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 3l8k_1_B DATA FIRST_RESID 0 DATA SEQUENCE SLKYDVVVIG AGGAGYHGAF RLAKAKYNVL MADPKGELGG NCLYSGCVPS DATA SEQUENCE KTVREVIQTA WRLTNIAXXX IPLDFSTVQD RKDYVQELRF KQHKRNMSQY DATA SEQUENCE ETLTFYKGYV KIKDPTHVIV KTDEGKEIEA ETRYMIIASG AETAKLRLPG DATA SEQUENCE VEYCLTSDDI FGYKTSFRKL PQDMVIIGAG YIGLEIASIF RLMGVQTHII DATA SEQUENCE EMLDRALITL EDQDIVNTLL SILKLNIKFN SPVTEVKKIK DDEYEVIYST DATA SEQUENCE KDGSKKSIFT NSVVLAAGRR PVIPEGAREI GLSISKTGIV VDETMKTNIP DATA SEQUENCE NVFATGDANG LAPYYHAAVR MSIAAANNIM ANGMPVDYVD VKSIPVTIYT DATA SEQUENCE IPSLSYVGIL PSKARKMGIE IVEAEYNMEE DVSAQIYGQK EGVLKLIFER DATA SEQUENCE GSMRLIGAWM IGVHSQYLIN ELGLAVAYGL NAKQLASFAE QHPSTNEIIS DATA SEQUENCE YTARKVIE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.617 174.600 0.028 0.000 1.055 0 S CA 0.000 58.242 58.200 0.069 0.000 1.107 0 S CB 0.000 63.281 63.200 0.135 0.000 0.593 1 L N 2.043 123.283 121.223 0.029 0.000 2.559 1 L HA 0.242 4.582 4.340 0.000 0.000 0.274 1 L C 0.529 177.324 176.870 -0.125 0.000 1.205 1 L CA 0.432 55.238 54.840 -0.058 0.000 0.907 1 L CB 0.174 42.256 42.059 0.038 0.000 1.153 1 L HN 0.571 nan 8.230 nan 0.000 0.490 2 K N 3.495 123.733 120.400 -0.269 0.000 2.185 2 K HA 0.520 4.841 4.320 0.000 0.000 0.269 2 K C -1.319 175.036 176.600 -0.409 0.000 0.987 2 K CA -0.601 55.558 56.287 -0.213 0.000 0.865 2 K CB 1.344 33.771 32.500 -0.123 0.000 1.090 2 K HN 0.262 nan 8.250 nan 0.000 0.450 3 Y N 0.329 120.641 120.300 0.020 0.000 2.570 3 Y HA 0.135 4.685 4.550 0.000 0.000 0.345 3 Y C 0.960 176.898 175.900 0.063 0.000 1.014 3 Y CA -0.739 57.391 58.100 0.049 0.000 1.063 3 Y CB 1.584 40.082 38.460 0.064 0.000 1.272 3 Y HN 0.607 nan 8.280 nan 0.000 0.477 4 D N 0.251 120.822 120.400 0.284 0.000 2.120 4 D HA 0.038 4.678 4.640 0.000 0.000 0.202 4 D C -0.278 176.222 176.300 0.332 0.000 0.972 4 D CA 1.496 55.670 54.000 0.290 0.000 0.837 4 D CB 0.455 41.463 40.800 0.347 0.000 0.989 4 D HN 0.127 nan 8.370 nan 0.000 0.469 5 V N 0.909 120.995 119.914 0.287 0.000 2.876 5 V HA 0.361 4.481 4.120 0.000 0.000 0.312 5 V C -0.229 175.931 176.094 0.110 0.000 1.085 5 V CA -0.875 61.548 62.300 0.205 0.000 0.945 5 V CB 2.942 34.840 31.823 0.125 0.000 1.017 5 V HN -0.247 nan 8.190 nan 0.000 0.428 6 V N 3.721 123.680 119.914 0.074 0.000 2.448 6 V HA 0.517 4.637 4.120 0.000 0.000 0.295 6 V C -0.434 175.674 176.094 0.023 0.000 1.025 6 V CA -0.574 61.727 62.300 0.002 0.000 0.859 6 V CB 1.970 33.792 31.823 -0.001 0.000 0.988 6 V HN 0.620 nan 8.190 nan 0.000 0.431 7 V N 6.514 126.433 119.914 0.007 0.000 2.357 7 V HA 0.474 4.594 4.120 0.000 0.000 0.284 7 V C -0.103 176.009 176.094 0.030 0.000 1.018 7 V CA -0.360 61.950 62.300 0.018 0.000 0.841 7 V CB 1.609 33.437 31.823 0.008 0.000 0.991 7 V HN 0.681 nan 8.190 nan 0.000 0.437 8 I N 4.980 125.570 120.570 0.034 0.000 2.291 8 I HA 0.695 4.866 4.170 0.000 0.000 0.290 8 I C 0.753 176.895 176.117 0.042 0.000 1.050 8 I CA 0.040 61.364 61.300 0.039 0.000 1.245 8 I CB 1.010 39.036 38.000 0.043 0.000 1.405 8 I HN 0.862 nan 8.210 nan 0.000 0.478 9 G N 4.402 113.234 108.800 0.053 0.000 2.906 9 G HA2 0.129 4.090 3.960 0.000 0.000 0.686 9 G HA3 0.129 4.090 3.960 0.000 0.000 0.686 9 G C -0.354 174.597 174.900 0.085 0.000 1.170 9 G CA -0.317 44.818 45.100 0.060 0.000 0.775 9 G HN 0.856 nan 8.290 nan 0.000 0.630 10 A N 1.306 124.197 122.820 0.118 0.000 2.637 10 A HA 0.782 5.103 4.320 0.000 0.000 0.293 10 A C 1.393 179.077 177.584 0.166 0.000 1.216 10 A CA 1.188 53.304 52.037 0.131 0.000 0.956 10 A CB -0.117 18.974 19.000 0.151 0.000 1.174 10 A HN 2.181 nan 8.150 nan 0.000 0.525 11 G N -1.150 107.735 108.800 0.143 0.000 2.553 11 G HA2 0.389 4.349 3.960 0.000 0.000 0.278 11 G HA3 0.389 4.349 3.960 0.000 0.000 0.278 11 G C 1.169 176.121 174.900 0.088 0.000 1.349 11 G CA 0.097 45.312 45.100 0.191 0.000 1.037 11 G HN 0.517 nan 8.290 nan 0.000 0.508 12 G N -0.339 108.486 108.800 0.041 0.000 2.469 12 G HA2 -0.007 3.953 3.960 0.000 0.000 0.220 12 G HA3 -0.007 3.953 3.960 0.000 0.000 0.220 12 G C 1.920 176.573 174.900 -0.411 0.000 1.136 12 G CA 1.702 46.550 45.100 -0.420 0.000 0.759 12 G HN 0.978 nan 8.290 nan 0.000 0.562 13 A N 0.191 122.855 122.820 -0.260 0.000 2.125 13 A HA 0.252 4.572 4.320 0.000 0.000 0.219 13 A C 2.401 179.880 177.584 -0.175 0.000 1.156 13 A CA 2.092 54.004 52.037 -0.209 0.000 0.671 13 A CB -0.405 18.520 19.000 -0.124 0.000 0.794 13 A HN 0.530 nan 8.150 nan 0.000 0.459 14 G N -1.372 107.331 108.800 -0.163 0.000 2.789 14 G HA2 0.119 4.079 3.960 0.000 0.000 0.207 14 G HA3 0.119 4.079 3.960 0.000 0.000 0.207 14 G C 1.417 176.212 174.900 -0.175 0.000 1.153 14 G CA 0.688 45.720 45.100 -0.113 0.000 0.847 14 G HN 0.698 nan 8.290 nan 0.000 0.615 15 Y N -0.241 119.877 120.300 -0.303 0.000 2.373 15 Y HA 0.133 4.683 4.550 0.000 0.000 0.293 15 Y C 2.473 177.884 175.900 -0.815 0.000 1.129 15 Y CA 1.400 59.146 58.100 -0.589 0.000 1.226 15 Y CB -0.484 37.517 38.460 -0.765 0.000 1.000 15 Y HN 0.216 nan 8.280 nan 0.000 0.549 16 H N 0.536 119.050 119.070 -0.926 0.000 2.357 16 H HA -0.054 4.502 4.556 0.000 0.000 0.301 16 H C 2.397 177.537 175.328 -0.314 0.000 1.082 16 H CA 1.420 57.106 56.048 -0.603 0.000 1.342 16 H CB -0.486 28.933 29.762 -0.570 0.000 1.389 16 H HN 0.608 nan 8.280 nan 0.000 0.511 17 G N 0.682 109.375 108.800 -0.179 0.000 2.421 17 G HA2 -0.211 3.750 3.960 0.000 0.000 0.216 17 G HA3 -0.211 3.750 3.960 0.000 0.000 0.216 17 G C 2.019 176.829 174.900 -0.150 0.000 1.171 17 G CA 1.115 46.113 45.100 -0.170 0.000 0.775 17 G HN 0.474 nan 8.290 nan 0.000 0.543 18 A N 0.676 123.415 122.820 -0.135 0.000 1.892 18 A HA -0.019 4.302 4.320 0.000 0.000 0.218 18 A C 2.190 179.752 177.584 -0.037 0.000 1.188 18 A CA 1.711 53.708 52.037 -0.066 0.000 0.631 18 A CB -0.641 18.350 19.000 -0.015 0.000 0.822 18 A HN 0.257 nan 8.150 nan 0.000 0.447 19 F N -0.170 119.585 119.950 -0.325 0.000 2.126 19 F HA -0.128 4.399 4.527 0.000 0.000 0.299 19 F C 2.452 177.961 175.800 -0.484 0.000 1.096 19 F CA 1.374 58.995 58.000 -0.632 0.000 1.255 19 F CB -0.806 37.960 39.000 -0.389 0.000 0.997 19 F HN 0.348 nan 8.300 nan 0.000 0.479 20 R N 0.368 120.839 120.500 -0.049 0.000 2.073 20 R HA -0.091 4.249 4.340 0.000 0.000 0.229 20 R C 2.217 178.452 176.300 -0.108 0.000 1.120 20 R CA 1.008 57.074 56.100 -0.056 0.000 0.967 20 R CB -0.459 29.803 30.300 -0.063 0.000 0.862 20 R HN 0.263 nan 8.270 nan 0.000 0.436 21 L N 0.643 121.765 121.223 -0.169 0.000 2.042 21 L HA -0.137 4.203 4.340 0.000 0.000 0.210 21 L C 2.737 179.594 176.870 -0.021 0.000 1.076 21 L CA 1.443 56.152 54.840 -0.218 0.000 0.749 21 L CB -0.533 41.369 42.059 -0.262 0.000 0.893 21 L HN 0.369 nan 8.230 nan 0.000 0.432 22 A N -0.180 122.612 122.820 -0.047 0.000 1.930 22 A HA -0.241 4.079 4.320 0.000 0.000 0.217 22 A C 2.288 179.939 177.584 0.111 0.000 1.175 22 A CA 1.836 53.882 52.037 0.014 0.000 0.627 22 A CB -0.370 18.553 19.000 -0.128 0.000 0.815 22 A HN 0.224 nan 8.150 nan 0.000 0.443 23 K N 0.256 120.702 120.400 0.076 0.000 2.097 23 K HA 0.009 4.330 4.320 0.000 0.000 0.206 23 K C 1.585 178.273 176.600 0.147 0.000 1.049 23 K CA 1.435 57.849 56.287 0.210 0.000 0.933 23 K CB -0.412 32.211 32.500 0.205 0.000 0.717 23 K HN 0.346 nan 8.250 nan 0.000 0.442 24 A N 0.077 122.976 122.820 0.132 0.000 2.259 24 A HA 0.099 4.419 4.320 0.000 0.000 0.208 24 A C -0.099 177.624 177.584 0.233 0.000 1.201 24 A CA 0.446 52.589 52.037 0.176 0.000 0.824 24 A CB -0.183 18.931 19.000 0.190 0.000 0.838 24 A HN 0.318 nan 8.150 nan 0.000 0.485 25 K N -2.476 118.044 120.400 0.201 0.000 3.434 25 K HA -0.185 4.135 4.320 0.000 0.000 0.303 25 K C -0.784 175.901 176.600 0.141 0.000 1.351 25 K CA 0.714 57.086 56.287 0.142 0.000 0.900 25 K CB -2.591 29.951 32.500 0.071 0.000 1.385 25 K HN 0.635 nan 8.250 nan 0.000 0.477 26 Y N 1.470 121.793 120.300 0.039 0.000 2.457 26 Y HA 0.075 4.625 4.550 0.000 0.000 0.341 26 Y C 1.413 177.358 175.900 0.076 0.000 1.240 26 Y CA -0.216 57.914 58.100 0.050 0.000 1.437 26 Y CB 0.457 38.938 38.460 0.034 0.000 1.328 26 Y HN -0.041 nan 8.280 nan 0.000 0.588 27 N N 1.772 120.602 118.700 0.216 0.000 2.414 27 N HA 0.279 5.019 4.740 0.000 0.000 0.256 27 N C -1.345 174.364 175.510 0.331 0.000 1.029 27 N CA -0.042 53.152 53.050 0.240 0.000 0.948 27 N CB 1.399 39.989 38.487 0.171 0.000 1.102 27 N HN 0.228 nan 8.380 nan 0.000 0.496 28 V N 2.840 122.914 119.914 0.267 0.000 2.735 28 V HA 0.431 4.551 4.120 0.000 0.000 0.310 28 V C -0.420 175.685 176.094 0.018 0.000 1.061 28 V CA -0.914 61.477 62.300 0.152 0.000 0.913 28 V CB 2.301 34.181 31.823 0.094 0.000 1.005 28 V HN 0.402 nan 8.190 nan 0.000 0.428 29 L N 5.204 126.308 121.223 -0.198 0.000 2.325 29 L HA 0.764 5.104 4.340 0.000 0.000 0.281 29 L C -0.626 176.170 176.870 -0.122 0.000 1.004 29 L CA -0.095 54.535 54.840 -0.350 0.000 0.823 29 L CB 1.336 42.880 42.059 -0.858 0.000 1.236 29 L HN 0.807 nan 8.230 nan 0.000 0.415 30 M N 4.715 124.311 119.600 -0.007 0.000 2.465 30 M HA 0.883 5.364 4.480 0.000 0.000 0.316 30 M C -1.345 174.999 176.300 0.073 0.000 1.121 30 M CA -0.352 55.009 55.300 0.101 0.000 0.934 30 M CB 1.979 34.717 32.600 0.230 0.000 1.692 30 M HN 0.787 nan 8.290 nan 0.000 0.444 31 A N 2.854 125.696 122.820 0.037 0.000 2.475 31 A HA 0.803 5.123 4.320 0.000 0.000 0.301 31 A C -1.882 175.689 177.584 -0.021 0.000 1.059 31 A CA -0.503 51.471 52.037 -0.104 0.000 0.710 31 A CB 1.586 20.541 19.000 -0.076 0.000 1.288 31 A HN 0.769 nan 8.150 nan 0.000 0.408 32 D N 1.724 122.069 120.400 -0.092 0.000 2.886 32 D HA 0.366 5.006 4.640 0.000 0.000 0.216 32 D C -2.364 173.825 176.300 -0.184 0.000 1.256 32 D CA -1.146 52.823 54.000 -0.052 0.000 0.844 32 D CB 2.572 43.455 40.800 0.138 0.000 1.669 32 D HN 0.147 nan 8.370 nan 0.000 0.513 33 P HA -0.060 nan 4.420 nan 0.000 0.223 33 P C 0.819 177.979 177.300 -0.233 0.000 1.151 33 P CA 0.711 63.527 63.100 -0.474 0.000 0.787 33 P CB 0.639 31.796 31.700 -0.905 0.000 0.788 34 K N -0.602 119.706 120.400 -0.153 0.000 2.211 34 K HA 0.055 4.375 4.320 0.000 0.000 0.203 34 K C 1.453 178.040 176.600 -0.021 0.000 1.050 34 K CA 0.859 57.083 56.287 -0.106 0.000 0.945 34 K CB -0.689 31.749 32.500 -0.104 0.000 0.732 34 K HN 0.150 nan 8.250 nan 0.000 0.451 35 G N 1.845 110.687 108.800 0.071 0.000 2.221 35 G HA2 -0.230 3.730 3.960 0.000 0.000 0.265 35 G HA3 -0.230 3.730 3.960 0.000 0.000 0.265 35 G C -0.479 174.557 174.900 0.227 0.000 1.041 35 G CA 0.359 45.594 45.100 0.225 0.000 0.807 35 G HN 0.239 nan 8.290 nan 0.000 0.502 36 E N -1.492 118.779 120.200 0.118 0.000 2.429 36 E HA 0.649 4.999 4.350 0.000 0.000 0.276 36 E C -0.387 176.181 176.600 -0.054 0.000 0.953 36 E CA -0.991 55.366 56.400 -0.072 0.000 0.787 36 E CB 1.411 30.936 29.700 -0.292 0.000 1.307 36 E HN 0.055 nan 8.360 nan 0.000 0.458 37 L N -0.011 121.140 121.223 -0.120 0.000 2.421 37 L HA 0.563 4.904 4.340 0.000 0.000 0.263 37 L C 1.471 178.395 176.870 0.090 0.000 1.122 37 L CA 1.081 55.820 54.840 -0.167 0.000 0.804 37 L CB 0.759 42.482 42.059 -0.560 0.000 1.150 37 L HN 0.920 nan 8.230 nan 0.000 0.457 38 G N -0.258 108.609 108.800 0.112 0.000 2.284 38 G HA2 0.136 4.096 3.960 0.000 0.000 0.201 38 G HA3 0.136 4.096 3.960 0.000 0.000 0.201 38 G C 0.662 175.734 174.900 0.287 0.000 0.998 38 G CA -0.007 45.247 45.100 0.257 0.000 0.651 38 G HN 1.387 nan 8.290 nan 0.000 0.489 39 G N 0.597 109.545 108.800 0.248 0.000 2.633 39 G HA2 -0.263 3.697 3.960 0.000 0.000 0.263 39 G HA3 -0.263 3.697 3.960 0.000 0.000 0.263 39 G C 0.753 175.796 174.900 0.237 0.000 1.310 39 G CA 0.675 45.900 45.100 0.208 0.000 0.914 39 G HN 0.953 nan 8.290 nan 0.000 0.569 40 N N -0.805 118.007 118.700 0.186 0.000 2.309 40 N HA -0.133 4.608 4.740 0.000 0.000 0.182 40 N C 2.263 177.897 175.510 0.206 0.000 1.018 40 N CA 1.619 54.788 53.050 0.198 0.000 0.876 40 N CB -0.657 37.913 38.487 0.137 0.000 0.972 40 N HN 0.712 nan 8.380 nan 0.000 0.434 41 C N 0.852 120.260 119.300 0.180 0.000 2.413 41 C HA -0.051 4.409 4.460 0.000 0.000 0.276 41 C C 2.618 177.639 174.990 0.052 0.000 1.236 41 C CA 0.483 59.571 59.018 0.116 0.000 1.735 41 C CB -1.132 26.686 27.740 0.131 0.000 2.031 41 C HN 0.349 nan 8.230 nan 0.000 0.474 42 L N -0.452 120.819 121.223 0.079 0.000 2.072 42 L HA 0.022 4.362 4.340 0.000 0.000 0.205 42 L C 2.164 179.083 176.870 0.080 0.000 1.079 42 L CA 1.994 56.844 54.840 0.018 0.000 0.752 42 L CB -1.439 40.658 42.059 0.064 0.000 0.906 42 L HN 0.535 nan 8.230 nan 0.000 0.436 43 Y N -0.454 119.940 120.300 0.156 0.000 2.263 43 Y HA -0.138 4.412 4.550 0.000 0.000 0.292 43 Y C 2.068 178.089 175.900 0.202 0.000 1.130 43 Y CA 1.634 59.876 58.100 0.237 0.000 1.179 43 Y CB 0.277 38.881 38.460 0.240 0.000 0.998 43 Y HN 0.470 nan 8.280 nan 0.000 0.532 44 S N -2.861 113.039 115.700 0.333 0.000 2.874 44 S HA 0.378 4.849 4.470 0.000 0.000 0.257 44 S C 0.617 175.342 174.600 0.208 0.000 0.975 44 S CA -0.054 58.324 58.200 0.297 0.000 1.326 44 S CB 0.028 63.427 63.200 0.331 0.000 1.215 44 S HN 0.310 nan 8.310 nan 0.000 0.679 45 G N 0.958 109.824 108.800 0.110 0.000 3.110 45 G HA2 0.293 4.253 3.960 0.000 0.000 0.207 45 G HA3 0.293 4.253 3.960 0.000 0.000 0.207 45 G C 0.990 175.831 174.900 -0.098 0.000 1.841 45 G CA 0.516 45.641 45.100 0.042 0.000 0.751 45 G HN 0.348 nan 8.290 nan 0.000 0.771 46 C N -0.336 118.913 119.300 -0.084 0.000 2.453 46 C HA 0.057 4.518 4.460 0.000 0.000 0.277 46 C C 3.165 178.002 174.990 -0.255 0.000 1.262 46 C CA 0.956 59.872 59.018 -0.169 0.000 1.718 46 C CB -0.785 26.888 27.740 -0.112 0.000 2.031 46 C HN 0.278 nan 8.230 nan 0.000 0.480 47 V N 2.465 122.244 119.914 -0.225 0.000 2.295 47 V HA -0.142 3.978 4.120 0.000 0.000 0.246 47 V C -0.122 175.842 176.094 -0.217 0.000 1.049 47 V CA 2.504 64.668 62.300 -0.227 0.000 1.024 47 V CB -1.878 29.811 31.823 -0.222 0.000 0.648 47 V HN 0.452 nan 8.190 nan 0.000 0.447 48 P HA -0.087 nan 4.420 nan 0.000 0.218 48 P C 2.017 179.134 177.300 -0.305 0.000 1.152 48 P CA 2.037 65.049 63.100 -0.145 0.000 0.826 48 P CB -0.186 31.512 31.700 -0.004 0.000 0.790 49 S N 0.263 115.572 115.700 -0.652 0.000 2.368 49 S HA -0.120 4.350 4.470 0.000 0.000 0.224 49 S C 1.969 176.284 174.600 -0.475 0.000 1.029 49 S CA 1.132 58.727 58.200 -1.008 0.000 0.988 49 S CB -0.921 61.590 63.200 -1.148 0.000 0.838 49 S HN -0.020 nan 8.310 nan 0.000 0.462 50 K N 1.370 121.524 120.400 -0.410 0.000 2.148 50 K HA 0.112 4.432 4.320 0.000 0.000 0.204 50 K C 2.339 178.816 176.600 -0.205 0.000 1.050 50 K CA 1.576 57.648 56.287 -0.358 0.000 0.942 50 K CB -1.152 31.064 32.500 -0.474 0.000 0.724 50 K HN 0.471 nan 8.250 nan 0.000 0.446 51 T N 0.412 114.865 114.554 -0.168 0.000 2.684 51 T HA -0.138 4.212 4.350 0.000 0.000 0.267 51 T C 1.883 176.560 174.700 -0.039 0.000 1.036 51 T CA 1.526 63.577 62.100 -0.083 0.000 1.148 51 T CB -0.350 68.481 68.868 -0.062 0.000 0.863 51 T HN -0.084 nan 8.240 nan 0.000 0.436 52 V N 1.398 121.300 119.914 -0.020 0.000 2.343 52 V HA -0.178 3.943 4.120 0.000 0.000 0.247 52 V C 2.624 178.724 176.094 0.009 0.000 1.051 52 V CA 1.837 64.170 62.300 0.055 0.000 1.036 52 V CB -0.627 31.330 31.823 0.223 0.000 0.654 52 V HN 0.374 nan 8.190 nan 0.000 0.451 53 R N 0.300 120.776 120.500 -0.041 0.000 2.083 53 R HA -0.209 4.131 4.340 0.000 0.000 0.237 53 R C 2.372 178.657 176.300 -0.024 0.000 1.137 53 R CA 2.238 58.311 56.100 -0.045 0.000 0.951 53 R CB -0.336 29.924 30.300 -0.068 0.000 0.851 53 R HN 0.633 nan 8.270 nan 0.000 0.434 54 E N -0.034 120.150 120.200 -0.026 0.000 2.072 54 E HA -0.076 4.274 4.350 0.000 0.000 0.191 54 E C 2.004 178.611 176.600 0.011 0.000 0.985 54 E CA 1.344 57.744 56.400 -0.000 0.000 0.801 54 E CB -0.780 28.922 29.700 0.003 0.000 0.750 54 E HN 0.262 nan 8.360 nan 0.000 0.452 55 V N 1.045 120.965 119.914 0.011 0.000 2.295 55 V HA -0.244 3.876 4.120 0.000 0.000 0.246 55 V C 2.826 178.943 176.094 0.038 0.000 1.049 55 V CA 2.084 64.398 62.300 0.023 0.000 1.024 55 V CB -0.570 31.266 31.823 0.022 0.000 