000 1.089 400 R CB 0.866 30.975 30.300 -0.320 0.000 1.348 400 R HN -0.067 nan 8.270 nan 0.000 0.536 401 I N 0.714 121.045 120.570 -0.398 0.000 2.328 401 I HA 0.321 4.489 4.170 -0.004 0.000 0.287 401 I C -0.301 175.595 176.117 -0.368 0.000 1.012 401 I CA -0.399 60.672 61.300 -0.382 0.000 1.195 401 I CB 1.726 39.550 38.000 -0.293 0.000 1.350 401 I HN -0.108 nan 8.210 nan 0.000 0.464 402 S N 5.928 121.463 115.700 -0.274 0.000 2.525 402 S HA 0.537 5.004 4.470 -0.004 0.000 0.278 402 S C -0.132 174.419 174.600 -0.081 0.000 1.234 402 S CA -0.463 57.602 58.200 -0.225 0.000 1.058 402 S CB 0.359 63.504 63.200 -0.093 0.000 0.983 402 S HN 0.197 nan 8.310 nan 0.000 0.495 403 F N 2.096 122.066 119.950 0.033 0.000 2.553 403 F HA 0.173 4.698 4.527 -0.004 0.000 0.356 403 F C 1.198 177.032 175.800 0.057 0.000 1.142 403 F CA -0.078 57.938 58.000 0.026 0.000 1.322 403 F CB 0.194 39.191 39.000 -0.005 0.000 1.126 403 F HN 0.435 nan 8.300 nan 0.000 0.599 404 Q N 1.237 121.202 119.800 0.274 0.000 2.309 404 Q HA 0.497 4.835 4.340 -0.004 0.000 0.270 404 Q C 0.492 176.575 176.000 0.138 0.000 1.023 404 Q CA -0.191 55.725 55.803 0.189 0.000 0.758 404 Q CB 1.979 30.807 28.738 0.151 0.000 1.247 404 Q HN 0.953 nan 8.270 nan 0.000 0.455 405 G N 1.936 110.813 108.800 0.128 0.000 2.547 405 G HA2 -0.317 3.641 3.960 -0.004 0.000 0.271 405 G HA3 -0.317 3.641 3.960 -0.004 0.000 0.271 405 G C -0.250 174.671 174.900 0.034 0.000 1.209 405 G CA -0.662 44.491 45.100 0.089 0.000 0.959 405 G HN 0.549 nan 8.290 nan 0.000 0.563 406 L N 2.356 123.583 121.223 0.007 0.000 2.559 406 L HA 0.230 4.568 4.340 -0.004 0.000 0.274 406 L C -1.673 175.079 176.870 -0.197 0.000 1.205 406 L CA -1.137 53.660 54.840 -0.071 0.000 0.907 406 L CB 0.235 42.277 42.059 -0.027 0.000 1.153 406 L HN 0.275 nan 8.230 nan 0.000 0.490 407 P HA 0.101 nan 4.420 nan 0.000 0.265 407 P C -0.776 176.162 177.300 -0.603 0.000 1.187 407 P CA 0.244 62.727 63.100 -1.028 0.000 0.766 407 P CB 0.828 31.618 31.700 -1.516 0.000 0.820 408 A N 2.503 125.063 122.820 -0.434 0.000 2.606 408 A HA 0.811 5.129 4.320 -0.004 0.000 0.293 408 A C -1.192 176.280 177.584 -0.187 0.000 1.082 408 A CA -0.575 51.310 52.037 -0.254 0.000 0.685 408 A CB 1.722 20.630 19.000 -0.154 0.000 1.284 408 A HN 0.410 nan 8.150 nan 0.000 0.408 409 R N 0.244 120.438 120.500 -0.509 0.000 2.628 409 R HA 0.699 5.037 4.340 -0.004 0.000 0.288 409 R C -1.764 174.170 176.300 -0.610 0.000 0.980 409 R CA -0.542 55.226 56.100 -0.553 0.000 0.891 409 R CB 1.262 31.084 30.300 -0.796 0.000 1.188 409 R HN 0.852 nan 8.270 nan 0.000 0.450 410 I N 3.879 124.345 120.570 -0.174 0.000 2.336 410 I HA 0.484 4.652 4.170 -0.004 0.000 0.292 410 I C -1.314 174.915 176.117 0.187 0.000 0.991 410 I CA -0.402 60.905 61.300 0.011 0.000 1.227 410 I CB 1.230 39.345 38.000 0.192 0.000 1.366 410 I HN 0.704 nan 8.210 nan 0.000 0.466 411 C N 8.434 127.863 119.300 0.216 0.000 2.892 411 C HA 0.394 4.852 4.460 -0.004 0.000 0.360 411 C C -1.311 173.974 174.990 0.492 0.000 1.054 411 C CA -0.652 58.602 59.018 0.394 0.000 1.326 411 C CB -0.517 27.526 27.740 0.504 0.000 1.806 411 C HN 0.779 nan 8.230 nan 0.000 0.490 412 W N 5.423 126.758 121.300 0.058 0.000 2.469 412 W HA 0.475 5.133 4.660 -0.003 0.000 0.321 412 W C 0.470 177.057 176.519 0.113 0.000 1.415 412 W CA 0.379 57.776 57.345 0.088 0.000 1.308 412 W CB 0.630 30.082 29.460 -0.014 0.000 1.368 412 W HN 0.704 nan 8.180 nan 0.000 0.546 413 V N 2.122 122.147 119.914 0.185 0.000 3.147 413 V HA 1.026 5.144 4.120 -0.004 0.000 0.306 413 V C -0.171 175.858 176.094 -0.108 0.000 1.209 413 V CA -0.746 61.578 62.300 0.039 0.000 1.023 413 V CB 1.436 33.235 31.823 -0.039 0.000 1.059 413 V HN 0.588 nan 8.190 nan 0.000 0.435 414 G N 0.676 109.414 108.800 -0.104 0.000 3.122 414 G HA2 0.566 4.524 3.960 -0.004 0.000 0.180 414 G HA3 0.566 4.524 3.960 -0.004 0.000 0.180 414 G C -0.569 174.235 174.900 -0.160 0.000 1.279 414 G CA -1.197 43.826 45.100 -0.129 0.000 0.987 414 G HN 1.026 nan 8.290 nan 0.000 0.589 415 L N 1.096 122.251 121.223 -0.114 0.000 2.584 415 L HA 0.306 4.644 4.340 -0.004 0.000 0.272 415 L C 1.500 178.314 176.870 -0.094 0.000 1.195 415 L CA 1.840 56.620 54.840 -0.100 0.000 0.920 415 L CB 0.232 42.251 42.059 -0.067 0.000 1.173 415 L HN 1.155 nan 8.230 nan 0.000 0.489 416 G N 3.149 111.885 108.800 -0.107 0.000 3.211 416 G HA2 -0.303 3.655 3.960 -0.004 0.000 0.206 416 G HA3 -0.303 3.655 3.960 -0.004 0.000 0.206 416 G C 0.720 175.547 174.900 -0.122 0.000 1.418 416 G CA 0.233 45.278 45.100 -0.092 0.000 0.958 416 G HN 0.512 nan 8.290 nan 0.000 0.567 417 L N 1.004 122.143 121.223 -0.139 0.000 2.156 417 L HA 0.101 4.438 4.340 -0.004 0.000 0.208 417 L C 3.114 179.817 176.870 -0.279 0.000 1.095 417 L CA 1.396 56.137 54.840 -0.165 0.000 0.770 417 L CB -0.465 41.524 42.059 -0.117 0.000 0.914 417 L HN 0.284 nan 8.230 nan 0.000 0.439 418 R N 0.343 120.599 120.500 -0.406 0.000 2.083 418 R HA -0.179 4.159 4.340 -0.004 0.000 0.237 418 R C 2.427 178.539 176.300 -0.313 0.000 1.137 418 R CA 1.620 57.322 56.100 -0.663 0.000 0.951 418 R CB -0.519 29.334 30.300 -0.745 0.000 0.851 418 R HN 0.352 nan 8.270 nan 0.000 0.434 419 A N 1.236 123.935 122.820 -0.202 0.000 1.930 419 A HA -0.173 4.145 4.320 -0.004 0.000 0.217 419 A C 2.067 179.559 177.584 -0.154 0.000 1.175 419 A CA 1.285 53.246 52.037 -0.127 0.000 0.627 419 A CB -0.320 18.625 19.000 -0.091 0.000 0.815 419 A HN 0.229 nan 8.150 nan 0.000 0.443 420 K N -0.760 119.537 120.400 -0.172 