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 2wbg_1_D DATA FIRST_RESID 3 DATA SEQUENCE VKKFPEGFLW GVATASYQIE GSPLADGAGM SIWHTFSHTP GNVKNGDTGD DATA SEQUENCE VACDHYNRWK EDIEIIEKLG VKAYRFSISW PRILPEGTGR VNQKGLDFYN DATA SEQUENCE RIIDTLLEKG ITPFVTIYHW DLPFALQLKG GWANREIADW FAEYSRVLFE DATA SEQUENCE NFGDRVKNWI TLNEPWVVAI VGHLYGVHAP GMRDIYVAFR AVHNLLRAHA DATA SEQUENCE RAVKVFRETV KDGKIGIVFN NGYFEPASEK EEDIRAVRFM HQFNNYPLFL DATA SEQUENCE NPIYRGDYPE LVLEFAREYL PENYKDDMSE IQEKIDFVGL NYYSGHLVKF DATA SEQUENCE DPDAPAKVSF VERDLPKTAM GWEIVPEGIY WILKKVKEEY NPPEVYITEN DATA SEQUENCE GAAFDDVVSE DGRVHDQNRI DYLKAHIGQA WKAIQEGVPL KGYFVWSLLD DATA SEQUENCE NFEWAEGYSK RFGIVYVDYS TQKRIVKDSG YWYSNVVKNN GLE 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 175.895 176.094 -0.331 0.000 1.182 3 V CA 0.000 62.193 62.300 -0.179 0.000 1.235 3 V CB 0.000 31.756 31.823 -0.111 0.000 1.184 4 K N 2.217 122.337 120.400 -0.467 0.000 2.530 4 K HA 0.511 4.829 4.320 -0.002 0.000 0.230 4 K C -0.752 175.602 176.600 -0.410 0.000 1.002 4 K CA -0.574 55.125 56.287 -0.980 0.000 1.014 4 K CB 1.760 33.290 32.500 -1.617 0.000 1.286 4 K HN 0.762 nan 8.250 nan 0.000 0.480 5 K N 2.761 123.147 120.400 -0.023 0.000 2.201 5 K HA 0.275 4.594 4.320 -0.002 0.000 0.278 5 K C -0.788 176.016 176.600 0.340 0.000 1.027 5 K CA -0.378 56.034 56.287 0.208 0.000 0.909 5 K CB 0.483 33.072 32.500 0.149 0.000 1.062 5 K HN 0.096 nan 8.250 nan 0.000 0.465 6 F N 4.156 124.206 119.950 0.167 0.000 2.368 6 F HA 0.348 4.874 4.527 -0.002 0.000 0.315 6 F C -1.580 174.238 175.800 0.030 0.000 1.145 6 F CA -2.084 55.923 58.000 0.012 0.000 1.095 6 F CB 0.208 38.983 39.000 -0.375 0.000 1.286 6 F HN 0.539 nan 8.300 nan 0.000 0.530 7 P HA 0.031 nan 4.420 nan 0.000 0.269 7 P C -0.970 176.455 177.300 0.208 0.000 1.215 7 P CA -0.174 63.010 63.100 0.141 0.000 0.780 7 P CB 0.340 32.116 31.700 0.127 0.000 0.898 8 E N 0.853 121.142 120.200 0.149 0.000 2.465 8 E HA 0.182 4.531 4.350 -0.002 0.000 0.260 8 E C 1.183 177.874 176.600 0.152 0.000 0.980 8 E CA 1.140 57.626 56.400 0.143 0.000 0.927 8 E CB -0.287 29.472 29.700 0.098 0.000 0.934 8 E HN 0.779 nan 8.360 nan 0.000 0.459 9 G N 3.451 112.346 108.800 0.158 0.000 2.176 9 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.253 9 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.253 9 G C 0.088 175.061 174.900 0.122 0.000 0.979 9 G CA -0.103 45.072 45.100 0.126 0.000 0.641 9 G HN 0.557 nan 8.290 nan 0.000 0.530 10 F N 0.812 120.761 119.950 -0.001 0.000 2.607 10 F HA 0.464 4.989 4.527 -0.002 0.000 0.374 10 F C 0.619 176.263 175.800 -0.260 0.000 1.104 10 F CA -0.288 57.628 58.000 -0.140 0.000 1.296 10 F CB 0.511 39.419 39.000 -0.154 0.000 1.085 10 F HN 0.120 nan 8.300 nan 0.000 0.584 11 L N 7.855 128.557 121.223 -0.867 0.000 2.262 11 L HA 0.325 4.664 4.340 -0.002 0.000 0.288 11 L C -1.584 174.834 176.870 -0.753 0.000 1.035 11 L CA -0.249 54.260 54.840 -0.553 0.000 0.820 11 L CB 0.178 42.037 42.059 -0.333 0.000 1.204 11 L HN 0.557 nan 8.230 nan 0.000 0.424 12 W N 4.528 125.670 121.300 -0.263 0.000 2.390 12 W HA 0.703 5.362 4.660 -0.002 0.000 0.312 12 W C 0.623 176.963 176.519 -0.299 0.000 1.123 12 W CA -0.305 56.923 57.345 -0.195 0.000 1.202 12 W CB 1.781 31.144 29.460 -0.161 0.000 1.251 12 W HN 0.701 nan 8.180 nan 0.000 0.511 13 G N 0.825 109.518 108.800 -0.177 0.000 2.798 13 G HA2 0.754 4.713 3.960 -0.002 0.000 0.286 13 G HA3 0.754 4.713 3.960 -0.002 0.000 0.286 13 G C -1.384 173.632 174.900 0.194 0.000 1.389 13 G CA -0.905 44.001 45.100 -0.324 0.000 0.894 13 G HN 0.714 nan 8.290 nan 0.000 0.488 14 V N -3.490 116.651 119.914 0.378 0.000 3.007 14 V HA 0.973 5.092 4.120 -0.002 0.000 0.311 14 V C -0.261 176.106 176.094 0.455 0.000 1.120 14 V CA -0.779 61.736 62.300 0.359 0.000 0.980 14 V CB 1.338 33.310 31.823 0.249 0.000 1.033 14 V HN 1.871 nan 8.190 nan 0.000 0.429 15 A N 2.112 125.063 122.820 0.219 0.000 2.414 15 A HA 1.032 5.351 4.320 -0.002 0.000 0.306 15 A C -0.093 177.326 177.584 -0.276 0.000 1.054 15 A CA 0.001 52.094 52.037 0.093 0.000 0.724 15 A CB 1.927 21.071 19.000 0.240 0.000 1.267 15 A HN 1.943 nan 8.150 nan 0.000 0.418 16 T N -1.696 112.731 114.554 -0.212 0.000 2.716 16 T HA 0.920 5.269 4.350 -0.002 0.000 0.286 16 T C -0.321 174.339 174.700 -0.068 0.000 1.052 16 T CA -0.205 61.666 62.100 -0.382 0.000 1.024 16 T CB 1.571 70.334 68.868 -0.174 0.000 1.349 16 T HN 2.191 nan 8.240 nan 0.000 0.525 17 A N 0.285 123.065 122.820 -0.067 0.000 2.539 17 A HA 0.725 5.044 4.320 -0.002 0.000 0.296 17 A C 1.106 178.677 177.584 -0.021 0.000 1.073 17 A CA -0.139 51.788 52.037 -0.183 0.000 0.700 17 A CB 1.311 19.856 19.000 -0.760 0.000 1.296 17 A HN 1.339 nan 8.150 nan 0.000 0.405 18 S N 0.667 116.437 115.700 0.116 0.000 2.351 18 S HA -0.260 4.209 4.470 -0.002 0.000 0.220 18 S C 1.686 176.406 174.600 0.199 0.000 1.035 18 S CA 2.093 60.454 58.200 0.269 0.000 1.031 18 S CB -0.849 62.597 63.200 0.411 0.000 0.928 18 S HN 0.970 nan 8.310 nan 0.000 0.433 19 Y N 2.584 122.935 120.300 0.084 0.000 2.352 19 Y HA -0.006 4.542 4.550 -0.002 0.000 0.292 19 Y C 2.564 178.361 175.900 -0.171 0.000 1.136 19 Y CA 1.403 59.510 58.100 0.012 0.000 1.227 19 Y CB -0.425 38.103 38.460 0.113 0.000 0.991 19 Y HN 0.366 nan 8.280 nan 0.000 0.545 20 Q N -0.505 119.150 119.800 -0.241 0.000 2.245 20 Q HA -0.029 4.310 4.340 -0.002 0.000 0.201 20 Q C 1.927 177.841 176.000 -0.142 0.000 0.955 20 Q CA 1.700 57.317 55.803 -0.310 0.000 0.870 20 Q CB 0.099 28.628 28.738 -0.349 0.000 0.945 20 Q HN 0.754 nan 8.270 nan 0.000 0.461 21 I N -4.177 116.339 120.570 -0.090 0.000 4.312 21 I HA 0.164 4.333 4.170 -0.002 0.000 0.324 21 I C 1.477 177.640 176.117 0.076 0.000 1.298 21 I CA 0.060 61.354 61.300 -0.009 0.000 1.231 21 I CB 0.226 38.175 38.000 -0.084 0.000 1.152 21 I HN -0.111 nan 8.210 nan 0.000 0.421 22 E N 2.439 122.685 120.200 0.078 0.000 2.046 22 E HA 0.169 4.518 4.350 -0.002 0.000 0.190 22 E C 1.389 178.038 176.600 0.081 0.000 0.982 22 E CA 0.952 57.467 56.400 0.192 0.000 0.800 22 E CB -0.228 29.599 29.700 0.211 0.000 0.756 22 E HN 0.640 nan 8.360 nan 0.000 0.449 23 G N 0.505 109.258 108.800 -0.079 0.000 2.752 23 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.234 23 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.234 23 G C 0.088 174.891 174.900 -0.162 0.000 1.367 23 G CA -0.196 44.833 45.100 -0.119 0.000 0.879 23 G HN 0.281 nan 8.290 nan 0.000 0.563 24 S N -0.477 115.122 115.700 -0.168 0.000 3.628 24 S HA -0.153 4.316 4.470 -0.002 0.000 0.373 24 S C -0.493 173.884 174.600 -0.371 0.000 0.968 24 S CA 1.294 59.313 58.200 -0.302 0.000 1.215 24 S CB -0.645 62.254 63.200 -0.502 0.000 0.912 24 S HN 0.977 nan 8.310 nan 0.000 0.495 25 P HA 0.032 nan 4.420 nan 0.000 0.226 25 P C 0.774 177.956 177.300 -0.198 0.000 1.153 25 P CA 0.786 63.812 63.100 -0.123 0.000 0.777 25 P CB 0.080 31.809 31.700 0.048 0.000 0.794 26 L N -1.614 119.468 121.223 -0.234 0.000 2.959 26 L HA 0.362 4.701 4.340 -0.002 0.000 0.259 26 L C 0.907 177.667 176.870 -0.183 0.000 1.185 26 L CA -0.606 54.109 54.840 -0.209 0.000 0.998 26 L CB 0.083 42.011 42.059 -0.218 0.000 1.337 26 L HN -0.189 nan 8.230 nan 0.000 0.555 27 A N -0.044 122.613 122.820 -0.271 0.000 2.462 27 A HA 0.200 4.519 4.320 -0.002 0.000 0.243 27 A C 0.438 177.946 177.584 -0.127 0.000 1.076 27 A CA 0.034 51.930 52.037 -0.236 0.000 0.773 27 A CB 0.040 18.761 19.000 -0.464 0.000 1.010 27 A HN 0.491 nan 8.150 nan 0.000 0.493 28 D N 0.734 121.119 120.400 -0.024 0.000 2.746 28 D HA -0.177 4.462 4.640 -0.002 0.000 0.236 28 D C 0.976 177.296 176.300 0.035 0.000 1.129 28 D CA 2.341 56.366 54.000 0.042 0.000 0.691 28 D CB -1.463 39.413 40.800 0.126 0.000 1.077 28 D HN 1.965 nan 8.370 nan 0.000 