0.648 55 V HN 0.790 nan 8.190 nan 0.000 0.447 56 I N -0.565 120.028 120.570 0.038 0.000 2.617 56 I HA -0.162 4.008 4.170 0.000 0.000 0.256 56 I C 2.276 178.440 176.117 0.078 0.000 1.167 56 I CA 1.728 63.062 61.300 0.057 0.000 1.469 56 I CB -0.866 37.154 38.000 0.032 0.000 1.098 56 I HN 0.331 nan 8.210 nan 0.000 0.436 57 Q N 0.707 120.531 119.800 0.042 0.000 2.172 57 Q HA -0.138 4.202 4.340 0.000 0.000 0.200 57 Q C 1.890 177.948 176.000 0.097 0.000 0.964 57 Q CA 1.975 57.812 55.803 0.057 0.000 0.855 57 Q CB -0.125 28.603 28.738 -0.016 0.000 0.918 57 Q HN 0.620 nan 8.270 nan 0.000 0.444 58 T N 0.354 114.939 114.554 0.052 0.000 2.777 58 T HA -0.085 4.265 4.350 0.000 0.000 0.266 58 T C 1.762 176.502 174.700 0.066 0.000 1.040 58 T CA 1.109 63.231 62.100 0.036 0.000 1.141 58 T CB -0.334 68.548 68.868 0.024 0.000 0.868 58 T HN 0.468 nan 8.240 nan 0.000 0.444 59 A N 0.387 123.259 122.820 0.087 0.000 1.877 59 A HA -0.124 4.196 4.320 0.000 0.000 0.216 59 A C 2.073 179.723 177.584 0.110 0.000 1.186 59 A CA 1.556 53.644 52.037 0.085 0.000 0.620 59 A CB -1.138 17.916 19.000 0.090 0.000 0.822 59 A HN 0.720 nan 8.150 nan 0.000 0.443 60 W N 0.449 121.738 121.300 -0.019 0.000 2.388 60 W HA -0.106 4.554 4.660 0.001 0.000 0.294 60 W C 2.385 178.893 176.519 -0.018 0.000 1.212 60 W CA 1.644 58.980 57.345 -0.015 0.000 1.271 60 W CB -0.056 29.393 29.460 -0.019 0.000 1.126 60 W HN 0.233 nan 8.180 nan 0.000 0.535 61 R N -0.277 120.355 120.500 0.219 0.000 2.083 61 R HA -0.212 4.128 4.340 0.000 0.000 0.237 61 R C 2.129 178.381 176.300 -0.080 0.000 1.137 61 R CA 1.819 57.944 56.100 0.042 0.000 0.951 61 R CB -1.138 29.145 30.300 -0.028 0.000 0.851 61 R HN 0.194 nan 8.270 nan 0.000 0.434 62 L N 0.615 121.814 121.223 -0.039 0.000 2.083 62 L HA -0.163 4.177 4.340 0.000 0.000 0.209 62 L C 2.041 178.840 176.870 -0.119 0.000 1.083 62 L CA 1.896 56.709 54.840 -0.045 0.000 0.752 62 L CB -0.653 41.398 42.059 -0.014 0.000 0.899 62 L HN 0.121 nan 8.230 nan 0.000 0.433 63 T N -0.671 113.767 114.554 -0.194 0.000 2.720 63 T HA -0.187 4.163 4.350 0.000 0.000 0.268 63 T C 1.711 176.215 174.700 -0.327 0.000 1.037 63 T CA 1.718 63.667 62.100 -0.250 0.000 1.144 63 T CB -0.267 68.418 68.868 -0.304 0.000 0.864 63 T HN 0.342 nan 8.240 nan 0.000 0.444 64 N N 0.138 118.536 118.700 -0.503 0.000 2.396 64 N HA 0.123 4.863 4.740 0.000 0.000 0.180 64 N C 1.513 176.894 175.510 -0.215 0.000 1.028 64 N CA 0.626 53.395 53.050 -0.469 0.000 0.893 64 N CB -0.063 37.992 38.487 -0.720 0.000 0.967 64 N HN 0.401 nan 8.380 nan 0.000 0.440 65 I N -0.729 119.756 120.570 -0.142 0.000 2.731 65 I HA 0.155 4.325 4.170 0.000 0.000 0.260 65 I C 1.001 177.084 176.117 -0.057 0.000 1.138 65 I CA -0.105 61.157 61.300 -0.063 0.000 1.461 65 I CB -0.009 37.985 38.000 -0.010 0.000 1.128 65 I HN 0.039 nan 8.210 nan 0.000 0.438 71 P HA 0.904 nan 4.420 nan 0.000 0.309 71 P C -1.754 175.562 177.300 0.026 0.000 1.438 71 P CA -0.649 62.465 63.100 0.024 0.000 1.059 71 P CB 2.616 34.328 31.700 0.021 0.000 1.231 72 L N 0.913 122.160 121.223 0.040 0.000 2.362 72 L HA 0.502 4.842 4.340 0.000 0.000 0.275 72 L C 0.348 177.255 176.870 0.061 0.000 0.998 72 L CA -0.290 54.575 54.840 0.041 0.000 0.820 72 L CB 1.691 43.779 42.059 0.049 0.000 1.270 72 L HN 0.736 nan 8.230 nan 0.000 0.415 73 D N 1.766 122.196 120.400 0.051 0.000 2.341 73 D HA 0.053 4.693 4.640 0.000 0.000 0.245 73 D C 0.574 176.942 176.300 0.112 0.000 1.106 73 D CA -0.346 53.700 54.000 0.076 0.000 0.905 73 D CB 0.840 41.665 40.800 0.043 0.000 1.202 73 D HN 0.581 nan 8.370 nan 0.000 0.426 74 F N 0.937 120.884 119.950 -0.004 0.000 2.202 74 F HA -0.139 4.388 4.527 0.000 0.000 0.301 74 F C 2.744 178.538 175.800 -0.010 0.000 1.082 74 F CA 2.332 60.331 58.000 -0.002 0.000 1.313 74 F CB -0.314 38.679 39.000 -0.011 0.000 1.024 74 F HN 0.398 nan 8.300 nan 0.000 0.495 75 S N -1.679 113.960 115.700 -0.102 0.000 2.399 75 S HA -0.182 4.288 4.470 0.000 0.000 0.231 75 S C 1.974 176.469 174.600 -0.175 0.000 1.022 75 S CA 1.574 59.662 58.200 -0.187 0.000 0.983 75 S CB -1.168 61.986 63.200 -0.077 0.000 0.803 75 S HN 0.413 nan 8.310 nan 0.000 0.480 76 T N 2.416 116.905 114.554 -0.109 0.000 2.777 76 T HA 0.000 4.350 4.350 0.000 0.000 0.266 76 T C 1.928 176.566 174.700 -0.105 0.000 1.040 76 T CA 1.345 63.394 62.100 -0.085 0.000 1.141 76 T CB -0.599 68.243 68.868 -0.044 0.000 0.868 76 T HN 0.303 nan 8.240 nan 0.000 0.444 77 V N 1.928 121.768 119.914 -0.123 0.000 2.252 77 V HA -0.220 3.900 4.120 0.000 0.000 0.249 77 V C 2.746 178.735 176.094 -0.175 0.000 1.056 77 V CA 1.636 63.864 62.300 -0.120 0.000 1.022 77 V CB -0.635 31.132 31.823 -0.094 0.000 0.641 77 V HN 0.441 nan 8.190 nan 0.000 0.445 78 Q N -0.538 119.049 119.800 -0.355 0.000 2.224 78 Q HA -0.178 4.162 4.340 0.000 0.000 0.203 78 Q C 2.013 177.941 176.000 -0.120 0.000 0.970 78 Q CA 1.296 56.934 55.803 -0.275 0.000 0.865 78 Q CB -0.482 28.001 28.738 -0.426 0.000 0.922 78 Q HN 0.663 nan 8.270 nan 0.000 0.445 79 D N 0.296 120.630 120.400 -0.110 0.000 2.144 79 D HA -0.135 4.505 4.640 0.000 0.000 0.200 79 D C 1.943 178.249 176.300 0.010 0.000 0.978 79 D CA 0.837 54.810 54.000 -0.043 0.000 0.833 79 D CB -0.001 40.767 40.800 -0.054 0.000 0.961 79 D HN 0.038 nan 8.370 nan 0.000 0.470 80 R N 1.510 122.004 120.500 -0.010 0.000 2.092 80 R HA -0.047 4.293 4.340 0.000 0.000 0.231 80 R C 1.917 178.270 176.300 0.088 0.000 1.119 80 R CA 1.256 57.377 56.100 0.036 0.000 0.970 80 R CB -0.262 30.037 30.300 -0.001 0.000 0.864 80 R HN 0.067 nan 8.270 nan 0.000 0.440 81 K N -0.055 120.371 120.400 0.043 0.000 2.057 81 K HA -0.143 4.178 4.320 0.000 0.000 0.207 81 K C 0.981 177.623 176.600 0.070 0.000 1.049 81 K CA 1.929 58.246 56.287 0.049 0.000 0.931 81 K CB -0.147 32.394 32.500 0.068 0.000 0.714 81 K HN 0.126 nan 8.250 nan 0.000 0.440 82 D N -0.253 120.208 120.400 0.101 0.000 2.144 82 D HA -0.169 4.471 4.640 0.000 0.000 0.200 82 D C 1.678 178.096 176.300 0.198 0.000 0.978 82 D CA 0.925 55.034 54.000 0.182 0.000 0.833 82 D CB -0.295 40.566 40.800 0.103 0.000 0.961 82 D HN 0.348 nan 8.370 nan 0.000 0.470 83 Y N 1.319 121.635 120.300 0.027 0.000 2.200 83 Y HA -0.193 4.357 4.550 0.001 0.000 0.290 83 Y C 2.060 177.928 175.900 -0.054 0.000 1.137 83 Y CA 1.124 59.224 58.100 0.001 0.000 1.163 83 Y CB -0.268 38.184 38.460 -0.013 0.000 0.988 83 Y HN -0.206 nan 8.280 nan 0.000 0.518 84 V N 0.937 120.785 119.914 -0.111 0.000 2.358 84 V HA -0.322 3.798 4.120 0.000 0.000 0.246 84 V C 2.265 178.135 176.094 -0.373 0.000 1.047 84 V CA 2.277 64.415 62.300 -0.270 0.000 1.035 84 V CB -0.795 30.965 31.823 -0.105 0.000 0.658 84 V HN 0.453 nan 8.190 nan 0.000 0.452 85 Q N -0.209 119.385 119.800 -0.343 0.000 2.050 85 Q HA -0.273 4.067 4.340 0.000 0.000 0.202 85 Q C 2.378 177.817 176.000 -0.935 0.000 0.980 85 Q CA 2.087 57.489 55.803 -0.669 0.000 0.840 85 Q CB -0.242 28.158 28.738 -0.563 0.000 0.898 85 Q HN 0.751 nan 8.270 nan 0.000 0.424 86 E N 0.513 120.416 120.200 -0.495 0.000 2.070 86 E HA -0.255 4.095 4.350 0.000 0.000 0.197 86 E C 1.959 178.392 176.600 -0.278 0.000 1.004 86 E CA 1.093 57.345 56.400 -0.246 0.000 0.805 86 E CB -0.091 29.612 29.700 0.004 0.000 0.744 86 E HN 0.218 nan 8.360 nan 0.000 0.451 87 L N 1.185 122.169 121.223 -0.399 0.000 2.079 87 L HA -0.158 4.182 4.340 0.000 0.000 0.210 87 L C 2.344 178.996 176.870 -0.363 0.000 1.081 87 L CA 1.748 56.355 54.840 -0.388 0.000 0.752 87 L CB -0.216 41.510 42.059 -0.555 0.000 0.896 87 L HN 0.054 nan 8.230 nan 0.000 0.433 88 R N -2.057 118.160 120.500 -0.471 0.000 2.153 88 R HA -0.061 4.279 4.340 0.000 0.000 0.218 88 R C 2.152 178.131 176.300 -0.535 0.000 1.072 88 R CA 0.965 56.739 56.100 -0.543 0.000 0.990 88 R CB -0.316 29.683 30.300 -0.503 0.000 0.889 88 R HN 0.264 nan 8.270 nan 0.000 0.452 89 F N 1.600 121.358 119.950 -0.319 0.000 2.102 89 F HA -0.147 4.380 4.527 0.000 0.000 0.298 89 F C 2.155 177.825 175.800 -0.218 0.000 1.105 89 F CA 1.231 59.093 58.000 -0.230 0.000 1.239 89 F CB -0.534 38.332 39.000 -0.223 0.000 0.991 89 F HN -0.136 nan 8.300 nan 0.000 0.474 90 K N -0.140 120.257 120.400 -0.005 0.000 2.152 90 K HA -0.241 4.079 4.320 0.000 0.000 0.206 90 K C 2.131 178.663 176.600 -0.113 0.000 1.048 90 K CA 1.481 57.736 56.287 -0.054 0.000 0.933 90 K CB -0.306 32.155 32.500 -0.064 0.000 0.721 90 K HN 0.350 nan 8.250 nan 0.000 0.447 91 Q N 0.023 119.690 119.800 -0.222 0.000 2.123 91 Q HA -0.167 4.173 4.340 0.000 0.000 0.199 91 Q C 1.732 177.627 176.000 -0.175 0.000 0.966 91 Q CA 1.226 56.891 55.803 -0.230 0.000 0.845 91 Q CB 0.144 28.689 28.738 -0.322 0.000 0.907 91 Q HN 0.451 nan 8.270 nan 0.000 0.439 92 H N 0.274 119.304 119.070 -0.067 0.000 2.389 92 H HA -0.013 4.544 4.556 0.000 0.000 0.299 92 H C 1.944 177.221 175.328 -0.086 0.000 1.081 92 H CA 1.049 57.027 56.048 -0.117 0.000 1.345 92 H CB 0.157 29.741 29.762 -0.297 0.000 1.393 92 H HN 0.123 nan 8.280 nan 0.000 0.520 93 K N 1.188 121.590 120.400 0.003 0.000 2.097 93 K HA -0.064 4.256 4.320 0.000 0.000 0.206 93 K C 2.324 178.906 176.600 -0.030 0.000 1.049 93 K CA 0.693 56.960 56.287 -0.033 0.000 0.933 93 K CB -0.219 32.259 32.500 -0.037 0.000 0.717 93 K HN 0.284 nan 8.250 nan 0.000 0.442 94 R N 0.758 121.236 120.500 -0.036 0.000 2.073 94 R HA -0.043 4.297 4.340 0.000 0.000 0.234 94 R C 2.023 178.283 176.300 -0.067 0.000 1.134 94 R CA 1.334 57.403 56.100 -0.051 0.000 0.952 94 R CB -0.247 30.020 30.300 -0.055 0.000 0.850 94 R HN 0.204 nan 8.270 nan 0.000 0.433 95 N N 0.654 119.339 118.700 -0.025 0.000 2.166 95 N HA -0.198 4.542 4.740 0.000 0.000 0.186 95 N C 1.703 177.096 175.510 -0.195 0.000 1.019 95 N CA 1.303 54.316 53.050 -0.061 0.000 0.856 95 N CB -0.157 38.411 38.487 0.136 0.000 0.993 95 N HN 0.233 nan 8.380 nan 0.000 0.426 96 M N 1.000 120.568 119.600 -0.054 0.000 2.159 96 M HA -0.132 4.348 4.480 0.000 0.000 0.263 96 M C 1.919 178.196 176.300 -0.038 0.000 1.063 96 M CA 1.317 56.604 55.300 -0.023 0.000 1.110 96 M CB -0.073 32.560 32.600 0.055 0.000 1.374 96 M HN 0.189 nan 8.290 nan 0.000 0.411 97 S N -0.385 115.268 115.700 -0.078 0.000 2.500 97 S HA -0.187 4.283 4.470 0.000 0.000 0.239 97 S C 1.503 176.009 174.600 -0.156 0.000 0.989 97 S CA 1.141 59.292 58.200 -0.082 0.000 0.951 97 S CB -0.602 62.556 63.200 -0.069 0.000 0.759 97 S HN 0.675 nan 8.310 nan 0.000 0.523 98 Q N -0.356 119.253 119.800 -0.317 0.000 2.369 98 Q HA 0.073 4.413 4.340 0.000 0.000 0.206 98 Q C -0.555 175.132 176.000 -0.521 0.000 0.963 98 Q CA 0.616 56.130 55.803 -0.482 0.000 0.894 98 Q CB -0.035 28.265 28.738 -0.729 0.000 0.965 98 Q HN 0.752 nan 8.270 nan 0.000 0.475 99 Y N 0.790 120.995 120.300 -0.160 0.000 2.717 99 Y HA 0.108 4.659 4.550 0.000 0.000 0.329 99 Y C 0.612 176.481 175.900 -0.050 0.000 1.017 99 Y CA -0.866 57.166 58.100 -0.114 0.000 1.275 99 Y CB 0.451 38.816 38.460 -0.158 0.000 1.109 99 Y HN 0.108 nan 8.280 nan 0.000 0.511 100 E N -0.704 119.541 120.200 0.075 0.000 2.171 100 E HA -0.226 4.124 4.350 0.000 0.000 0.197 100 E C 1.483 178.134 176.600 0.086 0.000 0.997 100 E CA 1.853 58.288 56.400 0.058 0.000 0.810 100 E CB -0.291 29.428 29.700 0.031 0.000 0.738 100 E HN 0.582 nan 8.360 nan 0.000 0.467 101 T N -1.401 113.223 114.554 0.117 0.000 3.188 101 T HA 0.248 4.598 4.350 0.000 0.000 0.250 101 T C 0.091 174.876 174.700 0.142 0.000 1.077 101 T CA -0.542 61.632 62.100 0.123 0.000 0.967 101 T CB -0.068 68.873 68.868 0.122 0.000 1.006 101 T HN 0.062 nan 8.240 nan 0.000 0.552 102 L N 2.018 123.321 121.223 0.132 0.000 2.305 102 L HA 0.627 4.967 4.340 0.000 0.000 0.284 102 L C -0.863 176.063 176.870 0.094 0.000 1.013 102 L CA -0.250 54.660 54.840 0.116 0.000 0.819 102 L CB 1.704 43.828 42.059 0.108 0.000 1.227 102 L HN 0.050 nan 8.230 nan 0.000 0.417 103 T N 5.798 120.389 114.554 0.062 0.000 2.771 103 T HA 0.456 4.807 4.350 0.000 0.000 0.281 103 T C -0.989 173.651 174.700 -0.101 0.000 0.982 103 T CA -0.025 62.047 62.100 -0.046 0.000 0.978 103 T CB 0.579 69.414 68.868 -0.054 0.000 0.930 103 T HN 0.383 nan 8.240 nan 0.000 0.447 104 F N 3.973 123.734 119.950 -0.315 0.000 2.482 104 F HA 0.660 5.187 4.527 0.000 0.000 0.331 104 F C -1.700 173.862 175.800 -0.396 0.000 1.115 104 F CA -1.541 56.307 58.000 -0.252 0.000 0.955 104 F CB 0.904 39.840 39.000 -0.108 0.000 1.136 104 F HN 0.464 nan 8.300 nan 0.000 0.452 105 Y N 3.792 123.582 120.300 -0.850 0.000 2.468 105 Y HA 0.375 4.926 4.550 0.000 0.000 0.342 105 Y C -0.244 175.078 175.900 -0.963 0.000 1.021 105 Y CA -1.221 56.456 58.100 -0.704 0.000 1.079 105 Y CB 1.619 39.870 38.460 -0.349 0.000 1.226 105 Y HN 0.455 nan 8.280 nan 0.000 0.460 106 K N 2.069 122.250 120.400 -0.365 0.000 2.273 106 K HA 0.601 4.921 4.320 0.000 0.000 0.287 106 K C -0.345 176.144 176.600 -0.184 0.000 1.089 106 K CA 0.106 56.231 56.287 -0.270 0.000 0.909 106 K CB -0.205 32.227 32.500 -0.114 0.000 1.123 106 K HN 0.967 nan 8.250 nan 0.000 0.473 107 G N 2.973 111.631 108.800 -0.236 0.000 2.316 107 G HA2 0.128 4.088 3.960 0.000 0.000 0.296 107 G HA3 0.128 4.088 3.960 0.000 0.000 0.296 107 G C -2.152 172.585 174.900 -0.272 0.000 1.399 107 G CA -0.900 44.084 45.100 -0.193 0.000 0.833 107 G HN 0.374 nan 8.290 nan 0.000 0.565 108 Y N -0.656 119.614 120.300 -0.049 0.000 2.334 108 Y HA 0.546 5.096 4.550 0.000 0.000 0.328 108 Y C 0.754 176.633 175.900 -0.035 0.000 1.130 108 Y CA -0.601 57.479 58.100 -0.033 0.000 1.163 108 Y CB 2.058 40.501 38.460 -0.027 0.000 1.207 108 Y HN 0.304 nan 8.280 nan 0.000 0.471 109 V N 3.896 123.890 119.914 0.132 0.000 2.439 109 V HA 0.321 4.441 4.120 0.000 0.000 0.282 109 V C -0.348 175.795 176.094 0.082 0.000 1.039 109 V CA -1.296 61.050 62.300 0.076 0.000 0.913 109 V CB 1.025 32.878 31.823 0.050 0.000 0.983 109 V HN 0.646 nan 8.190 nan 0.000 0.460 110 K N 4.890 125.321 120.400 0.053 0.000 2.182 110 K HA 0.635 4.955 4.320 0.000 0.000 0.262 110 K C -0.917 175.706 176.600 0.039 0.000 0.957 110 K CA -0.573 55.737 56.287 0.037 0.000 0.842 110 K CB 2.207 34.718 32.500 0.019 0.000 1.099 110 K HN 0.500 nan 8.250 nan 0.000 0.438 111 I N 3.101 123.694 120.570 0.038 0.000 2.365 111 I HA 0.078 4.248 4.170 0.000 0.000 0.291 111 I C 1.271 177.414 176.117 0.043 0.000 1.004 111 I CA -0.144 61.183 61.300 0.045 0.000 1.311 111 I CB 0.985 39.010 38.000 0.041 0.000 1.401 111 I HN 0.537 nan 8.210 nan 0.000 0.491 112 K N 3.417 123.854 120.400 0.061 0.000 2.286 112 K HA 0.138 4.458 4.320 0.000 0.000 0.203 112 K C -0.248 176.384 176.600 0.054 0.000 1.078 112 K CA 0.771 57.089 56.287 0.052 0.000 0.957 112 K CB 0.388 32.926 32.500 0.063 0.000 1.018 112 K HN 0.847 nan 8.250 nan 0.000 0.484 113 D N -2.172 118.285 120.400 0.094 0.000 2.626 113 D HA 0.183 4.823 4.640 0.000 0.000 0.278 113 D C -2.431 173.924 176.300 0.092 0.000 1.211 113 D CA -1.437 52.616 54.000 0.087 0.000 0.903 113 D CB 0.844 41.700 40.800 0.093 0.000 1.408 113 D HN -0.300 nan 8.370 nan 0.000 0.454 114 P HA -0.073 nan 4.420 nan 0.000 0.222 114 P C 0.727 178.042 177.300 0.026 0.000 1.142 114 P CA 1.578 64.701 63.100 0.040 0.000 0.788 114 P CB -0.146 31.567 31.700 0.020 0.000 0.767 115 T N -6.851 107.730 114.554 0.046 0.000 3.170 115 T HA 0.212 4.563 4.350 0.000 0.000 0.288 115 T C -0.015 174.516 174.700 -0.282 0.000 0.992 115 T CA -0.405 61.643 62.100 -0.085 0.000 0.909 115 T CB -0.487 68.314 68.868 -0.110 0.000 1.133 115 T HN 0.053 nan 8.240 nan 0.000 0.530 116 H N 0.709 119.797 119.070 0.031 0.000 2.771 116 H HA 0.701 5.257 4.556 0.000 0.000 0.361 116 H C -0.666 174.683 175.328 0.035 0.000 1.108 116 H CA -0.809 55.262 56.048 0.038 0.000 1.201 116 H CB 2.300 32.078 29.762 0.027 0.000 1.681 116 H HN 0.298 nan 8.280 nan 0.000 0.534 117 V N 0.542 120.533 119.914 0.130 0.000 3.078 117 V HA 0.752 4.872 4.120 0.000 0.000 0.311 117 V C -0.704 175.435 176.094 0.076 0.000 1.138 117 V CA -1.123 61.227 62.300 0.084 0.000 1.007 117 V CB 1.920 33.773 31.823 0.051 0.000 1.045 117 V HN 0.762 nan 8.190 nan 0.000 0.432 118 I N 0.841 121.439 120.570 0.047 0.000 2.608 118 I