0.000 2.026 420 K HA -0.138 4.180 4.320 -0.004 0.000 0.208 420 K C 1.738 178.177 176.600 -0.268 0.000 1.048 420 K CA 1.431 57.615 56.287 -0.172 0.000 0.929 420 K CB -0.254 32.163 32.500 -0.139 0.000 0.713 420 K HN 0.309 nan 8.250 nan 0.000 0.439 421 L N 0.416 121.418 121.223 -0.370 0.000 2.056 421 L HA -0.055 4.283 4.340 -0.004 0.000 0.207 421 L C 2.442 178.741 176.870 -0.952 0.000 1.078 421 L CA 2.058 56.460 54.840 -0.730 0.000 0.749 421 L CB -1.089 40.576 42.059 -0.657 0.000 0.901 421 L HN 0.358 nan 8.230 nan 0.000 0.433 422 G N -0.737 107.792 108.800 -0.452 0.000 2.459 422 G HA2 -0.226 3.731 3.960 -0.004 0.000 0.217 422 G HA3 -0.226 3.731 3.960 -0.004 0.000 0.217 422 G C 1.668 176.459 174.900 -0.181 0.000 1.183 422 G CA 0.903 45.859 45.100 -0.240 0.000 0.776 422 G HN 0.325 nan 8.290 nan 0.000 0.552 423 L N 0.763 121.891 121.223 -0.158 0.000 2.046 423 L HA -0.087 4.251 4.340 -0.004 0.000 0.208 423 L C 3.442 180.253 176.870 -0.099 0.000 1.077 423 L CA 1.086 55.867 54.840 -0.097 0.000 0.747 423 L CB -0.480 41.529 42.059 -0.083 0.000 0.896 423 L HN 0.310 nan 8.230 nan 0.000 0.432 424 A N 0.048 122.763 122.820 -0.176 0.000 1.883 424 A HA -0.218 4.100 4.320 -0.004 0.000 0.217 424 A C 2.050 179.641 177.584 0.011 0.000 1.186 424 A CA 1.604 53.569 52.037 -0.120 0.000 0.624 424 A CB -0.744 18.137 19.000 -0.200 0.000 0.822 424 A HN 0.299 nan 8.150 nan 0.000 0.444 425 F N 0.245 120.110 119.950 -0.143 0.000 2.171 425 F HA -0.128 4.397 4.527 -0.004 0.000 0.300 425 F C 2.162 177.885 175.800 -0.128 0.000 1.090 425 F CA 1.105 58.999 58.000 -0.177 0.000 1.293 425 F CB -1.385 37.450 39.000 -0.274 0.000 1.013 425 F HN 0.330 nan 8.300 nan 0.000 0.486 426 N N 0.429 119.178 118.700 0.082 0.000 2.166 426 N HA -0.199 4.539 4.740 -0.004 0.000 0.186 426 N C 1.907 177.421 175.510 0.005 0.000 1.019 426 N CA 1.177 54.240 53.050 0.022 0.000 0.856 426 N CB -0.272 38.218 38.487 0.006 0.000 0.993 426 N HN 0.284 nan 8.380 nan 0.000 0.426 427 E N 0.058 120.264 120.200 0.010 0.000 2.204 427 E HA -0.156 4.191 4.350 -0.004 0.000 0.194 427 E C 1.535 178.137 176.600 0.005 0.000 0.989 427 E CA 0.846 57.247 56.400 0.003 0.000 0.824 427 E CB -0.066 29.634 29.700 0.001 0.000 0.756 427 E HN 0.507 nan 8.360 nan 0.000 0.477 428 M N -0.071 119.539 119.600 0.017 0.000 2.288 428 M HA -0.073 4.405 4.480 -0.004 0.000 0.266 428 M C 2.275 178.556 176.300 -0.033 0.000 1.072 428 M CA 0.564 55.865 55.300 0.002 0.000 1.132 428 M CB 0.208 32.819 32.600 0.019 0.000 1.386 428 M HN -0.050 nan 8.290 nan 0.000 0.432 429 V N 0.278 120.163 119.914 -0.049 0.000 2.379 429 V HA -0.222 3.895 4.120 -0.004 0.000 0.245 429 V C 2.380 178.432 176.094 -0.071 0.000 1.044 429 V CA 1.798 64.043 62.300 -0.092 0.000 1.036 429 V CB -0.791 30.957 31.823 -0.126 0.000 0.664 429 V HN 0.468 nan 8.190 nan 0.000 0.453 430 R N 1.188 121.661 120.500 -0.044 0.000 2.080 430 R HA -0.191 4.146 4.340 -0.004 0.000 0.236 430 R C 2.509 178.798 176.300 -0.019 0.000 1.137 430 R CA 2.181 58.265 56.100 -0.027 0.000 0.943 430 R CB -0.490 29.802 30.300 -0.013 0.000 0.846 430 R HN 0.629 nan 8.270 nan 0.000 0.431 431 S N -1.202 114.489 115.700 -0.014 0.000 2.507 431 S HA 0.043 4.511 4.470 -0.004 0.000 0.235 431 S C 1.412 176.005 174.600 -0.011 0.000 0.988 431 S CA 0.906 59.101 58.200 -0.008 0.000 0.944 431 S CB 0.088 63.286 63.200 -0.003 0.000 0.762 431 S HN 0.731 nan 8.310 nan 0.000 0.526 432 G N 0.924 109.710 108.800 -0.023 0.000 2.175 432 G HA2 -0.339 3.619 3.960 -0.004 0.000 0.244 432 G HA3 -0.339 3.619 3.960 -0.004 0.000 0.244 432 G C 0.546 175.431 174.900 -0.025 0.000 0.982 432 G CA 0.574 45.659 45.100 -0.025 0.000 0.641 432 G HN 0.581 nan 8.290 nan 0.000 0.527 433 E N -0.311 119.876 120.200 -0.022 0.000 2.058 433 E HA 0.024 4.372 4.350 -0.004 0.000 0.194 433 E C 1.173 177.752 176.600 -0.035 0.000 0.997 433 E CA 0.601 56.991 56.400 -0.017 0.000 0.801 433 E CB -0.087 29.609 29.700 -0.007 0.000 0.746 433 E HN 0.586 nan 8.360 nan 0.000 0.450 434 L N 1.366 122.554 121.223 -0.059 0.000 2.305 434 L HA 0.084 4.421 4.340 -0.004 0.000 0.281 434 L C 1.592 178.407 176.870 -0.092 0.000 1.085 434 L CA -0.171 54.614 54.840 -0.090 0.000 0.813 434 L CB 1.558 43.540 42.059 -0.130 0.000 1.157 434 L HN 0.172 nan 8.230 nan 0.000 0.436 435 S N 1.986 117.635 115.700 -0.086 0.000 2.423 435 S HA 0.066 4.534 4.470 -0.004 0.000 0.231 435 S C 0.651 175.187 174.600 -0.106 0.000 1.014 435 S CA 0.503 58.661 58.200 -0.070 0.000 0.965 435 S CB 0.059 63.231 63.200 -0.046 0.000 0.785 435 S HN 0.732 nan 8.310 nan 0.000 0.495 436 A N 0.644 123.358 122.820 -0.176 0.000 2.602 436 A HA 0.778 5.095 4.320 -0.004 0.000 0.290 436 A C -3.224 174.103 177.584 -0.428 0.000 1.114 436 A CA -2.027 49.811 52.037 -0.332 0.000 0.683 436 A CB 0.275 19.117 19.000 -0.265 0.000 1.281 436 A HN 0.180 nan 8.150 nan 0.000 0.416 437 P HA 0.297 nan 4.420 nan 0.000 0.267 437 P C -0.393 176.738 177.300 -0.282 0.000 1.200 437 P CA 0.123 62.905 63.100 -0.530 0.000 0.772 437 P CB 0.518 31.747 31.700 -0.783 0.000 0.855 438 V N 0.512 120.332 119.914 -0.157 0.000 2.815 438 V HA 0.755 4.873 4.120 -0.004 0.000 0.314 438 V C -0.279 175.820 176.094 0.007 0.000 1.064 438 V CA -1.143 61.114 62.300 -0.071 0.000 0.952 438 V CB 1.977 33.727 31.823 -0.122 0.000 1.020 438 V HN 0.373 nan 8.190 nan 0.000 0.439 439 V N 1.480 121.431 119.914 0.061 0.000 2.459 439 V HA 0.772 4.890 4.120 -0.004 0.000 0.295 439 V C -0.446 175.674 176.094 0.044 0.000 1.029 439 V CA -0.532 