0.432 29 G N -1.362 107.441 108.800 0.006 0.000 2.162 29 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.260 29 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.260 29 G C 0.563 175.470 174.900 0.012 0.000 0.976 29 G CA 0.746 45.853 45.100 0.012 0.000 0.655 29 G HN 1.274 nan 8.290 nan 0.000 0.533 30 A N 0.110 122.926 122.820 -0.008 0.000 2.483 30 A HA 0.643 4.962 4.320 -0.002 0.000 0.238 30 A C 1.205 178.774 177.584 -0.025 0.000 1.070 30 A CA 1.007 53.045 52.037 0.001 0.000 0.770 30 A CB 0.410 19.394 19.000 -0.027 0.000 1.008 30 A HN 1.783 nan 8.150 nan 0.000 0.497 31 G N 0.887 109.687 108.800 -0.001 0.000 2.476 31 G HA2 0.493 4.452 3.960 -0.002 0.000 0.286 31 G HA3 0.493 4.452 3.960 -0.002 0.000 0.286 31 G C 0.183 175.062 174.900 -0.034 0.000 1.177 31 G CA -0.879 44.208 45.100 -0.021 0.000 0.870 31 G HN 0.752 nan 8.290 nan 0.000 0.528 32 M N 1.205 120.773 119.600 -0.053 0.000 2.249 32 M HA 0.141 4.620 4.480 -0.002 0.000 0.340 32 M C 1.016 177.361 176.300 0.075 0.000 1.166 32 M CA 0.114 55.379 55.300 -0.059 0.000 1.115 32 M CB 0.797 33.332 32.600 -0.108 0.000 1.606 32 M HN 0.640 nan 8.290 nan 0.000 0.448 33 S N 2.678 118.456 115.700 0.130 0.000 2.722 33 S HA 0.445 4.913 4.470 -0.002 0.000 0.292 33 S C 0.931 175.663 174.600 0.219 0.000 1.135 33 S CA -1.003 57.308 58.200 0.185 0.000 1.003 33 S CB 0.793 64.124 63.200 0.219 0.000 1.067 33 S HN 0.781 nan 8.310 nan 0.000 0.546 34 I N -2.912 117.790 120.570 0.220 0.000 2.614 34 I HA 0.077 4.246 4.170 -0.002 0.000 0.258 34 I C 1.539 177.655 176.117 -0.002 0.000 1.189 34 I CA 0.758 62.155 61.300 0.161 0.000 1.462 34 I CB -0.366 37.679 38.000 0.076 0.000 1.092 34 I HN 0.625 nan 8.210 nan 0.000 0.442 35 W N 0.916 122.204 121.300 -0.020 0.000 2.518 35 W HA -0.034 4.625 4.660 -0.002 0.000 0.273 35 W C 2.655 179.099 176.519 -0.125 0.000 1.247 35 W CA 1.342 58.578 57.345 -0.181 0.000 1.288 35 W CB -0.304 28.768 29.460 -0.646 0.000 1.107 35 W HN 0.272 nan 8.180 nan 0.000 0.586 36 H N -0.035 119.082 119.070 0.078 0.000 2.293 36 H HA -0.185 4.370 4.556 -0.002 0.000 0.300 36 H C 2.403 177.858 175.328 0.212 0.000 1.082 36 H CA 3.030 59.233 56.048 0.258 0.000 1.308 36 H CB -0.369 29.496 29.762 0.171 0.000 1.375 36 H HN -0.004 nan 8.280 nan 0.000 0.495 37 T N -2.210 112.363 114.554 0.032 0.000 2.857 37 T HA -0.175 4.174 4.350 -0.002 0.000 0.266 37 T C 2.013 176.708 174.700 -0.009 0.000 1.048 37 T CA 1.137 63.172 62.100 -0.109 0.000 1.139 37 T CB -0.835 67.847 68.868 -0.311 0.000 0.874 37 T HN 0.318 nan 8.240 nan 0.000 0.455 38 F N 3.228 123.093 119.950 -0.142 0.000 2.113 38 F HA -0.040 4.486 4.527 -0.002 0.000 0.297 38 F C 2.705 178.452 175.800 -0.089 0.000 1.103 38 F CA 1.669 59.548 58.000 -0.203 0.000 1.248 38 F CB -0.485 38.204 39.000 -0.518 0.000 0.999 38 F HN 0.321 nan 8.300 nan 0.000 0.475 39 S N -1.441 114.326 115.700 0.111 0.000 2.428 39 S HA -0.185 4.284 4.470 -0.002 0.000 0.230 39 S C 1.741 176.251 174.600 -0.150 0.000 1.014 39 S CA 1.076 59.338 58.200 0.103 0.000 0.957 39 S CB -0.979 62.463 63.200 0.402 0.000 0.784 39 S HN 0.544 nan 8.310 nan 0.000 0.499 40 H N 1.307 120.294 119.070 -0.138 0.000 2.543 40 H HA 0.226 4.780 4.556 -0.002 0.000 0.269 40 H C -0.203 175.031 175.328 -0.155 0.000 1.005 40 H CA 0.536 56.479 56.048 -0.175 0.000 1.146 40 H CB -0.036 29.547 29.762 -0.297 0.000 1.353 40 H HN 0.381 nan 8.280 nan 0.000 0.595 41 T N 3.423 117.906 114.554 -0.118 0.000 2.744 41 T HA 0.213 4.562 4.350 -0.002 0.000 0.291 41 T C -2.301 172.300 174.700 -0.164 0.000 0.957 41 T CA -1.411 60.602 62.100 -0.145 0.000 1.002 41 T CB 1.747 70.488 68.868 -0.211 0.000 0.919 41 T HN 0.073 nan 8.240 nan 0.000 0.468 42 P HA 0.263 nan 4.420 nan 0.000 0.266 42 P C 1.081 178.318 177.300 -0.106 0.000 1.195 42 P CA 0.748 63.796 63.100 -0.086 0.000 0.768 42 P CB 0.405 32.075 31.700 -0.051 0.000 0.838 43 G N 2.721 111.466 108.800 -0.091 0.000 2.213 43 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.236 43 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.236 43 G C 1.154 175.988 174.900 -0.110 0.000 0.991 43 G CA 0.002 45.055 45.100 -0.078 0.000 0.629 43 G HN 0.480 nan 8.290 nan 0.000 0.517 44 N N -0.249 118.317 118.700 -0.222 0.000 2.395 44 N HA 0.229 4.968 4.740 -0.002 0.000 0.175 44 N C 0.526 175.981 175.510 -0.092 0.000 1.029 44 N CA 1.318 54.158 53.050 -0.350 0.000 0.897 44 N CB 0.491 38.312 38.487 -1.110 0.000 0.991 44 N HN 0.432 nan 8.380 nan 0.000 0.441 45 V N 0.913 120.819 119.914 -0.014 0.000 2.709 45 V HA 0.202 4.320 4.120 -0.002 0.000 0.308 45 V C 0.145 176.279 176.094 0.066 0.000 1.062 45 V CA -1.354 61.019 62.300 0.122 0.000 0.901 45 V CB 2.654 34.627 31.823 0.251 0.000 1.003 45 V HN -0.045 nan 8.190 nan 0.000 0.425 46 K N 3.797 124.231 120.400 0.056 0.000 2.550 46 K HA -0.032 4.287 4.320 -0.002 0.000 0.280 46 K C 0.870 177.490 176.600 0.034 0.000 0.987 46 K CA 0.773 57.078 56.287 0.031 0.000 1.048 46 K CB 0.008 32.516 32.500 0.014 0.000 0.879 46 K HN 0.795 nan 8.250 nan 0.000 0.491 47 N N 2.328 121.046 118.700 0.030 0.000 2.778 47 N HA -0.210 4.529 4.740 -0.002 0.000 0.249 47 N C 0.507 176.040 175.510 0.039 0.000 1.069 47 N CA 1.350 54.422 53.050 0.036 0.000 0.831 47 N CB -1.609 36.906 38.487 0.047 0.000 1.142 47 N HN 1.006 nan 8.380 nan 0.000 0.573 48 G N -0.199 108.620 108.800 0.032 0.000 2.179 48 G HA2 -0.314 3.644 3.960 -0.002 0.000 0.257 48 G HA3 -0.314 3.644 3.960 -0.002 0.000 0.257 48 G C -0.286 174.640 174.900 0.043 0.000 1.010 48 G CA 0.566 45.676 45.100 0.017 0.000 0.736 48 G HN 0.515 nan 8.290 nan 0.000 0.513 49 D N 0.712 121.182 120.400 0.115 0.000 2.399 49 D HA 0.516 5.155 4.640 -0.002 0.000 0.241 49 D C 1.150 177.604 176.300 0.257 0.000 1.133 49 D CA 1.318 55.450 54.000 0.220 0.000 0.890 49 D CB 1.189 42.135 40.800 0.244 0.000 1.201 49 D HN 0.586 nan 8.370 nan 0.000 0.432 50 T N -2.657 111.967 114.554 0.116 0.000 2.864 50 T HA 0.588 4.937 4.350 -0.002 0.000 0.289 50 T C 0.924 175.330 174.700 -0.491 0.000 1.082 50 T CA -0.863 61.139 62.100 -0.164 0.000 1.009 50 T CB 1.511 70.170 68.868 -0.347 0.000 1.234 50 T HN 0.168 nan 8.240 nan 0.000 0.526 51 G N -0.258 108.105 108.800 -0.728 0.000 3.262 51 G HA2 0.144 4.103 3.960 -0.002 0.000 0.228 51 G HA3 0.144 4.103 3.960 -0.002 0.000 0.228 51 G C 0.539 175.173 174.900 -0.444 0.000 1.197 51 G CA -0.138 44.335 45.100 -1.045 0.000 0.819 51 G HN 0.735 nan 8.290 nan 0.000 0.531 52 D N 0.184 120.503 120.400 -0.134 0.000 2.144 52 D HA -0.091 4.548 4.640 -0.002 0.000 0.199 52 D C 2.398 178.658 176.300 -0.067 0.000 0.984 52 D CA 0.882 54.882 54.000 0.001 0.000 0.834 52 D CB 0.334 41.195 40.800 0.103 0.000 0.955 52 D HN 0.294 nan 8.370 nan 0.000 0.465 53 V N -0.429 119.427 119.914 -0.097 0.000 2.911 53 V HA 0.343 4.462 4.120 -0.002 0.000 0.237 53 V C 1.377 177.413 176.094 -0.097 0.000 1.156 53 V CA 0.612 62.858 62.300 -0.089 0.000 1.180 53 V CB -0.185 31.581 31.823 -0.096 0.000 0.932 53 V HN 0.297 nan 8.190 nan 0.000 0.483 54 A N 0.304 123.041 122.820 -0.138 0.000 5.391 54 A HA -0.387 3.932 4.320 -0.002 0.000 0.315 54 A C 1.422 179.010 177.584 0.006 0.000 1.874 54 A CA 1.990 53.999 52.037 -0.048 0.000 0.714 54 A CB -2.014 16.965 19.000 -0.034 0.000 1.335 54 A HN 0.709 nan 8.150 nan 0.000 0.382 55 C N -0.089 119.282 119.300 0.118 0.000 2.673 55 C HA 0.470 4.929 4.460 -0.002 0.000 0.274 55 C C 1.002 176.068 174.990 0.126 0.000 1.276 55 C CA 0.951 60.062 59.018 0.155 0.000 1.701 55 C CB -1.169 26.659 27.740 0.147 0.000 1.836 55 C HN 1.086 nan 8.230 nan 0.000 0.596 56 D N 0.375 120.838 120.400 0.106 0.000 2.811 56 D HA -0.275 4.364 4.640 -0.002 0.000 0.231 56 D C 0.650 177.063 176.300 0.188 0.000 1.157 56 D CA 1.048 55.117 54.000 0.115 0.000 0.716 56 D