HA 0.879 5.049 4.170 0.000 0.000 0.295 118 I C -0.779 175.338 176.117 0.000 0.000 1.049 118 I CA -0.819 60.494 61.300 0.021 0.000 1.063 118 I CB 2.218 40.227 38.000 0.016 0.000 1.248 118 I HN 0.465 nan 8.210 nan 0.000 0.424 119 V N 4.805 124.694 119.914 -0.042 0.000 2.370 119 V HA 0.712 4.833 4.120 0.000 0.000 0.279 119 V C 0.608 176.654 176.094 -0.080 0.000 1.029 119 V CA -0.463 61.797 62.300 -0.068 0.000 0.870 119 V CB 0.701 32.437 31.823 -0.146 0.000 0.984 119 V HN 0.960 nan 8.190 nan 0.000 0.451 120 K N 2.146 122.538 120.400 -0.014 0.000 2.253 120 K HA 0.659 4.979 4.320 0.000 0.000 0.277 120 K C 0.302 176.905 176.600 0.006 0.000 1.053 120 K CA -0.150 56.138 56.287 0.000 0.000 0.892 120 K CB 0.942 33.467 32.500 0.041 0.000 1.102 120 K HN 0.932 nan 8.250 nan 0.000 0.469 121 T N -1.602 112.928 114.554 -0.040 0.000 2.912 121 T HA 0.291 4.641 4.350 0.000 0.000 0.280 121 T C 0.371 175.075 174.700 0.008 0.000 0.989 121 T CA -0.329 61.752 62.100 -0.032 0.000 0.995 121 T CB 1.047 69.875 68.868 -0.067 0.000 1.077 121 T HN 0.454 nan 8.240 nan 0.000 0.531 122 D N 0.830 121.238 120.400 0.013 0.000 2.084 122 D HA -0.024 4.617 4.640 0.000 0.000 0.194 122 D C 2.576 178.884 176.300 0.013 0.000 0.990 122 D CA 1.995 56.010 54.000 0.026 0.000 0.826 122 D CB -0.895 39.920 40.800 0.024 0.000 0.971 122 D HN 0.926 nan 8.370 nan 0.000 0.453 123 E N 0.247 120.450 120.200 0.005 0.000 2.301 123 E HA -0.142 4.208 4.350 0.000 0.000 0.202 123 E C 1.738 178.336 176.600 -0.003 0.000 1.017 123 E CA 2.048 58.449 56.400 0.002 0.000 0.831 123 E CB -1.112 28.587 29.700 -0.001 0.000 0.742 123 E HN 0.481 nan 8.360 nan 0.000 0.491 124 G N -0.856 107.941 108.800 -0.006 0.000 2.176 124 G HA2 -0.279 3.681 3.960 0.000 0.000 0.232 124 G HA3 -0.279 3.681 3.960 0.000 0.000 0.232 124 G C 0.518 175.405 174.900 -0.021 0.000 0.986 124 G CA 0.479 45.573 45.100 -0.009 0.000 0.643 124 G HN 0.680 nan 8.290 nan 0.000 0.522 125 K N 1.227 121.608 120.400 -0.032 0.000 2.485 125 K HA 0.329 4.649 4.320 0.000 0.000 0.277 125 K C 0.033 176.594 176.600 -0.066 0.000 0.990 125 K CA 0.560 56.817 56.287 -0.049 0.000 0.994 125 K CB 0.150 32.612 32.500 -0.064 0.000 0.906 125 K HN 0.422 nan 8.250 nan 0.000 0.488 126 E N 4.181 124.343 120.200 -0.064 0.000 2.220 126 E HA 0.199 4.550 4.350 0.000 0.000 0.256 126 E C -1.030 175.523 176.600 -0.078 0.000 0.881 126 E CA -0.698 55.661 56.400 -0.067 0.000 0.766 126 E CB 1.306 30.984 29.700 -0.037 0.000 1.187 126 E HN 0.319 nan 8.360 nan 0.000 0.419 127 I N 2.426 122.921 120.570 -0.126 0.000 2.304 127 I HA 0.147 4.318 4.170 0.000 0.000 0.291 127 I C 0.841 176.935 176.117 -0.038 0.000 1.018 127 I CA -0.008 61.226 61.300 -0.110 0.000 1.260 127 I CB 1.001 38.852 38.000 -0.248 0.000 1.390 127 I HN 0.517 nan 8.210 nan 0.000 0.475 128 E N 4.976 125.184 120.200 0.013 0.000 2.354 128 E HA 0.784 5.135 4.350 0.000 0.000 0.269 128 E C -0.417 176.250 176.600 0.111 0.000 1.036 128 E CA -0.219 56.217 56.400 0.061 0.000 0.876 128 E CB 1.179 30.918 29.700 0.066 0.000 1.009 128 E HN 0.903 nan 8.360 nan 0.000 0.416 129 A N 1.725 124.630 122.820 0.142 0.000 2.520 129 A HA 0.652 4.972 4.320 0.000 0.000 0.298 129 A C -0.639 177.024 177.584 0.132 0.000 1.051 129 A CA -0.449 51.707 52.037 0.199 0.000 0.690 129 A CB 1.544 20.701 19.000 0.262 0.000 1.281 129 A HN 0.713 nan 8.150 nan 0.000 0.402 130 E N 0.506 120.755 120.200 0.080 0.000 2.202 130 E HA 0.700 5.050 4.350 0.000 0.000 0.272 130 E C -0.848 175.742 176.600 -0.016 0.000 0.951 130 E CA -0.305 55.983 56.400 -0.187 0.000 0.813 130 E CB 1.772 31.325 29.700 -0.244 0.000 1.151 130 E HN 0.690 nan 8.360 nan 0.000 0.398 131 T N 1.944 116.443 114.554 -0.091 0.000 2.894 131 T HA 0.358 4.708 4.350 0.000 0.000 0.309 131 T C 0.274 174.949 174.700 -0.041 0.000 1.208 131 T CA -0.501 61.615 62.100 0.027 0.000 1.016 131 T CB 1.394 70.303 68.868 0.070 0.000 1.192 131 T HN 0.586 nan 8.240 nan 0.000 0.491 132 R N 1.002 121.501 120.500 -0.001 0.000 2.080 132 R HA 0.203 4.543 4.340 0.000 0.000 0.222 132 R C -0.194 175.891 176.300 -0.359 0.000 1.107 132 R CA 0.997 57.000 56.100 -0.163 0.000 0.980 132 R CB 0.174 30.415 30.300 -0.099 0.000 0.879 132 R HN 0.524 nan 8.270 nan 0.000 0.439 133 Y N -0.491 119.868 120.300 0.099 0.000 2.536 133 Y HA 0.473 5.023 4.550 0.000 0.000 0.347 133 Y C -0.093 175.865 175.900 0.096 0.000 1.000 133 Y CA -1.132 57.039 58.100 0.119 0.000 1.051 133 Y CB 1.733 40.264 38.460 0.118 0.000 1.259 133 Y HN -0.237 nan 8.280 nan 0.000 0.468 134 M N 3.638 123.410 119.600 0.287 0.000 2.535 134 M HA 0.580 5.060 4.480 0.000 0.000 0.314 134 M C -1.325 175.103 176.300 0.213 0.000 1.153 134 M CA -0.636 54.778 55.300 0.189 0.000 0.924 134 M CB 2.499 35.177 32.600 0.129 0.000 1.710 134 M HN 0.435 nan 8.290 nan 0.000 0.451 135 I N 3.550 124.192 120.570 0.120 0.000 2.382 135 I HA 0.400 4.570 4.170 0.000 0.000 0.285 135 I C -0.603 175.555 176.117 0.069 0.000 1.007 135 I CA -0.585 60.772 61.300 0.095 0.000 1.142 135 I CB 1.413 39.416 38.000 0.006 0.000 1.289 135 I HN 0.626 nan 8.210 nan 0.000 0.453 136 I N 6.192 126.808 120.570 0.077 0.000 2.322 136 I HA 0.267 4.437 4.170 0.000 0.000 0.292 136 I C 0.738 176.873 176.117 0.030 0.000 1.060 136 I CA 0.140 61.470 61.300 0.050 0.000 1.309 136 I CB 0.997 39.026 38.000 0.048 0.000 1.415 136 I HN 0.674 nan 8.210 nan 0.000 0.492 137 A N 4.196 127.028 122.820 0.020 0.000 2.956 137 A HA 0.270 4.590 4.320 0.000 0.000 0.294 137 A C 0.907 178.500 177.584 0.014 0.000 0.993 137 A CA -0.363 51.675 52.037 0.001 0.000 1.032 137 A CB -0.082 18.907 19.000 -0.019 0.000 1.129 137 A HN 0.689 nan 8.150 nan 0.000 0.505 138 S N -1.035 114.679 115.700 0.023 0.000 2.577 138 S HA 0.469 4.940 4.470 0.000 0.000 0.219 138 S C 1.227 175.848 174.600 0.034 0.000 0.962 138 S CA 0.547 58.769 58.200 0.036 0.000 0.921 138 S CB -0.393 62.834 63.200 0.046 0.000 0.789 138 S HN 2.080 nan 8.310 nan 0.000 0.497 139 G N 1.313 110.126 108.800 0.022 0.000 2.562 139 G HA2 0.209 4.169 3.960 0.000 0.000 0.250 139 G HA3 0.209 4.169 3.960 0.000 0.000 0.250 139 G C -0.122 174.792 174.900 0.024 0.000 1.269 139 G CA -0.199 44.915 45.100 0.024 0.000 0.919 139 G HN 1.587 nan 8.290 nan 0.000 0.574 140 A N -0.623 122.217 122.820 0.033 0.000 2.564 140 A HA 0.941 5.261 4.320 0.000 0.000 0.288 140 A C -0.363 177.246 177.584 0.042 0.000 1.164 140 A CA 0.660 52.716 52.037 0.031 0.000 0.712 140 A CB 1.644 20.659 19.000 0.025 0.000 1.303 140 A HN 1.907 nan 8.150 nan 0.000 0.418 141 E N -0.488 119.734 120.200 0.037 0.000 2.413 141 E HA 0.556 4.907 4.350 0.000 0.000 0.277 141 E C -1.207 175.412 176.600 0.031 0.000 0.958 141 E CA -0.876 55.546 56.400 0.037 0.000 0.779 141 E CB 1.164 30.883 29.700 0.032 0.000 1.278 141 E HN 0.403 nan 8.360 nan 0.000 0.456 142 T N 1.243 115.815 114.554 0.029 0.000 2.908 142 T HA 0.305 4.656 4.350 0.000 0.000 0.301 142 T C 0.486 175.191 174.700 0.009 0.000 1.019 142 T CA 0.189 62.300 62.100 0.017 0.000 1.152 142 T CB 0.594 69.469 68.868 0.012 0.000 0.966 142 T HN 0.606 nan 8.240 nan 0.000 0.540 143 A N 2.404 125.227 122.820 0.005 0.000 2.483 143 A HA 0.529 4.849 4.320 0.000 0.000 0.238 143 A C 0.839 178.419 177.584 -0.007 0.000 1.070 143 A CA -0.449 51.588 52.037 0.001 0.000 0.770 143 A CB -0.146 18.855 19.000 0.002 0.000 1.008 143 A HN 1.025 nan 8.150 nan 0.000 0.497 144 K N 1.142 121.537 120.400 -0.008 0.000 2.499 144 K HA 0.625 4.945 4.320 0.000 0.000 0.215 144 K C -0.256 176.334 176.600 -0.016 0.000 1.041 144 K CA 0.221 56.499 56.287 -0.014 0.000 1.031 144 K CB -0.217 32.275 32.500 -0.013 0.000 1.479 144 K HN 2.094 nan 8.250 nan 0.000 0.518 145 L N 0.534 121.746 121.223 -0.018 0.000 2.453 145 L HA 0.783 5.123 4.340 0.000 0.000 0.272 145 L C 0.993 177.850 176.870 -0.021 0.000 1.182 145 L CA -0.173 54.656 54.840 -0.017 0.000 0.858 145 L CB -0.653 41.395 42.059 -0.018 0.000 1.120 145 L HN 1.052 nan 8.230 nan 0.000 0.474 146 R N 4.258 124.748 120.500 -0.017 0.000 2.287 146 R HA 0.696 5.036 4.340 0.000 0.000 0.327 146 R C -0.667 175.622 176.300 -0.018 0.000 1.109 146 R CA 0.299 56.386 56.100 -0.020 0.000 1.013 146 R CB -0.110 30.180 30.300 -0.017 0.000 1.126 146 R HN 1.886 nan 8.270 nan 0.000 0.503 147 L N -0.441 120.768 121.223 -0.023 0.000 2.469 147 L HA 0.827 5.167 4.340 0.000 0.000 0.256 147 L C -2.731 174.125 176.870 -0.023 0.000 1.006 147 L CA -2.727 52.103 54.840 -0.016 0.000 0.832 147 L CB 1.868 43.922 42.059 -0.007 0.000 1.421 147 L HN 0.205 nan 8.230 nan 0.000 0.410 148 P HA 0.233 nan 4.420 nan 0.000 0.262 148 P C 0.871 178.170 177.300 -0.001 0.000 1.199 148 P CA 1.129 64.222 63.100 -0.012 0.000 0.763 148 P CB 0.797 32.502 31.700 0.008 0.000 0.790 149 G N 2.078 110.845 108.800 -0.055 0.000 2.159 149 G HA2 -0.297 3.663 3.960 0.000 0.000 0.227 149 G HA3 -0.297 3.663 3.960 0.000 0.000 0.227 149 G C 0.785 175.629 174.900 -0.094 0.000 0.986 149 G CA 0.020 45.088 45.100 -0.054 0.000 0.651 149 G HN 0.499 nan 8.290 nan 0.000 0.523 150 V N 1.803 121.656 119.914 -0.102 0.000 2.469 150 V HA -0.163 3.957 4.120 0.000 0.000 0.251 150 V C 2.831 178.848 176.094 -0.129 0.000 1.064 150 V CA 3.056 65.304 62.300 -0.088 0.000 1.066 150 V CB -0.077 31.704 31.823 -0.071 0.000 0.667 150 V HN 0.725 nan 8.190 nan 0.000 0.461 151 E N -0.690 119.371 120.200 -0.232 0.000 2.209 151 E HA -0.280 4.070 4.350 0.000 0.000 0.196 151 E C 1.824 178.300 176.600 -0.207 0.000 0.993 151 E CA 1.880 58.127 56.400 -0.256 0.000 0.819 151 E CB -0.758 28.730 29.700 -0.352 0.000 0.745 151 E HN 0.759 nan 8.360 nan 0.000 0.477 152 Y N 1.038 121.330 120.300 -0.014 0.000 2.544 152 Y HA 0.121 4.671 4.550 0.001 0.000 0.286 152 Y C 1.338 177.132 175.900 -0.177 0.000 1.141 152 Y CA -0.961 57.117 58.100 -0.037 0.000 1.299 152 Y CB -0.340 38.149 38.460 0.049 0.000 1.030 152 Y HN -0.003 nan 8.280 nan 0.000 0.543 153 C N 2.150 121.427 119.300 -0.039 0.000 2.593 153 C HA 0.297 4.757 4.460 0.000 0.000 0.409 153 C C 0.757 175.672 174.990 -0.125 0.000 1.304 153 C CA -1.294 57.653 59.018 -0.119 0.000 2.007 153 C CB -0.826 26.854 27.740 -0.100 0.000 2.614 153 C HN 0.211 nan 8.230 nan 0.000 0.585 154 L N 3.382 124.493 121.223 -0.187 0.000 2.395 154 L HA 0.441 4.782 4.340 0.000 0.000 0.269 154 L C 0.993 177.748 176.870 -0.192 0.000 1.133 154 L CA 0.242 54.952 54.840 -0.217 0.000 0.812 154 L CB 0.953 42.791 42.059 -0.369 0.000 1.125 154 L HN 0.863 nan 8.230 nan 0.000 0.452 155 T N -2.677 111.785 114.554 -0.153 0.000 2.937 155 T HA 0.212 4.562 4.350 0.000 0.000 0.283 155 T C 1.096 175.726 174.700 -0.117 0.000 1.012 155 T CA -0.162 61.872 62.100 -0.109 0.000 0.997 155 T CB 1.564 70.403 68.868 -0.049 0.000 1.136 155 T HN 0.632 nan 8.240 nan 0.000 0.551 156 S N 0.054 115.730 115.700 -0.040 0.000 2.419 156 S HA -0.169 4.301 4.470 0.000 0.000 0.235 156 S C 1.213 175.887 174.600 0.123 0.000 1.019 156 S CA 1.503 59.736 58.200 0.055 0.000 0.982 156 S CB -0.920 62.407 63.200 0.212 0.000 0.789 156 S HN 0.790 nan 8.310 nan 0.000 0.490 157 D N 2.089 122.549 120.400 0.099 0.000 2.123 157 D HA -0.090 4.550 4.640 0.000 0.000 0.196 157 D C 1.718 178.079 176.300 0.102 0.000 0.992 157 D CA 1.577 55.661 54.000 0.139 0.000 0.833 157 D CB -0.252 40.617 40.800 0.114 0.000 0.954 157 D HN 0.476 nan 8.370 nan 0.000 0.455 158 D N -0.115 120.286 120.400 0.002 0.000 2.178 158 D HA -0.095 4.545 4.640 0.000 0.000 0.201 158 D C 2.102 178.358 176.300 -0.075 0.000 0.980 158 D CA 0.691 54.672 54.000 -0.031 0.000 0.842 158 D CB 0.112 40.846 40.800 -0.110 0.000 0.948 158 D HN 0.312 nan 8.370 nan 0.000 0.472 159 I N -0.414 120.019 120.570 -0.229 0.000 2.400 159 I HA -0.162 4.008 4.170 0.000 0.000 0.248 159 I C 1.316 177.308 176.117 -0.209 0.000 1.109 159 I CA 0.783 61.846 61.300 -0.395 0.000 1.425 159 I CB 0.139 37.674 38.000 -0.775 0.000 1.094 159 I HN -0.129 nan 8.210 nan 0.000 0.425 160 F N 0.486 120.538 119.950 0.170 0.000 2.682 160 F HA 0.352 4.879 4.527 0.000 0.000 0.308 160 F C 1.527 177.419 175.800 0.153 0.000 1.093 160 F CA -0.677 57.425 58.000 0.170 0.000 1.244 160 F CB -0.632 38.450 39.000 0.137 0.000 1.052 160 F HN -0.178 nan 8.300 nan 0.000 0.573 161 G N -0.141 108.842 108.800 0.306 0.000 2.484 161 G HA2 -0.098 3.863 3.960 0.000 0.000 0.235 161 G HA3 -0.098 3.863 3.960 0.000 0.000 0.235 161 G C -0.732 174.305 174.900 0.227 0.000 1.282 161 G CA -0.177 45.105 45.100 0.304 0.000 0.857 161 G HN 0.194 nan 8.290 nan 0.000 0.571 162 Y N 2.057 122.322 120.300 -0.059 0.000 2.721 162 Y HA 0.057 4.607 4.550 0.000 0.000 0.329 162 Y C 1.337 177.234 175.900 -0.005 0.000 1.211 162 Y CA 0.182 58.195 58.100 -0.145 0.000 1.512 162 Y CB 0.426 38.603 38.460 -0.472 0.000 1.249 162 Y HN 0.671 nan 8.280 nan 0.000 0.549 163 K N 2.737 122.899 120.400 -0.398 0.000 3.160 163 K HA -0.244 4.076 4.320 0.000 0.000 0.280 163 K C 0.219 176.759 176.600 -0.101 0.000 1.154 163 K CA 1.087 57.149 56.287 -0.375 0.000 0.822 163 K CB -1.944 30.202 32.500 -0.591 0.000 1.239 163 K HN 0.884 nan 8.250 nan 0.000 0.489 164 T N 0.315 114.875 114.554 0.010 0.000 2.937 164 T HA 0.073 4.423 4.350 0.000 0.000 0.316 164 T C 1.550 176.297 174.700 0.079 0.000 1.079 164 T CA 0.875 63.029 62.100 0.090 0.000 1.131 164 T CB 0.650 69.616 68.868 0.163 0.000 1.000 164 T HN 0.383 nan 8.240 nan 0.000 0.549 165 S N 4.098 119.859 115.700 0.103 0.000 2.522 165 S HA 0.019 4.489 4.470 0.000 0.000 0.227 165 S C 0.662 175.352 174.600 0.150 0.000 0.986 165 S CA -0.250 58.008 58.200 0.097 0.000 0.929 165 S CB -0.446 62.809 63.200 0.092 0.000 0.769 165 S HN 0.674 nan 8.310 nan 0.000 0.529 166 F N 3.344 123.328 119.950 0.058 0.000 2.556 166 F HA 0.413 4.940 4.527 0.000 0.000 0.344 166 F C 1.093 177.003 175.800 0.184 0.000 1.255 166 F CA -0.637 57.423 58.000 0.100 0.000 1.091 166 F CB -0.114 38.931 39.000 0.074 0.000 1.325 166 F HN 0.011 nan 8.300 nan 0.000 0.627 167 R N 3.926 124.347 120.500 -0.133 0.000 2.566 167 R HA 0.146 4.486 4.340 0.000 0.000 0.388 167 R C -0.520 175.783 176.300 0.006 0.000 0.989 167 R CA -0.281 55.772 56.100 -0.077 0.000 1.164 167 R CB 0.611 30.875 30.300 -0.060 0.000 1.459 167 R HN 0.436 nan 8.270 nan 0.000 0.553 168 K N 1.001 121.298 120.400 -0.171 0.000 2.501 168 K HA 0.314 4.634 4.320 0.000 0.000 0.252 168 K C -1.236 175.142 176.600 -0.370 0.000 0.934 168 K CA -0.583 55.632 56.287 -0.121 0.000 0.797 168 K CB 1.639 34.093 32.500 -0.076 0.000 1.270 168 K HN -0.068 nan 8.250 nan 0.000 0.431 169 L N 5.563 126.621 121.223 -0.274 0.000 2.319 169 L HA 0.357 4.698 4.340 0.000 0.000 0.280 169 L C -1.591 175.204 176.870 -0.125 0.000 1.099 169 L CA -1.830 52.827 54.840 -0.305 0.000 0.828 169 L CB 0.774 42.682 42.059 -0.250 0.000 1.150 169 L HN 0.658 nan 8.230 nan 0.000 0.442 170 P HA 0.055 nan 4.420 nan 0.000 0.272 170 P C -0.272 177.027 177.300 -0.002 0.000 1.240 170 P CA -0.450 62.648 63.100 -0.004 0.000 0.791 170 P CB 1.105 32.820 31.700 0.025 0.000 0.978 171 Q N 0.109 119.923 119.800 0.023 0.000 2.212 171 Q HA 0.013 4.353 4.340 0.000 0.000 0.199 171 Q C 0.142 176.170 176.000 0.047 0.000 0.950 171 Q CA 1.332 57.154 55.803 0.031 0.000 0.863 171 Q CB 0.084 28.844 28.738 0.036 0.000 0.944 171 Q HN 0.627 nan 8.270 nan 0.000 0.465 172 D N -0.738 119.700 120.400 0.064 0.000 2.671 172 D HA 0.478 5.118 4.640 0.000 0.000 0.232 172 D C -1.320 175.027 176.300 0.079 0.000 1.114 172 D CA -0.327 53.734 54.000 0.102 0.000 0.858 172 D CB 1.728 42.619 40.800 0.152 0.000 1.544 172 D HN -0.149 nan 8.370 nan 0.000 0.471 173 M N 3.764 123.414 119.600 0.084 0.000 2.324 173 M HA 0.471 4.951 4.480 0.000 0.000 0.288 173 M C -2.064 174.273 176.300 0.062 0.000 1.097 173 M CA -0.748 54.556 55.300 0.007 0.000 0.928 173 M CB 1.844 34.385 32.600 -0.099 0.000 1.648 173 M HN 0.214 nan 8.290 nan 0.000 0.460 174 V N 5.909 125.828 119.914 0.010 0.000 2.435 174 V HA 0.537 4.657 4.120 0.000 0.000 0.290 174 V C -0.460 175.593 176.094 -0.069 0.000 1.030 174 V CA -0.469 61.832 62.300 0.003 0.000 0.881 174 V CB 1.866 33.671 31.823 -0.030 0.000 0.983 174 V