61.802 62.300 0.058 0.000 0.874 439 V CB 1.074 32.963 31.823 0.111 0.000 0.985 439 V HN 0.774 nan 8.190 nan 0.000 0.438 440 I N 4.660 125.220 120.570 -0.017 0.000 2.377 440 I HA 0.923 5.091 4.170 -0.004 0.000 0.293 440 I C 0.827 176.849 176.117 -0.158 0.000 0.987 440 I CA 0.702 61.962 61.300 -0.067 0.000 1.185 440 I CB 1.522 39.491 38.000 -0.052 0.000 1.341 440 I HN 1.070 nan 8.210 nan 0.000 0.455 441 G N 4.854 113.535 108.800 -0.198 0.000 2.896 441 G HA2 0.886 4.844 3.960 -0.004 0.000 0.247 441 G HA3 0.886 4.844 3.960 -0.004 0.000 0.247 441 G C -1.268 173.560 174.900 -0.121 0.000 1.187 441 G CA -0.688 44.317 45.100 -0.158 0.000 0.837 441 G HN 0.661 nan 8.290 nan 0.000 0.559 442 R N -1.124 119.348 120.500 -0.048 0.000 0.000 442 R HA 0.429 4.767 4.340 -0.004 0.000 0.000 442 R C -1.943 174.384 176.300 0.045 0.000 0.000 442 R CA -0.789 55.305 56.100 -0.011 0.000 0.000 442 R CB 0.556 30.863 30.300 0.012 0.000 0.000 442 R HN 0.539 nan 8.270 nan 0.000 0.000 443 D N -0.571 119.854 120.400 0.043 0.000 2.411 443 D HA 0.178 4.815 4.640 -0.004 0.000 0.251 443 D C 0.402 176.807 176.300 0.174 0.000 1.201 443 D CA -0.296 53.759 54.000 0.092 0.000 0.996 443 D CB 0.639 41.474 40.800 0.058 0.000 1.101 443 D HN 0.641 nan 8.370 nan 0.000 0.504 444 H N -0.210 118.848 119.070 -0.020 0.000 2.548 444 H HA 0.087 4.641 4.556 -0.004 0.000 0.268 444 H C 0.451 175.742 175.328 -0.061 0.000 0.975 444 H CA -0.302 55.730 56.048 -0.027 0.000 1.195 444 H CB 0.461 30.234 29.762 0.018 0.000 1.397 444 H HN 0.126 nan 8.280 nan 0.000 0.572 445 L N 2.263 123.529 121.223 0.072 0.000 2.385 445 L HA 0.159 4.497 4.340 -0.004 0.000 0.281 445 L C -0.989 175.823 176.870 -0.096 0.000 1.106 445 L CA 0.003 54.868 54.840 0.041 0.000 0.856 445 L CB 0.283 42.445 42.059 0.171 0.000 1.186 445 L HN 0.083 nan 8.230 nan 0.000 0.453 446 D N 1.249 121.447 120.400 -0.338 0.000 2.694 446 D HA 0.139 4.777 4.640 -0.004 0.000 0.260 446 D C 0.697 176.481 176.300 -0.861 0.000 1.250 446 D CA 0.289 53.960 54.000 -0.547 0.000 0.763 446 D CB 1.641 42.275 40.800 -0.277 0.000 1.311 446 D HN 0.463 nan 8.370 nan 0.000 0.420 447 S N 0.469 115.647 115.700 -0.870 0.000 2.372 447 S HA -0.093 4.375 4.470 -0.004 0.000 0.227 447 S C 1.557 175.993 174.600 -0.274 0.000 1.044 447 S CA 1.535 59.342 58.200 -0.655 0.000 1.050 447 S CB -0.406 62.593 63.200 -0.336 0.000 0.901 447 S HN 0.608 nan 8.310 nan 0.000 0.447 448 G N 0.074 108.754 108.800 -0.199 0.000 3.863 448 G HA2 0.423 4.381 3.960 -0.004 0.000 0.290 448 G HA3 0.423 4.381 3.960 -0.004 0.000 0.290 448 G C 0.592 175.460 174.900 -0.053 0.000 1.018 448 G CA 0.296 45.335 45.100 -0.101 0.000 0.824 448 G HN 0.724 nan 8.290 nan 0.000 0.507 449 S N -1.210 114.432 115.700 -0.096 0.000 2.629 449 S HA 0.485 4.953 4.470 -0.004 0.000 0.236 449 S C -0.067 174.549 174.600 0.026 0.000 1.010 449 S CA -0.329 57.842 58.200 -0.048 0.000 0.981 449 S CB 0.994 64.135 63.200 -0.098 0.000 0.919 449 S HN 0.515 nan 8.310 nan 0.000 0.514 450 V N 0.606 120.537 119.914 0.028 0.000 2.932 450 V HA 0.719 4.837 4.120 -0.004 0.000 0.307 450 V C -1.740 174.422 176.094 0.113 0.000 1.147 450 V CA -0.283 62.087 62.300 0.117 0.000 0.951 450 V CB 2.194 34.075 31.823 0.096 0.000 1.031 450 V HN 0.264 nan 8.190 nan 0.000 0.426 451 S N 4.117 119.920 115.700 0.171 0.000 2.707 451 S HA 0.692 5.160 4.470 -0.004 0.000 0.312 451 S C -0.683 174.028 174.600 0.185 0.000 1.116 451 S CA -0.347 57.949 58.200 0.160 0.000 1.078 451 S CB 1.329 64.631 63.200 0.170 0.000 0.997 451 S HN 1.040 nan 8.310 nan 0.000 0.477 452 S N 4.047 119.848 115.700 0.168 0.000 2.511 452 S HA 0.409 4.877 4.470 -0.004 0.000 0.233 452 S C -2.553 172.152 174.600 0.175 0.000 1.104 452 S CA -1.157 57.162 58.200 0.198 0.000 1.129 452 S CB 0.877 64.201 63.200 0.207 0.000 1.159 452 S HN 0.240 nan 8.310 nan 0.000 0.451 453 P HA -0.029 nan 4.420 nan 0.000 0.219 453 P C 0.666 178.064 177.300 0.163 0.000 1.146 453 P CA 1.005 64.191 63.100 0.143 0.000 0.808 453 P CB 0.122 31.897 31.700 0.126 0.000 0.779 454 N N -2.096 116.740 118.700 0.225 0.000 2.270 454 N HA 0.204 4.942 4.740 -0.004 0.000 0.198 454 N C 0.726 176.371 175.510 0.225 0.000 1.117 454 N CA 0.286 53.491 53.050 0.258 0.000 0.845 454 N CB 0.427 39.079 38.487 0.274 0.000 0.980 454 N HN 0.095 nan 8.380 nan 0.000 0.486 455 A N 0.540 123.473 122.820 0.188 0.000 2.497 455 A HA 0.303 4.621 4.320 -0.004 0.000 0.186 455 A C 0.987 178.606 177.584 0.059 0.000 1.242 455 A CA -0.078 52.063 52.037 0.173 0.000 1.625 455 A CB -0.050 19.091 19.000 0.235 0.000 2.054 455 A HN -0.021 nan 8.150 nan 0.000 0.753 456 E N 0.842 121.094 120.200 0.086 0.000 2.171 456 E HA -0.135 4.213 4.350 -0.004 0.000 0.197 456 E C 1.230 177.899 176.600 0.114 0.000 0.997 456 E CA 2.083 58.548 56.400 0.108 0.000 0.810 456 E CB -0.314 29.491 29.700 0.176 0.000 0.738 456 E HN 0.671 nan 8.360 nan 0.000 0.467 457 T N -2.084 112.528 114.554 0.096 0.000 3.248 457 T HA 0.180 4.528 4.350 -0.004 0.000 0.271 457 T C 0.153 174.896 174.700 0.072 0.000 1.005 457 T CA -0.509 61.636 62.100 0.076 0.000 0.902 457 T CB -0.020 68.885 68.868 0.061 0.000 1.102 457 T HN 0.020 nan 8.240 nan 0.000 0.548 458 E N 1.648 121.889 120.200 0.069 0.000 2.384 458 E HA 0.397 4.744 4.350 -0.004 0.000 0.266 458 E C 0.544 177.176 176.600 0.053 0.000 1.012 458 E CA 0.181 56.622 56.400 0.068 0.000 0.901 458 E CB 0.166 29.916 29.700 0.084 0.000 0.967 458 E HN 0.573 nan 8.360 nan 0.000 0.435 459 A N 5.279 128.127 122.820 0.046 0.000 2.362 