CB -1.578 39.261 40.800 0.065 0.000 1.077 56 D HN 0.756 nan 8.370 nan 0.000 0.428 57 H N -1.503 117.654 119.070 0.145 0.000 2.491 57 H HA -0.100 4.455 4.556 -0.002 0.000 0.290 57 H C 1.663 177.221 175.328 0.383 0.000 1.050 57 H CA 1.831 58.013 56.048 0.222 0.000 1.309 57 H CB -0.154 29.737 29.762 0.215 0.000 1.392 57 H HN 0.467 nan 8.280 nan 0.000 0.554 58 Y N 0.491 120.909 120.300 0.197 0.000 2.256 58 Y HA -0.209 4.340 4.550 -0.002 0.000 0.288 58 Y C 1.579 177.614 175.900 0.225 0.000 1.155 58 Y CA 1.831 59.947 58.100 0.028 0.000 1.203 58 Y CB -0.027 38.300 38.460 -0.223 0.000 0.980 58 Y HN 0.349 nan 8.280 nan 0.000 0.530 59 N N -0.688 118.128 118.700 0.194 0.000 2.414 59 N HA 0.061 4.800 4.740 -0.002 0.000 0.177 59 N C 0.951 176.417 175.510 -0.073 0.000 1.062 59 N CA 0.511 53.614 53.050 0.088 0.000 0.890 59 N CB 0.086 38.612 38.487 0.065 0.000 1.070 59 N HN 0.369 nan 8.380 nan 0.000 0.454 60 R N 0.857 121.302 120.500 -0.092 0.000 2.468 60 R HA 0.135 4.473 4.340 -0.002 0.000 0.280 60 R C 1.503 177.568 176.300 -0.392 0.000 0.963 60 R CA -0.279 55.678 56.100 -0.237 0.000 1.083 60 R CB -0.042 30.203 30.300 -0.091 0.000 1.200 60 R HN 0.351 nan 8.270 nan 0.000 0.541 61 W N 1.509 122.554 121.300 -0.425 0.000 2.342 61 W HA -0.184 4.475 4.660 -0.002 0.000 0.297 61 W C 1.224 177.539 176.519 -0.340 0.000 1.213 61 W CA 0.760 57.672 57.345 -0.722 0.000 1.251 61 W CB -0.648 28.348 29.460 -0.774 0.000 1.136 61 W HN 0.021 nan 8.180 nan 0.000 0.526 62 K N 1.366 121.038 120.400 -1.215 0.000 2.057 62 K HA -0.249 4.070 4.320 -0.002 0.000 0.206 62 K C 2.281 178.622 176.600 -0.432 0.000 1.050 62 K CA 1.973 57.703 56.287 -0.928 0.000 0.935 62 K CB -0.448 31.285 32.500 -1.278 0.000 0.715 62 K HN 0.164 nan 8.250 nan 0.000 0.439 63 E N 0.471 120.435 120.200 -0.393 0.000 2.058 63 E HA -0.241 4.107 4.350 -0.002 0.000 0.194 63 E C 1.311 177.819 176.600 -0.154 0.000 0.997 63 E CA 1.851 58.114 56.400 -0.228 0.000 0.801 63 E CB 0.000 29.585 29.700 -0.192 0.000 0.746 63 E HN 0.324 nan 8.360 nan 0.000 0.450 64 D N 0.538 120.864 120.400 -0.122 0.000 2.097 64 D HA -0.156 4.483 4.640 -0.002 0.000 0.195 64 D C 2.107 178.335 176.300 -0.120 0.000 0.989 64 D CA 1.101 55.065 54.000 -0.059 0.000 0.827 64 D CB -0.271 40.593 40.800 0.106 0.000 0.966 64 D HN 0.346 nan 8.370 nan 0.000 0.456 65 I N 1.003 121.500 120.570 -0.121 0.000 2.286 65 I HA -0.224 3.945 4.170 -0.002 0.000 0.248 65 I C 2.135 178.183 176.117 -0.115 0.000 1.115 65 I CA 1.046 62.257 61.300 -0.149 0.000 1.392 65 I CB -0.259 37.699 38.000 -0.070 0.000 1.065 65 I HN -0.019 nan 8.210 nan 0.000 0.418 66 E N 0.908 121.041 120.200 -0.112 0.000 2.204 66 E HA -0.191 4.158 4.350 -0.002 0.000 0.195 66 E C 2.225 178.780 176.600 -0.075 0.000 0.990 66 E CA 1.098 57.444 56.400 -0.090 0.000 0.821 66 E CB -0.025 29.613 29.700 -0.103 0.000 0.750 66 E HN 0.521 nan 8.360 nan 0.000 0.477 67 I N 0.687 121.206 120.570 -0.086 0.000 2.252 67 I HA -0.251 3.917 4.170 -0.002 0.000 0.245 67 I C 2.227 178.303 176.117 -0.068 0.000 1.102 67 I CA 0.884 62.141 61.300 -0.073 0.000 1.385 67 I CB -0.220 37.733 38.000 -0.079 0.000 1.064 67 I HN 0.102 nan 8.210 nan 0.000 0.414 68 I N 0.744 121.259 120.570 -0.093 0.000 2.118 68 I HA -0.352 3.817 4.170 -0.002 0.000 0.241 68 I C 2.653 178.748 176.117 -0.038 0.000 1.070 68 I CA 1.793 63.050 61.300 -0.072 0.000 1.327 68 I CB -0.553 37.369 38.000 -0.130 0.000 1.034 68 I HN 0.332 nan 8.210 nan 0.000 0.405 69 E N 1.594 121.768 120.200 -0.042 0.000 2.058 69 E HA -0.324 4.025 4.350 -0.002 0.000 0.194 69 E C 2.196 178.784 176.600 -0.020 0.000 0.997 69 E CA 1.807 58.193 56.400 -0.024 0.000 0.801 69 E CB -0.030 29.654 29.700 -0.026 0.000 0.746 69 E HN 0.309 nan 8.360 nan 0.000 0.450 70 K N 0.236 120.623 120.400 -0.022 0.000 2.147 70 K HA -0.086 4.233 4.320 -0.002 0.000 0.205 70 K C 1.960 178.561 176.600 0.002 0.000 1.049 70 K CA 0.994 57.277 56.287 -0.007 0.000 0.936 70 K CB -0.027 32.472 32.500 -0.002 0.000 0.722 70 K HN 0.199 nan 8.250 nan 0.000 0.446 71 L N -0.644 120.573 121.223 -0.010 0.000 2.554 71 L HA 0.159 4.497 4.340 -0.002 0.000 0.226 71 L C 1.194 178.038 176.870 -0.045 0.000 1.137 71 L CA 0.480 55.311 54.840 -0.014 0.000 0.863 71 L CB -0.101 41.948 42.059 -0.015 0.000 0.985 71 L HN 0.567 nan 8.230 nan 0.000 0.451 72 G N 0.280 109.058 108.800 -0.036 0.000 2.148 72 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.254 72 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.254 72 G C 0.275 175.143 174.900 -0.054 0.000 0.981 72 G CA 0.095 45.166 45.100 -0.048 0.000 0.670 72 G HN 0.115 nan 8.290 nan 0.000 0.528 73 V N 0.462 120.357 119.914 -0.031 0.000 2.572 73 V HA 0.253 4.372 4.120 -0.002 0.000 0.291 73 V C 1.584 177.705 176.094 0.045 0.000 1.039 73 V CA 0.965 63.267 62.300 0.004 0.000 1.055 73 V CB 1.294 33.168 31.823 0.084 0.000 0.969 73 V HN 0.269 nan 8.190 nan 0.000 0.482 74 K N 2.290 122.727 120.400 0.062 0.000 2.356 74 K HA 0.497 4.816 4.320 -0.002 0.000 0.195 74 K C 0.390 177.045 176.600 0.092 0.000 1.037 74 K CA 0.640 56.971 56.287 0.072 0.000 1.014 74 K CB 0.962 33.510 32.500 0.080 0.000 0.815 74 K HN 0.926 nan 8.250 nan 0.000 0.507 75 A N 0.291 123.162 122.820 0.084 0.000 2.515 75 A HA 0.733 5.052 4.320 -0.002 0.000 0.298 75 A C -1.879 175.924 177.584 0.365 0.000 1.059 75 A CA -0.669 51.471 52.037 0.171 0.000 0.698 75 A CB 1.197 20.183 19.000 -0.023 0.000 1.289 75 A HN 0.276 nan 8.150 nan 0.000 0.404 76 Y N 1.735 122.235 120.300 0.334 0.000 2.326 76 Y HA 0.571 5.120 4.550 -0.002 0.000 0.329 76 Y C -0.022 176.143 175.900 0.442 0.000 0.973 76 Y CA -0.995 57.321 58.100 0.359 0.000 1.162 76 Y CB 1.217 39.828 38.460 0.251 0.000 1.147 76 Y HN 0.776 nan 8.280 nan 0.000 0.456 77 R N 7.341 127.895 120.500 0.089 0.000 2.221 77 R HA 0.530 4.869 4.340 -0.002 0.000 0.327 77 R C -1.638 174.399 176.300 -0.439 0.000 1.033 77 R CA -0.227 55.703 56.100 -0.283 0.000 0.887 77 R CB 0.236 30.152 30.300 -0.640 0.000 1.057 77 R HN 0.578 nan 8.270 nan 0.000 0.455 78 F N 0.867 120.465 119.950 -0.587 0.000 2.650 78 F HA 0.633 5.158 4.527 -0.002 0.000 0.320 78 F C -1.085 174.590 175.800 -0.207 0.000 1.091 78 F CA -1.146 56.553 58.000 -0.501 0.000 0.962 78 F CB 1.388 39.978 39.000 -0.683 0.000 1.363 78 F HN 0.427 nan 8.300 nan 0.000 0.482 79 S N 1.252 116.972 115.700 0.033 0.000 2.568 79 S HA 0.789 5.258 4.470 -0.002 0.000 0.302 79 S C -0.985 173.680 174.600 0.109 0.000 1.082 79 S CA -0.751 57.452 58.200 0.006 0.000 1.009 79 S CB 1.453 64.718 63.200 0.108 0.000 1.069 79 S HN 0.733 nan 8.310 nan 0.000 0.500 80 I N 2.225 122.792 120.570 -0.004 0.000 2.392 80 I HA 0.293 4.462 4.170 -0.002 0.000 0.295 80 I C 0.444 176.714 176.117 0.255 0.000 0.985 80 I CA -0.549 60.666 61.300 -0.142 0.000 1.221 80 I CB 1.913 39.746 38.000 -0.278 0.000 1.366 80 I HN 0.764 nan 8.210 nan 0.000 0.467 81 S N 6.441 122.379 115.700 0.397 0.000 2.414 81 S HA -0.009 4.460 4.470 -0.002 0.000 0.290 81 S C 0.897 175.788 174.600 0.484 0.000 1.160 81 S CA -0.399 58.091 58.200 0.485 0.000 1.069 81 S CB 0.089 63.598 63.200 0.515 0.000 1.012 81 S HN 0.694 nan 8.310 nan 0.000 0.510 82 W N 7.492 128.895 121.300 0.172 0.000 2.304 82 W HA -0.077 4.582 4.660 -0.002 0.000 0.315 82 W C -1.443 175.032 176.519 -0.074 0.000 1.233 82 W CA 1.473 58.658 57.345 -0.265 0.000 1.261 82 W CB -1.640 27.515 29.460 -0.509 0.000 1.150 82 W HN 0.624 nan 8.180 nan 0.000 0.494 83 P HA -0.059 nan 4.420 nan 0.000 0.236 83 P C 1.401 178.811 177.300 0.183 0.000 1.177 83 P CA 1.215 64.396 63.100 0.135 0.000 0.773 83 P CB -0.244 31.489 31.700 0.056 0.000 0.878 84 R N -0.531 120.135 120.500 0.276 0.000 2.148 84 R HA 0.007 4.345 4.340 -0.002 0.000 0.227 84 R C 1.877 178.369 176.300 0.319 0.000 