HN 0.757 nan 8.190 nan 0.000 0.445 175 I N 5.713 126.242 120.570 -0.068 0.000 2.389 175 I HA 0.457 4.627 4.170 0.000 0.000 0.288 175 I C -0.385 175.675 176.117 -0.095 0.000 0.999 175 I CA -0.271 60.975 61.300 -0.091 0.000 1.129 175 I CB 1.742 39.697 38.000 -0.076 0.000 1.288 175 I HN 0.411 nan 8.210 nan 0.000 0.444 176 I N 6.215 126.729 120.570 -0.094 0.000 2.287 176 I HA 0.597 4.767 4.170 0.000 0.000 0.290 176 I C 0.452 176.526 176.117 -0.072 0.000 1.069 176 I CA -0.204 61.044 61.300 -0.087 0.000 1.237 176 I CB 0.666 38.621 38.000 -0.076 0.000 1.418 176 I HN 0.822 nan 8.210 nan 0.000 0.481 177 G N 4.232 112.990 108.800 -0.071 0.000 3.101 177 G HA2 0.168 4.128 3.960 0.000 0.000 0.672 177 G HA3 0.168 4.128 3.960 0.000 0.000 0.672 177 G C -0.360 174.517 174.900 -0.039 0.000 1.331 177 G CA -0.324 44.749 45.100 -0.045 0.000 0.925 177 G HN 0.760 nan 8.290 nan 0.000 0.596 178 A N 1.285 124.102 122.820 -0.006 0.000 2.545 178 A HA 0.750 5.070 4.320 0.000 0.000 0.277 178 A C 1.472 179.102 177.584 0.078 0.000 1.301 178 A CA 1.167 53.221 52.037 0.027 0.000 0.935 178 A CB -0.169 18.869 19.000 0.063 0.000 1.093 178 A HN 2.082 nan 8.150 nan 0.000 0.519 179 G N -1.195 107.639 108.800 0.057 0.000 2.611 179 G HA2 0.264 4.224 3.960 0.000 0.000 0.273 179 G HA3 0.264 4.224 3.960 0.000 0.000 0.273 179 G C 0.700 175.660 174.900 0.099 0.000 1.305 179 G CA 0.156 45.314 45.100 0.098 0.000 1.010 179 G HN 0.672 nan 8.290 nan 0.000 0.509 180 Y N -1.298 119.058 120.300 0.093 0.000 2.293 180 Y HA -0.021 4.529 4.550 0.000 0.000 0.291 180 Y C 2.210 178.177 175.900 0.113 0.000 1.137 180 Y CA 0.777 58.941 58.100 0.107 0.000 1.202 180 Y CB -0.225 38.314 38.460 0.132 0.000 0.990 180 Y HN 0.139 nan 8.280 nan 0.000 0.537 181 I N 1.597 121.799 120.570 -0.613 0.000 2.252 181 I HA -0.154 4.016 4.170 0.000 0.000 0.245 181 I C 2.706 178.776 176.117 -0.078 0.000 1.102 181 I CA 1.480 62.574 61.300 -0.344 0.000 1.385 181 I CB -1.793 35.983 38.000 -0.372 0.000 1.064 181 I HN 0.510 nan 8.210 nan 0.000 0.414 182 G N 1.350 110.105 108.800 -0.075 0.000 2.476 182 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 182 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 182 G C 1.819 176.733 174.900 0.024 0.000 1.164 182 G CA 0.580 45.667 45.100 -0.021 0.000 0.768 182 G HN 0.323 nan 8.290 nan 0.000 0.560 183 L N -0.008 121.244 121.223 0.048 0.000 2.093 183 L HA -0.019 4.321 4.340 0.000 0.000 0.208 183 L C 2.901 179.826 176.870 0.093 0.000 1.085 183 L CA 1.141 56.022 54.840 0.070 0.000 0.755 183 L CB -0.431 41.684 42.059 0.093 0.000 0.904 183 L HN 0.309 nan 8.230 nan 0.000 0.435 184 E N 0.431 120.705 120.200 0.123 0.000 2.047 184 E HA -0.196 4.154 4.350 0.000 0.000 0.191 184 E C 2.299 179.005 176.600 0.177 0.000 0.987 184 E CA 1.138 57.630 56.400 0.153 0.000 0.799 184 E CB -0.091 29.724 29.700 0.190 0.000 0.752 184 E HN 0.450 nan 8.360 nan 0.000 0.449 185 I N 1.348 122.044 120.570 0.210 0.000 2.163 185 I HA -0.296 3.874 4.170 0.000 0.000 0.243 185 I C 2.594 178.896 176.117 0.308 0.000 1.085 185 I CA 1.059 62.554 61.300 0.326 0.000 1.347 185 I CB -0.337 37.802 38.000 0.232 0.000 1.044 185 I HN 0.089 nan 8.210 nan 0.000 0.408 186 A N -0.374 122.538 122.820 0.153 0.000 1.883 186 A HA -0.240 4.080 4.320 0.000 0.000 0.217 186 A C 2.491 180.126 177.584 0.086 0.000 1.186 186 A CA 2.321 54.415 52.037 0.096 0.000 0.624 186 A CB -0.869 18.147 19.000 0.026 0.000 0.822 186 A HN 0.363 nan 8.150 nan 0.000 0.444 187 S N -0.611 115.128 115.700 0.065 0.000 2.356 187 S HA -0.121 4.349 4.470 0.000 0.000 0.223 187 S C 1.854 176.447 174.600 -0.012 0.000 1.032 187 S CA 1.508 59.718 58.200 0.016 0.000 1.005 187 S CB -0.396 62.815 63.200 0.018 0.000 0.867 187 S HN 0.420 nan 8.310 nan 0.000 0.449 188 I N 0.578 121.148 120.570 -0.000 0.000 2.202 188 I HA -0.037 4.133 4.170 0.000 0.000 0.242 188 I C 1.901 177.897 176.117 -0.202 0.000 1.091 188 I CA 1.150 62.373 61.300 -0.128 0.000 1.368 188 I CB -1.752 36.128 38.000 -0.201 0.000 1.058 188 I HN 0.268 nan 8.210 nan 0.000 0.410 189 F N 0.892 120.852 119.950 0.017 0.000 2.234 189 F HA -0.113 4.414 4.527 -0.000 0.000 0.299 189 F C 2.735 178.513 175.800 -0.037 0.000 1.087 189 F CA 1.160 59.148 58.000 -0.021 0.000 1.340 189 F CB -0.494 38.482 39.000 -0.040 0.000 1.031 189 F HN -0.004 nan 8.300 nan 0.000 0.500 190 R N 0.289 120.845 120.500 0.094 0.000 2.105 190 R HA -0.201 4.139 4.340 0.000 0.000 0.239 190 R C 2.036 178.338 176.300 0.003 0.000 1.135 190 R CA 1.327 57.442 56.100 0.026 0.000 0.967 190 R CB -0.493 29.801 30.300 -0.011 0.000 0.861 190 R HN 0.243 nan 8.270 nan 0.000 0.442 191 L N 0.377 121.575 121.223 -0.042 0.000 2.291 191 L HA 0.023 4.364 4.340 0.000 0.000 0.214 191 L C 1.784 178.668 176.870 0.023 0.000 1.120 191 L CA 1.483 56.288 54.840 -0.059 0.000 0.799 191 L CB -0.072 41.885 42.059 -0.171 0.000 0.925 191 L HN 0.260 nan 8.230 nan 0.000 0.446 192 M N -1.732 117.872 119.600 0.008 0.000 2.628 192 M HA 0.181 4.662 4.480 0.000 0.000 0.232 192 M C 1.337 177.674 176.300 0.061 0.000 1.128 192 M CA 0.778 56.102 55.300 0.040 0.000 1.040 192 M CB -0.100 32.499 32.600 -0.002 0.000 1.608 192 M HN 0.381 nan 8.290 nan 0.000 0.507 193 G N 0.176 109.013 108.800 0.063 0.000 2.176 193 G HA2 -0.192 3.768 3.960 0.000 0.000 0.232 193 G HA3 -0.192 3.768 3.960 0.000 0.000 0.232 193 G C 0.069 174.998 174.900 0.048 0.000 0.986 193 G CA -0.333 44.802 45.100 0.058 0.000 0.643 193 G HN 0.289 nan 8.290 nan 0.000 0.522 194 V N 2.369 122.319 119.914 0.061 0.000 2.614 194 V HA 0.375 4.495 4.120 0.000 0.000 0.291 194 V C 0.538 176.640 176.094 0.014 0.000 1.049 194 V CA -0.316 62.012 62.300 0.048 0.000 1.038 194 V CB 1.626 33.496 31.823 0.078 0.000 0.980 194 V HN 0.340 nan 8.190 nan 0.000 0.481 195 Q N 3.490 123.286 119.800 -0.007 0.000 2.295 195 Q HA 0.345 4.686 4.340 0.000 0.000 0.259 195 Q C 0.257 176.139 176.000 -0.196 0.000 0.976 195 Q CA -0.031 55.724 55.803 -0.081 0.000 0.923 195 Q CB 1.277 30.016 28.738 0.002 0.000 1.185 195 Q HN 0.991 nan 8.270 nan 0.000 0.410 196 T N -0.097 114.242 114.554 -0.358 0.000 2.912 196 T HA 0.682 5.032 4.350 0.000 0.000 0.288 196 T C -0.312 174.018 174.700 -0.616 0.000 1.030 196 T CA -0.777 61.135 62.100 -0.313 0.000 1.020 196 T CB 1.656 70.451 68.868 -0.121 0.000 1.056 196 T HN 0.499 nan 8.240 nan 0.000 0.480 197 H N 0.789 119.830 119.070 -0.049 0.000 2.954 197 H HA 0.453 5.009 4.556 0.000 0.000 0.361 197 H C -0.956 174.304 175.328 -0.113 0.000 1.122 197 H CA -0.667 55.336 56.048 -0.075 0.000 1.217 197 H CB 1.798 31.519 29.762 -0.068 0.000 1.776 197 H HN 0.564 nan 8.280 nan 0.000 0.533 198 I N 3.791 124.329 120.570 -0.054 0.000 2.493 198 I HA 0.385 4.556 4.170 0.000 0.000 0.298 198 I C -0.091 175.896 176.117 -0.217 0.000 0.998 198 I CA -0.721 60.501 61.300 -0.131 0.000 1.137 198 I CB 2.008 39.914 38.000 -0.157 0.000 1.310 198 I HN 0.307 nan 8.210 nan 0.000 0.445 199 I N 4.512 124.948 120.570 -0.224 0.000 2.466 199 I HA 0.372 4.542 4.170 0.000 0.000 0.289 199 I C -0.745 175.244 176.117 -0.214 0.000 1.026 199 I CA -0.557 60.570 61.300 -0.289 0.000 1.078 199 I CB 2.081 39.883 38.000 -0.330 0.000 1.249 199 I HN 0.474 nan 8.210 nan 0.000 0.429 200 E N 6.060 126.134 120.200 -0.211 0.000 2.256 200 E HA 0.402 4.752 4.350 0.000 0.000 0.268 200 E C 0.125 176.715 176.600 -0.015 0.000 0.877 200 E CA -0.766 55.578 56.400 -0.093 0.000 0.757 200 E CB 1.788 31.439 29.700 -0.080 0.000 1.183 200 E HN 0.649 nan 8.360 nan 0.000 0.418 201 M N 2.701 122.310 119.600 0.016 0.000 2.156 201 M HA 0.158 4.639 4.480 0.000 0.000 0.264 201 M C 0.339 176.684 176.300 0.076 0.000 1.067 201 M CA 0.792 56.116 55.300 0.040 0.000 1.131 201 M CB -0.321 32.297 32.600 0.030 0.000 1.368 201 M HN 0.280 nan 8.290 nan 0.000 0.416 202 L N 1.919 123.196 121.223 0.090 0.000 2.470 202 L HA 0.020 4.360 4.340 0.000 0.000 0.243 202 L C 1.507 178.467 176.870 0.150 0.000 1.227 202 L CA -0.209 54.689 54.840 0.096 0.000 0.824 202 L CB 0.037 42.143 42.059 0.078 0.000 1.175 202 L HN 0.381 nan 8.230 nan 0.000 0.503 203 D N -0.516 119.924 120.400 0.067 0.000 2.349 203 D HA -0.018 4.622 4.640 0.000 0.000 0.215 203 D C 0.335 176.475 176.300 -0.266 0.000 1.016 203 D CA 0.122 54.109 54.000 -0.022 0.000 0.870 203 D CB 0.335 41.099 40.800 -0.059 0.000 0.917 203 D HN 0.581 nan 8.370 nan 0.000 0.524 204 R N -1.257 119.154 120.500 -0.148 0.000 2.766 204 R HA 0.694 5.034 4.340 0.000 0.000 0.270 204 R C -1.461 174.903 176.300 0.107 0.000 1.035 204 R CA -1.044 54.870 56.100 -0.311 0.000 0.911 204 R CB 0.906 31.069 30.300 -0.229 0.000 1.243 204 R HN -0.110 nan 8.270 nan 0.000 0.460 205 A N 1.001 123.901 122.820 0.134 0.000 2.264 205 A HA 0.573 4.893 4.320 0.000 0.000 0.304 205 A C 0.348 177.985 177.584 0.088 0.000 1.100 205 A CA -0.890 51.268 52.037 0.202 0.000 0.839 205 A CB 0.212 19.353 19.000 0.234 0.000 1.121 205 A HN 0.848 nan 8.150 nan 0.000 0.496 206 L N 0.237 121.524 121.223 0.106 0.000 3.895 206 L HA -0.222 4.118 4.340 0.000 0.000 0.511 206 L C 1.331 178.229 176.870 0.047 0.000 1.222 206 L CA 0.484 55.380 54.840 0.094 0.000 0.739 206 L CB -1.524 40.572 42.059 0.061 0.000 1.425 206 L HN 0.834 nan 8.230 nan 0.000 0.817 207 I N -2.500 118.106 120.570 0.060 0.000 2.493 207 I HA -0.182 3.989 4.170 0.000 0.000 0.254 207 I C 2.176 178.311 176.117 0.030 0.000 1.160 207 I CA 1.701 63.018 61.300 0.029 0.000 1.445 207 I CB -0.353 37.668 38.000 0.035 0.000 1.086 207 I HN 0.624 nan 8.210 nan 0.000 0.433 208 T N -0.114 114.483 114.554 0.072 0.000 2.996 208 T HA -0.068 4.282 4.350 0.000 0.000 0.271 208 T C 0.674 175.403 174.700 0.047 0.000 1.126 208 T CA 0.455 62.605 62.100 0.083 0.000 1.103 208 T CB -0.490 68.464 68.868 0.143 0.000 0.870 208 T HN 0.278 nan 8.240 nan 0.000 0.528 209 L N 1.485 122.691 121.223 -0.029 0.000 2.294 209 L HA 0.667 5.007 4.340 0.000 0.000 0.283 209 L C 1.027 177.799 176.870 -0.163 0.000 1.015 209 L CA -0.245 54.492 54.840 -0.172 0.000 0.831 209 L CB 0.723 42.606 42.059 -0.292 0.000 1.217 209 L HN 0.258 nan 8.230 nan 0.000 0.420 210 E N 2.570 122.679 120.200 -0.153 0.000 2.204 210 E HA -0.129 4.221 4.350 0.000 0.000 0.194 210 E C 0.179 176.685 176.600 -0.157 0.000 0.989 210 E CA 1.302 57.628 56.400 -0.123 0.000 0.824 210 E CB -0.713 28.933 29.700 -0.089 0.000 0.756 210 E HN 0.815 nan 8.360 nan 0.000 0.477 211 D N 0.605 120.866 120.400 -0.232 0.000 2.359 211 D HA 0.197 4.837 4.640 0.000 0.000 0.250 211 D C 0.917 177.070 176.300 -0.245 0.000 1.264 211 D CA -0.054 53.797 54.000 -0.248 0.000 0.911 211 D CB 1.175 41.766 40.800 -0.348 0.000 1.056 211 D HN 0.320 nan 8.370 nan 0.000 0.499 212 Q N 1.389 121.083 119.800 -0.177 0.000 2.224 212 Q HA -0.145 4.195 4.340 0.000 0.000 0.203 212 Q C 0.638 176.541 176.000 -0.162 0.000 0.970 212 Q CA 1.031 56.739 55.803 -0.158 0.000 0.865 212 Q CB 0.192 28.856 28.738 -0.124 0.000 0.922 212 Q HN 0.524 nan 8.270 nan 0.000 0.445 213 D N 0.454 120.755 120.400 -0.165 0.000 2.178 213 D HA -0.121 4.519 4.640 0.000 0.000 0.202 213 D C 1.527 177.694 176.300 -0.221 0.000 0.974 213 D CA 0.916 54.833 54.000 -0.138 0.000 0.841 213 D CB -0.020 40.728 40.800 -0.086 0.000 0.953 213 D HN 0.238 nan 8.370 nan 0.000 0.478 214 I N 0.212 120.541 120.570 -0.403 0.000 2.333 214 I HA -0.159 4.011 4.170 0.000 0.000 0.246 214 I C 2.042 177.925 176.117 -0.390 0.000 1.106 214 I CA 0.505 61.400 61.300 -0.675 0.000 1.411 214 I CB -0.031 37.323 38.000 -1.076 0.000 1.082 214 I HN -0.064 nan 8.210 nan 0.000 0.420 215 V N 1.267 121.013 119.914 -0.279 0.000 2.358 215 V HA -0.225 3.895 4.120 0.000 0.000 0.246 215 V C 2.113 178.150 176.094 -0.095 0.000 1.047 215 V CA 1.712 63.914 62.300 -0.162 0.000 1.035 215 V CB -0.844 30.900 31.823 -0.131 0.000 0.658 215 V HN 0.439 nan 8.190 nan 0.000 0.452 216 N N 0.251 118.891 118.700 -0.100 0.000 2.166 216 N HA -0.135 4.605 4.740 0.000 0.000 0.186 216 N C 1.889 177.389 175.510 -0.017 0.000 1.019 216 N CA 1.903 54.923 53.050 -0.050 0.000 0.856 216 N CB -0.597 37.857 38.487 -0.054 0.000 0.993 216 N HN 0.464 nan 8.380 nan 0.000 0.426 217 T N 1.572 116.112 114.554 -0.024 0.000 2.777 217 T HA -0.061 4.289 4.350 0.000 0.000 0.266 217 T C 1.979 176.711 174.700 0.054 0.000 1.040 217 T CA 0.443 62.571 62.100 0.045 0.000 1.141 217 T CB -0.309 68.632 68.868 0.121 0.000 0.868 217 T HN 0.077 nan 8.240 nan 0.000 0.444 218 L N 1.158 122.393 121.223 0.019 0.000 2.017 218 L HA 0.026 4.366 4.340 0.000 0.000 0.208 218 L C 2.165 179.058 176.870 0.040 0.000 1.073 218 L CA 1.618 56.480 54.840 0.037 0.000 0.745 218 L CB -0.733 41.333 42.059 0.012 0.000 0.894 218 L HN 0.242 nan 8.230 nan 0.000 0.432 219 L N -0.702 120.543 121.223 0.036 0.000 2.083 219 L HA -0.195 4.145 4.340 0.000 0.000 0.209 219 L C 2.688 179.588 176.870 0.051 0.000 1.083 219 L CA 1.506 56.379 54.840 0.055 0.000 0.752 219 L CB -0.901 41.206 42.059 0.080 0.000 0.899 219 L HN 0.558 nan 8.230 nan 0.000 0.433 220 S N -0.149 115.578 115.700 0.045 0.000 2.406 220 S HA -0.099 4.371 4.470 0.000 0.000 0.228 220 S C 1.858 176.485 174.600 0.044 0.000 1.020 220 S CA 0.715 58.942 58.200 0.045 0.000 0.965 220 S CB -0.420 62.806 63.200 0.043 0.000 0.798 220 S HN 0.378 nan 8.310 nan 0.000 0.488 221 I N 0.869 121.467 120.570 0.047 0.000 2.406 221 I HA 0.004 4.174 4.170 0.000 0.000 0.249 221 I C 2.299 178.433 176.117 0.028 0.000 1.122 221 I CA 0.806 62.132 61.300 0.042 0.000 1.431 221 I CB -0.202 37.829 38.000 0.052 0.000 1.087 221 I HN 0.271 nan 8.210 nan 0.000 0.424 222 L N 0.223 121.463 121.223 0.028 0.000 2.131 222 L HA -0.064 4.276 4.340 0.000 0.000 0.206 222 L C 0.585 177.462 176.870 0.012 0.000 1.087 222 L CA 0.533 55.382 54.840 0.014 0.000 0.767 222 L CB -0.295 41.776 42.059 0.019 0.000 0.917 222 L HN 0.153 nan 8.230 nan 0.000 0.441 223 K N 1.042 121.456 120.400 0.024 0.000 3.419 223 K HA -0.169 4.151 4.320 0.000 0.000 0.272 223 K C -0.699 175.907 176.600 0.010 0.000 0.973 223 K CA 0.164 56.465 56.287 0.023 0.000 0.749 223 K CB -1.496 31.017 32.500 0.022 0.000 1.403 223 K HN 0.205 nan 8.250 nan 0.000 0.456 224 L N 0.541 121.769 121.223 0.008 0.000 2.357 224 L HA 0.245 4.585 4.340 0.000 0.000 0.273 224 L C 0.790 177.649 176.870 -0.019 0.000 1.080 224 L CA -0.976 53.854 54.840 -0.017 0.000 0.803 224 L CB 0.895 42.943 42.059 -0.019 0.000 1.174 224 L HN 0.188 nan 8.230 nan 0.000 0.443 225 N N 3.424 122.100 118.700 -0.040 0.000 2.402 225 N HA 0.332 5.072 4.740 0.000 0.000 0.252 225 N C -1.176 174.296 175.510 -0.064 0.000 1.118 225 N CA 0.154 53.193 53.050 -0.019 0.000 0.945 225 N CB 0.072 38.575 38.487 0.027 0.000 1.147 225 N HN 0.389 nan 8.380 nan 0.000 0.495 226 I N 2.431 122.929 120.570 -0.119 0.000 2.545 226 I HA 0.324 4.494 4.170 0.000 0.000 0.292 226 I C -0.144 175.733 176.117 -0.399 0.000 1.040 226 I CA -0.934 60.179 61.300 -0.311 0.000 1.068 226 I CB 2.038 39.753 38.000 -0.476 0.000 1.251 226 I HN 0.232 nan 8.210 nan 0.000 0.424 227 K N 5.242 125.367 120.400 -0.458 0.000 2.221 227 K HA 0.634 4.954 4.320 0.000 0.000 0.258 227 K C -1.302 175.022 176.600 -0.460 0.000 0.944 227 K CA -0.522 55.551 56.287 -0.357 0.000 0.823 227 K CB 2.003 34.337 32.500 -0.277 0.000 1.113 227 K HN 0.221 nan 8.250 nan 0.000 0.431 228 F N 0.770 120.701 119.950 -0.032 0.000 2.509 228 F HA 0.216 4.743 4.527 0.000 0.000 0.334 228 F C 0.538 176.334 175.800 -0.007 0.000 1.060 228 F CA -0.944 57.043 58.000 -0.021 0.000 0.997 228 F CB 0.884 39.878 39.000 -0.010 0.000 1.271 228 F HN 0.618 nan 8.300 nan 0.000 0.488 229 N N -0.279 118.552 118.700 0.218 0.000 2.707 229 N HA -0.209 4.531 4.740 0.000 0.000 0.253 229 N C -1.071 174.499 175.510 0.100 0.000 0.998 229 N CA 0.797 53.923 53.050 0.126 0.000 0.751 229 N CB -1.184 37.370 38.487 0.111 0.000 0.920 229 N HN 0.397 nan 8.380 nan 0.000 0.539 230 S N -0.264 115.475 115.700 0.065 0.000 2.112 230 S HA 0.249 4.719 4.470 0.000 0.000 0.151 230 S C -2.445 172.185 174.600 0.050 0.000 1.723 230 S CA -0.943 57.300 58.200 0.072 0.000 1.263 230 S CB 1.267 64.419 63.200 -0.081 0.000 1.194 230 S HN 0.141 nan 8.310 nan 0.000 0.419 231 P HA 0.082 nan 4.420 nan 0.000 0.267 231 P C -0.098 177.256 177.300 0.090 0.000 1.205 231 P CA -0.036 63.099 63.100 0.058 0.000 0.765 231 P CB 0.599 32.330 31.700 0.051 0.000 0.828 232 V N 3.900 123.848 119.914 0.057 0.000 2.686 232 V HA 0.088 4.208 4.120 0.000 0.000 0.295 232 V C 1.863 177.988 176.094 0.051 0.000 1.055 232 V CA 0.898 63.242 62.300 0.074 0.000 1.050 232 V CB 0.622 32.461 31.823 0.027 0.000 0.984 232 V HN 0.767 nan 8.190 nan 0.000 0.482 233 T N 0.231 114.815 114.554 0.050 0.000 2.969 233 T HA 0.294 4.644 4.350 0.000 0.000 0.250 233 T C 0.279 174.990 174.700 0.018 0.000 1.021 233 T CA 0.122 62.237 62.100 0.025 0.000 1.003 233 T CB 0.419 69.296 68.868 0.014 0.000 1.040 233 T HN 0.669 nan 8.240 nan 0.000 0.492 234 E N 0.155 120.369 120.200 0.023 0.000 2.378 234 E HA 0.512 4.862 4.350 0.000 0.000 0.283 234 E C -2.224 174.399 176.600 0.038 0.000 0.979 234 E CA -0.821 55.595 56.400 0.027 0.000 0.795 234 E CB 2.390 32.101 29.700 0.019 0.000 1.221 234 E HN 0.043 nan 8.360 nan 0.000 0.428 235 V N 3.653 123.612 119.914 0.075 0.000 2.409 235 V HA 0.455 4.575 4.120 0.000 0.000 0.291 235 V C -0.358 175.866 176.094 0.216 0.000 1.020 235 V CA -0.694 61.679 62.300 0.122 0.000 0.848 235 V CB 1.489 33.394 31.823 0.136 0.000 0.990 235 V HN 0.563 nan 8.190 nan 0.000 0.430 236 K N 3.276 123.758 120.400 0.135 0.000 2.182 236 K HA 0.514 4.834 4.320 0.000 0.000 0.262 236 K C -0.457 176.126 176.600 -0.028 0.000 0.957 236 K CA -0.755 55.590 56.287 0.096 0.000 0.842 236 K CB 2.040 34.547 32.500 0.012 0.000 1.099 236 K HN 0.568 nan 8.250 nan 0.000 0.438 237 K N 3.552 123.789 120.400 -0.272 0.000 2.183 237 K HA 0.259 4.580 4.320 0.000 0.000 0.274 237 K C 0.134 176.517 176.600 -0.361 0.000 1.009 237 K CA -0.163 55.758 56.287 -0.610 0.000 0.888 237 K CB 0.728 32.579 32.500 -1.083 0.000 1.078 237 K HN 0.560 nan 8.250 nan 0.000 0.459 238 I N 2.492 122.839 120.570 -0.372 0.000 3.445 238 I HA 0.144 4.314 4.170 0.000 0.000 0.288 238 I C 0.584 176.586 176.117 -0.191 0.000 1.198 238 I CA 0.342 61.526 61.300 -0.193 0.000 1.417 238 I CB 0.772 38.720 38.000 -0.086 0.000 1.205 238 I HN 0.668 nan 8.210 nan 0.000 0.448 239 K N 0.721 120.957 120.400 -0.274 0.000 2.614 239 K HA 0.583 4.903 4.320 0.000 0.000 0.293 239 K C -1.069 175.382 176.600 -0.248 0.000 1.045 239 K CA -0.102 56.069 56.287 -0.194 0.000 0.880 239 K CB -0.665 31.760 32.500 -0.125 0.000 1.552 239 K HN 0.016 nan 8.250 nan 0.000 0.404 240 D N -0.440 119.875 120.400 -0.142 0.000 2.455 240 D HA 0.463 5.104 4.640 0.000 0.000 0.241 240 D C 0.899 177.142 176.300 -0.095 0.000 1.138 240 D CA 1.884 55.824 54.000 -0.100 0.000 0.877 240 D CB -0.631 40.151 40.800 -0.031 0.000 1.187 240 D HN 2.062 nan 8.370 nan 0.000 0.451 241 D N -0.753 119.630 120.400 -0.029 0.000 2.772 241 D HA 0.386 5.026 4.640 0.000 0.000 0.233 241 D C 0.224 176.527 176.300 0.005 0.000 1.143 241 D CA 2.131 56.176 54.000 0.075 0.000 0.700 241 D CB -2.310 38.526 40.800 0.061 0.000 1.076 241 D HN 1.819 nan 8.370 nan 0.000 0.430 242 E N -1.160 118.884 120.200 -0.260 0.000 2.313 242 E HA 0.683 5.033 4.350 0.000 0.000 0.280 242 E C -0.991 175.281 176.600 -0.547 0.000 0.898 242 E CA -0.640 55.630 56.400 -0.217 0.000 0.803 242 E CB 1.200 30.812 29.700 -0.147 0.000 1.286 242 E HN 1.091 nan 8.360 nan 0.000 0.401 243 Y N -0.320 119.975 120.300 -0.009 0.000 2.588 243 Y HA 0.654 5.204 4.550 0.000 0.000 0.343 243 Y C 0.003 175.834 175.900 -0.114 0.000 1.065 243 Y CA -1.046 57.008 58.100 -0.077 0.000 1.038 243 Y CB 2.735 41.140 38.460 -0.092 0.000 1.297 243 Y HN 0.605 nan 8.280 nan 0.000 0.467 244 E N 1.482 121.651 120.200 -0.051 0.000 2.185 244 E HA 0.583 4.933 4.350 0.000 0.000 0.261 244 E C -1.810 174.688 176.600 -0.171 0.000 0.879 244 E CA -0.594 55.595 56.400 -0.351 0.000 0.756 244 E CB 1.593 30.993 29.700 -0.501 0.000 1.152 244 E HN 0.463 nan 8.360 nan 0.000 0.416 245 V N 6.306 126.123 119.914 -0.162 0.000 2.370 245 V HA 0.400 4.520 4.120 0.000 0.000 0.279 245 V C 0.189 176.277 176.094 -0.009 0.000 1.029 245 V CA -0.474 61.799 62.300 -0.045 0.000 0.870 245 V CB 1.125 32.937 31.823 -0.019 0.000 0.984 245 V HN 0.628 nan 8.190 nan 0.000 0.451 246 I N 6.159 126.737 120.570 0.013 0.000 2.441 246 I HA 0.631 4.801 4.170 0.000 0.000 0.295 246 I C -0.696 175.472 176.117 0.086 0.000 0.994 246 I CA -0.638 60.650 61.300 -0.019 0.000 1.144 246 I CB 1.696 39.658 38.000 -0.063 0.000 1.314 246 I HN 0.796 nan 8.210 nan 0.000 0.445 247 Y N 3.523 123.792 120.300 -0.052 0.000 2.638 247 Y HA 0.813 5.363 4.550 0.000 0.000 0.335 247 Y C -0.627 175.259 175.900 -0.023 0.000 1.155 247 Y CA -1.205 56.874 58.100 -0.036 0.000 1.046 247 Y CB 0.890 39.325 38.460 -0.041 0.000 1.303 247 Y HN 0.532 nan 8.280 nan 0.000 0.460 248 S N 0.889 116.661 115.700 0.119 0.000 2.501 248 S HA 0.693 5.163 4.470 0.000 0.000 0.301 248 S C 0.130 174.814 174.600 0.140 0.000 1.096 248 S CA -0.364 57.857 58.200 0.035 0.000 1.063 248 S CB 0.492 63.713 63.200 0.035 0.000 1.042 248 S HN 1.023 nan 8.310 nan 0.000 0.494 249 T N -0.665 113.931 114.554 0.071 0.000 2.788 249 T HA 0.599 4.949 4.350 0.000 0.000 0.280 249 T C 1.630 176.378 174.700 0.081 0.000 0.984 249 T CA 0.283 62.450 62.100 0.111 0.000 0.972 249 T CB 0.451 69.359 68.868 0.067 0.000 1.039 249 T HN 0.900 nan 8.240 nan 0.000 0.530 250 K N 0.109 120.558 120.400 0.081 0.000 2.044 250 K HA -0.095 4.225 4.320 0.000 0.000 0.210 250 K C 2.400 179.024 176.600 0.041 0.000 1.049 250 K CA 2.740 59.062 56.287 0.060 0.000 0.927 250 K CB -2.168 30.367 32.500 0.059 0.000 0.713 250 K HN 0.933 nan 8.250 nan 0.000 0.443 251 D N -1.627 118.795 120.400 0.036 0.000 2.218 251 D HA 0.216 4.856 4.640 0.000 0.000 0.204 251 D C 1.902 178.212 176.300 0.016 0.000 0.976 251 D CA 2.247 56.261 54.000 0.023 0.000 0.853 251 D CB -0.420 40.392 40.800 0.020 0.000 0.939 251 D HN 1.445 nan 8.370 nan 0.000 0.481 252 G N -1.205 107.605 108.800 0.016 0.000 2.205 252 G HA2 0.046 4.006 3.960 0.000 0.000 0.180 252 G HA3 0.046 4.006 3.960 0.000 0.000 0.180 252 G C 0.682 175.577 174.900 -0.008 0.000 1.004 252 G CA 0.804 45.908 45.100 0.007 0.000 0.670 252 G HN 1.516 nan 8.290 nan 0.000 0.496 253 S N -0.064 115.627 115.700 -0.015 0.000 2.586 253 S HA 0.745 5.215 4.470 0.000 0.000 0.274 253 S C 0.227 174.776 174.600 -0.084 0.000 1.281 253 S CA 0.744 58.921 58.200 -0.039 0.000 1.035 253 S CB 1.707 64.888 63.200 -0.031 0.000 0.962 253 S HN 1.490 nan 8.310 nan 0.000 0.512 254 K N 0.304 120.641 120.400 -0.105 0.000 2.249 254 K HA 0.701 5.021 4.320 0.000 0.000 0.280 254 K C 0.016 176.461 176.600 -0.259 0.000 1.033 254 K CA -0.235 55.948 56.287 -0.173 0.000 0.946 254 K CB -0.219 32.209 32.500 -0.120 0.000 1.005 254 K HN 1.302 nan 8.250 nan 0.000 0.469 255 K N 0.124 120.226 120.400 -0.496 0.000 2.509 255 K HA 0.869 5.189 4.320 0.000 0.000 0.266 255 K C -0.266 175.949 176.600 -0.642 0.000 0.987 255 K CA -0.114 55.828 56.287 -0.574 0.000 0.868 255 K CB 1.471 33.529 32.500 -0.736 0.000 1.421 255 K HN 1.762 nan 8.250 nan 0.000 0.444 256 S N -0.233 115.281 115.700 -0.310 0.000 2.556 256 S HA 0.862 5.332 4.470 0.000 0.000 0.271 256 S C -0.935 173.656 174.600 -0.014 0.000 1.135 256 S CA -0.653 57.447 58.200 -0.165 0.000 0.858 256 S CB 0.892 63.956 63.200 -0.226 0.000 1.114 256 S HN 0.714 nan 8.310 nan 0.000 0.468 257 I N 1.328 121.857 120.570 -0.069 0.000 2.647 257 I HA 0.513 4.683 4.170 0.000 0.000 0.295 257 I C -1.488 174.503 176.117 -0.210 0.000 1.078 257 I CA -0.745 60.535 61.300 -0.033 0.000 1.048 257 I CB 1.976 39.964 38.000 -0.019 0.000 1.239 257 I HN 0.589 nan 8.210 nan 0.000 0.421 258 F N 2.468 122.407 119.950 -0.019 0.000 2.458 258 F HA 0.650 5.177 4.527 0.001 0.000 0.336 258 F C 0.483 176.280 175.800 -0.005 0.000 1.114 258 F CA -0.365 57.633 58.000 -0.002 0.000 0.987 258 F CB 2.120 41.114 39.000 -0.009 0.000 1.130 258 F HN 0.344 nan 8.300 nan 0.000 0.458 259 T N 0.916 115.588 114.554 0.197 0.000 2.762 259 T HA 0.293 4.643 4.350 0.000 0.000 0.301 259 T C 0.041 174.856 174.700 0.192 0.000 1.299 259 T CA -0.600 61.589 62.100 0.148 0.000 1.005 259 T CB 1.257 70.178 68.868 0.088 0.000 1.377 259 T HN 0.610 nan 8.240 nan 0.000 0.504 260 N N 0.377 119.175 118.700 0.163 0.000 2.299 260 N HA 0.327 5.067 4.740 0.000 0.000 0.187 260 N C -0.550 175.102 175.510 0.237 0.000 1.099 260 N CA -0.142 53.026 53.050 0.195 0.000 0.867 260 N CB 0.735 39.293 38.487 0.118 0.000 0.974 260 N HN 0.401 nan 8.380 nan 0.000 0.477 261 S N -0.095 115.659 115.700 0.089 0.000 2.579 261 S HA 0.368 4.839 4.470 0.000 0.000 0.290 261 S C -1.978 172.503 174.600 -0.199 0.000 1.123 261 S CA -0.737 57.398 58.200 -0.110 0.000 0.894 261 S CB 0.739 63.911 63.200 -0.046 0.000 1.095 261 S HN -0.167 nan 8.310 nan 0.000 0.450 262 V N 3.823 123.535 119.914 -0.337 0.000 2.540 262 V HA 0.710 4.830 4.120 0.000 0.000 0.302 262 V C -0.530 175.414 176.094 -0.250 0.000 1.035 262 V CA -0.696 61.447 62.300 -0.263 0.000 0.873 262 V CB 1.698 33.358 31.823 -0.272 0.000 0.992 262 V HN 0.725 nan 8.190 nan 0.000 0.428 263 V N 5.362 125.151 119.914 -0.207 0.000 2.448 263 V HA 0.449 4.569 4.120 0.000 0.000 0.295 263 V C -0.440 175.567 176.094 -0.145 0.000 1.025 263 V CA -0.616 61.561 62.300 -0.205 0.000 0.859 263 V CB 1.754 33.439 31.823 -0.230 0.000 0.988 263 V HN 0.682 nan 8.190 nan 0.000 0.431 264 L N 4.892 126.039 121.223 -0.126 0.000 2.276 264 L HA 0.786 5.127 4.340 0.000 0.000 0.286 264 L C 0.389 177.211 176.870 -0.080 0.000 1.061 264 L CA 0.006 54.791 54.840 -0.091 0.000 0.807 264 L CB 1.059 43.073 42.059 -0.076 0.000 1.177 264 L HN 0.783 nan 8.230 nan 0.000 0.429 265 A N 4.695 127.473 122.820 -0.070 0.000 3.216 265 A HA 0.721 5.042 4.320 0.000 0.000 0.321 265 A C 0.274 177.824 177.584 -0.056 0.000 1.042 265 A CA 0.141 52.138 52.037 -0.068 0.000 0.838 265 A CB 0.338 19.292 19.000 -0.075 0.000 1.136 265 A HN 0.921 nan 8.150 nan 0.000 0.483 266 A N 0.529 123.324 122.820 -0.041 0.000 2.500 266 A HA 0.617 4.938 4.320 0.000 0.000 0.267 266 A C 1.112 178.691 177.584 -0.008 0.000 1.290 266 A CA 0.554 52.577 52.037 -0.022 0.000 0.928 266 A CB -0.617 18.372 19.000 -0.019 0.000 1.066 266 A HN 2.475 nan 8.150 nan 0.000 0.516 267 G N -0.075 108.717 108.800 -0.014 0.000 2.707 267 G HA2 -0.044 3.916 3.960 0.000 0.000 0.686 267 G HA3 -0.044 3.916 3.960 0.000 0.000 0.686 267 G C -0.731 174.180 174.900 0.019 0.000 1.315 267 G CA -0.878 44.231 45.100 0.016 0.000 0.832 267 G HN 0.556 nan 8.290 nan 0.000 0.573 268 R N -0.500 120.025 120.500 0.041 0.000 2.832 268 R HA 0.933 5.273 4.340 0.000 0.000 0.271 268 R C 0.282 176.599 176.300 0.028 0.000 0.996 268 R CA -0.188 55.934 56.100 0.037 0.000 0.977 268 R CB 1.444 31.777 30.300 0.055 0.000 1.168 268 R HN 1.357 nan 8.270 nan 0.000 0.482 269 R N 1.336 121.849 120.500 0.021 0.000 2.670 269 R HA 0.502 4.842 4.340 0.000 0.000 0.289 269 R C -2.764 173.544 176.300 0.013 0.000 0.965 269 R CA -2.025 54.084 56.100 0.014 0.000 0.899 269 R CB 0.324 30.631 30.300 0.010 0.000 1.173 269 R HN 0.404 nan 8.270 nan 0.000 0.456 270 P HA 0.198 nan 4.420 nan 0.000 0.269 270 P C -0.681 176.625 177.300 0.011 0.000 1.209 270 P CA -0.349 62.754 63.100 0.005 0.000 0.776 270 P CB 0.974 32.672 31.700 -0.003 0.000 0.876 271 V N 4.780 124.704 119.914 0.017 0.000 2.398 271 V HA 0.282 4.403 4.120 0.000 0.000 0.286 271 V C 0.188 176.297 176.094 0.025 0.000 1.026 271 V CA -0.382 61.934 62.300 0.025 0.000 0.868 271 V CB 1.095 32.942 31.823 0.040 0.000 0.982 271 V HN 0.294 nan 8.190 nan 0.000 0.443 272 I N 7.396 127.979 120.570 0.021 0.000 2.339 272 I HA 0.464 4.635 4.170 0.000 0.000 0.290 272 I C -2.106 174.027 176.117 0.025 0.000 0.994 272 I CA -2.215 59.097 61.300 0.019 0.000 1.191 272 I CB 1.126 39.132 38.000 0.010 0.000 1.343 272 I HN 0.443 nan 8.210 nan 0.000 0.458 273 P HA 0.037 nan 4.420 nan 0.000 0.266 273 P C -0.087 177.226 177.300 0.022 0.000 1.195 273 P CA -0.381 62.744 63.100 0.042 0.000 0.768 273 P CB 0.436 32.165 31.700 0.048 0.000 0.838 274 E N 1.331 121.538 120.200 0.012 0.000 2.765 274 E HA 0.056 4.406 4.350 0.000 0.000 0.256 274 E C 1.226 177.830 176.600 0.008 0.000 0.935 274 E CA 1.335 57.733 56.400 -0.003 0.000 0.954 274 E CB -0.483 29.204 29.700 -0.021 0.000 0.908 274 E HN 0.792 nan 8.360 nan 0.000 0.500 275 G N 2.564 111.366 108.800 0.003 0.000 2.195 275 G HA2 -0.370 3.590 3.960 0.000 0.000 0.246 275 G HA3 -0.370 3.590 3.960 0.000 0.000 0.246 275 G C 0.881 175.788 174.900 0.012 0.000 0.984 275 G CA 0.523 45.628 45.100 0.008 0.000 0.633 275 G HN 0.736 nan 8.290 nan 0.000 0.525 276 A N 0.173 123.001 122.820 0.013 0.000 1.872 276 A HA 0.230 4.550 4.320 0.000 0.000 0.214 276 A C 2.190 179.779 177.584 0.007 0.000 1.187 276 A CA 2.132 54.177 52.037 0.014 0.000 0.614 276 A CB -0.438 18.572 19.000 0.015 0.000 0.826 276 A HN 0.465 nan 8.150 nan 0.000 0.442 277 R N -0.817 119.686 120.500 0.004 0.000 2.082 277 R HA -0.161 4.179 4.340 0.000 0.000 0.234 277 R C 2.540 178.840 176.300 -0.000 0.000 1.136 277 R CA 2.215 58.315 56.100 -0.000 0.000 0.935 277 R CB -0.621 29.677 30.300 -0.003 0.000 0.842 277 R HN 0.633 nan 8.270 nan 0.000 0.430 278 E N 1.184 121.384 120.200 -0.000 0.000 2.208 278 E HA -0.218 4.132 4.350 0.000 0.000 0.202 278 E C 1.672 178.273 176.600 0.002 0.000 1.014 278 E CA 1.889 58.289 56.400 -0.001 0.000 0.819 278 E CB -1.053 28.647 29.700 -0.001 0.000 0.735 278 E HN 0.724 nan 8.360 nan 0.000 0.469 279 I N -4.526 116.048 120.570 0.006 0.000 3.684 279 I HA 0.560 4.730 4.170 0.000 0.000 0.304 279 I C 1.746 177.865 176.117 0.003 0.000 1.278 279 I CA 0.630 61.934 61.300 0.008 0.000 1.272 279 I CB 0.262 38.271 38.000 0.015 0.000 1.029 279 I HN 0.290 nan 8.210 nan 0.000 0.458 280 G N 1.772 110.572 108.800 0.000 0.000 2.132 280 G HA2 -0.228 3.732 3.960 0.000 0.000 0.228 280 G HA3 -0.228 3.732 3.960 0.000 0.000 0.228 280 G C 0.029 174.926 174.900 -0.006 0.000 1.000 280 G CA -0.116 44.982 45.100 -0.003 0.000 0.693 280 G HN 0.396 nan 8.290 nan 0.000 0.515 281 L N 1.526 122.747 121.223 -0.004 0.000 2.513 281 L HA 0.312 4.652 4.340 0.000 0.000 0.272 281 L C 1.332 178.197 176.870 -0.010 0.000 1.187 281 L CA 0.352 55.187 54.840 -0.007 0.000 0.895 281 L CB 1.027 43.085 42.059 -0.003 0.000 1.147 281 L HN 0.315 nan 8.230 nan 0.000 0.483 282 S N 5.695 121.386 115.700 -0.014 0.000 2.465 282 S HA 0.408 4.878 4.470 0.000 0.000 0.280 282 S C -0.388 174.204 174.600 -0.013 0.000 1.232 282 S CA -0.411 57.781 58.200 -0.014 0.000 1.066 282 S CB -0.199 62.991 63.200 -0.018 0.000 0.929 282 S HN 0.408 nan 8.310 nan 0.000 0.494 283 I N 4.629 125.193 120.570 -0.010 0.000 2.512 283 I HA 0.276 4.446 4.170 0.000 0.000 0.287 283 I C 0.349 176.461 176.117 -0.008 0.000 1.069 283 I CA -0.553 60.742 61.300 -0.009 0.000 1.056 283 I CB 2.196 40.193 38.000 -0.006 0.000 1.229 283 I HN 0.711 nan 8.210 nan 0.000 0.429 284 S N 4.655 120.350 115.700 -0.009 0.000 2.647 284 S HA 0.567 5.038 4.470 0.000 0.000 0.284 284 S C 1.395 175.991 174.600 -0.007 0.000 1.134 284 S CA 0.178 58.373 58.200 -0.008 0.000 1.027 284 S CB 1.255 64.450 63.200 -0.009 0.000 1.180 284 S HN 0.608 nan 8.310 nan 0.000 0.521 285 K N 0.302 120.699 120.400 -0.006 0.000 1.985 285 K HA -0.066 4.254 4.320 0.000 0.000 0.210 285 K C 2.514 179.111 176.600 -0.005 0.000 1.047 285 K CA 2.429 58.713 56.287 -0.004 0.000 0.932 285 K CB -2.351 30.147 32.500 -0.002 0.000 0.716 285 K HN 0.974 nan 8.250 nan 0.000 0.439 286 T N -3.664 110.885 114.554 -0.007 0.000 2.915 286 T HA 0.356 4.706 4.350 0.000 0.000 0.269 286 T C 1.228 175.919 174.700 -0.016 0.000 1.071 286 T CA 1.249 63.343 62.100 -0.011 0.000 1.132 286 T CB -0.199 68.661 68.868 -0.013 0.000 0.878 286 T HN 1.385 nan 8.240 nan 0.000 0.479 287 G N 0.327 109.118 108.800 -0.014 0.000 2.351 287 G HA2 0.349 4.309 3.960 0.000 0.000 0.279 287 G HA3 0.349 4.309 3.960 0.000 0.000 0.279 287 G C -1.527 173.365 174.900 -0.013 0.000 1.297 287 G CA -0.833 44.258 