459 A HA -0.179 4.139 4.320 -0.004 0.000 0.290 459 A C 0.066 177.700 177.584 0.082 0.000 1.441 459 A CA 0.674 52.739 52.037 0.047 0.000 0.743 459 A CB -1.249 17.775 19.000 0.041 0.000 1.125 459 A HN 0.529 nan 8.150 nan 0.000 0.378 460 M N 0.803 120.455 119.600 0.086 0.000 2.238 460 M HA 0.125 4.603 4.480 -0.004 0.000 0.347 460 M C 1.877 178.232 176.300 0.091 0.000 1.173 460 M CA 0.323 55.709 55.300 0.143 0.000 1.147 460 M CB 0.506 33.159 32.600 0.088 0.000 1.547 460 M HN 0.726 nan 8.290 nan 0.000 0.455 461 R N 1.689 122.237 120.500 0.079 0.000 2.170 461 R HA -0.184 4.154 4.340 -0.004 0.000 0.242 461 R C 0.509 176.758 176.300 -0.084 0.000 1.145 461 R CA 2.041 58.098 56.100 -0.071 0.000 0.984 461 R CB -0.465 29.655 30.300 -0.300 0.000 0.869 461 R HN 0.667 nan 8.270 nan 0.000 0.455 462 D N -0.866 119.489 120.400 -0.075 0.000 2.339 462 D HA 0.096 4.734 4.640 -0.004 0.000 0.217 462 D C 1.104 177.395 176.300 -0.014 0.000 1.050 462 D CA 0.542 54.511 54.000 -0.051 0.000 0.856 462 D CB 0.329 41.099 40.800 -0.049 0.000 0.922 462 D HN 0.447 nan 8.370 nan 0.000 0.518 463 G N 0.743 109.543 108.800 -0.000 0.000 2.143 463 G HA2 -0.330 3.628 3.960 -0.004 0.000 0.249 463 G HA3 -0.330 3.628 3.960 -0.004 0.000 0.249 463 G C 0.903 175.817 174.900 0.024 0.000 0.981 463 G CA 0.622 45.727 45.100 0.008 0.000 0.665 463 G HN 0.638 nan 8.290 nan 0.000 0.528 464 S N 0.011 115.734 115.700 0.038 0.000 2.720 464 S HA 0.156 4.624 4.470 -0.004 0.000 0.222 464 S C 1.513 176.159 174.600 0.075 0.000 0.958 464 S CA 0.961 59.202 58.200 0.069 0.000 0.943 464 S CB 0.087 63.349 63.200 0.104 0.000 0.779 464 S HN 0.334 nan 8.310 nan 0.000 0.526 465 D N 3.539 123.972 120.400 0.054 0.000 2.268 465 D HA -0.231 4.406 4.640 -0.004 0.000 0.189 465 D C 1.931 178.277 176.300 0.077 0.000 1.010 465 D CA 2.215 56.251 54.000 0.059 0.000 0.862 465 D CB -0.708 40.118 40.800 0.044 0.000 0.943 465 D HN 0.662 nan 8.370 nan 0.000 0.451 466 A N 0.165 123.025 122.820 0.065 0.000 2.208 466 A HA 0.127 4.445 4.320 -0.004 0.000 0.209 466 A C 0.822 178.452 177.584 0.077 0.000 1.161 466 A CA -0.054 52.022 52.037 0.065 0.000 0.782 466 A CB 0.070 19.089 19.000 0.031 0.000 0.816 466 A HN 0.102 nan 8.150 nan 0.000 0.477 467 V N 2.264 122.243 119.914 0.107 0.000 2.458 467 V HA 0.047 4.165 4.120 -0.004 0.000 0.287 467 V C 1.311 177.506 176.094 0.168 0.000 1.009 467 V CA 1.014 63.387 62.300 0.121 0.000 1.091 467 V CB 0.544 32.482 31.823 0.191 0.000 0.960 467 V HN 0.603 nan 8.190 nan 0.000 0.476 468 S N 1.130 116.874 115.700 0.074 0.000 2.554 468 S HA 0.066 4.534 4.470 -0.004 0.000 0.226 468 S C 0.954 175.552 174.600 -0.002 0.000 0.980 468 S CA -0.369 57.880 58.200 0.081 0.000 0.939 468 S CB 0.058 63.291 63.200 0.054 0.000 0.832 468 S HN 0.714 nan 8.310 nan 0.000 0.486 469 D N 2.129 122.439 120.400 -0.150 0.000 2.149 469 D HA -0.113 4.525 4.640 -0.004 0.000 0.198 469 D C 1.105 177.254 176.300 -0.252 0.000 0.990 469 D CA 1.177 55.005 54.000 -0.286 0.000 0.839 469 D CB -0.286 40.207 40.800 -0.512 0.000 0.948 469 D HN 0.610 nan 8.370 nan 0.000 0.460 470 W N 1.721 123.004 121.300 -0.029 0.000 2.317 470 W HA -0.137 4.521 4.660 -0.003 0.000 0.318 470 W C -0.312 176.185 176.519 -0.036 0.000 1.227 470 W CA 0.874 58.198 57.345 -0.034 0.000 1.269 470 W CB -1.977 27.457 29.460 -0.042 0.000 1.155 470 W HN 0.171 nan 8.180 nan 0.000 0.484 471 P HA -0.153 nan 4.420 nan 0.000 0.218 471 P C 1.525 178.841 177.300 0.026 0.000 1.149 471 P CA 1.408 64.562 63.100 0.090 0.000 0.817 471 P CB -0.120 31.634 31.700 0.090 0.000 0.785 472 L N -0.782 120.445 121.223 0.007 0.000 2.046 472 L HA -0.105 4.233 4.340 -0.004 0.000 0.208 472 L C 2.834 179.687 176.870 -0.028 0.000 1.077 472 L CA 1.619 56.443 54.840 -0.026 0.000 0.747 472 L CB -1.697 40.333 42.059 -0.049 0.000 0.896 472 L HN -0.119 nan 8.230 nan 0.000 0.432 473 L N -0.550 120.658 121.223 -0.026 0.000 2.093 473 L HA -0.203 4.135 4.340 -0.004 0.000 0.208 473 L C 2.441 179.317 176.870 0.009 0.000 1.085 473 L CA 1.154 55.982 54.840 -0.019 0.000 0.755 473 L CB -0.638 41.403 42.059 -0.029 0.000 0.904 473 L HN 0.469 nan 8.230 nan 0.000 0.435 474 N N 0.835 119.553 118.700 0.030 0.000 2.120 474 N HA -0.198 4.539 4.740 -0.004 0.000 0.188 474 N C 1.800 177.298 175.510 -0.020 0.000 1.024 474 N CA 1.702 54.760 53.050 0.013 0.000 0.852 474 N CB 0.143 38.635 38.487 0.009 0.000 1.003 474 N HN 0.311 nan 8.380 nan 0.000 0.424 475 A N 1.029 123.829 122.820 -0.033 0.000 1.898 475 A HA -0.041 4.277 4.320 -0.004 0.000 0.216 475 A C 2.236 179.804 177.584 -0.026 0.000 1.181 475 A CA 0.724 52.734 52.037 -0.045 0.000 0.620 475 A CB -0.605 18.363 19.000 -0.054 0.000 0.819 475 A HN 0.282 nan 8.150 nan 0.000 0.442 476 L N -0.928 120.283 121.223 -0.021 0.000 2.046 476 L HA -0.117 4.221 4.340 -0.004 0.000 0.208 476 L C 2.376 179.243 176.870 -0.006 0.000 1.077 476 L CA 1.591 56.422 54.840 -0.016 0.000 0.747 476 L CB -1.030 41.016 42.059 -0.022 0.000 0.896 476 L HN 0.428 nan 8.230 nan 0.000 0.432 477 L N -0.500 120.721 121.223 -0.003 0.000 2.056 477 L HA -0.158 4.180 4.340 -0.004 0.000 0.207 477 L C 2.262 179.135 176.870 0.004 0.000 1.078 477 L CA 1.592 56.434 54.840 0.004 0.000 0.749 477 L CB -0.891 41.174 42.059 0.010 0.000 0.901 477 L HN 0.319 nan 8.230 nan 0.000 0.433 478 N N -1.039 117.658 118.700 -0.006 0.000 2.166 478 N HA -0.155 4.583 4.740 -0.004 0.000 0.186 478 N C 1.617 177.129 175.510 0.002 0.000 1.019 478 N CA 1.838 54.882 53.050 -0.010 0.000 0.856 478 N