1.103 84 R CA 0.914 57.190 56.100 0.293 0.000 0.983 84 R CB -0.276 30.282 30.300 0.430 0.000 0.874 84 R HN 0.226 nan 8.270 nan 0.000 0.451 85 I N 0.005 120.791 120.570 0.360 0.000 2.729 85 I HA 0.020 4.189 4.170 -0.002 0.000 0.256 85 I C 0.758 177.031 176.117 0.260 0.000 1.115 85 I CA 0.840 62.349 61.300 0.348 0.000 1.446 85 I CB -0.184 38.076 38.000 0.434 0.000 1.176 85 I HN -0.001 nan 8.210 nan 0.000 0.446 86 L N 1.755 123.143 121.223 0.275 0.000 2.417 86 L HA 0.299 4.638 4.340 -0.002 0.000 0.259 86 L C -1.820 175.117 176.870 0.112 0.000 1.023 86 L CA -1.151 53.811 54.840 0.203 0.000 0.901 86 L CB 1.669 43.895 42.059 0.279 0.000 1.227 86 L HN -0.153 nan 8.230 nan 0.000 0.454 87 P HA -0.156 nan 4.420 nan 0.000 0.218 87 P C 0.570 177.845 177.300 -0.041 0.000 1.148 87 P CA 1.305 64.418 63.100 0.021 0.000 0.822 87 P CB 0.307 32.022 31.700 0.025 0.000 0.784 88 E N -2.035 118.131 120.200 -0.056 0.000 2.465 88 E HA 0.256 4.605 4.350 -0.002 0.000 0.195 88 E C 1.314 177.784 176.600 -0.216 0.000 1.028 88 E CA 0.375 56.701 56.400 -0.123 0.000 0.899 88 E CB -0.082 29.559 29.700 -0.098 0.000 1.032 88 E HN 0.141 nan 8.360 nan 0.000 0.468 89 G N 1.759 110.439 108.800 -0.200 0.000 2.579 89 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.222 89 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.222 89 G C 0.707 175.646 174.900 0.067 0.000 1.201 89 G CA 0.600 45.525 45.100 -0.292 0.000 0.710 89 G HN 0.430 nan 8.290 nan 0.000 0.516 90 T N -2.619 111.903 114.554 -0.054 0.000 2.887 90 T HA 0.862 5.211 4.350 -0.002 0.000 0.292 90 T C 1.111 175.820 174.700 0.017 0.000 1.087 90 T CA 0.835 62.959 62.100 0.039 0.000 1.009 90 T CB 1.974 70.831 68.868 -0.017 0.000 1.203 90 T HN 2.397 nan 8.240 nan 0.000 0.518 91 G N 1.751 110.576 108.800 0.042 0.000 2.603 91 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.245 91 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.245 91 G C -0.258 174.664 174.900 0.037 0.000 1.195 91 G CA -0.135 44.980 45.100 0.025 0.000 0.953 91 G HN 1.295 nan 8.290 nan 0.000 0.566 92 R N 0.035 120.552 120.500 0.028 0.000 2.537 92 R HA 0.517 4.856 4.340 -0.002 0.000 0.280 92 R C -0.142 176.192 176.300 0.057 0.000 1.058 92 R CA -0.425 55.696 56.100 0.036 0.000 1.057 92 R CB 0.861 31.178 30.300 0.028 0.000 0.973 92 R HN 0.467 nan 8.270 nan 0.000 0.438 93 V N 2.959 122.910 119.914 0.061 0.000 2.498 93 V HA 0.034 4.153 4.120 -0.002 0.000 0.279 93 V C 0.161 176.308 176.094 0.089 0.000 1.048 93 V CA -0.720 61.630 62.300 0.083 0.000 0.967 93 V CB 1.148 33.010 31.823 0.066 0.000 0.988 93 V HN 0.794 nan 8.190 nan 0.000 0.473 94 N N 3.463 122.234 118.700 0.120 0.000 2.415 94 N HA 0.098 4.837 4.740 -0.002 0.000 0.246 94 N C 0.813 176.408 175.510 0.141 0.000 1.078 94 N CA -0.108 53.015 53.050 0.121 0.000 0.942 94 N CB 1.333 39.901 38.487 0.136 0.000 1.140 94 N HN 0.672 nan 8.380 nan 0.000 0.501 95 Q N 3.912 123.780 119.800 0.113 0.000 2.135 95 Q HA -0.115 4.224 4.340 -0.002 0.000 0.204 95 Q C 1.035 177.122 176.000 0.145 0.000 0.981 95 Q CA 1.845 57.718 55.803 0.117 0.000 0.856 95 Q CB 0.093 28.882 28.738 0.086 0.000 0.902 95 Q HN 0.606 nan 8.270 nan 0.000 0.425 96 K N -1.026 119.457 120.400 0.138 0.000 2.147 96 K HA -0.075 4.244 4.320 -0.002 0.000 0.205 96 K C 1.907 178.635 176.600 0.214 0.000 1.049 96 K CA 0.963 57.340 56.287 0.150 0.000 0.936 96 K CB -0.349 32.227 32.500 0.128 0.000 0.722 96 K HN 0.428 nan 8.250 nan 0.000 0.446 97 G N 1.420 110.373 108.800 0.254 0.000 2.404 97 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.215 97 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.215 97 G C 1.474 176.673 174.900 0.500 0.000 1.174 97 G CA 0.422 45.749 45.100 0.379 0.000 0.780 97 G HN 0.094 nan 8.290 nan 0.000 0.537 98 L N 0.628 122.106 121.223 0.424 0.000 2.042 98 L HA -0.112 4.226 4.340 -0.002 0.000 0.210 98 L C 2.538 179.643 176.870 0.392 0.000 1.076 98 L CA 1.363 56.498 54.840 0.493 0.000 0.749 98 L CB -0.495 41.740 42.059 0.293 0.000 0.893 98 L HN 0.103 nan 8.230 nan 0.000 0.432 99 D N -0.225 120.318 120.400 0.238 0.000 2.123 99 D HA -0.221 4.418 4.640 -0.002 0.000 0.196 99 D C 1.897 178.203 176.300 0.010 0.000 0.992 99 D CA 1.228 55.300 54.000 0.121 0.000 0.833 99 D CB -0.252 40.602 40.800 0.091 0.000 0.954 99 D HN 0.229 nan 8.370 nan 0.000 0.455 100 F N 0.643 120.507 119.950 -0.143 0.000 2.102 100 F HA -0.247 4.278 4.527 -0.002 0.000 0.298 100 F C 2.011 177.484 175.800 -0.546 0.000 1.105 100 F CA 1.371 59.098 58.000 -0.454 0.000 1.239 100 F CB -0.604 38.105 39.000 -0.484 0.000 0.991 100 F HN -0.067 nan 8.300 nan 0.000 0.474 101 Y N 0.218 120.373 120.300 -0.242 0.000 2.314 101 Y HA -0.116 4.433 4.550 -0.002 0.000 0.293 101 Y C 2.437 178.028 175.900 -0.515 0.000 1.129 101 Y CA 1.463 59.281 58.100 -0.471 0.000 1.201 101 Y CB -1.362 36.931 38.460 -0.279 0.000 0.999 101 Y HN 0.289 nan 8.280 nan 0.000 0.541 102 N N 0.580 119.203 118.700 -0.127 0.000 2.069 102 N HA -0.213 4.526 4.740 -0.002 0.000 0.191 102 N C 1.926 177.320 175.510 -0.193 0.000 1.031 102 N CA 1.567 54.585 53.050 -0.055 0.000 0.852 102 N CB -0.061 38.510 38.487 0.141 0.000 1.018 102 N HN 0.189 nan 8.380 nan 0.000 0.423 103 R N 0.022 120.312 120.500 -0.350 0.000 2.096 103 R HA -0.046 4.293 4.340 -0.002 0.000 0.235 103 R C 2.280 178.230 176.300 -0.583 0.000 1.127 103 R CA 1.319 57.141 56.100 -0.463 0.000 0.968 103 R CB -0.360 29.550 30.300 -0.651 0.000 0.861 103 R HN 0.403 nan 8.270 nan 0.000 0.440 104 I N 0.674 120.765 120.570 -0.798 0.000 2.179 104 I HA -0.301 3.868 4.170 -0.002 0.000 0.242 104 I C 2.285 178.226 176.117 -0.294 0.000 1.088 104 I CA 1.406 62.346 61.300 -0.599 0.000 1.357 104 I CB -0.225 37.313 38.000 -0.770 0.000 1.051 104 I HN 0.115 nan 8.210 nan 0.000 0.409 105 I N 0.638 121.063 120.570 -0.243 0.000 2.127 105 I HA -0.338 3.831 4.170 -0.002 0.000 0.241 105 I C 2.097 178.197 176.117 -0.029 0.000 1.075 105 I CA 1.521 62.775 61.300 -0.077 0.000 1.334 105 I CB -0.531 37.425 38.000 -0.073 0.000 1.040 105 I HN 0.241 nan 8.210 nan 0.000 0.405 106 D N 0.300 120.673 120.400 -0.044 0.000 2.144 106 D HA -0.142 4.496 4.640 -0.002 0.000 0.199 106 D C 2.229 178.538 176.300 0.016 0.000 0.984 106 D CA 1.568 55.569 54.000 0.001 0.000 0.834 106 D CB -0.401 40.400 40.800 0.001 0.000 0.955 106 D HN 0.305 nan 8.370 nan 0.000 0.465 107 T N 1.065 115.626 114.554 0.010 0.000 2.777 107 T HA -0.043 4.306 4.350 -0.002 0.000 0.266 107 T C 2.262 176.989 174.700 0.044 0.000 1.040 107 T CA 0.441 62.577 62.100 0.060 0.000 1.141 107 T CB -0.247 68.722 68.868 0.169 0.000 0.868 107 T HN 0.106 nan 8.240 nan 0.000 0.444 108 L N 0.484 121.727 121.223 0.033 0.000 2.012 108 L HA -0.103 4.236 4.340 -0.002 0.000 0.210 108 L C 2.513 179.422 176.870 0.065 0.000 1.073 108 L CA 1.345 56.220 54.840 0.058 0.000 0.748 108 L CB -0.640 41.480 42.059 0.101 0.000 0.891 108 L HN 0.248 nan 8.230 nan 0.000 0.431 109 L N -0.582 120.677 121.223 0.060 0.000 2.083 109 L HA -0.219 4.120 4.340 -0.002 0.000 0.209 109 L C 2.615 179.514 176.870 0.048 0.000 1.083 109 L CA 1.247 56.123 54.840 0.059 0.000 0.752 109 L CB -0.534 41.559 42.059 0.057 0.000 0.899 109 L HN 0.357 nan 8.230 nan 0.000 0.433 110 E N 0.865 121.090 120.200 0.042 0.000 2.209 110 E HA -0.231 4.118 4.350 -0.002 0.000 0.196 110 E C 1.460 178.078 176.600 0.031 0.000 0.993 110 E CA 1.196 57.617 56.400 0.035 0.000 0.819 110 E CB 0.197 29.917 29.700 0.033 0.000 0.745 110 E HN 0.418 nan 8.360 nan 0.000 0.477 111 K N -0.987 119.432 120.400 0.032 0.000 2.397 111 K HA 0.155 4.473 4.320 -0.002 0.000 0.202 111 K C 0.544 177.163 176.600 0.033 0.000 1.022 111 K CA 0.396 56.698 56.287 0.025 0.000 1.141 111 K CB 0.978 33.487 32.500 0.015 0.000 0.857 111 K HN 0.232 nan 