45.100 -0.014 0.000 0.886 287 G HN 0.383 nan 8.290 nan 0.000 0.493 288 I N 1.074 121.637 120.570 -0.012 0.000 2.598 288 I HA 0.202 4.372 4.170 0.000 0.000 0.284 288 I C 0.726 176.833 176.117 -0.016 0.000 1.140 288 I CA -0.235 61.058 61.300 -0.011 0.000 1.420 288 I CB 1.076 39.073 38.000 -0.006 0.000 1.387 288 I HN 0.198 nan 8.210 nan 0.000 0.553 289 V N 7.959 127.862 119.914 -0.018 0.000 2.508 289 V HA 0.214 4.334 4.120 0.000 0.000 0.281 289 V C 0.320 176.397 176.094 -0.028 0.000 1.041 289 V CA -0.185 62.102 62.300 -0.021 0.000 1.016 289 V CB 0.959 32.770 31.823 -0.020 0.000 0.984 289 V HN 0.582 nan 8.190 nan 0.000 0.478 290 V N 1.827 121.726 119.914 -0.026 0.000 3.141 290 V HA 0.861 4.981 4.120 0.000 0.000 0.312 290 V C -0.554 175.526 176.094 -0.023 0.000 1.157 290 V CA -0.906 61.375 62.300 -0.032 0.000 1.041 290 V CB 2.208 34.019 31.823 -0.020 0.000 1.071 290 V HN 0.774 nan 8.190 nan 0.000 0.441 291 D N 0.384 120.770 120.400 -0.023 0.000 2.530 291 D HA 0.378 5.018 4.640 0.000 0.000 0.282 291 D C 0.578 176.888 176.300 0.018 0.000 1.204 291 D CA -0.149 53.847 54.000 -0.007 0.000 1.093 291 D CB 0.641 41.435 40.800 -0.011 0.000 1.154 291 D HN 0.537 nan 8.370 nan 0.000 0.593 292 E N -1.598 118.624 120.200 0.036 0.000 2.358 292 E HA 0.013 4.363 4.350 0.000 0.000 0.195 292 E C 1.616 178.285 176.600 0.115 0.000 1.010 292 E CA 1.184 57.624 56.400 0.068 0.000 0.856 292 E CB -0.296 29.447 29.700 0.070 0.000 0.795 292 E HN 0.646 nan 8.360 nan 0.000 0.504 293 T N -1.874 112.752 114.554 0.121 0.000 3.113 293 T HA 0.003 4.353 4.350 0.000 0.000 0.256 293 T C 1.030 175.847 174.700 0.195 0.000 1.131 293 T CA 0.174 62.369 62.100 0.159 0.000 1.074 293 T CB 0.025 68.991 68.868 0.164 0.000 0.944 293 T HN -0.008 nan 8.240 nan 0.000 0.516 294 M N -1.205 118.470 119.600 0.125 0.000 2.970 294 M HA -0.121 4.359 4.480 0.000 0.000 0.202 294 M C 0.115 176.450 176.300 0.058 0.000 0.601 294 M CA 0.618 56.004 55.300 0.144 0.000 0.767 294 M CB -2.334 30.390 32.600 0.207 0.000 2.747 294 M HN 0.543 nan 8.290 nan 0.000 0.312 295 K N 2.553 122.853 120.400 -0.166 0.000 2.276 295 K HA 0.408 4.728 4.320 0.000 0.000 0.283 295 K C 0.828 177.270 176.600 -0.264 0.000 1.044 295 K CA 0.440 56.410 56.287 -0.528 0.000 0.944 295 K CB 1.035 33.223 32.500 -0.520 0.000 1.012 295 K HN 0.310 nan 8.250 nan 0.000 0.472 296 T N 0.420 114.817 114.554 -0.261 0.000 2.814 296 T HA 0.071 4.421 4.350 0.000 0.000 0.284 296 T C 1.285 175.918 174.700 -0.112 0.000 0.998 296 T CA -0.295 61.725 62.100 -0.132 0.000 0.935 296 T CB 0.557 69.370 68.868 -0.091 0.000 1.167 296 T HN 0.744 nan 8.240 nan 0.000 0.545 297 N N 0.179 118.838 118.700 -0.069 0.000 2.364 297 N HA -0.088 4.652 4.740 0.000 0.000 0.183 297 N C 0.464 175.943 175.510 -0.052 0.000 1.022 297 N CA 0.627 53.645 53.050 -0.053 0.000 0.883 297 N CB -0.537 37.929 38.487 -0.035 0.000 0.965 297 N HN 0.587 nan 8.380 nan 0.000 0.438 298 I N 1.924 122.461 120.570 -0.054 0.000 2.342 298 I HA 0.183 4.353 4.170 0.000 0.000 0.291 298 I C -1.644 174.433 176.117 -0.068 0.000 1.010 298 I CA -1.942 59.333 61.300 -0.043 0.000 1.308 298 I CB 1.145 39.131 38.000 -0.022 0.000 1.400 298 I HN -0.122 nan 8.210 nan 0.000 0.488 299 P HA -0.011 nan 4.420 nan 0.000 0.240 299 P C 0.655 177.951 177.300 -0.007 0.000 1.190 299 P CA 0.738 63.803 63.100 -0.059 0.000 0.781 299 P CB 0.123 31.813 31.700 -0.017 0.000 0.931 300 N N -0.663 118.054 118.700 0.027 0.000 2.203 300 N HA 0.054 4.795 4.740 0.000 0.000 0.207 300 N C -0.517 175.163 175.510 0.285 0.000 1.130 300 N CA -0.052 53.090 53.050 0.153 0.000 0.861 300 N CB 0.240 38.649 38.487 -0.129 0.000 1.005 300 N HN -0.097 nan 8.380 nan 0.000 0.507 301 V N 1.669 121.640 119.914 0.095 0.000 2.448 301 V HA 0.473 4.593 4.120 0.000 0.000 0.295 301 V C -0.850 175.229 176.094 -0.025 0.000 1.025 301 V CA -0.674 61.704 62.300 0.130 0.000 0.859 301 V CB 0.887 32.744 31.823 0.056 0.000 0.988 301 V HN -0.028 nan 8.190 nan 0.000 0.431 302 F N 2.440 122.425 119.950 0.059 0.000 2.507 302 F HA 0.852 5.379 4.527 0.000 0.000 0.327 302 F C 0.414 176.216 175.800 0.004 0.000 1.068 302 F CA -0.669 57.343 58.000 0.021 0.000 0.965 302 F CB 2.065 41.064 39.000 -0.002 0.000 1.192 302 F HN 0.537 nan 8.300 nan 0.000 0.476 303 A N 1.210 124.124 122.820 0.158 0.000 2.381 303 A HA 0.728 5.048 4.320 0.000 0.000 0.299 303 A C -0.775 176.837 177.584 0.046 0.000 1.049 303 A CA -0.594 51.489 52.037 0.077 0.000 0.715 303 A CB 1.096 20.116 19.000 0.033 0.000 1.222 303 A HN 0.729 nan 8.150 nan 0.000 0.428 304 T N -0.455 114.107 114.554 0.013 0.000 2.907 304 T HA 0.872 5.222 4.350 0.000 0.000 0.292 304 T C 0.557 175.222 174.700 -0.057 0.000 1.043 304 T CA 0.134 62.216 62.100 -0.029 0.000 1.003 304 T CB 1.313 70.148 68.868 -0.055 0.000 1.084 304 T HN 2.648 nan 8.240 nan 0.000 0.483 305 G N 2.131 110.877 108.800 -0.089 0.000 2.598 305 G HA2 -0.221 3.739 3.960 0.000 0.000 0.244 305 G HA3 -0.221 3.739 3.960 0.000 0.000 0.244 305 G C 0.148 174.995 174.900 -0.089 0.000 1.302 305 G CA 0.375 45.411 45.100 -0.106 0.000 0.903 305 G HN 0.756 nan 8.290 nan 0.000 0.575 306 D N 0.419 120.772 120.400 -0.078 0.000 2.263 306 D HA 0.136 4.776 4.640 0.000 0.000 0.208 306 D C 2.673 178.945 176.300 -0.047 0.000 0.971 306 D CA 2.028 55.983 54.000 -0.075 0.000 0.867 306 D CB -0.597 40.177 40.800 -0.044 0.000 0.929 306 D HN 0.933 nan 8.370 nan 0.000 0.492 307 A N 1.356 124.159 122.820 -0.029 0.000 2.024 307 A HA -0.229 4.091 4.320 0.000 0.000 0.220 307 A C 1.831 179.403 177.584 -0.021 0.000 1.164 307 A CA 1.841 53.869 52.037 -0.015 0.000 0.643 307 A CB -0.580 18.419 19.000 -0.002 0.000 0.806 307 A HN 0.408 nan 8.150 nan 0.000 0.451 308 N N -1.908 116.772 118.700 -0.033 0.000 2.415 308 N HA 0.237 4.978 4.740 0.000 0.000 0.176 308 N C 1.178 176.662 175.510 -0.044 0.000 1.042 308 N CA 1.406 54.437 53.050 -0.032 0.000 0.902 308 N CB -0.515 37.955 38.487 -0.029 0.000 0.986 308 N HN 0.739 nan 8.380 nan 0.000 0.447 309 G N 0.221 108.982 108.800 -0.064 0.000 2.189 309 G HA2 -0.293 3.667 3.960 0.000 0.000 0.267 309 G HA3 -0.293 3.667 3.960 0.000 0.000 0.267 309 G C 0.736 175.583 174.900 -0.088 0.000 0.975 309 G CA 0.655 45.710 45.100 -0.075 0.000 0.644 309 G HN 0.362 nan 8.290 nan 0.000 0.537 310 L N -0.665 120.507 121.223 -0.084 0.000 2.201 310 L HA 0.343 4.684 4.340 0.000 0.000 0.212 310 L C 1.725 178.540 176.870 -0.091 0.000 1.105 310 L CA 1.512 56.311 54.840 -0.068 0.000 0.775 310 L CB -0.155 41.876 42.059 -0.047 0.000 0.913 310 L HN 0.855 nan 8.230 nan 0.000 0.440 311 A N -0.223 122.478 122.820 -0.199 0.000 3.068 311 A HA 0.344 4.664 4.320 0.000 0.000 0.269 311 A C -2.538 174.561 177.584 -0.809 0.000 1.259 311 A CA -0.515 51.339 52.037 -0.305 0.000 0.938 311 A CB -0.024 18.956 19.000 -0.034 0.000 1.433 311 A HN -0.144 nan 8.150 nan 0.000 0.664 312 P HA 0.389 nan 4.420 nan 0.000 0.225 312 P C -1.262 175.519 177.300 -0.864 0.000 1.813 312 P CA 0.405 63.035 63.100 -0.782 0.000 1.013 312 P CB -0.998 30.438 31.700 -0.440 0.000 1.961 313 Y N -1.245 118.984 120.300 -0.118 0.000 2.492 313 Y HA 0.234 4.784 4.550 0.000 0.000 0.346 313 Y C 1.341 177.183 175.900 -0.096 0.000 0.997 313 Y CA -1.342 56.694 58.100 -0.106 0.000 1.025 313 Y CB 0.418 38.710 38.460 -0.281 0.000 1.263 313 Y HN -0.079 nan 8.280 nan 0.000 0.454 314 Y N 2.663 123.026 120.300 0.105 0.000 2.081 314 Y HA -0.329 4.222 4.550 0.000 0.000 0.280 314 Y C 2.678 178.578 175.900 0.001 0.000 1.163 314 Y CA 2.708 60.841 58.100 0.055 0.000 1.135 314 Y CB -0.135 38.389 38.460 0.107 0.000 0.970 314 Y HN 0.840 nan 8.280 nan 0.000 0.498 315 H N -1.240 117.875 119.070 0.075 0.000 2.423 315 H HA 0.012 4.568 4.556 0.000 0.000 0.297 315 H C 2.149 177.405 175.328 -0.120 0.000 1.075 315 H CA 1.196 57.205 56.048 -0.065 0.000 1.342 315 H CB -1.148 28.622 29.762 0.014 0.000 1.395 315 H HN 0.442 nan 8.280 nan 0.000 0.530 316 A N 1.938 124.489 122.820 -0.448 0.000 1.898 316 A HA 0.053 4.373 4.320 0.000 0.000 0.216 316 A C 2.821 180.261 177.584 -0.240 0.000 1.181 316 A CA 1.856 53.731 52.037 -0.270 0.000 0.620 316 A CB -1.008 17.886 19.000 -0.177 0.000 0.819 316 A HN 0.580 nan 8.150 nan 0.000 0.442 317 A N -0.424 122.229 122.820 -0.277 0.000 1.883 317 A HA -0.050 4.270 4.320 0.000 0.000 0.217 317 A C 2.247 179.599 177.584 -0.386 0.000 1.186 317 A CA 1.942 53.799 52.037 -0.299 0.000 0.624 317 A CB -1.026 17.795 19.000 -0.298 0.000 0.822 317 A HN 0.398 nan 8.150 nan 0.000 0.444 318 V N 0.036 119.622 119.914 -0.547 0.000 2.261 318 V HA -0.265 3.855 4.120 0.000 0.000 0.246 318 V C 2.676 178.523 176.094 -0.411 0.000 1.047 318 V CA 2.433 64.340 62.300 -0.656 0.000 1.015 318 V CB -0.842 30.430 31.823 -0.919 0.000 0.642 318 V HN 0.647 nan 8.190 nan 0.000 0.446 319 R N 0.306 120.630 120.500 -0.295 0.000 2.096 319 R HA -0.169 4.172 4.340 0.000 0.000 0.240 319 R C 2.146 178.344 176.300 -0.169 0.000 1.139 319 R CA 2.120 58.103 56.100 -0.194 0.000 0.952 319 R CB -0.662 29.559 30.300 -0.131 0.000 0.854 319 R HN 0.526 nan 8.270 nan 0.000 0.436 320 M N -0.812 118.689 119.600 -0.165 0.000 2.159 320 M HA -0.119 4.361 4.480 0.000 0.000 0.263 320 M C 2.399 178.614 176.300 -0.141 0.000 1.063 320 M CA 1.903 57.129 55.300 -0.123 0.000 1.110 320 M CB -0.393 32.145 32.600 -0.103 0.000 1.374 320 M HN 0.165 nan 8.290 nan 0.000 0.411 321 S N 0.753 116.338 115.700 -0.190 0.000 2.359 321 S HA -0.108 4.363 4.470 0.000 0.000 0.224 321 S C 1.833 176.314 174.600 -0.199 0.000 1.035 321 S CA 1.069 59.150 58.200 -0.198 0.000 1.018 321 S CB -0.127 62.928 63.200 -0.240 0.000 0.876 321 S HN 0.282 nan 8.310 nan 0.000 0.448 322 I N 1.839 122.292 120.570 -0.195 0.000 2.252 322 I HA -0.102 4.068 4.170 0.000 0.000 0.245 322 I C 2.754 178.760 176.117 -0.184 0.000 1.102 322 I CA 1.333 62.528 61.300 -0.174 0.000 1.385 322 I CB -1.851 36.058 38.000 -0.152 0.000 1.064 322 I HN 0.324 nan 8.210 nan 0.000 0.414 323 A N 0.952 123.673 122.820 -0.166 0.000 1.902 323 A HA -0.125 4.195 4.320 0.000 0.000 0.217 323 A C 2.596 180.063 177.584 -0.196 0.000 1.181 323 A CA 1.953 53.897 52.037 -0.156 0.000 0.623 323 A CB -0.792 18.147 19.000 -0.101 0.000 0.818 323 A HN 0.405 nan 8.150 nan 0.000 0.443 324 A N -0.087 122.598 122.820 -0.225 0.000 1.908 324 A HA 0.078 4.399 4.320 0.000 0.000 0.218 324 A C 2.494 179.707 177.584 -0.618 0.000 1.181 324 A CA 2.328 54.086 52.037 -0.464 0.000 0.627 324 A CB -1.002 17.789 19.000 -0.348 0.000 0.818 324 A HN 1.100 nan 8.150 nan 0.000 0.445 325 A N -0.116 122.455 122.820 -0.415 0.000 1.930 325 A HA -0.150 4.170 4.320 0.000 0.000 0.217 325 A C 1.917 179.262 177.584 -0.398 0.000 1.175 325 A CA 1.666 53.456 52.037 -0.413 0.000 0.627 325 A CB -0.532 18.287 19.000 -0.301 0.000 0.815 325 A HN 0.545 nan 8.150 nan 0.000 0.443 326 N N 0.791 119.307 118.700 -0.308 0.000 2.142 326 N HA -0.109 4.631 4.740 0.000 0.000 0.186 326 N C 1.315 176.676 175.510 -0.247 0.000 1.023 326 N CA 1.309 54.212 53.050 -0.245 0.000 0.852 326 N CB -0.505 37.867 38.487 -0.191 0.000 0.998 326 N HN 0.454 nan 8.380 nan 0.000 0.424 327 N N 1.045 119.581 118.700 -0.272 0.000 2.188 327 N HA -0.006 4.734 4.740 0.000 0.000 0.184 327 N C 1.901 177.229 175.510 -0.304 0.000 1.018 327 N CA 0.426 53.364 53.050 -0.186 0.000 0.858 327 N CB -0.207 38.274 38.487 -0.011 0.000 0.989 327 N HN 0.290 nan 8.380 nan 0.000 0.426 328 I N 0.949 121.146 120.570 -0.621 0.000 2.226 328 I HA -0.221 3.950 4.170 0.000 0.000 0.245 328 I C 2.305 178.106 176.117 -0.527 0.000 1.100 328 I CA 0.973 61.769 61.300 -0.840 0.000 1.374 328 I CB -0.125 37.287 38.000 -0.980 0.000 1.057 328 I HN 0.076 nan 8.210 nan 0.000 0.413 329 M N 0.001 119.354 119.600 -0.411 0.000 2.159 329 M HA -0.162 4.318 4.480 0.000 0.000 0.263 329 M C 2.001 178.269 176.300 -0.053 0.000 1.063 329 M CA 1.661 56.824 55.300 -0.229 0.000 1.110 329 M CB -0.379 32.070 32.600 -0.252 0.000 1.374 329 M HN 0.268 nan 8.290 nan 0.000 0.411 330 A N 0.215 122.986 122.820 -0.081 0.000 2.268 330 A HA -0.026 4.294 4.320 0.000 0.000 0.221 330 A C 0.697 178.299 177.584 0.030 0.000 1.287 330 A CA 0.363 52.393 52.037 -0.012 0.000 0.902 330 A CB -1.075 17.914 19.000 -0.017 0.000 0.877 330 A HN 0.704 nan 8.150 nan 0.000 0.487 331 N N -2.038 116.682 118.700 0.032 0.000 2.710 331 N HA -0.238 4.502 4.740 0.000 0.000 0.249 331 N C 0.905 176.540 175.510 0.208 0.000 1.059 331 N CA 1.924 55.066 53.050 0.153 0.000 0.720 331 N CB -1.361 37.236 38.487 0.184 0.000 0.983 331 N HN 1.408 nan 8.380 nan 0.000 0.544 332 G N -2.398 106.483 108.800 0.134 0.000 2.259 332 G HA2 -0.291 3.669 3.960 0.000 0.000 0.217 332 G HA3 -0.291 3.669 3.960 0.000 0.000 0.217 332 G C 0.281 175.279 174.900 0.162 0.000 1.001 332 G CA 0.188 45.429 45.100 0.236 0.000 0.627 332 G HN 0.396 nan 8.290 nan 0.000 0.501 333 M N 2.593 122.258 119.600 0.108 0.000 2.249 333 M HA 0.235 4.715 4.480 0.000 0.000 0.340 333 M C -1.784 174.568 176.300 0.088 0.000 1.166 333 M CA -0.659 54.693 55.300 0.086 0.000 1.115 333 M CB 0.449 33.088 32.600 0.065 0.000 1.606 333 M HN 0.030 nan 8.290 nan 0.000 0.448 334 P HA 0.075 nan 4.420 nan 0.000 0.225 334 P C 0.673 178.051 177.300 0.130 0.000 1.813 334 P CA -0.073 63.105 63.100 0.131 0.000 1.013 334 P CB -0.523 31.266 31.700 0.148 0.000 1.961 335 V N -2.275 117.663 119.914 0.039 0.000 3.217 335 V HA 0.139 4.259 4.120 0.000 0.000 0.264 335 V C 0.378 176.335 176.094 -0.228 0.000 1.135 335 V CA 0.903 63.186 62.300 -0.028 0.000 1.142 335 V CB -0.842 30.952 31.823 -0.048 0.000 0.754 335 V HN 0.138 nan 8.190 nan 0.000 0.484 336 D N -0.674 119.552 120.400 -0.290 0.000 2.756 336 D HA 0.565 5.205 4.640 0.000 0.000 0.226 336 D C -1.442 174.602 176.300 -0.427 0.000 1.186 336 D CA -0.461 53.180 54.000 -0.599 0.000 0.845 336 D CB 2.211 42.813 40.800 -0.330 0.000 1.610 336 D HN 0.334 nan 8.370 nan 0.000 0.465 337 Y N -0.547 119.755 120.300 0.003 0.000 2.571 337 Y HA 0.649 5.199 4.550 0.000 0.000 0.341 337 Y C -1.035 174.861 175.900 -0.007 0.000 1.076 337 Y CA -1.316 56.786 58.100 0.004 0.000 1.029 337 Y CB 1.010 39.475 38.460 0.007 0.000 1.308 337 Y HN 0.015 nan 8.280 nan 0.000 0.461 338 V N 1.646 121.654 119.914 0.156 0.000 2.370 338 V HA 0.248 4.368 4.120 0.000 0.000 0.283 338 V C -0.821 175.316 176.094 0.073 0.000 1.023 338 V CA -0.510 61.834 62.300 0.073 0.000 0.857 338 V CB 1.459 33.292 31.823 0.016 0.000 0.985 338 V HN 0.813 nan 8.190 nan 0.000 0.443 339 D N 4.177 124.609 120.400 0.052 0.000 2.494 339 D HA 0.222 4.862 4.640 0.000 0.000 0.217 339 D C 0.942 177.237 176.300 -0.009 0.000 1.153 339 D CA -0.045 53.964 54.000 0.015 0.000 0.954 339 D CB 1.306 42.104 40.800 -0.004 0.000 1.034 339 D HN 0.221 nan 8.370 nan 0.000 0.518 340 V N 4.680 124.593 119.914 -0.002 0.000 2.287 340 V HA -0.313 3.807 4.120 0.000 0.000 0.248 340 V C 2.503 178.596 176.094 -0.001 0.000 1.053 340 V CA 2.329 64.630 62.300 0.001 0.000 1.027 340 V CB -0.640 31.191 31.823 0.014 0.000 0.646 340 V HN 0.667 nan 8.190 nan 0.000 0.447 341 K N 1.535 121.933 120.400 -0.003 0.000 2.209 341 K HA -0.161 4.159 4.320 0.000 0.000 0.204 341 K C 1.841 178.427 176.600 -0.025 0.000 1.048 341 K CA 1.887 58.173 56.287 -0.001 0.000 0.940 341 K CB -0.477 32.022 32.500 -0.002 0.000 0.729 341 K HN 0.575 nan 8.250 nan 0.000 0.451 342 S N 0.452 116.123 115.700 -0.049 0.000 2.631 342 S HA 0.190 4.660 4.470 0.000 0.000 0.217 342 S C 0.516 175.072 174.600 -0.073 0.000 0.958 342 S CA -0.715 57.438 58.200 -0.079 0.000 0.920 342 S CB -0.493 62.629 63.200 -0.131 0.000 0.776 342 S HN 0.247 nan 8.310 nan 0.000 0.517 343 I N 3.591 124.127 120.570 -0.055 0.000 2.312 343 I HA 0.341 4.511 4.170 0.000 0.000 0.291 343 I C -2.316 173.746 176.117 -0.091 0.000 1.031 343 I CA -2.637 58.637 61.300 -0.044 0.000 1.293 343 I CB 0.948 38.921 38.000 -0.046 0.000 1.403 343 I HN 0.048 nan 8.210 nan 0.000 0.484 344 P HA 0.118 nan 4.420 nan 0.000 0.269 344 P C -0.736 176.395 177.300 -0.281 0.000 1.209 344 P CA -0.096 62.892 63.100 -0.188 0.000 0.776 344 P CB 0.852 32.451 