CB -0.119 38.348 38.487 -0.033 0.000 0.993 478 N HN 0.424 nan 8.380 nan 0.000 0.426 479 T N 0.793 115.350 114.554 0.004 0.000 2.777 479 T HA -0.012 4.336 4.350 -0.004 0.000 0.266 479 T C 1.947 176.666 174.700 0.031 0.000 1.040 479 T CA 1.227 63.335 62.100 0.014 0.000 1.141 479 T CB -0.189 68.684 68.868 0.007 0.000 0.868 479 T HN 0.313 nan 8.240 nan 0.000 0.444 480 A N 1.205 124.045 122.820 0.032 0.000 1.930 480 A HA 0.203 4.520 4.320 -0.004 0.000 0.217 480 A C 2.565 180.183 177.584 0.057 0.000 1.175 480 A CA 1.621 53.688 52.037 0.050 0.000 0.627 480 A CB -1.115 17.904 19.000 0.033 0.000 0.815 480 A HN 0.506 nan 8.150 nan 0.000 0.443 481 G N -1.543 107.280 108.800 0.039 0.000 2.448 481 G HA2 0.318 4.276 3.960 -0.004 0.000 0.218 481 G HA3 0.318 4.276 3.960 -0.004 0.000 0.218 481 G C 1.075 176.004 174.900 0.049 0.000 1.135 481 G CA 0.752 45.874 45.100 0.037 0.000 0.784 481 G HN 1.719 nan 8.290 nan 0.000 0.543 482 G N -1.247 107.584 108.800 0.051 0.000 2.186 482 G HA2 0.280 4.238 3.960 -0.004 0.000 0.130 482 G HA3 0.280 4.238 3.960 -0.004 0.000 0.130 482 G C 0.287 175.212 174.900 0.043 0.000 1.031 482 G CA 0.093 45.228 45.100 0.059 0.000 0.697 482 G HN 1.138 nan 8.290 nan 0.000 0.494 483 A N -0.380 122.453 122.820 0.022 0.000 2.406 483 A HA 0.709 5.027 4.320 -0.004 0.000 0.243 483 A C 1.651 179.259 177.584 0.041 0.000 1.082 483 A CA 1.278 53.312 52.037 -0.004 0.000 0.786 483 A CB 0.307 19.278 19.000 -0.049 0.000 1.029 483 A HN 0.742 nan 8.150 nan 0.000 0.495 484 T N 0.005 114.585 114.554 0.044 0.000 2.857 484 T HA 0.045 4.393 4.350 -0.004 0.000 0.266 484 T C 0.043 174.981 174.700 0.398 0.000 1.048 484 T CA 1.913 64.141 62.100 0.213 0.000 1.139 484 T CB -0.338 68.705 68.868 0.292 0.000 0.874 484 T HN 0.849 nan 8.240 nan 0.000 0.455 485 W N -0.147 121.193 121.300 0.065 0.000 3.259 485 W HA 0.693 5.351 4.660 -0.004 0.000 0.331 485 W C -2.077 174.445 176.519 0.005 0.000 1.144 485 W CA -1.300 56.072 57.345 0.046 0.000 1.227 485 W CB 0.880 30.391 29.460 0.085 0.000 1.371 485 W HN -0.330 nan 8.180 nan 0.000 0.491 486 V N 3.587 123.605 119.914 0.173 0.000 2.715 486 V HA 0.821 4.939 4.120 -0.004 0.000 0.310 486 V C -0.110 176.007 176.094 0.039 0.000 1.054 486 V CA -0.676 61.646 62.300 0.038 0.000 0.928 486 V CB 1.727 33.554 31.823 0.007 0.000 1.007 486 V HN 0.755 nan 8.190 nan 0.000 0.437 487 S N 3.463 119.136 115.700 -0.044 0.000 2.588 487 S HA 0.847 5.315 4.470 -0.004 0.000 0.275 487 S C -1.319 173.219 174.600 -0.104 0.000 1.130 487 S CA -0.823 57.349 58.200 -0.045 0.000 0.855 487 S CB 1.897 65.063 63.200 -0.058 0.000 1.116 487 S HN 0.514 nan 8.310 nan 0.000 0.472 488 L N 2.319 123.552 121.223 0.018 0.000 2.406 488 L HA 0.528 4.866 4.340 -0.004 0.000 0.270 488 L C -0.616 176.369 176.870 0.192 0.000 0.982 488 L CA -0.399 54.450 54.840 0.014 0.000 0.843 488 L CB 1.437 43.498 42.059 0.005 0.000 1.225 488 L HN 0.826 nan 8.230 nan 0.000 0.412 489 H N 1.458 120.473 119.070 -0.091 0.000 2.651 489 H HA 0.469 5.023 4.556 -0.004 0.000 0.353 489 H C -1.185 173.962 175.328 -0.303 0.000 1.178 489 H CA -0.879 55.103 56.048 -0.111 0.000 1.224 489 H CB 2.833 32.641 29.762 0.077 0.000 1.702 489 H HN 0.526 nan 8.280 nan 0.000 0.550 490 H N -0.367 118.684 119.070 -0.032 0.000 2.679 490 H HA 0.276 4.830 4.556 -0.003 0.000 0.360 490 H C 0.472 175.911 175.328 0.184 0.000 1.105 490 H CA 0.126 56.175 56.048 0.002 0.000 1.196 490 H CB 1.495 31.266 29.762 0.015 0.000 1.636 490 H HN 1.026 nan 8.280 nan 0.000 0.531 491 G N 3.149 111.874 108.800 -0.124 0.000 2.162 491 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.260 491 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.260 491 G C 0.604 175.698 174.900 0.324 0.000 0.976 491 G CA 0.239 45.268 45.100 -0.118 0.000 0.655 491 G HN 0.963 nan 8.290 nan 0.000 0.533 492 G N -1.292 107.849 108.800 0.569 0.000 2.441 492 G HA2 0.536 4.494 3.960 -0.004 0.000 0.243 492 G HA3 0.536 4.494 3.960 -0.004 0.000 0.243 492 G C 1.491 176.435 174.900 0.074 0.000 1.281 492 G CA 1.519 46.765 45.100 0.244 0.000 0.854 492 G HN 1.803 nan 8.290 nan 0.000 0.560 493 G N 0.352 109.151 108.800 -0.001 0.000 4.655 493 G HA2 -0.294 3.664 3.960 -0.004 0.000 0.220 493 G HA3 -0.294 3.664 3.960 -0.004 0.000 0.220 493 G C 1.384 176.303 174.900 0.032 0.000 1.403 493 G CA 1.283 46.370 45.100 -0.022 0.000 0.931 493 G HN 1.982 nan 8.290 nan 0.000 0.654 494 V N -0.418 119.581 119.914 0.141 0.000 3.621 494 V HA 0.631 4.749 4.120 -0.004 0.000 0.285 494 V C 1.410 177.657 176.094 0.255 0.000 1.346 494 V CA 0.762 63.168 62.300 0.177 0.000 1.104 494 V CB -0.450 31.466 31.823 0.155 0.000 0.913 494 V HN 2.562 nan 8.190 nan 0.000 0.432 495 G N 0.388 109.379 108.800 0.319 0.000 2.707 495 G HA2 -0.113 3.845 3.960 -0.004 0.000 0.686 495 G HA3 -0.113 3.845 3.960 -0.004 0.000 0.686 495 G C -0.528 174.299 174.900 -0.122 0.000 1.315 495 G CA -0.494 44.777 45.100 0.285 0.000 0.832 495 G HN 0.248 nan 8.290 nan 0.000 0.573 496 M N 1.146 120.223 119.600 -0.871 0.000 2.255 496 M HA 0.264 4.742 4.480 -0.004 0.000 0.356 496 M C 1.883 178.055 176.300 -0.213 0.000 1.338 496 M CA 2.126 56.903 55.300 -0.873 0.000 0.962 496 M CB -0.748 31.105 32.600 -1.246 0.000 1.877 496 M HN 2.574 nan 8.290 nan 0.000 0.463 497 G N 3.165 111.976 108.800 0.018 0.000 2.253 497 G HA2 -0.300 3.658 3.960 -0.004 0.000 0.251 497 G HA3 -0.300 3.658 3.960 -0.004 0.000 0.251 497 G C 0.418 175.171 174.900 -0.246 0.000 0.998 497 G CA 0.165 45.244 45.100 -0.036 0.000 0.621 