8.250 nan 0.000 0.514 112 G N 2.093 110.919 108.800 0.044 0.000 2.176 112 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.252 112 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.252 112 G C -0.064 174.877 174.900 0.068 0.000 1.024 112 G CA -0.031 45.100 45.100 0.052 0.000 0.755 112 G HN 0.279 nan 8.290 nan 0.000 0.507 113 I N 0.939 121.559 120.570 0.083 0.000 2.377 113 I HA 0.308 4.476 4.170 -0.002 0.000 0.293 113 I C 0.536 176.747 176.117 0.157 0.000 0.987 113 I CA -0.709 60.661 61.300 0.117 0.000 1.185 113 I CB 1.831 39.901 38.000 0.116 0.000 1.341 113 I HN -0.003 nan 8.210 nan 0.000 0.455 114 T N 7.944 122.611 114.554 0.187 0.000 2.761 114 T HA 0.215 4.564 4.350 -0.002 0.000 0.296 114 T C -2.345 172.544 174.700 0.315 0.000 0.934 114 T CA -0.975 61.258 62.100 0.221 0.000 1.091 114 T CB 0.361 69.378 68.868 0.249 0.000 0.896 114 T HN 0.351 nan 8.240 nan 0.000 0.515 115 P HA 0.330 nan 4.420 nan 0.000 0.281 115 P C -1.039 176.320 177.300 0.098 0.000 1.252 115 P CA -0.498 62.760 63.100 0.263 0.000 0.778 115 P CB 0.445 32.266 31.700 0.202 0.000 0.895 116 F N 2.435 122.275 119.950 -0.182 0.000 2.403 116 F HA 0.232 4.758 4.527 -0.002 0.000 0.355 116 F C 0.123 175.532 175.800 -0.650 0.000 1.119 116 F CA -0.794 56.974 58.000 -0.387 0.000 1.007 116 F CB 1.594 40.361 39.000 -0.388 0.000 1.194 116 F HN -0.002 nan 8.300 nan 0.000 0.443 117 V N 3.541 123.023 119.914 -0.721 0.000 2.383 117 V HA 0.285 4.404 4.120 -0.002 0.000 0.275 117 V C 0.073 175.917 176.094 -0.417 0.000 1.036 117 V CA -0.540 61.227 62.300 -0.888 0.000 0.889 117 V CB 1.406 32.525 31.823 -1.174 0.000 0.985 117 V HN 0.695 nan 8.190 nan 0.000 0.459 118 T N 6.866 121.226 114.554 -0.324 0.000 2.729 118 T HA 0.382 4.730 4.350 -0.002 0.000 0.296 118 T C 1.405 176.128 174.700 0.039 0.000 0.928 118 T CA -0.144 61.919 62.100 -0.061 0.000 1.045 118 T CB 0.858 69.744 68.868 0.030 0.000 0.902 118 T HN 0.418 nan 8.240 nan 0.000 0.500 119 I N 1.623 122.295 120.570 0.170 0.000 2.252 119 I HA -0.050 4.119 4.170 -0.002 0.000 0.245 119 I C 0.410 176.838 176.117 0.519 0.000 1.102 119 I CA 1.175 62.600 61.300 0.208 0.000 1.385 119 I CB 0.085 38.136 38.000 0.085 0.000 1.064 119 I HN 0.547 nan 8.210 nan 0.000 0.414 120 Y N 0.100 120.667 120.300 0.445 0.000 2.327 120 Y HA 0.339 4.887 4.550 -0.002 0.000 0.325 120 Y C -0.317 175.831 175.900 0.413 0.000 0.999 120 Y CA -0.987 57.456 58.100 0.570 0.000 1.195 120 Y CB 0.606 39.491 38.460 0.709 0.000 1.132 120 Y HN 0.025 nan 8.280 nan 0.000 0.455 121 H N 6.103 125.084 119.070 -0.148 0.000 2.534 121 H HA 0.217 4.772 4.556 -0.002 0.000 0.250 121 H C -0.796 174.281 175.328 -0.418 0.000 1.256 121 H CA -0.039 55.795 56.048 -0.357 0.000 1.000 121 H CB 0.076 29.692 29.762 -0.244 0.000 1.801 121 H HN 0.839 nan 8.280 nan 0.000 0.569 122 W N -0.351 120.436 121.300 -0.855 0.000 0.777 122 W HA -0.201 4.458 4.660 -0.002 0.000 0.230 122 W C -0.304 176.203 176.519 -0.020 0.000 0.962 122 W CA 0.523 57.555 57.345 -0.521 0.000 0.355 122 W CB -1.943 27.297 29.460 -0.366 0.000 1.964 122 W HN 0.541 nan 8.180 nan 0.000 1.043 123 D N 1.781 122.329 120.400 0.246 0.000 2.713 123 D HA 0.376 5.015 4.640 -0.002 0.000 0.229 123 D C 0.386 176.952 176.300 0.442 0.000 1.136 123 D CA -0.254 53.992 54.000 0.409 0.000 1.010 123 D CB -0.427 40.606 40.800 0.389 0.000 1.084 123 D HN 0.089 nan 8.370 nan 0.000 0.495 124 L N 1.231 122.787 121.223 0.556 0.000 2.525 124 L HA 0.159 4.498 4.340 -0.002 0.000 0.278 124 L C -2.273 174.586 176.870 -0.018 0.000 1.218 124 L CA -0.992 54.045 54.840 0.329 0.000 0.878 124 L CB 0.114 42.350 42.059 0.295 0.000 1.127 124 L HN 0.028 nan 8.230 nan 0.000 0.492 125 P HA -0.085 nan 4.420 nan 0.000 0.262 125 P C 0.085 177.272 177.300 -0.189 0.000 1.182 125 P CA 0.329 63.231 63.100 -0.329 0.000 0.761 125 P CB 0.231 31.535 31.700 -0.659 0.000 0.795 126 F N 5.016 124.864 119.950 -0.170 0.000 2.216 126 F HA -0.198 4.328 4.527 -0.002 0.000 0.300 126 F C 2.076 177.769 175.800 -0.178 0.000 1.085 126 F CA 1.853 59.776 58.000 -0.127 0.000 1.326 126 F CB -0.694 38.270 39.000 -0.060 0.000 1.027 126 F HN 0.355 nan 8.300 nan 0.000 0.497 127 A N 0.483 123.183 122.820 -0.199 0.000 1.948 127 A HA -0.186 4.132 4.320 -0.002 0.000 0.220 127 A C 2.264 179.561 177.584 -0.478 0.000 1.177 127 A CA 2.047 53.890 52.037 -0.322 0.000 0.636 127 A CB -1.125 17.729 19.000 -0.244 0.000 0.815 127 A HN 0.508 nan 8.150 nan 0.000 0.449 128 L N -1.643 119.249 121.223 -0.551 0.000 2.209 128 L HA -0.108 4.231 4.340 -0.002 0.000 0.207 128 L C 2.689 179.310 176.870 -0.415 0.000 1.094 128 L CA 1.141 55.584 54.840 -0.661 0.000 0.790 128 L CB -0.421 41.161 42.059 -0.795 0.000 0.932 128 L HN 0.395 nan 8.230 nan 0.000 0.447 129 Q N 1.059 120.620 119.800 -0.398 0.000 2.135 129 Q HA -0.173 4.166 4.340 -0.002 0.000 0.204 129 Q C 2.129 177.911 176.000 -0.365 0.000 0.981 129 Q CA 1.700 57.311 55.803 -0.321 0.000 0.856 129 Q CB -0.382 28.169 28.738 -0.312 0.000 0.902 129 Q HN 0.469 nan 8.270 nan 0.000 0.425 130 L N -0.148 120.752 121.223 -0.539 0.000 2.261 130 L HA -0.152 4.187 4.340 -0.002 0.000 0.216 130 L C 1.475 178.214 176.870 -0.217 0.000 1.114 130 L CA 1.222 55.819 54.840 -0.406 0.000 0.777 130 L CB -0.227 41.570 42.059 -0.437 0.000 0.910 130 L HN 0.109 nan 8.230 nan 0.000 0.440 131 K N -0.498 119.789 120.400 -0.188 0.000 2.440 131 K HA 0.268 4.586 4.320 -0.002 0.000 0.206 131 K C 1.014 177.661 176.600 0.078 0.000 1.025 131 K CA 0.502 56.764 56.287 -0.042 0.000 1.135 131 K CB 0.897 33.371 32.500 -0.044 0.000 0.856 131 K HN 0.296 nan 8.250 nan 0.000 0.502 132 G N 0.547 109.356 108.800 0.014 0.000 2.238 132 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.217 132 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.217 132 G C 0.682 175.618 174.900 0.060 0.000 0.996 132 G CA -0.076 45.052 45.100 0.047 0.000 0.632 132 G HN 0.569 nan 8.290 nan 0.000 0.503 133 G N -0.128 108.703 108.800 0.053 0.000 2.634 133 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.309 133 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.309 133 G C 0.930 175.762 174.900 -0.114 0.000 1.265 133 G CA 1.229 46.300 45.100 -0.049 0.000 0.998 133 G HN 1.101 nan 8.290 nan 0.000 0.551 134 W N 1.281 122.621 121.300 0.066 0.000 2.538 134 W HA 0.312 4.970 4.660 -0.002 0.000 0.254 134 W C 2.852 179.288 176.519 -0.137 0.000 1.249 134 W CA 1.097 58.396 57.345 -0.077 0.000 1.253 134 W CB -0.202 29.152 29.460 -0.176 0.000 1.130 134 W HN 0.709 nan 8.180 nan 0.000 0.618 135 A N -0.234 122.621 122.820 0.060 0.000 2.119 135 A HA -0.059 4.259 4.320 -0.002 0.000 0.216 135 A C 1.039 178.627 177.584 0.005 0.000 1.152 135 A CA 0.501 52.550 52.037 0.020 0.000 0.708 135 A CB -0.384 18.641 19.000 0.041 0.000 0.805 135 A HN 0.097 nan 8.150 nan 0.000 0.460 136 N N 0.161 118.836 118.700 -0.041 0.000 2.422 136 N HA 0.179 4.918 4.740 -0.002 0.000 0.266 136 N C 0.751 176.125 175.510 -0.226 0.000 1.007 136 N CA -0.317 52.667 53.050 -0.110 0.000 0.941 136 N CB 0.704 39.134 38.487 -0.096 0.000 1.115 136 N HN 0.253 nan 8.380 nan 0.000 0.492 137 R N 1.704 122.117 120.500 -0.145 0.000 2.154 137 R HA -0.130 4.208 4.340 -0.002 0.000 0.248 137 R C 0.721 176.834 176.300 -0.310 0.000 1.155 137 R CA 1.271 57.284 56.100 -0.145 0.000 0.979 137 R CB 0.224 30.486 30.300 -0.063 0.000 0.869 137 R HN 0.643 nan 8.270 nan 0.000 0.452 138 E N 0.405 120.310 120.200 -0.492 0.000 2.333 138 E HA -0.195 4.154 4.350 -0.002 0.000 0.198 138 E C 1.748 177.526 176.600 -1.369 0.000 1.007 138 E CA 0.605 56.535 56.400 -0.784 0.000 0.845 138 E CB -0.161 29.107 29.700 -0.720 0.000 0.766 138 E HN 0.453 nan 8.360 nan 0.000 0.507 139 I N 0.566 120.377 120.570 -1.264 0.000 2.614 139 I HA -0.223 3.945 