31.700 -0.168 0.000 0.876 345 V N 2.525 122.061 119.914 -0.630 0.000 2.656 345 V HA 0.460 4.580 4.120 0.000 0.000 0.307 345 V C -0.033 175.638 176.094 -0.704 0.000 1.051 345 V CA -0.256 61.531 62.300 -0.855 0.000 0.893 345 V CB 2.255 33.256 31.823 -1.371 0.000 0.999 345 V HN 0.522 nan 8.190 nan 0.000 0.426 346 T N 5.645 119.893 114.554 -0.509 0.000 2.840 346 T HA 0.538 4.888 4.350 0.000 0.000 0.287 346 T C -0.528 173.922 174.700 -0.416 0.000 0.991 346 T CA -0.333 61.460 62.100 -0.512 0.000 0.964 346 T CB 1.019 69.442 68.868 -0.740 0.000 0.954 346 T HN 0.306 nan 8.240 nan 0.000 0.438 347 I N 3.695 124.119 120.570 -0.244 0.000 2.337 347 I HA 0.188 4.358 4.170 0.000 0.000 0.291 347 I C 0.043 176.104 176.117 -0.093 0.000 1.046 347 I CA -0.613 60.664 61.300 -0.038 0.000 1.324 347 I CB 0.141 38.191 38.000 0.083 0.000 1.409 347 I HN 0.761 nan 8.210 nan 0.000 0.494 348 Y N 4.405 124.748 120.300 0.072 0.000 2.873 348 Y HA 0.033 4.583 4.550 0.000 0.000 0.375 348 Y C 1.677 177.594 175.900 0.028 0.000 1.070 348 Y CA -0.462 57.655 58.100 0.028 0.000 1.644 348 Y CB -0.216 38.248 38.460 0.008 0.000 1.495 348 Y HN 0.591 nan 8.280 nan 0.000 0.494 349 T N -2.038 112.588 114.554 0.121 0.000 2.640 349 T HA 0.289 4.639 4.350 0.000 0.000 0.316 349 T C 0.054 174.772 174.700 0.030 0.000 1.036 349 T CA -0.394 61.749 62.100 0.072 0.000 1.009 349 T CB 1.100 70.000 68.868 0.053 0.000 1.017 349 T HN 0.200 nan 8.240 nan 0.000 0.530 350 I N 2.608 123.166 120.570 -0.020 0.000 2.390 350 I HA 0.315 4.485 4.170 0.000 0.000 0.283 350 I C -1.993 174.067 176.117 -0.096 0.000 1.016 350 I CA -2.452 58.801 61.300 -0.078 0.000 1.151 350 I CB 1.802 39.708 38.000 -0.157 0.000 1.293 350 I HN 0.573 nan 8.210 nan 0.000 0.458 351 P HA 0.156 nan 4.420 nan 0.000 0.272 351 P C -0.307 176.986 177.300 -0.011 0.000 1.240 351 P CA -0.316 62.763 63.100 -0.036 0.000 0.791 351 P CB 0.750 32.442 31.700 -0.013 0.000 0.978 352 S N 0.666 116.355 115.700 -0.018 0.000 2.632 352 S HA 0.426 4.896 4.470 0.000 0.000 0.267 352 S C -0.092 174.496 174.600 -0.020 0.000 1.276 352 S CA -0.717 57.450 58.200 -0.055 0.000 0.998 352 S CB 0.420 63.516 63.200 -0.174 0.000 0.953 352 S HN 0.466 nan 8.310 nan 0.000 0.547 353 L N 1.168 122.376 121.223 -0.026 0.000 2.333 353 L HA 0.705 5.045 4.340 0.000 0.000 0.280 353 L C -0.732 176.140 176.870 0.002 0.000 1.004 353 L CA -0.058 54.816 54.840 0.056 0.000 0.820 353 L CB 1.634 43.751 42.059 0.095 0.000 1.247 353 L HN 0.778 nan 8.230 nan 0.000 0.416 354 S N 4.174 119.904 115.700 0.050 0.000 2.513 354 S HA 0.840 5.310 4.470 0.000 0.000 0.299 354 S C -1.478 173.208 174.600 0.144 0.000 1.087 354 S CA -0.348 57.825 58.200 -0.045 0.000 1.012 354 S CB 1.418 64.554 63.200 -0.107 0.000 1.044 354 S HN 0.630 nan 8.310 nan 0.000 0.485 355 Y N -0.816 119.455 120.300 -0.047 0.000 2.609 355 Y HA 0.862 5.412 4.550 0.000 0.000 0.336 355 Y C -1.318 174.555 175.900 -0.045 0.000 1.129 355 Y CA -1.233 56.870 58.100 0.004 0.000 1.040 355 Y CB 0.958 39.420 38.460 0.003 0.000 1.310 355 Y HN 0.508 nan 8.280 nan 0.000 0.460 356 V N 2.051 122.049 119.914 0.141 0.000 3.000 356 V HA 0.799 4.920 4.120 0.000 0.000 0.300 356 V C 0.052 176.187 176.094 0.067 0.000 1.251 356 V CA 0.282 62.598 62.300 0.027 0.000 0.972 356 V CB 1.292 33.088 31.823 -0.045 0.000 1.065 356 V HN 2.138 nan 8.190 nan 0.000 0.431 357 G N 5.238 114.061 108.800 0.038 0.000 2.542 357 G HA2 -0.163 3.798 3.960 0.000 0.000 0.235 357 G HA3 -0.163 3.798 3.960 0.000 0.000 0.235 357 G C -0.474 174.450 174.900 0.041 0.000 1.286 357 G CA -0.045 45.067 45.100 0.019 0.000 0.904 357 G HN 1.245 nan 8.290 nan 0.000 0.577 358 I N 1.477 122.060 120.570 0.020 0.000 2.342 358 I HA 0.440 4.611 4.170 0.000 0.000 0.291 358 I C 0.795 176.928 176.117 0.027 0.000 1.010 358 I CA -0.366 60.944 61.300 0.018 0.000 1.308 358 I CB 0.828 38.832 38.000 0.007 0.000 1.400 358 I HN 0.387 nan 8.210 nan 0.000 0.488 359 L N 7.742 128.974 121.223 0.014 0.000 2.365 359 L HA 0.398 4.738 4.340 0.000 0.000 0.267 359 L C -1.547 175.324 176.870 0.002 0.000 1.033 359 L CA -1.629 53.219 54.840 0.014 0.000 0.802 359 L CB 0.851 42.869 42.059 -0.068 0.000 1.267 359 L HN 0.310 nan 8.230 nan 0.000 0.457 360 P HA -0.190 nan 4.420 nan 0.000 0.216 360 P C 1.709 179.003 177.300 -0.010 0.000 1.150 360 P CA 1.232 64.344 63.100 0.020 0.000 0.843 360 P CB 0.246 31.975 31.700 0.048 0.000 0.787 361 S N -0.629 115.046 115.700 -0.042 0.000 2.353 361 S HA -0.232 4.239 4.470 0.000 0.000 0.222 361 S C 2.045 176.624 174.600 -0.034 0.000 1.035 361 S CA 1.495 59.666 58.200 -0.048 0.000 1.025 361 S CB -0.710 62.443 63.200 -0.079 0.000 0.902 361 S HN 0.005 nan 8.310 nan 0.000 0.440 362 K N 0.373 120.752 120.400 -0.035 0.000 2.057 362 K HA -0.005 4.315 4.320 0.000 0.000 0.206 362 K C 2.312 178.906 176.600 -0.010 0.000 1.050 362 K CA 1.074 57.348 56.287 -0.022 0.000 0.935 362 K CB -0.532 31.956 32.500 -0.020 0.000 0.715 362 K HN 0.443 nan 8.250 nan 0.000 0.439 363 A N 1.434 124.252 122.820 -0.003 0.000 1.908 363 A HA -0.195 4.125 4.320 0.000 0.000 0.218 363 A C 2.131 179.718 177.584 0.005 0.000 1.181 363 A CA 1.468 53.509 52.037 0.006 0.000 0.627 363 A CB -0.511 18.499 19.000 0.016 0.000 0.818 363 A HN 0.303 nan 8.150 nan 0.000 0.445 364 R N -0.211 120.290 120.500 0.002 0.000 2.081 364 R HA -0.117 4.223 4.340 0.000 0.000 0.235 364 R C 2.047 178.345 176.300 -0.003 0.000 1.131 364 R CA 1.683 57.783 56.100 0.001 0.000 0.960 364 R CB -0.177 30.122 30.300 -0.002 0.000 0.856 364 R HN 0.503 nan 8.270 nan 0.000 0.436 365 K N -0.181 120.215 120.400 -0.007 0.000 2.148 365 K HA -0.087 4.233 4.320 0.000 0.000 0.204 365 K C 1.975 178.571 176.600 -0.005 0.000 1.050 365 K CA 1.237 57.519 56.287 -0.008 0.000 0.942 365 K CB -0.017 32.475 32.500 -0.013 0.000 0.724 365 K HN 0.281 nan 8.250 nan 0.000 0.446 366 M N -0.369 119.229 119.600 -0.004 0.000 2.492 366 M HA 0.018 4.498 4.480 0.000 0.000 0.262 366 M C 1.018 177.319 176.300 0.001 0.000 1.090 366 M CA 1.014 56.312 55.300 -0.002 0.000 1.110 366 M CB 0.150 32.750 32.600 -0.001 0.000 1.407 366 M HN 0.431 nan 8.290 nan 0.000 0.470 367 G N 1.632 110.433 108.800 0.003 0.000 2.143 367 G HA2 -0.221 3.739 3.960 0.000 0.000 0.249 367 G HA3 -0.221 3.739 3.960 0.000 0.000 0.249 367 G C 0.079 174.985 174.900 0.009 0.000 0.981 367 G CA -0.374 44.729 45.100 0.005 0.000 0.665 367 G HN 0.454 nan 8.290 nan 0.000 0.528 368 I N 1.253 121.830 120.570 0.011 0.000 2.371 368 I HA 0.266 4.436 4.170 0.000 0.000 0.290 368 I C 0.283 176.414 176.117 0.023 0.000 1.028 368 I CA -0.507 60.803 61.300 0.017 0.000 1.345 368 I CB 0.906 38.917 38.000 0.019 0.000 1.407 368 I HN 0.024 nan 8.210 nan 0.000 0.501 369 E N 7.030 127.246 120.200 0.026 0.000 2.249 369 E HA 0.526 4.877 4.350 0.000 0.000 0.280 369 E C -0.494 176.133 176.600 0.045 0.000 1.016 369 E CA -0.461 55.958 56.400 0.031 0.000 0.830 369 E CB 2.404 32.120 29.700 0.027 0.000 1.081 369 E HN 0.524 nan 8.360 nan 0.000 0.395 370 I N -1.970 118.632 120.570 0.052 0.000 2.934 370 I HA 0.610 4.780 4.170 0.000 0.000 0.306 370 I C -0.705 175.464 176.117 0.087 0.000 1.110 370 I CA -1.225 60.120 61.300 0.075 0.000 1.019 370 I CB 2.030 40.071 38.000 0.068 0.000 1.227 370 I HN 0.017 nan 8.210 nan 0.000 0.434 371 V N 2.078 122.071 119.914 0.131 0.000 2.604 371 V HA 0.503 4.623 4.120 0.000 0.000 0.305 371 V C -0.445 175.765 176.094 0.194 0.000 1.043 371 V CA -0.559 61.826 62.300 0.142 0.000 0.888 371 V CB 1.598 33.501 31.823 0.132 0.000 0.995 371 V HN 0.780 nan 8.190 nan 0.000 0.429 372 E N 2.482 122.767 120.200 0.142 0.000 2.171 372 E HA 0.733 5.083 4.350 0.000 0.000 0.271 372 E C -0.576 176.100 176.600 0.128 0.000 0.916 372 E CA -0.608 55.861 56.400 0.114 0.000 0.774 372 E CB 2.376 32.121 29.700 0.075 0.000 1.128 372 E HN 0.835 nan 8.360 nan 0.000 0.403 373 A N 3.244 126.155 122.820 0.151 0.000 2.337 373 A HA 0.534 4.854 4.320 0.000 0.000 0.329 373 A C -0.515 177.105 177.584 0.059 0.000 1.146 373 A CA -0.638 51.481 52.037 0.137 0.000 0.800 373 A CB 1.020 20.165 19.000 0.242 0.000 1.220 373 A HN 0.755 nan 8.150 nan 0.000 0.472 374 E N 0.898 121.135 120.200 0.062 0.000 2.367 374 E HA 0.659 5.009 4.350 0.000 0.000 0.273 374 E C -1.986 174.699 176.600 0.141 0.000 0.903 374 E CA -0.633 55.788 56.400 0.035 0.000 0.764 374 E CB 1.735 31.422 29.700 -0.023 0.000 1.252 374 E HN 0.669 nan 8.360 nan 0.000 0.446 375 Y N 2.167 122.454 120.300 -0.023 0.000 2.457 375 Y HA 0.355 4.905 4.550 0.000 0.000 0.343 375 Y C -1.391 174.502 175.900 -0.012 0.000 0.994 375 Y CA -0.980 57.137 58.100 0.029 0.000 1.031 375 Y CB 1.970 40.471 38.460 0.069 0.000 1.246 375 Y HN 0.736 nan 8.280 nan 0.000 0.449 376 N N 6.302 124.798 118.700 -0.340 0.000 2.426 376 N HA 0.116 4.857 4.740 0.000 0.000 0.275 376 N C 0.362 175.731 175.510 -0.235 0.000 1.019 376 N CA -0.407 52.517 53.050 -0.211 0.000 0.941 376 N CB 1.237 39.611 38.487 -0.189 0.000 1.123 376 N HN 0.854 nan 8.380 nan 0.000 0.486 377 M N 2.246 121.863 119.600 0.029 0.000 2.460 377 M HA -0.046 4.434 4.480 0.000 0.000 0.263 377 M C 1.376 177.706 176.300 0.051 0.000 1.071 377 M CA 0.807 56.187 55.300 0.133 0.000 1.096 377 M CB -0.891 31.780 32.600 0.118 0.000 1.408 377 M HN 0.662 nan 8.290 nan 0.000 0.463 378 E N 0.558 120.746 120.200 -0.021 0.000 2.284 378 E HA -0.224 4.126 4.350 0.000 0.000 0.200 378 E C 1.175 177.747 176.600 -0.047 0.000 1.008 378 E CA 1.102 57.484 56.400 -0.030 0.000 0.829 378 E CB 0.064 29.733 29.700 -0.051 0.000 0.744 378 E HN 0.628 nan 8.360 nan 0.000 0.491 379 E N 0.382 120.525 120.200 -0.095 0.000 2.476 379 E HA -0.009 4.342 4.350 0.000 0.000 0.199 379 E C -0.004 176.620 176.600 0.041 0.000 1.021 379 E CA -0.194 56.151 56.400 -0.091 0.000 0.907 379 E CB 0.229 29.765 29.700 -0.273 0.000 0.974 379 E HN 0.121 nan 8.360 nan 0.000 0.489 380 D N 0.377 120.858 120.400 0.135 0.000 2.424 380 D HA -0.028 4.612 4.640 0.000 0.000 0.244 380 D C 1.272 177.582 176.300 0.017 0.000 1.134 380 D CA -0.095 53.973 54.000 0.114 0.000 0.881 380 D CB 1.473 42.349 40.800 0.126 0.000 1.191 380 D HN -0.288 nan 8.370 nan 0.000 0.445 381 V N 3.133 123.033 119.914 -0.024 0.000 2.255 381 V HA -0.257 3.863 4.120 0.000 0.000 0.247 381 V C 2.316 178.345 176.094 -0.109 0.000 1.051 381 V CA 2.115 64.371 62.300 -0.072 0.000 1.018 381 V CB -0.706 31.045 31.823 -0.120 0.000 0.641 381 V HN 0.636 nan 8.190 nan 0.000 0.445 382 S N 0.019 115.657 115.700 -0.103 0.000 2.402 382 S HA -0.107 4.363 4.470 0.000 0.000 0.229 382 S C 2.192 176.700 174.600 -0.152 0.000 1.021 382 S CA 1.221 59.309 58.200 -0.187 0.000 0.974 382 S CB -0.479 62.705 63.200 -0.026 0.000 0.800 382 S HN 0.654 nan 8.310 nan 0.000 0.484 383 A N 1.308 124.114 122.820 -0.023 0.000 1.933 383 A HA -0.193 4.127 4.320 0.000 0.000 0.218 383 A C 2.103 179.707 177.584 0.033 0.000 1.175 383 A CA 1.458 53.523 52.037 0.047 0.000 0.628 383 A CB -0.515 18.520 19.000 0.058 0.000 0.814 383 A HN 0.537 nan 8.150 nan 0.000 0.444 384 Q N -0.630 119.156 119.800 -0.024 0.000 2.096 384 Q HA 0.019 4.359 4.340 0.000 0.000 0.197 384 Q C 2.019 177.986 176.000 -0.055 0.000 0.964 384 Q CA 1.243 57.032 55.803 -0.024 0.000 0.838 384 Q CB -0.254 28.464 28.738 -0.034 0.000 0.906 384 Q HN 0.723 nan 8.270 nan 0.000 0.444 385 I N -0.165 120.308 120.570 -0.160 0.000 2.151 385 I HA -0.295 3.875 4.170 0.000 0.000 0.243 385 I C 1.409 177.446 176.117 -0.133 0.000 1.080 385 I CA 1.328 62.491 61.300 -0.228 0.000 1.339 385 I CB -0.190 37.545 38.000 -0.441 0.000 1.039 385 I HN 0.249 nan 8.210 nan 0.000 0.409 386 Y N 0.796 121.118 120.300 0.037 0.000 2.490 386 Y HA 0.234 4.784 4.550 -0.000 0.000 0.281 386 Y C 1.834 177.792 175.900 0.096 0.000 1.174 386 Y CA 0.051 58.193 58.100 0.070 0.000 1.295 386 Y CB -0.769 37.760 38.460 0.115 0.000 1.062 386 Y HN 0.292 nan 8.280 nan 0.000 0.522 387 G N 0.953 109.872 108.800 0.199 0.000 2.249 387 G HA2 -0.303 3.657 3.960 0.000 0.000 0.273 387 G HA3 -0.303 3.657 3.960 0.000 0.000 0.273 387 G C 0.027 175.095 174.900 0.279 0.000 1.036 387 G CA 0.031 45.239 45.100 0.179 0.000 0.824 387 G HN 0.475 nan 8.290 nan 0.000 0.504 388 Q N -0.846 119.111 119.800 0.262 0.000 2.721 388 Q HA 0.329 4.669 4.340 0.000 0.000 0.257 388 Q C 0.894 176.969 176.000 0.125 0.000 1.070 388 Q CA -0.468 55.462 55.803 0.211 0.000 0.910 388 Q CB 0.708 29.566 28.738 0.200 0.000 1.163 388 Q HN 0.451 nan 8.270 nan 0.000 0.501 389 K N 0.415 120.878 120.400 0.103 0.000 2.374 389 K HA 0.060 4.380 4.320 0.000 0.000 0.196 389 K C -0.343 176.289 176.600 0.053 0.000 1.023 389 K CA 0.207 56.535 56.287 0.069 0.000 1.103 389 K CB 0.622 33.155 32.500 0.056 0.000 0.848 389 K HN 0.348 nan 8.250 nan 0.000 0.528 390 E N 0.921 121.153 120.200 0.055 0.000 2.338 390 E HA 0.418 4.768 4.350 0.000 0.000 0.272 390 E C 0.417 177.047 176.600 0.051 0.000 1.029 390 E CA -0.013 56.415 56.400 0.047 0.000 0.872 390 E CB 1.136 30.860 29.700 0.040 0.000 1.015 390 E HN 0.256 nan 8.360 nan 0.000 0.417 391 G N -0.133 108.700 108.800 0.055 0.000 2.361 391 G HA2 0.308 4.268 3.960 0.000 0.000 0.331 391 G HA3 0.308 4.268 3.960 0.000 0.000 0.331 391 G C -1.629 173.307 174.900 0.059 0.000 1.324 391 G CA -0.392 44.750 45.100 0.069 0.000 0.984 391 G HN 0.839 nan 8.290 nan 0.000 0.586 392 V N -0.447 119.496 119.914 0.048 0.000 3.023 392 V HA 0.763 4.883 4.120 0.000 0.000 0.294 392 V C -1.660 174.362 176.094 -0.120 0.000 1.324 392 V CA -0.558 61.731 62.300 -0.018 0.000 0.979 392 V CB 1.825 33.611 31.823 -0.062 0.000 1.093 392 V HN 1.928 nan 8.190 nan 0.000 0.434 393 L N 5.985 127.141 121.223 -0.111 0.000 2.322 393 L HA 0.747 5.088 4.340 0.000 0.000 0.281 393 L C -0.734 175.926 176.870 -0.351 0.000 1.014 393 L CA 0.039 54.755 54.840 -0.206 0.000 0.815 393 L CB 1.589 43.607 42.059 -0.069 0.000 1.247 393 L HN 0.656 nan 8.230 nan 0.000 0.421 394 K N 6.548 126.573 120.400 -0.624 0.000 2.426 394 K HA 0.498 4.818 4.320 0.000 0.000 0.254 394 K C -1.435 174.934 176.600 -0.384 0.000 0.936 394 K CA -0.567 55.371 56.287 -0.581 0.000 0.801 394 K CB 2.142 34.051 32.500 -0.985 0.000 1.139 394 K HN 0.632 nan 8.250 nan 0.000 0.424 395 L N 4.286 125.365 121.223 -0.241 0.000 2.289 395 L HA 0.442 4.782 4.340 0.000 0.000 0.285 395 L C -0.122 176.518 176.870 -0.383 0.000 1.049 395 L CA -1.070 53.567 54.840 -0.338 0.000 0.804 395 L CB 0.866 42.719 42.059 -0.344 0.000 1.195 395 L HN 0.319 nan 8.230 nan 0.000 0.428 396 I N 3.504 123.832 120.570 -0.404 0.000 2.328 396 I HA 0.351 4.521 4.170 0.000 0.000 0.287 396 I C -0.273 175.623 176.117 -0.368 0.000 1.012 396 I CA -0.345 60.811 61.300 -0.240 0.000 1.195 396 I CB 0.594 38.555 38.000 -0.065 0.000 1.350 396 I HN 0.282 nan 8.210 nan 0.000 0.464 397 F N 3.543 123.507 119.950 0.024 0.000 2.450 397 F HA 0.366 4.893 4.527 0.000 0.000 0.332 397 F C 0.982 176.793 175.800 0.018 0.000 1.093 397 F CA -0.852 57.158 58.000 0.018 0.000 1.003 397 F CB 1.262 40.269 39.000 0.012 0.000 1.151 397 F HN 0.424 nan 8.300 nan 0.000 0.474 398 E N 3.596 123.924 120.200 0.214 0.000 2.259 398 E HA 0.168 4.519 4.350 0.000 0.000 0.281 398 E C -0.160 176.508 176.600 0.113 0.000 1.037 398 E CA -0.619 55.855 56.400 0.124 0.000 0.854 398 E CB 0.614 30.367 29.700 0.087 0.000 1.051 398 E HN 0.515 nan 8.360 nan 0.000 0.409 399 R N 2.715 123.264 120.500 0.081 0.000 2.585 399 R HA 0.077 4.417 4.340 0.000 0.000 0.275 399 R C 0.880 177.202 176.300 0.036 0.000 1.018 399 R CA 1.298 57.429 56.100 0.052 0.000 1.072 399 R CB 0.576 30.899 30.300 0.039 0.000 0.953 399 R HN 0.965 nan 8.270 nan 0.000 0.419 400 G N 1.028 109.841 108.800 0.020 0.000 4.686 400 G HA2 -0.404 3.557 3.960 0.000 0.000 0.235 400 G HA3 -0.404 3.557 3.960 0.000 0.000 0.235 400 G C 0.954 175.861 174.900 0.012 0.000 1.589 400 G CA 0.335 45.443 45.100 0.013 0.000 1.172 400 G HN 0.622 nan 8.290 nan 0.000 0.660 401 S N 0.766 116.482 115.700 0.025 0.000 2.423 401 S HA 0.082 4.552 4.470 0.000 0.000 0.231 401 S C 1.683 176.302 174.600 0.032 0.000 1.014 401 S CA 1.732 59.950 58.200 