497 G HN 0.630 nan 8.290 nan 0.000 0.524 498 F N 2.208 122.211 119.950 0.087 0.000 2.678 498 F HA 0.521 5.047 4.527 -0.003 0.000 0.305 498 F C 1.237 177.128 175.800 0.152 0.000 1.090 498 F CA 0.574 58.641 58.000 0.111 0.000 1.272 498 F CB 0.937 40.000 39.000 0.105 0.000 1.060 498 F HN 0.495 nan 8.300 nan 0.000 0.576 499 S N -0.596 115.298 115.700 0.323 0.000 2.567 499 S HA 0.633 5.101 4.470 -0.004 0.000 0.270 499 S C -1.270 173.556 174.600 0.377 0.000 1.152 499 S CA -0.846 57.563 58.200 0.348 0.000 0.835 499 S CB 2.270 65.706 63.200 0.394 0.000 1.115 499 S HN 0.107 nan 8.310 nan 0.000 0.459 500 Q N 0.752 120.743 119.800 0.317 0.000 2.289 500 Q HA 0.605 4.943 4.340 -0.004 0.000 0.270 500 Q C -1.594 174.501 176.000 0.158 0.000 1.038 500 Q CA -0.587 55.297 55.803 0.134 0.000 0.812 500 Q CB 2.176 30.969 28.738 0.092 0.000 1.300 500 Q HN 0.985 nan 8.270 nan 0.000 0.427 501 H N -1.542 117.623 119.070 0.159 0.000 3.017 501 H HA 0.753 5.307 4.556 -0.003 0.000 0.346 501 H C -1.164 174.142 175.328 -0.036 0.000 1.286 501 H CA -1.047 55.056 56.048 0.091 0.000 1.120 501 H CB 1.234 31.098 29.762 0.171 0.000 1.860 501 H HN 0.516 nan 8.280 nan 0.000 0.542 502 S N 0.226 115.847 115.700 -0.131 0.000 2.638 502 S HA 0.901 5.369 4.470 -0.004 0.000 0.302 502 S C -0.120 173.950 174.600 -0.883 0.000 1.096 502 S CA -0.411 57.548 58.200 -0.401 0.000 0.953 502 S CB 2.018 65.098 63.200 -0.200 0.000 1.107 502 S HN 1.223 nan 8.310 nan 0.000 0.503 503 G N 0.054 108.352 108.800 -0.835 0.000 2.605 503 G HA2 0.740 4.698 3.960 -0.004 0.000 0.296 503 G HA3 0.740 4.698 3.960 -0.004 0.000 0.296 503 G C -1.087 173.661 174.900 -0.254 0.000 1.304 503 G CA -1.025 43.708 45.100 -0.613 0.000 0.941 503 G HN 1.214 nan 8.290 nan 0.000 0.475 504 M N -0.484 119.002 119.600 -0.190 0.000 2.414 504 M HA 0.773 5.251 4.480 -0.004 0.000 0.287 504 M C -1.853 174.252 176.300 -0.325 0.000 1.181 504 M CA -0.992 54.177 55.300 -0.218 0.000 0.933 504 M CB 1.773 34.287 32.600 -0.144 0.000 1.732 504 M HN 0.506 nan 8.290 nan 0.000 0.486 505 V N 3.355 122.935 119.914 -0.556 0.000 2.808 505 V HA 0.740 4.858 4.120 -0.004 0.000 0.308 505 V C -1.324 174.435 176.094 -0.558 0.000 1.099 505 V CA -0.575 61.280 62.300 -0.741 0.000 0.920 505 V CB 2.125 32.963 31.823 -1.641 0.000 1.014 505 V HN 1.027 nan 8.190 nan 0.000 0.425 506 I N 3.787 124.172 120.570 -0.310 0.000 2.533 506 I HA 0.617 4.785 4.170 -0.004 0.000 0.290 506 I C -0.884 175.200 176.117 -0.055 0.000 1.056 506 I CA -0.724 60.496 61.300 -0.133 0.000 1.057 506 I CB 2.102 40.071 38.000 -0.051 0.000 1.240 506 I HN 0.407 nan 8.210 nan 0.000 0.423 507 V N 6.679 126.613 119.914 0.034 0.000 2.498 507 V HA 0.156 4.274 4.120 -0.004 0.000 0.279 507 V C -0.262 175.866 176.094 0.057 0.000 1.048 507 V CA -0.318 62.035 62.300 0.089 0.000 0.967 507 V CB 0.956 32.895 31.823 0.193 0.000 0.988 507 V HN 0.770 nan 8.190 nan 0.000 0.473 508 C N 4.735 124.052 119.300 0.027 0.000 2.176 508 C HA 0.321 4.779 4.460 -0.004 0.000 0.329 508 C C 1.018 175.979 174.990 -0.047 0.000 1.113 508 C CA -0.837 58.184 59.018 0.005 0.000 1.562 508 C CB -0.757 26.994 27.740 0.018 0.000 2.040 508 C HN 0.984 nan 8.230 nan 0.000 0.460 509 D N 0.382 120.763 120.400 -0.030 0.000 2.368 509 D HA 0.214 4.852 4.640 -0.004 0.000 0.218 509 D C 1.501 177.754 176.300 -0.079 0.000 1.112 509 D CA 0.462 54.406 54.000 -0.093 0.000 0.834 509 D CB -0.128 40.680 40.800 0.012 0.000 0.953 509 D HN 0.754 nan 8.370 nan 0.000 0.505 510 G N 0.395 109.166 108.800 -0.049 0.000 2.212 510 G HA2 -0.313 3.645 3.960 -0.004 0.000 0.266 510 G HA3 -0.313 3.645 3.960 -0.004 0.000 0.266 510 G C 0.603 175.500 174.900 -0.005 0.000 0.978 510 G CA 0.771 45.852 45.100 -0.032 0.000 0.632 510 G HN 0.804 nan 8.290 nan 0.000 0.537 511 T N -1.834 112.727 114.554 0.012 0.000 2.868 511 T HA 0.531 4.879 4.350 -0.004 0.000 0.292 511 T C 0.968 175.682 174.700 0.023 0.000 1.028 511 T CA 0.334 62.449 62.100 0.026 0.000 1.059 511 T CB 1.441 70.336 68.868 0.046 0.000 0.991 511 T HN -0.060 nan 8.240 nan 0.000 0.531 512 D N 0.730 121.144 120.400 0.024 0.000 2.144 512 D HA -0.050 4.588 4.640 -0.004 0.000 0.200 512 D C 1.949 178.264 176.300 0.025 0.000 0.978 512 D CA 1.106 55.118 54.000 0.020 0.000 0.833 512 D CB -0.118 40.693 40.800 0.018 0.000 0.961 512 D HN 0.701 nan 8.370 nan 0.000 0.470 513 E N 1.025 121.246 120.200 0.035 0.000 2.085 513 E HA -0.119 4.229 4.350 -0.004 0.000 0.194 513 E C 2.056 178.683 176.600 0.045 0.000 0.994 513 E CA 1.260 57.686 56.400 0.043 0.000 0.801 513 E CB -0.348 29.386 29.700 0.057 0.000 0.743 513 E HN 0.232 nan 8.360 nan 0.000 0.453 514 A N 1.002 123.849 122.820 0.045 0.000 1.877 514 A HA -0.120 4.198 4.320 -0.004 0.000 0.216 514 A C 2.402 180.003 177.584 0.028 0.000 1.186 514 A CA 2.005 54.068 52.037 0.043 0.000 0.620 514 A CB -1.006 18.019 19.000 0.041 0.000 0.822 514 A HN 0.293 nan 8.150 nan 0.000 0.443 515 A N -0.537 122.294 122.820 0.019 0.000 1.940 515 A HA -0.201 4.117 4.320 -0.004 0.000 0.219 515 A C 1.958 179.547 177.584 0.008 0.000 1.176 515 A CA 2.264 54.305 52.037 0.007 0.000 0.631 515 A CB -0.475 18.527 19.000 0.002 0.000 0.814 515 A HN 0.557 nan 8.150 nan 0.000 0.446 516 E N -0.086 120.123 120.200 0.016 0.000 2.072 516 E HA -0.124 4.224 4.350 -0.004 0.000 0.191 516 E C 2.244 178.856 176.600 0.020 0.000 0.985 516 E CA 1.384 57.793 56.400 0.016 0.000 0.801 516 E CB -0.152 29.560 29.700 0.020 0.000 0.750 516 E HN 0.626 nan 8.360 nan 0.000 0.452 517 R N -0.167 