4.170 -0.002 0.000 0.258 139 I C 2.091 178.038 176.117 -0.283 0.000 1.189 139 I CA 0.715 61.471 61.300 -0.907 0.000 1.462 139 I CB 0.053 37.695 38.000 -0.597 0.000 1.092 139 I HN -0.027 nan 8.210 nan 0.000 0.442 140 A N 0.236 122.927 122.820 -0.215 0.000 1.902 140 A HA -0.241 4.077 4.320 -0.002 0.000 0.217 140 A C 1.997 179.597 177.584 0.027 0.000 1.181 140 A CA 2.109 54.142 52.037 -0.006 0.000 0.623 140 A CB -0.633 18.351 19.000 -0.027 0.000 0.818 140 A HN 0.429 nan 8.150 nan 0.000 0.443 141 D N -1.096 119.249 120.400 -0.092 0.000 2.117 141 D HA -0.141 4.498 4.640 -0.002 0.000 0.198 141 D C 1.831 178.243 176.300 0.185 0.000 0.982 141 D CA 0.980 54.988 54.000 0.014 0.000 0.828 141 D CB -0.323 40.472 40.800 -0.008 0.000 0.967 141 D HN 0.657 nan 8.370 nan 0.000 0.464 142 W N 0.661 122.047 121.300 0.144 0.000 2.335 142 W HA -0.136 4.523 4.660 -0.002 0.000 0.311 142 W C 2.278 178.974 176.519 0.296 0.000 1.213 142 W CA 0.036 57.525 57.345 0.240 0.000 1.274 142 W CB -1.665 27.956 29.460 0.269 0.000 1.148 142 W HN -0.019 nan 8.180 nan 0.000 0.498 143 F N 1.121 121.261 119.950 0.316 0.000 2.186 143 F HA 0.006 4.532 4.527 -0.002 0.000 0.299 143 F C 2.341 178.111 175.800 -0.051 0.000 1.090 143 F CA 1.966 60.002 58.000 0.061 0.000 1.307 143 F CB -0.711 38.369 39.000 0.132 0.000 1.019 143 F HN -0.160 nan 8.300 nan 0.000 0.489 144 A N -0.175 122.660 122.820 0.025 0.000 1.930 144 A HA -0.158 4.161 4.320 -0.002 0.000 0.217 144 A C 1.998 179.474 177.584 -0.180 0.000 1.175 144 A CA 1.848 53.825 52.037 -0.100 0.000 0.627 144 A CB -0.688 18.324 19.000 0.019 0.000 0.815 144 A HN 0.398 nan 8.150 nan 0.000 0.443 145 E N -1.424 118.741 120.200 -0.059 0.000 2.107 145 E HA -0.102 4.247 4.350 -0.002 0.000 0.191 145 E C 1.746 178.265 176.600 -0.136 0.000 0.982 145 E CA 1.158 57.527 56.400 -0.051 0.000 0.809 145 E CB -0.476 29.265 29.700 0.068 0.000 0.756 145 E HN 0.743 nan 8.360 nan 0.000 0.459 146 Y N 1.368 121.451 120.300 -0.363 0.000 2.128 146 Y HA -0.253 4.296 4.550 -0.002 0.000 0.284 146 Y C 2.314 177.776 175.900 -0.730 0.000 1.154 146 Y CA 1.838 59.583 58.100 -0.591 0.000 1.149 146 Y CB -0.873 36.876 38.460 -1.186 0.000 0.976 146 Y HN 0.109 nan 8.280 nan 0.000 0.505 147 S N 0.440 115.432 115.700 -1.180 0.000 2.382 147 S HA -0.233 4.236 4.470 -0.002 0.000 0.228 147 S C 2.267 176.034 174.600 -1.389 0.000 1.027 147 S CA 1.174 58.454 58.200 -1.533 0.000 0.991 147 S CB -0.730 61.606 63.200 -1.441 0.000 0.823 147 S HN 0.592 nan 8.310 nan 0.000 0.469 148 R N 0.830 120.911 120.500 -0.698 0.000 2.091 148 R HA -0.066 4.273 4.340 -0.002 0.000 0.238 148 R C 2.131 178.217 176.300 -0.356 0.000 1.136 148 R CA 1.747 57.630 56.100 -0.361 0.000 0.959 148 R CB -0.694 29.509 30.300 -0.161 0.000 0.856 148 R HN 0.422 nan 8.270 nan 0.000 0.437 149 V N 1.610 121.312 119.914 -0.353 0.000 2.287 149 V HA -0.282 3.837 4.120 -0.002 0.000 0.248 149 V C 2.416 178.272 176.094 -0.396 0.000 1.053 149 V CA 1.789 63.922 62.300 -0.278 0.000 1.027 149 V CB -0.446 31.281 31.823 -0.161 0.000 0.646 149 V HN 0.352 nan 8.190 nan 0.000 0.447 150 L N -1.340 119.550 121.223 -0.554 0.000 2.046 150 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 150 L C 2.523 179.222 176.870 -0.284 0.000 1.077 150 L CA 1.598 56.165 54.840 -0.454 0.000 0.747 150 L CB -0.734 41.093 42.059 -0.387 0.000 0.896 150 L HN 0.263 nan 8.230 nan 0.000 0.432 151 F N 0.574 120.280 119.950 -0.407 0.000 2.186 151 F HA -0.133 4.393 4.527 -0.002 0.000 0.299 151 F C 2.565 178.236 175.800 -0.216 0.000 1.090 151 F CA 0.808 58.560 58.000 -0.413 0.000 1.307 151 F CB -0.835 37.876 39.000 -0.482 0.000 1.019 151 F HN 0.117 nan 8.300 nan 0.000 0.489 152 E N -0.168 119.999 120.200 -0.056 0.000 2.106 152 E HA -0.152 4.197 4.350 -0.002 0.000 0.192 152 E C 1.884 178.430 176.600 -0.091 0.000 0.984 152 E CA 0.939 57.298 56.400 -0.069 0.000 0.806 152 E CB -0.196 29.452 29.700 -0.088 0.000 0.750 152 E HN 0.407 nan 8.360 nan 0.000 0.458 153 N N -0.370 118.189 118.700 -0.235 0.000 2.333 153 N HA -0.030 4.709 4.740 -0.002 0.000 0.178 153 N C 0.940 176.367 175.510 -0.137 0.000 1.018 153 N CA 0.908 53.757 53.050 -0.336 0.000 0.882 153 N CB 0.236 38.294 38.487 -0.715 0.000 0.984 153 N HN 0.120 nan 8.380 nan 0.000 0.434 154 F N -0.751 119.336 119.950 0.229 0.000 2.746 154 F HA 0.381 4.907 4.527 -0.002 0.000 0.313 154 F C 2.158 178.179 175.800 0.369 0.000 1.095 154 F CA -0.576 57.594 58.000 0.284 0.000 1.224 154 F CB -0.570 38.627 39.000 0.328 0.000 1.060 154 F HN -0.123 nan 8.300 nan 0.000 0.584 155 G N 0.617 109.733 108.800 0.526 0.000 2.598 155 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.215 155 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.215 155 G C 1.332 176.395 174.900 0.273 0.000 1.131 155 G CA 0.946 46.340 45.100 0.491 0.000 0.785 155 G HN 0.391 nan 8.290 nan 0.000 0.539 156 D N 0.564 121.085 120.400 0.202 0.000 2.264 156 D HA -0.080 4.559 4.640 -0.002 0.000 0.208 156 D C 2.140 178.528 176.300 0.146 0.000 0.966 156 D CA 0.684 54.764 54.000 0.134 0.000 0.864 156 D CB -0.138 40.725 40.800 0.106 0.000 0.933 156 D HN 0.364 nan 8.370 nan 0.000 0.499 157 R N -0.347 120.270 120.500 0.195 0.000 2.243 157 R HA 0.242 4.581 4.340 -0.002 0.000 0.193 157 R C 0.224 176.603 176.300 0.131 0.000 0.933 157 R CA -0.072 56.117 56.100 0.148 0.000 1.105 157 R CB 1.003 31.387 30.300 0.139 0.000 1.169 157 R HN -0.056 nan 8.270 nan 0.000 0.599 158 V N 2.916 122.932 119.914 0.171 0.000 2.432 158 V HA 0.122 4.241 4.120 -0.002 0.000 0.271 158 V C 0.501 176.704 176.094 0.182 0.000 1.046 158 V CA 0.247 62.552 62.300 0.009 0.000 0.945 158 V CB 1.490 33.144 31.823 -0.283 0.000 0.992 158 V HN 0.159 nan 8.190 nan 0.000 0.471 159 K N 2.759 123.179 120.400 0.032 0.000 2.438 159 K HA 0.314 4.633 4.320 -0.002 0.000 0.206 159 K C -0.117 176.529 176.600 0.077 0.000 1.081 159 K CA -0.007 56.390 56.287 0.184 0.000 1.053 159 K CB 0.496 33.056 32.500 0.101 0.000 0.908 159 K HN 0.538 nan 8.250 nan 0.000 0.556 160 N N 0.280 118.779 118.700 -0.334 0.000 2.504 160 N HA 0.221 4.960 4.740 -0.002 0.000 0.280 160 N C -1.286 173.830 175.510 -0.657 0.000 1.052 160 N CA -0.311 52.370 53.050 -0.615 0.000 0.887 160 N CB 1.163 38.698 38.487 -1.587 0.000 1.323 160 N HN -0.091 nan 8.380 nan 0.000 0.509 161 W N 1.967 123.129 121.300 -0.231 0.000 2.864 161 W HA 0.636 5.295 4.660 -0.002 0.000 0.343 161 W C -0.167 176.297 176.519 -0.093 0.000 1.109 161 W CA -0.512 56.733 57.345 -0.167 0.000 1.192 161 W CB 1.499 30.822 29.460 -0.228 0.000 1.426 161 W HN 0.183 nan 8.180 nan 0.000 0.529 162 I N 1.838 122.514 120.570 0.176 0.000 2.499 162 I HA 0.177 4.346 4.170 -0.002 0.000 0.288 162 I C 1.142 177.335 176.117 0.127 0.000 1.048 162 I CA -0.450 60.895 61.300 0.074 0.000 1.062 162 I CB 2.457 40.490 38.000 0.054 0.000 1.238 162 I HN 0.645 nan 8.210 nan 0.000 0.426 163 T N 4.317 118.940 114.554 0.116 0.000 2.698 163 T HA 0.184 4.533 4.350 -0.002 0.000 0.260 163 T C 0.551 175.440 174.700 0.315 0.000 1.044 163 T CA 0.739 63.018 62.100 0.298 0.000 1.149 163 T CB 0.008 69.107 68.868 0.386 0.000 0.864 163 T HN 0.331 nan 8.240 nan 0.000 0.419 164 L N 1.441 122.711 121.223 0.079 0.000 2.381 164 L HA 0.556 4.895 4.340 -0.002 0.000 0.268 164 L C -0.894 175.916 176.870 -0.100 0.000 0.997 164 L CA -1.117 53.736 54.840 0.022 0.000 0.818 164 L CB 1.922 43.873 42.059 -0.181 0.000 1.310 164 L HN 0.108 nan 8.230 nan 0.000 0.416 165 N N 2.100 120.772 118.700 -0.046 0.000 2.414 165 N HA 0.155 4.894 4.740 -0.002 0.000 0.256 165 N C -0.715 174.782 175.510 -0.021 0.000 1.029 165 N CA -0.092 52.835 53.050 -0.206 0.000 0.948 165 N CB 0.491 38.541 38.487 -0.727 0.000 1.102 165 N HN 0.579 nan 8.380 nan 0.000 0.496 166 E N 2.053 122.197 