0.030 0.000 0.965 401 S CB -0.255 62.970 63.200 0.042 0.000 0.785 401 S HN 1.392 nan 8.310 nan 0.000 0.495 402 M N 0.570 120.195 119.600 0.041 0.000 2.333 402 M HA -0.163 4.317 4.480 0.000 0.000 0.199 402 M C 0.320 176.725 176.300 0.176 0.000 0.376 402 M CA 0.598 55.927 55.300 0.048 0.000 0.440 402 M CB -1.937 30.590 32.600 -0.122 0.000 1.506 402 M HN 0.612 nan 8.290 nan 0.000 0.889 403 R N 0.742 121.346 120.500 0.174 0.000 2.537 403 R HA 0.310 4.650 4.340 0.000 0.000 0.280 403 R C -0.038 176.411 176.300 0.248 0.000 1.058 403 R CA -0.426 55.780 56.100 0.177 0.000 1.057 403 R CB 0.571 30.929 30.300 0.097 0.000 0.973 403 R HN 0.274 nan 8.270 nan 0.000 0.438 404 L N 7.351 128.695 121.223 0.202 0.000 2.385 404 L HA 0.140 4.480 4.340 0.000 0.000 0.281 404 L C 0.710 177.552 176.870 -0.047 0.000 1.106 404 L CA 0.515 55.343 54.840 -0.020 0.000 0.856 404 L CB 0.700 42.725 42.059 -0.057 0.000 1.186 404 L HN 0.776 nan 8.230 nan 0.000 0.453 405 I N 1.582 122.107 120.570 -0.076 0.000 4.057 405 I HA 0.625 4.796 4.170 0.000 0.000 0.334 405 I C 0.685 176.773 176.117 -0.048 0.000 1.308 405 I CA 0.087 61.363 61.300 -0.039 0.000 1.125 405 I CB 0.134 38.130 38.000 -0.007 0.000 1.034 405 I HN 0.593 nan 8.210 nan 0.000 0.401 406 G N 0.869 109.618 108.800 -0.085 0.000 2.547 406 G HA2 0.744 4.704 3.960 0.000 0.000 0.291 406 G HA3 0.744 4.704 3.960 0.000 0.000 0.291 406 G C -2.045 172.818 174.900 -0.061 0.000 1.471 406 G CA -0.169 44.911 45.100 -0.032 0.000 0.798 406 G HN 0.455 nan 8.290 nan 0.000 0.504 407 A N 0.121 122.959 122.820 0.030 0.000 2.605 407 A HA 0.901 5.221 4.320 0.000 0.000 0.294 407 A C -1.587 176.124 177.584 0.212 0.000 1.062 407 A CA -0.497 51.550 52.037 0.016 0.000 0.682 407 A CB 1.290 20.255 19.000 -0.058 0.000 1.278 407 A HN 2.051 nan 8.150 nan 0.000 0.410 408 W N 0.657 121.956 121.300 -0.002 0.000 3.167 408 W HA 0.764 5.424 4.660 -0.000 0.000 0.324 408 W C -2.023 174.510 176.519 0.024 0.000 1.230 408 W CA -0.986 56.380 57.345 0.035 0.000 1.184 408 W CB 1.523 31.004 29.460 0.036 0.000 1.414 408 W HN 0.983 nan 8.180 nan 0.000 0.551 409 M N 3.906 123.688 119.600 0.303 0.000 2.284 409 M HA 0.498 4.978 4.480 0.000 0.000 0.281 409 M C -2.326 174.108 176.300 0.224 0.000 1.083 409 M CA -0.480 54.886 55.300 0.110 0.000 0.965 409 M CB 2.299 34.921 32.600 0.036 0.000 1.717 409 M HN 0.470 nan 8.290 nan 0.000 0.479 410 I N 4.337 125.033 120.570 0.210 0.000 2.354 410 I HA 0.903 5.073 4.170 0.000 0.000 0.292 410 I C 0.405 176.576 176.117 0.091 0.000 0.989 410 I CA -0.203 61.194 61.300 0.160 0.000 1.188 410 I CB 1.773 39.893 38.000 0.200 0.000 1.342 410 I HN 0.892 nan 8.210 nan 0.000 0.457 411 G N 3.965 112.800 108.800 0.059 0.000 2.341 411 G HA2 0.286 4.246 3.960 0.000 0.000 0.293 411 G HA3 0.286 4.246 3.960 0.000 0.000 0.293 411 G C -1.030 173.883 174.900 0.022 0.000 1.298 411 G CA -0.650 44.476 45.100 0.043 0.000 0.868 411 G HN 0.610 nan 8.290 nan 0.000 0.540 412 V N -2.106 117.802 119.914 -0.010 0.000 2.637 412 V HA 0.521 4.641 4.120 0.000 0.000 0.296 412 V C 1.136 177.206 176.094 -0.040 0.000 1.046 412 V CA 0.791 63.029 62.300 -0.104 0.000 1.066 412 V CB 0.504 32.193 31.823 -0.224 0.000 0.968 412 V HN 1.529 nan 8.190 nan 0.000 0.483 413 H N 1.736 120.910 119.070 0.174 0.000 3.080 413 H HA -0.197 4.360 4.556 0.000 0.000 0.254 413 H C 1.846 177.256 175.328 0.137 0.000 1.179 413 H CA 1.084 57.294 56.048 0.270 0.000 1.144 413 H CB -1.994 27.954 29.762 0.311 0.000 1.261 413 H HN 1.202 nan 8.280 nan 0.000 0.333 414 S N 0.245 116.022 115.700 0.129 0.000 2.400 414 S HA -0.281 4.189 4.470 0.000 0.000 0.232 414 S C 1.965 176.530 174.600 -0.058 0.000 1.025 414 S CA 1.606 59.826 58.200 0.033 0.000 0.993 414 S CB -0.206 62.991 63.200 -0.006 0.000 0.808 414 S HN 0.813 nan 8.310 nan 0.000 0.478 415 Q N -0.344 119.359 119.800 -0.162 0.000 2.291 415 Q HA -0.127 4.214 4.340 0.000 0.000 0.205 415 Q C 1.520 177.276 176.000 -0.406 0.000 0.970 415 Q CA 1.312 56.910 55.803 -0.341 0.000 0.876 415 Q CB -0.573 27.931 28.738 -0.391 0.000 0.935 415 Q HN 0.728 nan 8.270 nan 0.000 0.455 416 Y N 0.217 120.526 120.300 0.014 0.000 2.301 416 Y HA 0.032 4.582 4.550 0.000 0.000 0.295 416 Y C 1.966 177.864 175.900 -0.003 0.000 1.126 416 Y CA 0.108 58.204 58.100 -0.007 0.000 1.154 416 Y CB -0.259 38.181 38.460 -0.032 0.000 1.075 416 Y HN -0.014 nan 8.280 nan 0.000 0.534 417 L N -0.114 121.205 121.223 0.160 0.000 2.043 417 L HA -0.238 4.102 4.340 0.000 0.000 0.212 417 L C 2.267 179.155 176.870 0.031 0.000 1.075 417 L CA 1.430 56.323 54.840 0.089 0.000 0.752 417 L CB -1.012 41.092 42.059 0.074 0.000 0.891 417 L HN 0.217 nan 8.230 nan 0.000 0.432 418 I N -0.272 120.291 120.570 -0.011 0.000 2.530 418 I HA -0.278 3.892 4.170 0.000 0.000 0.257 418 I C 2.096 178.184 176.117 -0.049 0.000 1.179 418 I CA 1.176 62.448 61.300 -0.045 0.000 1.440 418 I CB -0.429 37.512 38.000 -0.098 0.000 1.087 418 I HN 0.373 nan 8.210 nan 0.000 0.440 419 N N 0.013 118.691 118.700 -0.036 0.000 2.207 419 N HA -0.180 4.561 4.740 0.000 0.000 0.182 419 N C 1.827 177.337 175.510 -0.000 0.000 1.020 419 N CA 1.071 54.105 53.050 -0.027 0.000 0.858 419 N CB -0.330 38.148 38.487 -0.014 0.000 0.991 419 N HN 0.500 nan 8.380 nan 0.000 0.427 420 E N 1.249 121.462 120.200 0.022 0.000 2.038 420 E HA -0.132 4.218 4.350 0.000 0.000 0.195 420 E C 2.007 178.613 176.600 0.009 0.000 1.000 420 E CA 0.840 57.255 56.400 0.026 0.000 0.803 420 E CB -0.022 29.714 29.700 0.061 0.000 0.750 420 E HN 0.251 nan 8.360 nan 0.000 0.448 421 L N -0.173 121.052 121.223 0.004 0.000 2.093 421 L HA -0.092 4.248 4.340 0.000 0.000 0.208 421 L C 2.593 179.445 176.870 -0.029 0.000 1.085 421 L CA 1.039 55.871 54.840 -0.013 0.000 0.755 421 L CB -0.526 41.520 42.059 -0.022 0.000 0.904 421 L HN 0.280 nan 8.230 nan 0.000 0.435 422 G N -0.136 108.643 108.800 -0.036 0.000 2.422 422 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 422 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 422 G C 1.550 176.414 174.900 -0.059 0.000 1.140 422 G CA 0.322 45.390 45.100 -0.054 0.000 0.775 422 G HN 0.164 nan 8.290 nan 0.000 0.545 423 L N 1.124 122.335 121.223 -0.020 0.000 2.093 423 L HA 0.230 4.571 4.340 0.000 0.000 0.208 423 L C 3.057 179.944 176.870 0.029 0.000 1.085 423 L CA 1.795 56.651 54.840 0.028 0.000 0.755 423 L CB -0.582 41.514 42.059 0.063 0.000 0.904 423 L HN 0.234 nan 8.230 nan 0.000 0.435 424 A N -1.541 121.282 122.820 0.006 0.000 1.898 424 A HA -0.101 4.219 4.320 0.000 0.000 0.216 424 A C 2.261 179.839 177.584 -0.009 0.000 1.181 424 A CA 1.671 53.718 52.037 0.017 0.000 0.620 424 A CB -0.892 18.120 19.000 0.020 0.000 0.819 424 A HN 0.235 nan 8.150 nan 0.000 0.442 425 V N 0.045 119.930 119.914 -0.048 0.000 2.261 425 V HA -0.277 3.843 4.120 0.000 0.000 0.246 425 V C 3.095 179.113 176.094 -0.127 0.000 1.047 425 V CA 2.038 64.296 62.300 -0.071 0.000 1.015 425 V CB -1.338 30.440 31.823 -0.074 0.000 0.642 425 V HN 0.608 nan 8.190 nan 0.000 0.446 426 A N -1.123 121.556 122.820 -0.235 0.000 1.948 426 A HA -0.240 4.080 4.320 0.000 0.000 0.220 426 A C 1.789 178.960 177.584 -0.687 0.000 1.177 426 A CA 2.283 54.008 52.037 -0.519 0.000 0.636 426 A CB -0.606 17.926 19.000 -0.780 0.000 0.815 426 A HN 0.682 nan 8.150 nan 0.000 0.449 427 Y N -1.484 118.816 120.300 0.000 0.000 2.660 427 Y HA 0.437 4.987 4.550 0.000 0.000 0.254 427 Y C 1.464 177.367 175.900 0.005 0.000 1.176 427 Y CA -0.460 57.641 58.100 0.002 0.000 1.195 427 Y CB -0.059 38.397 38.460 -0.006 0.000 1.190 427 Y HN 0.427 nan 8.280 nan 0.000 0.535 428 G N 1.014 109.853 108.800 0.065 0.000 2.182 428 G HA2 -0.268 3.692 3.960 0.000 0.000 0.248 428 G HA3 -0.268 3.692 3.960 0.000 0.000 0.248 428 G C -0.040 174.904 174.900 0.073 0.000 1.042 428 G CA -0.110 45.026 45.100 0.060 0.000 0.775 428 G HN 0.286 nan 8.290 nan 0.000 0.501 429 L N 0.237 121.506 121.223 0.076 0.000 2.461 429 L HA 0.345 4.686 4.340 0.000 0.000 0.272 429 L C 0.925 177.861 176.870 0.111 0.000 1.197 429 L CA -0.343 54.545 54.840 0.079 0.000 0.836 429 L CB 0.296 42.394 42.059 0.066 0.000 1.105 429 L HN 0.547 nan 8.230 nan 0.000 0.477 430 N N 1.128 119.892 118.700 0.106 0.000 2.518 430 N HA 0.415 5.155 4.740 0.000 0.000 0.284 430 N C 0.491 176.077 175.510 0.128 0.000 1.230 430 N CA -0.263 52.865 53.050 0.129 0.000 0.941 430 N CB 0.983 39.507 38.487 0.062 0.000 1.219 430 N HN 0.556 nan 8.380 nan 0.000 0.560 431 A N -0.354 122.481 122.820 0.026 0.000 1.948 431 A HA -0.193 4.127 4.320 0.000 0.000 0.220 431 A C 2.279 179.819 177.584 -0.073 0.000 1.177 431 A CA 2.943 54.875 52.037 -0.174 0.000 0.636 431 A CB -1.656 16.926 19.000 -0.696 0.000 0.815 431 A HN 0.903 nan 8.150 nan 0.000 0.449 432 K N -0.615 119.752 120.400 -0.054 0.000 2.001 432 K HA -0.179 4.141 4.320 0.000 0.000 0.208 432 K C 2.022 178.636 176.600 0.024 0.000 1.048 432 K CA 1.789 58.062 56.287 -0.023 0.000 0.932 432 K CB -0.975 31.513 32.500 -0.021 0.000 0.715 432 K HN 0.752 nan 8.250 nan 0.000 0.437 433 Q N -0.131 119.695 119.800 0.042 0.000 2.152 433 Q HA -0.047 4.293 4.340 0.000 0.000 0.206 433 Q C 2.309 178.374 176.000 0.108 0.000 0.985 433 Q CA 1.648 57.491 55.803 0.066 0.000 0.863 433 Q CB -0.325 28.446 28.738 0.054 0.000 0.904 433 Q HN 0.543 nan 8.270 nan 0.000 0.422 434 L N -0.384 120.911 121.223 0.121 0.000 2.095 434 L HA -0.071 4.269 4.340 0.000 0.000 0.204 434 L C 2.513 179.480 176.870 0.160 0.000 1.080 434 L CA 0.664 55.604 54.840 0.167 0.000 0.759 434 L CB -0.619 41.553 42.059 0.187 0.000 0.914 434 L HN 0.203 nan 8.230 nan 0.000 0.439 435 A N -0.161 122.716 122.820 0.095 0.000 1.908 435 A HA -0.210 4.110 4.320 0.000 0.000 0.218 435 A C 2.422 180.044 177.584 0.063 0.000 1.181 435 A CA 2.274 54.342 52.037 0.052 0.000 0.627 435 A CB -0.592 18.406 19.000 -0.003 0.000 0.818 435 A HN 0.406 nan 8.150 nan 0.000 0.445 436 S N -1.570 114.180 115.700 0.084 0.000 2.489 436 S HA 0.121 4.591 4.470 0.000 0.000 0.228 436 S C 0.368 175.053 174.600 0.142 0.000 0.995 436 S CA -0.079 58.172 58.200 0.086 0.000 0.934 436 S CB -0.282 62.966 63.200 0.079 0.000 0.771 436 S HN 0.492 nan 8.310 nan 0.000 0.522 437 F N 2.696 122.659 119.950 0.021 0.000 2.412 437 F HA 0.540 5.067 4.527 0.000 0.000 0.348 437 F C 0.142 175.959 175.800 0.027 0.000 1.102 437 F CA -1.720 56.294 58.000 0.024 0.000 1.196 437 F CB 0.466 39.484 39.000 0.030 0.000 1.144 437 F HN -0.044 nan 8.300 nan 0.000 0.541 438 A N 5.454 127.763 122.820 -0.852 0.000 2.540 438 A HA 0.458 4.779 4.320 0.000 0.000 0.340 438 A C -0.339 176.767 177.584 -0.796 0.000 1.424 438 A CA -0.651 51.029 52.037 -0.595 0.000 0.940 438 A CB -0.467 18.342 19.000 -0.318 0.000 1.149 438 A HN 0.772 nan 8.150 nan 0.000 0.505 439 E N 1.023 120.894 120.200 -0.547 0.000 2.413 439 E HA 0.168 4.518 4.350 0.000 0.000 0.263 439 E C 0.368 176.882 176.600 -0.144 0.000 1.015 439 E CA 0.098 56.324 56.400 -0.291 0.000 0.916 439 E CB 0.395 30.060 29.700 -0.058 0.000 0.947 439 E HN 0.651 nan 8.360 nan 0.000 0.440 440 Q N 2.419 122.171 119.800 -0.080 0.000 2.339 440 Q HA -0.102 4.238 4.340 0.000 0.000 0.308 440 Q C -1.229 174.780 176.000 0.014 0.000 1.097 440 Q CA 0.687 56.476 55.803 -0.024 0.000 1.007 440 Q CB 0.001 28.731 28.738 -0.014 0.000 1.051 440 Q HN 0.520 nan 8.270 nan 0.000 0.381 441 H N 5.444 124.478 119.070 -0.060 0.000 2.548 441 H HA 0.347 4.904 4.556 0.000 0.000 0.331 441 H C -1.860 173.444 175.328 -0.040 0.000 1.093 441 H CA -1.984 54.035 56.048 -0.048 0.000 1.367 441 H CB 1.194 30.929 29.762 -0.045 0.000 1.455 441 H HN 0.598 nan 8.280 nan 0.000 0.519 442 P HA 0.107 nan 4.420 nan 0.000 0.250 442 P C -0.705 176.430 177.300 -0.275 0.000 1.808 442 P CA -0.417 62.261 63.100 -0.703 0.000 1.117 442 P CB -0.143 31.127 31.700 -0.715 0.000 1.602 443 S N -0.848 114.765 115.700 -0.145 0.000 2.576 443 S HA 0.041 4.511 4.470 0.000 0.000 0.272 443 S C 1.265 175.843 174.600 -0.036 0.000 1.352 443 S CA 0.269 58.424 58.200 -0.074 0.000 1.021 443 S CB 0.041 63.207 63.200 -0.056 0.000 0.887 443 S HN 0.085 nan 8.310 nan 0.000 0.542 444 T N 2.361 116.935 114.554 0.034 0.000 2.929 444 T HA -0.082 4.268 4.350 0.000 0.000 0.271 444 T C 1.418 176.122 174.700 0.006 0.000 1.085 444 T CA 1.676 63.807 62.100 0.052 0.000 1.125 444 T CB -0.755 68.222 68.868 0.182 0.000 0.874 444 T HN 0.741 nan 8.240 nan 0.000 0.494 445 N N 1.724 120.436 118.700 0.021 0.000 2.272 445 N HA -0.132 4.608 4.740 0.000 0.000 0.185 445 N C 1.756 177.267 175.510 0.003 0.000 1.014 445 N CA 1.185 54.252 53.050 0.027 0.000 0.870 445 N CB -0.266 38.258 38.487 0.061 0.000 0.975 445 N HN 0.703 nan 8.380 nan 0.000 0.433 446 E N 0.932 121.121 120.200 -0.017 0.000 2.267 446 E HA -0.193 4.157 4.350 0.000 0.000 0.197 446 E C 1.814 178.389 176.600 -0.043 0.000 0.998 446 E CA 0.989 57.385 56.400 -0.008 0.000 0.830 446 E CB -0.606 29.117 29.700 0.039 0.000 0.751 446 E HN 0.678 nan 8.360 nan 0.000 0.491 447 I N -0.917 119.541 120.570 -0.186 0.000 2.614 447 I HA -0.163 4.007 4.170 0.000 0.000 0.258 447 I C 2.086 178.088 176.117 -0.190 0.000 1.189 447 I CA 0.919 61.953 61.300 -0.443 0.000 1.462 447 I CB -0.276 37.127 38.000 -0.995 0.000 1.092 447 I HN 0.003 nan 8.210 nan 0.000 0.442 448 I N 2.206 122.737 120.570 -0.065 0.000 2.133 448 I HA -0.264 3.907 4.170 0.000 0.000 0.238 448 I C 2.970 179.138 176.117 0.086 0.000 1.074 448 I CA 1.980 63.292 61.300 0.020 0.000 1.342 448 I CB -0.428 37.608 38.000 0.059 0.000 1.053 448 I HN 0.439 nan 8.210 nan 0.000 0.404 449 S N -0.136 115.627 115.700 0.104 0.000 2.406 449 S HA -0.224 4.246 4.470 0.000 0.000 0.228 449 S C 2.131 176.787 174.600 0.094 0.000 1.020 449 S CA 0.572 58.836 58.200 0.108 0.000 0.965 449 S CB -0.943 62.312 63.200 0.093 0.000 0.798 449 S HN 0.506 nan 8.310 nan 0.000 0.488 450 Y N 3.027 123.324 120.300 -0.005 0.000 2.114 450 Y HA -0.198 4.353 4.550 0.001 0.000 0.282 450 Y C 2.516 178.450 175.900 0.056 0.000 1.165 450 Y CA 2.331 60.443 58.100 0.020 0.000 1.148 450 Y CB -0.964 37.506 38.460 0.017 0.000 0.972 450 Y HN 0.312 nan 8.280 nan 0.000 0.504 451 T N 0.462 115.116 114.554 0.167 0.000 2.821 451 T HA -0.114 4.236 4.350 0.000 0.000 0.267 451 T C 2.081 176.829 174.700 0.080 0.000 1.046 451 T CA 1.156 63.338 62.100 0.137 0.000 1.139 451 T CB -0.694 68.272 68.868 0.162 0.000 0.871 451 T HN 0.494 nan 8.240 nan 0.000 0.454 452 A N 1.801 124.682 122.820 0.102 0.000 1.972 452 A HA -0.102 4.218 4.320 0.000 0.000 0.219 452 A C 2.359 179.919 177.584 -0.040 0.000 1.169 452 A CA 1.302 53.391 52.037 0.086 0.000 0.635 452 A CB -0.460 18.625 19.000 0.142 0.000 0.810 452 A HN 0.395 nan 8.150 nan 0.000 0.446 453 R N -0.365 120.091 120.500 -0.073 0.000 2.115 453 R HA -0.058 4.282 4.340 0.000 0.000 0.230 453 R C 2.005 178.213 176.300 -0.152 0.000 1.111 453 R CA 1.498 57.525 56.100 -0.122 0.000 0.976 453 R CB -0.174 30.035 30.300 -0.152 0.000 0.870 453 R HN 0.493 nan 8.270 nan 0.000 0.445 454 K N -0.064 120.231 120.400 -0.175 0.000 2.217 454 K HA -0.044 4.276 4.320 0.000 0.000 0.202 454 K C 1.952 178.503 176.600 -0.081 0.000 1.051 454 K CA 0.683 56.886 56.287 -0.140 0.000 0.952 454 K CB 0.004 32.432 32.500 -0.121 0.000 0.736 454 K HN -0.007 nan 8.250 nan 0.000 0.453 455 V N 1.669 121.539 119.914 -0.073 0.000 2.358 455 V HA -0.203 3.917 4.120 0.000 0.000 0.246 455 V C 1.916 177.943 176.094 -0.111 0.000 1.047 455 V CA 1.521 63.770 62.300 -0.085 0.000 1.035 455 V CB -0.155 31.579 31.823 -0.148 0.000 0.658 455 V HN 0.262 nan 8.190 nan 0.000 0.452 456 I N -0.563 119.929 120.570 -0.130 0.000 2.454 456 I HA -0.148 4.022 4.170 0.000 0.000 0.254 456 I C 1.267 177.335 176.117 -0.081 0.000 1.156 456 I CA 0.877 62.110 61.300 -0.112 0.000 1.433 456 I CB -0.171 37.764 38.000 -0.108 0.000 1.082 456 I HN 0.450 nan 8.210 nan 0.000 0.432 457 E N 0.000 120.153 120.200 -0.078 0.000 2.725 457 E HA 0.000 4.350 4.350 0.000 0.000 0.291 457 E CA 0.000 56.363 56.400 -0.061 0.000 0.976 457 E CB 0.000 29.659 29.700 -0.068 0.000 0.812 457 E HN 0.000 nan 8.360 nan 0.000 0.440