120.351 120.500 0.029 0.000 2.075 517 R HA -0.006 4.332 4.340 -0.004 0.000 0.232 517 R C 2.521 178.835 176.300 0.022 0.000 1.126 517 R CA 1.402 57.522 56.100 0.033 0.000 0.963 517 R CB -0.411 29.918 30.300 0.048 0.000 0.858 517 R HN 0.251 nan 8.270 nan 0.000 0.435 518 I N 0.987 121.568 120.570 0.018 0.000 2.208 518 I HA -0.291 3.877 4.170 -0.004 0.000 0.245 518 I C 2.647 178.763 176.117 -0.001 0.000 1.097 518 I CA 1.341 62.647 61.300 0.010 0.000 1.363 518 I CB -0.449 37.554 38.000 0.005 0.000 1.051 518 I HN 0.203 nan 8.210 nan 0.000 0.413 519 A N 1.663 124.479 122.820 -0.007 0.000 1.908 519 A HA -0.233 4.085 4.320 -0.004 0.000 0.218 519 A C 2.391 179.968 177.584 -0.013 0.000 1.181 519 A CA 2.089 54.116 52.037 -0.016 0.000 0.627 519 A CB -0.604 18.387 19.000 -0.015 0.000 0.818 519 A HN 0.553 nan 8.150 nan 0.000 0.445 520 R N -0.302 120.196 120.500 -0.003 0.000 2.090 520 R HA 0.039 4.377 4.340 -0.004 0.000 0.219 520 R C 1.922 178.221 176.300 -0.001 0.000 1.100 520 R CA 1.308 57.408 56.100 -0.001 0.000 0.991 520 R CB -1.217 29.086 30.300 0.006 0.000 0.893 520 R HN 0.509 nan 8.270 nan 0.000 0.443 521 V N 0.291 120.208 119.914 0.005 0.000 2.515 521 V HA -0.025 4.093 4.120 -0.004 0.000 0.250 521 V C 1.827 177.923 176.094 0.004 0.000 1.058 521 V CA 1.330 63.633 62.300 0.004 0.000 1.064 521 V CB -0.435 31.392 31.823 0.006 0.000 0.675 521 V HN 0.284 nan 8.190 nan 0.000 0.461 522 L N 0.106 121.332 121.223 0.005 0.000 2.554 522 L HA 0.046 4.384 4.340 -0.004 0.000 0.226 522 L C 2.333 179.177 176.870 -0.042 0.000 1.137 522 L CA 1.129 55.970 54.840 0.001 0.000 0.863 522 L CB -0.499 41.570 42.059 0.017 0.000 0.985 522 L HN 0.386 nan 8.230 nan 0.000 0.451 523 T N -1.187 113.347 114.554 -0.034 0.000 3.004 523 T HA 0.017 4.365 4.350 -0.004 0.000 0.243 523 T C 1.668 176.351 174.700 -0.029 0.000 1.020 523 T CA 0.420 62.495 62.100 -0.040 0.000 1.145 523 T CB 0.100 68.950 68.868 -0.030 0.000 0.876 523 T HN 0.230 nan 8.240 nan 0.000 0.449 524 N N 1.757 120.447 118.700 -0.016 0.000 2.142 524 N HA -0.084 4.654 4.740 -0.004 0.000 0.186 524 N C 1.604 177.107 175.510 -0.011 0.000 1.023 524 N CA 1.111 54.156 53.050 -0.007 0.000 0.852 524 N CB -0.585 37.902 38.487 0.001 0.000 0.998 524 N HN 0.330 nan 8.380 nan 0.000 0.424 525 D N 0.954 121.345 120.400 -0.016 0.000 2.103 525 D HA -0.093 4.545 4.640 -0.004 0.000 0.190 525 D C -0.935 175.340 176.300 -0.041 0.000 0.997 525 D CA 1.340 55.326 54.000 -0.024 0.000 0.833 525 D CB -0.818 39.973 40.800 -0.014 0.000 0.961 525 D HN 0.225 nan 8.370 nan 0.000 0.447 526 P HA 0.015 nan 4.420 nan 0.000 0.225 526 P C 1.588 178.853 177.300 -0.059 0.000 1.156 526 P CA 1.401 64.454 63.100 -0.079 0.000 0.787 526 P CB -0.201 31.434 31.700 -0.108 0.000 0.802 527 G N 1.042 109.819 108.800 -0.039 0.000 2.418 527 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.217 527 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.217 527 G C 1.651 176.549 174.900 -0.002 0.000 1.158 527 G CA 1.898 46.986 45.100 -0.020 0.000 0.771 527 G HN 0.387 nan 8.290 nan 0.000 0.545 528 T N -1.120 113.439 114.554 0.008 0.000 2.881 528 T HA 0.066 4.414 4.350 -0.004 0.000 0.270 528 T C 2.379 177.077 174.700 -0.003 0.000 1.068 528 T CA 1.578 63.703 62.100 0.042 0.000 1.131 528 T CB -0.448 68.460 68.868 0.067 0.000 0.871 528 T HN 0.235 nan 8.240 nan 0.000 0.479 529 G N 1.219 109.998 108.800 -0.035 0.000 2.414 529 G HA2 -0.088 3.870 3.960 -0.004 0.000 0.215 529 G HA3 -0.088 3.870 3.960 -0.004 0.000 0.215 529 G C 1.634 176.550 174.900 0.027 0.000 1.188 529 G CA 0.812 45.888 45.100 -0.040 0.000 0.783 529 G HN 0.466 nan 8.290 nan 0.000 0.537 530 V N 1.408 121.315 119.914 -0.011 0.000 2.287 530 V HA -0.270 3.848 4.120 -0.004 0.000 0.248 530 V C 2.719 178.817 176.094 0.008 0.000 1.053 530 V CA 2.285 64.586 62.300 0.003 0.000 1.027 530 V CB -0.545 31.270 31.823 -0.013 0.000 0.646 530 V HN 0.514 nan 8.190 nan 0.000 0.447 531 M N -0.129 119.464 119.600 -0.012 0.000 2.073 531 M HA -0.245 4.233 4.480 -0.004 0.000 0.258 531 M C 2.439 178.641 176.300 -0.162 0.000 1.070 531 M CA 2.060 57.350 55.300 -0.016 0.000 1.103 531 M CB -0.416 32.217 32.600 0.055 0.000 1.321 531 M HN 0.152 nan 8.290 nan 0.000 0.405 532 R N -0.581 119.702 120.500 -0.361 0.000 2.120 532 R HA -0.185 4.153 4.340 -0.004 0.000 0.234 532 R C 1.495 177.375 176.300 -0.700 0.000 1.123 532 R CA 2.099 57.611 56.100 -0.980 0.000 0.975 532 R CB -0.695 28.964 30.300 -1.069 0.000 0.866 532 R HN 0.608 nan 8.270 nan 0.000 0.446 533 H N -0.920 117.988 119.070 -0.269 0.000 2.497 533 H HA 0.200 4.754 4.556 -0.003 0.000 0.282 533 H C 1.733 177.099 175.328 0.063 0.000 1.003 533 H CA 1.045 57.065 56.048 -0.047 0.000 1.307 533 H CB 0.184 29.913 29.762 -0.055 0.000 1.437 533 H HN 0.312 nan 8.280 nan 0.000 0.544 534 A N 0.433 123.296 122.820 0.072 0.000 1.929 534 A HA -0.177 4.141 4.320 -0.004 0.000 0.216 534 A C 2.111 179.702 177.584 0.012 0.000 1.176 534 A CA 1.610 53.681 52.037 0.057 0.000 0.628 534 A CB -0.294 18.728 19.000 0.037 0.000 0.816 534 A HN 0.496 nan 8.150 nan 0.000 0.444 535 D N 0.361 120.739 120.400 -0.037 0.000 2.144 535 D HA -0.091 4.546 4.640 -0.004 0.000 0.199 535 D C 1.917 178.206 176.300 -0.018 0.000 0.984 535 D CA 1.293 55.294 54.000 0.003 0.000 0.834 535 D CB -0.039 40.797 40.800 0.061 0.000 0.955 535 D HN 0.340 nan 8.370 nan 0.000 0.465 536 A N -0.197 122.581 122.820 -0.070 0.000 2.119 536 A HA 0.235 4.553 4.320 -0.004 0.000 0.217 536 A C 1.838 179.304 177.584 -0.197 0.000 1.153 536 A CA 1.607 53.590 52.037 -0.089 0.000 0.692 536 A CB -0.266 18.723 19.000 -0.018 0.000 0.799 536 A HN 0.485 nan 8.150 nan 0.000 0.458 537 G N -3.049 105.665 108.800 -0.143 0.000 2.163 537 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.213 537 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.213 537 G C -0.136 174.624 174.900 -0.233 0.000 0.991 537 G CA -0.052 44.937 45.100 -0.185 0.000 0.653 537 G HN 0.346 nan 8.290 nan 0.000 0.518 538 Y N 2.102 122.406 120.300 0.006 0.000 2.537 538 Y HA 0.254 4.802 4.550 -0.004 0.000 0.339 538 Y C 1.644 177.548 175.900 0.008 0.000 1.066 538 Y CA 0.056 58.166 58.100 0.016 0.000 1.357 538 Y CB 0.604 39.094 38.460 0.050 0.000 1.175 538 Y HN 0.087 nan 8.280 nan 0.000 0.525 539 D N 2.741 123.209 120.400 0.114 0.000 2.149 539 D HA -0.212 4.426 4.640 -0.004 0.000 0.198 539 D C 2.101 178.446 176.300 0.074 0.000 0.990 539 D CA 1.569 55.609 54.000 0.067 0.000 0.839 539 D CB 0.138 40.962 40.800 0.039 0.000 0.948 539 D HN 0.639 nan 8.370 nan 0.000 0.460 540 I N 1.238 121.864 120.570 0.094 0.000 2.208 540 I HA -0.278 3.890 4.170 -0.004 0.000 0.245 540 I C 2.543 178.686 176.117 0.044 0.000 1.097 540 I CA 1.146 62.476 61.300 0.050 0.000 1.363 540 I CB -0.220 37.794 38.000 0.023 0.000 1.051 540 I HN -0.070 nan 8.210 nan 0.000 0.413 541 A N 0.842 123.710 122.820 0.081 0.000 1.930 541 A HA -0.122 4.195 4.320 -0.004 0.000 0.217 541 A C 2.287 179.903 177.584 0.054 0.000 1.175 541 A CA 1.299 53.377 52.037 0.068 0.000 0.627 541 A CB -0.706 18.379 19.000 0.141 0.000 0.815 541 A HN 0.381 nan 8.150 nan 0.000 0.443 542 I N -0.169 120.437 120.570 0.060 0.000 2.315 542 I HA -0.208 3.960 4.170 -0.004 0.000 0.248 542 I C 1.770 177.902 176.117 0.024 0.000 1.117 542 I CA 1.298 62.621 61.300 0.037 0.000 1.404 542 I CB -0.422 37.597 38.000 0.032 0.000 1.071 542 I HN 0.250 nan 8.210 nan 0.000 0.419 543 D N 0.260 120.675 120.400 0.024 0.000 2.097 543 D HA -0.196 4.442 4.640 -0.004 0.000 0.197 543 D C 2.207 178.512 176.300 0.008 0.000 0.984 543 D CA 1.223 55.231 54.000 0.014 0.000 0.826 543 D CB -0.563 40.244 40.800 0.012 0.000 0.973 543 D HN 0.378 nan 8.370 nan 0.000 0.460 544 C N 1.274 120.578 119.300 0.007 0.000 2.413 544 C HA -0.046 4.412 4.460 -0.004 0.000 0.276 544 C C 2.911 177.900 174.990 -0.002 0.000 1.248 544 C CA 1.416 60.433 59.018 -0.002 0.000 1.742 544 C CB -1.057 26.678 27.740 -0.008 0.000 2.017 544 C HN 0.329 nan 8.230 nan 0.000 0.481 545 A N 0.497 123.320 122.820 0.005 0.000 1.883 545 A HA -0.172 4.146 4.320 -0.004 0.000 0.217 545 A C 2.263 179.850 177.584 0.004 0.000 1.186 545 A CA 1.892 53.933 52.037 0.006 0.000 0.624 545 A CB -0.546 18.463 19.000 0.014 0.000 0.822 545 A HN 0.643 nan 8.150 nan 0.000 0.444 546 K N -0.131 120.272 120.400 0.006 0.000 2.025 546 K HA -0.133 4.185 4.320 -0.004 0.000 0.207 546 K C 1.876 178.476 176.600 -0.000 0.000 1.049 546 K CA 1.734 58.023 56.287 0.004 0.000 0.933 546 K CB -0.484 32.019 32.500 0.005 0.000 0.714 546 K HN 0.720 nan 8.250 nan 0.000 0.438 547 E N 0.643 120.842 120.200 -0.002 0.000 2.110 547 E HA -0.170 4.178 4.350 -0.004 0.000 0.193 547 E C 1.902 178.497 176.600 -0.008 0.000 0.988 547 E CA 0.847 57.244 56.400 -0.005 0.000 0.804 547 E CB 0.065 29.762 29.700 -0.005 0.000 0.745 547 E HN 0.200 nan 8.360 nan 0.000 0.458 548 Q N -0.596 119.198 119.800 -0.010 0.000 2.451 548 Q HA 0.041 4.379 4.340 -0.004 0.000 0.206 548 Q C 0.994 176.987 176.000 -0.011 0.000 0.947 548 Q CA 0.823 56.617 55.803 -0.014 0.000 0.937 548 Q CB 0.892 29.618 28.738 -0.020 0.000 1.025 548 Q HN 0.420 nan 8.270 nan 0.000 0.511 549 G N 1.377 110.173 108.800 -0.006 0.000 2.225 549 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.264 549 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.264 549 G C -0.043 174.856 174.900 -0.001 0.000 1.060 549 G CA -0.029 45.069 45.100 -0.004 0.000 0.833 549 G HN 0.265 nan 8.290 nan 0.000 0.498 550 L N 0.071 121.294 121.223 0.001 0.000 2.439 550 L HA 0.274 4.612 4.340 -0.004 0.000 0.269 550 L C 0.585 177.461 176.870 0.011 0.000 1.179 550 L CA -0.341 54.502 54.840 0.006 0.000 0.828 550 L CB 0.657 42.721 42.059 0.009 0.000 1.106 550 L HN 0.149 nan 8.230 nan 0.000 0.467 551 D N 4.130 124.538 120.400 0.013 0.000 2.524 551 D HA 0.218 4.856 4.640 -0.004 0.000 0.222 551 D C -0.532 175.782 176.300 0.024 0.000 1.142 551 D CA -0.166 53.843 54.000 0.015 0.000 0.973 551 D CB 0.156 40.964 40.800 0.012 0.000 1.025 551 D HN 0.263 nan 8.370 nan 0.000 0.519 552 L N 4.995 126.233 121.223 0.026 0.000 2.314 552 L HA 0.266 4.604 4.340 -0.004 0.000 0.275 552 L C -1.159 175.730 176.870 0.032 0.000 1.068 552 L CA -1.645 53.217 54.840 0.038 0.000 0.894 552 L CB 1.172 43.256 42.059 0.042 0.000 1.275 552 L HN 0.062 nan 8.230 nan 0.000 0.432 553 P HA -0.227 nan 4.420 nan 0.000 0.222 553 P C 0.855 178.168 177.300 0.022 0.000 1.157 553 P CA 1.520 64.633 63.100 0.022 0.000 0.905 553 P CB 0.149 31.861 31.700 0.020 0.000 0.792 554 M N -1.860 117.758 119.600 0.030 0.000 2.154 554 M HA 0.517 4.995 4.480 -0.004 0.000 0.251 554 M C 0.764 177.079 176.300 0.025 0.000 1.200 554 M CA -0.368 54.948 55.300 0.027 0.000 0.967 554 M CB -0.066 32.555 32.600 0.035 0.000 1.362 554 M HN -0.121 nan 8.290 nan 0.000 0.522 555 I N 0.000 120.582 120.570 0.020 0.000 2.984 555 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 555 I CA 0.000 nan 61.300 nan 0.000 1.566 555 I CB 0.000 nan 38.000 nan 0.000 1.214 555 I HN 0.000 nan 8.210 nan 0.000 0.494