120.200 -0.092 0.000 2.291 166 E HA -0.168 4.181 4.350 -0.002 0.000 0.181 166 E C -1.773 174.788 176.600 -0.066 0.000 1.480 166 E CA 0.054 56.468 56.400 0.024 0.000 0.674 166 E CB -0.617 29.210 29.700 0.213 0.000 1.108 166 E HN 0.670 nan 8.360 nan 0.000 0.357 167 P HA -0.211 nan 4.420 nan 0.000 0.219 167 P C 1.288 178.477 177.300 -0.185 0.000 1.146 167 P CA 1.244 64.081 63.100 -0.439 0.000 0.808 167 P CB -0.091 31.078 31.700 -0.886 0.000 0.779 168 W N 0.897 122.109 121.300 -0.147 0.000 2.358 168 W HA -0.160 4.499 4.660 -0.002 0.000 0.303 168 W C 1.988 178.369 176.519 -0.231 0.000 1.208 168 W CA 1.266 58.590 57.345 -0.036 0.000 1.274 168 W CB -0.737 28.713 29.460 -0.016 0.000 1.138 168 W HN -0.309 nan 8.180 nan 0.000 0.515 169 V N 0.089 120.014 119.914 0.018 0.000 2.270 169 V HA -0.307 3.812 4.120 -0.002 0.000 0.245 169 V C 2.188 177.918 176.094 -0.607 0.000 1.043 169 V CA 1.824 63.959 62.300 -0.275 0.000 1.014 169 V CB -1.345 30.373 31.823 -0.176 0.000 0.645 169 V HN 0.106 nan 8.190 nan 0.000 0.447 170 V N 0.568 120.096 119.914 -0.643 0.000 2.250 170 V HA -0.373 3.746 4.120 -0.002 0.000 0.253 170 V C 2.664 178.526 176.094 -0.388 0.000 1.065 170 V CA 2.584 64.522 62.300 -0.603 0.000 1.039 170 V CB -1.262 30.239 31.823 -0.537 0.000 0.647 170 V HN 0.585 nan 8.190 nan 0.000 0.446 171 A N -0.446 122.105 122.820 -0.449 0.000 1.840 171 A HA -0.062 4.257 4.320 -0.002 0.000 0.214 171 A C 2.098 179.376 177.584 -0.511 0.000 1.198 171 A CA 1.675 53.453 52.037 -0.430 0.000 0.608 171 A CB -0.395 18.321 19.000 -0.474 0.000 0.839 171 A HN 0.396 nan 8.150 nan 0.000 0.443 172 I N -0.154 119.885 120.570 -0.885 0.000 2.339 172 I HA -0.081 4.088 4.170 -0.002 0.000 0.245 172 I C 2.447 177.962 176.117 -1.003 0.000 1.096 172 I CA 0.996 61.616 61.300 -1.135 0.000 1.408 172 I CB -1.272 35.599 38.000 -1.881 0.000 1.092 172 I HN 0.114 nan 8.210 nan 0.000 0.423 173 V N 1.151 120.550 119.914 -0.859 0.000 2.548 173 V HA -0.046 4.073 4.120 -0.002 0.000 0.249 173 V C 2.552 178.381 176.094 -0.443 0.000 1.055 173 V CA 1.723 63.697 62.300 -0.544 0.000 1.065 173 V CB -1.289 30.176 31.823 -0.598 0.000 0.681 173 V HN 0.483 nan 8.190 nan 0.000 0.462 174 G N -1.267 107.265 108.800 -0.446 0.000 2.511 174 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.217 174 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.217 174 G C 1.139 175.713 174.900 -0.543 0.000 1.133 174 G CA 0.705 45.520 45.100 -0.474 0.000 0.792 174 G HN 0.667 nan 8.290 nan 0.000 0.539 175 H N -2.421 116.455 119.070 -0.324 0.000 3.622 175 H HA 0.308 4.863 4.556 -0.002 0.000 0.259 175 H C 1.501 176.681 175.328 -0.247 0.000 1.145 175 H CA -0.302 55.604 56.048 -0.237 0.000 1.178 175 H CB 0.654 30.290 29.762 -0.209 0.000 1.542 175 H HN 0.213 nan 8.280 nan 0.000 0.586 176 L N -0.738 120.327 121.223 -0.264 0.000 2.347 176 L HA 0.135 4.473 4.340 -0.002 0.000 0.196 176 L C 1.001 177.785 176.870 -0.144 0.000 1.072 176 L CA 1.369 56.044 54.840 -0.275 0.000 0.817 176 L CB -0.360 41.410 42.059 -0.482 0.000 1.029 176 L HN 0.055 nan 8.230 nan 0.000 0.478 177 Y N 0.798 121.013 120.300 -0.141 0.000 2.475 177 Y HA 0.403 4.951 4.550 -0.002 0.000 0.289 177 Y C 1.963 177.813 175.900 -0.083 0.000 1.121 177 Y CA 0.004 58.046 58.100 -0.098 0.000 1.257 177 Y CB -0.926 37.466 38.460 -0.115 0.000 1.026 177 Y HN 0.311 nan 8.280 nan 0.000 0.555 178 G N -0.200 108.600 108.800 -0.001 0.000 2.179 178 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.257 178 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.257 178 G C 0.941 175.879 174.900 0.063 0.000 1.010 178 G CA 0.602 45.693 45.100 -0.015 0.000 0.736 178 G HN 0.303 nan 8.290 nan 0.000 0.513 179 V N -0.665 119.270 119.914 0.035 0.000 3.354 179 V HA 0.188 4.307 4.120 -0.002 0.000 0.258 179 V C 1.258 177.494 176.094 0.235 0.000 1.159 179 V CA 1.398 63.784 62.300 0.144 0.000 1.125 179 V CB -0.187 31.669 31.823 0.056 0.000 0.774 179 V HN 0.662 nan 8.190 nan 0.000 0.464 180 H N -1.390 117.528 119.070 -0.254 0.000 2.797 180 H HA 0.672 5.227 4.556 -0.002 0.000 0.362 180 H C 0.227 174.669 175.328 -1.476 0.000 1.183 180 H CA -0.678 55.002 56.048 -0.614 0.000 1.197 180 H CB 1.616 31.200 29.762 -0.296 0.000 1.835 180 H HN 0.290 nan 8.280 nan 0.000 0.567 181 A N 2.034 123.606 122.820 -2.081 0.000 2.531 181 A HA 0.043 4.362 4.320 -0.002 0.000 0.236 181 A C -1.751 175.359 177.584 -0.790 0.000 1.062 181 A CA -0.796 50.255 52.037 -1.643 0.000 0.760 181 A CB -0.171 17.871 19.000 -1.596 0.000 0.995 181 A HN 0.577 nan 8.150 nan 0.000 0.501 182 P HA 0.166 nan 4.420 nan 0.000 0.256 182 P C 0.661 177.795 177.300 -0.277 0.000 1.384 182 P CA 0.853 63.708 63.100 -0.408 0.000 0.879 182 P CB 0.072 31.630 31.700 -0.236 0.000 1.403 183 G N 0.353 108.915 108.800 -0.396 0.000 2.171 183 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.238 183 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.238 183 G C -0.251 174.625 174.900 -0.040 0.000 1.039 183 G CA 0.112 45.193 45.100 -0.032 0.000 0.759 183 G HN 0.443 nan 8.290 nan 0.000 0.501 184 M N -0.209 119.298 119.600 -0.155 0.000 2.528 184 M HA 0.729 5.207 4.480 -0.002 0.000 0.318 184 M C 0.267 176.538 176.300 -0.049 0.000 1.195 184 M CA -0.846 54.408 55.300 -0.078 0.000 1.000 184 M CB 0.845 33.401 32.600 -0.072 0.000 1.615 184 M HN 0.116 nan 8.290 nan 0.000 0.469 185 R N 2.890 123.385 120.500 -0.009 0.000 2.513 185 R HA 0.299 4.638 4.340 -0.002 0.000 0.283 185 R C -1.644 174.661 176.300 0.007 0.000 1.535 185 R CA -0.493 55.606 56.100 -0.000 0.000 1.315 185 R CB 0.540 30.855 30.300 0.025 0.000 1.163 185 R HN 0.586 nan 8.270 nan 0.000 0.573 186 D N 3.031 123.429 120.400 -0.002 0.000 2.613 186 D HA 0.076 4.714 4.640 -0.002 0.000 0.230 186 D C 0.195 176.488 176.300 -0.012 0.000 1.365 186 D CA -0.470 53.545 54.000 0.025 0.000 0.976 186 D CB 1.642 42.474 40.800 0.053 0.000 1.415 186 D HN 0.380 nan 8.370 nan 0.000 0.589 187 I N 3.605 124.133 120.570 -0.071 0.000 2.676 187 I HA -0.179 3.990 4.170 -0.002 0.000 0.259 187 I C 0.940 176.919 176.117 -0.230 0.000 1.194 187 I CA 0.853 61.991 61.300 -0.269 0.000 1.473 187 I CB 0.152 37.779 38.000 -0.622 0.000 1.096 187 I HN 0.391 nan 8.210 nan 0.000 0.443 188 Y N -0.338 119.888 120.300 -0.124 0.000 2.220 188 Y HA -0.160 4.389 4.550 -0.002 0.000 0.291 188 Y C 2.444 178.351 175.900 0.011 0.000 1.129 188 Y CA 1.403 59.510 58.100 0.011 0.000 1.161 188 Y CB -0.781 37.699 38.460 0.033 0.000 0.997 188 Y HN -0.064 nan 8.280 nan 0.000 0.522 189 V N -0.133 119.866 119.914 0.142 0.000 2.343 189 V HA -0.345 3.774 4.120 -0.002 0.000 0.247 189 V C 2.518 178.563 176.094 -0.081 0.000 1.051 189 V CA 1.725 64.051 62.300 0.044 0.000 1.036 189 V CB -1.372 30.489 31.823 0.063 0.000 0.654 189 V HN 0.464 nan 8.190 nan 0.000 0.451 190 A N -0.479 122.264 122.820 -0.128 0.000 1.883 190 A HA -0.220 4.099 4.320 -0.002 0.000 0.217 190 A C 2.029 179.367 177.584 -0.410 0.000 1.186 190 A CA 2.051 53.895 52.037 -0.321 0.000 0.624 190 A CB -0.742 18.016 19.000 -0.404 0.000 0.822 190 A HN 0.484 nan 8.150 nan 0.000 0.444 191 F N -0.363 119.475 119.950 -0.188 0.000 2.325 191 F HA -0.002 4.524 4.527 -0.002 0.000 0.299 191 F C 2.504 178.241 175.800 -0.106 0.000 1.090 191 F CA 1.201 59.096 58.000 -0.175 0.000 1.392 191 F CB -0.153 38.722 39.000 -0.208 0.000 1.053 191 F HN 0.106 nan 8.300 nan 0.000 0.521 192 R N -0.107 120.437 120.500 0.074 0.000 2.092 192 R HA -0.101 4.238 4.340 -0.002 0.000 0.231 192 R C 2.426 178.756 176.300 0.050 0.000 1.119 192 R CA 1.107 57.260 56.100 0.088 0.000 0.970 192 R CB -0.681 29.666 30.300 0.079 0.000 0.864 192 R HN 0.255 nan 8.270 nan 0.000 0.440 193 A N 0.749 123.508 122.820 -0.102 0.000 1.902 193 A HA -0.109 4.210 4.320 -0.002 0.000 0.217 193 A C 2.345 179.862 177.584 -0.111 0.000 1.181 193 A CA 1.268 53.206 52.037 -0.165 0.000 0.623 193 A CB -0.549 18.132 19.000 -0.533 0.000 0.818 193 A HN 0.105 nan 8.150 nan 0.000 0.443 194 V N -0.486 119.356 119.914 -0.120 0.000 2.287 194 V HA -0.321 3.798 4.120 -0.002 0.000 0.248 194 V C 2.503 178.711 176.094 0.190 0.000 1.053 194 V CA 2.669 64.977 62.300 0.014 0.000 1.027 194 V CB -0.940 30.823 31.823 -0.100 0.000 0.646 194 V HN 0.818 nan 8.190 nan 0.000 0.447 195 H N 0.636 119.775 119.070 0.115 0.000 2.326 195 H HA -0.091 4.463 4.556 -0.002 0.000 0.301 195 H C 2.227 177.653 175.328 0.164 0.000 1.081 195 H CA 1.979 58.155 56.048 0.212 0.000 1.334 195 H CB -0.107 29.778 29.762 0.205 0.000 1.385 195 H HN 0.353 nan 8.280 nan 0.000 0.504 196 N N 0.065 118.840 118.700 0.125 0.000 2.244 196 N HA -0.097 4.642 4.740 -0.002 0.000 0.183 196 N C 2.061 177.644 175.510 0.122 0.000 1.016 196 N CA 0.779 53.887 53.050 0.098 0.000 0.866 196 N CB -0.190 38.394 38.487 0.162 0.000 0.980 196 N HN 0.359 nan 8.380 nan 0.000 0.430 197 L N 0.601 121.842 121.223 0.030 0.000 2.046 197 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 197 L C 2.271 179.117 176.870 -0.039 0.000 1.077 197 L CA 0.880 55.607 54.840 -0.189 0.000 0.747 197 L CB -0.409 41.406 42.059 -0.407 0.000 0.896 197 L HN 0.114 nan 8.230 nan 0.000 0.432 198 L N -0.780 120.487 121.223 0.073 0.000 2.017 198 L HA -0.223 4.116 4.340 -0.002 0.000 0.208 198 L C 2.869 179.780 176.870 0.070 0.000 1.073 198 L CA 1.356 56.267 54.840 0.119 0.000 0.745 198 L CB -0.377 41.756 42.059 0.123 0.000 0.894 198 L HN 0.189 nan 8.230 nan 0.000 0.432 199 R N -0.425 120.053 120.500 -0.036 0.000 2.081 199 R HA -0.157 4.182 4.340 -0.002 0.000 0.235 199 R C 2.382 178.709 176.300 0.044 0.000 1.131 199 R CA 1.360 57.441 56.100 -0.033 0.000 0.960 199 R CB -0.533 29.715 30.300 -0.087 0.000 0.856 199 R HN 0.373 nan 8.270 nan 0.000 0.436 200 A N 0.686 123.558 122.820 0.085 0.000 1.873 200 A HA -0.246 4.073 4.320 -0.002 0.000 0.215 200 A C 1.983 179.701 177.584 0.224 0.000 1.186 200 A CA 1.869 54.008 52.037 0.171 0.000 0.616 200 A CB -0.864 18.231 19.000 0.158 0.000 0.823 200 A HN 0.529 nan 8.150 nan 0.000 0.442 201 H N 0.254 119.329 119.070 0.008 0.000 2.289 201 H HA -0.112 4.442 4.556 -0.002 0.000 0.294 201 H C 2.017 177.398 175.328 0.087 0.000 1.095 201 H CA 2.637 58.721 56.048 0.060 0.000 1.256 201 H CB -0.387 29.346 29.762 -0.048 0.000 1.359 201 H HN 0.369 nan 8.280 nan 0.000 0.487 202 A N 0.203 122.898 122.820 -0.209 0.000 1.930 202 A HA -0.120 4.199 4.320 -0.002 0.000 0.217 202 A C 2.489 179.984 177.584 -0.148 0.000 1.175 202 A CA 1.599 53.481 52.037 -0.258 0.000 0.627 202 A CB -0.621 18.352 19.000 -0.046 0.000 0.815 202 A HN 0.473 nan 8.150 nan 0.000 0.443 203 R N -0.308 120.171 120.500 -0.035 0.000 2.092 203 R HA -0.001 4.338 4.340 -0.002 0.000 0.231 203 R C 2.274 178.582 176.300 0.013 0.000 1.119 203 R CA 1.478 57.580 56.100 0.003 0.000 0.970 203 R CB -0.497 29.831 30.300 0.047 0.000 0.864 203 R HN 0.441 nan 8.270 nan 0.000 0.440 204 A N -0.251 122.602 122.820 0.054 0.000 1.902 204 A HA -0.124 4.195 4.320 -0.002 0.000 0.217 204 A C 2.227 179.843 177.584 0.054 0.000 1.181 204 A CA 1.755 53.829 52.037 0.062 0.000 0.623 204 A CB -0.680 18.400 19.000 0.134 0.000 0.818 204 A HN 0.187 nan 8.150 nan 0.000 0.443 205 V N 0.224 120.066 119.914 -0.119 0.000 2.343 205 V HA -0.286 3.833 4.120 -0.002 0.000 0.247 205 V C 2.516 178.584 176.094 -0.045 0.000 1.051 205 V CA 2.411 64.624 62.300 -0.144 0.000 1.036 205 V CB -0.714 30.944 31.823 -0.276 0.000 0.654 205 V HN 0.690 nan 8.190 nan 0.000 0.451 206 K N 0.078 120.444 120.400 -0.057 0.000 2.032 206 K HA -0.186 4.133 4.320 -0.002 0.000 0.209 206 K C 2.059 178.640 176.600 -0.031 0.000 1.048 206 K CA 1.868 58.131 56.287 -0.040 0.000 0.927 206 K CB -0.270 32.207 32.500 -0.038 0.000 0.712 206 K HN 0.327 nan 8.250 nan 0.000 0.441 207 V N 1.087 121.003 119.914 0.004 0.000 2.332 207 V HA -0.246 3.873 4.120 -0.002 0.000 0.248 207 V C 2.072 178.134 176.094 -0.054 0.000 1.055 207 V CA 1.958 64.270 62.300 0.020 0.000 1.038 207 V CB -0.662 31.217 31.823 0.094 0.000 0.651 207 V HN 0.344 nan 8.190 nan 0.000 0.450 208 F N 1.494 121.242 119.950 -0.337 0.000 2.126 208 F HA -0.191 4.335 4.527 -0.002 0.000 0.299 208 F C 2.563 178.064 175.800 -0.499 0.000 1.096 208 F CA 1.658 59.143 58.000 -0.858 0.000 1.255 208 F CB -0.235 38.183 39.000 -0.969 0.000 0.997 208 F HN -0.001 nan 8.300 nan 0.000 0.479 209 R N 0.871 121.224 120.500 -0.244 0.000 2.152 209 R HA -0.138 4.201 4.340 -0.002 0.000 0.232 209 R C 1.924 178.064 176.300 -0.267 0.000 1.117 209 R CA 1.567 57.519 56.100 -0.246 0.000 0.981 209 R CB -1.100 29.138 30.300 -0.102 0.000 0.870 209 R HN 0.517 nan 8.270 nan 0.000 0.451 210 E N -0.459 119.606 120.200 -0.226 0.000 2.299 210 E HA -0.053 4.295 4.350 -0.002 0.000 0.193 210 E C 1.303 177.773 176.600 -0.218 0.000 0.998 210 E CA 1.425 57.719 56.400 -0.176 0.000 0.851 210 E CB 0.209 29.842 29.700 -0.113 0.000 0.795 210 E HN 0.474 nan 8.360 nan 0.000 0.492 211 T N -2.861 111.494 114.554 -0.332 0.000 2.964 211 T HA 0.181 4.530 4.350 -0.002 0.000 0.249 211 T C 0.552 175.015 174.700 -0.394 0.000 1.000 211 T CA -0.303 61.621 62.100 -0.293 0.000 0.992 211 T CB 0.401 69.156 68.868 -0.188 0.000 1.087 211 T HN -0.147 nan 8.240 nan 0.000 0.489 212 V N 2.085 121.585 119.914 -0.689 0.000 2.448 212 V HA 0.769 4.887 4.120 -0.002 0.000 0.295 212 V C 0.103 175.880 176.094 -0.528 0.000 1.025 212 V CA -1.076 60.815 62.300 -0.681 0.000 0.859 212 V CB 1.029 32.138 31.823 -1.190 0.000 0.988 212 V HN 0.654 nan 8.190 nan 0.000 0.431 213 K N 1.670 121.906 120.400 -0.274 0.000 2.156 213 K HA 0.533 4.852 4.320 -0.002 0.000 0.271 213 K C 0.337 176.873 176.600 -0.107 0.000 0.995 213 K CA -0.252 55.928 56.287 -0.178 0.000 0.890 213 K CB 0.223 nan 32.500 nan 0.000 1.073 213 K HN 0.851 nan 8.250 nan 0.000 0.454 214 D N -0.422 119.934 120.400 -0.073 0.000 2.907 214 D HA -0.115 4.524 4.640 -0.002 0.000 0.226 214 D C 0.411 176.738 176.300 0.045 0.000 1.141 214 D CA 1.742 55.740 54.000 -0.004 0.000 0.779 214 D CB -1.279 39.526 40.800 0.008 0.000 1.095 214 D HN 1.019 nan 8.370 nan 0.000 0.430 215 G N -0.459 108.374 108.800 0.055 0.000 2.600 215 G HA2 0.690 4.649 3.960 -0.002 0.000 0.303 215 G HA3 0.690 4.649 3.960 -0.002 0.000 0.303 215 G C -0.590 174.546 174.900 0.394 0.000 1.253 215 G CA -0.709 44.545 45.100 0.256 0.000 0.974 215 G HN -0.030 nan 8.290 nan 0.000 0.483 216 K N -0.194 120.460 120.400 0.423 0.000 2.371 216 K HA 0.617 4.936 4.320 -0.002 0.000 0.251 216 K C -1.416 175.290 176.600 0.178 0.000 0.934 216 K CA -0.631 55.855 56.287 0.333 0.000 0.798 216 K CB 3.044 35.728 32.500 0.307 0.000 1.204 216 K HN 0.397 nan 8.250 nan 0.000 0.427 217 I N 0.559 121.089 120.570 -0.068 0.000 2.769 217 I HA 0.648 4.817 4.170 -0.002 0.000 0.298 217 I C -0.682 175.081 176.117 -0.591 0.000 1.128 217 I CA -0.232 60.818 61.300 -0.417 0.000 1.031 217 I CB 2.110 39.482 38.000 -1.047 0.000 1.235 217 I HN 0.795 nan 8.210 nan 0.000 0.423 218 G N 5.948 114.215 108.800 -0.889 0.000 2.706 218 G HA2 0.647 4.606 3.960 -0.002 0.000 0.307 218 G HA3 0.647 4.606 3.960 -0.002 0.000 0.307 218 G C -2.038 172.490 174.900 -0.620 0.000 1.307 218 G CA -0.525 43.827 45.100 -1.246 0.000 0.790 218 G HN 0.750 nan 8.290 nan 0.000 0.503 219 I N -1.142 119.080 120.570 -0.579 0.000 2.908 219 I HA 0.656 4.825 4.170 -0.002 0.000 0.300 219 I C -1.603 174.085 176.117 -0.715 0.000 1.385 219 I CA -0.938 60.038 61.300 -0.541 0.000 1.004 219 I CB 2.221 39.823 38.000 -0.664 0.000 1.309 219 I HN 0.425 nan 8.210 nan 0.000 0.449 220 V N 6.005 125.467 119.914 -0.753 0.000 2.540 220 V HA 0.566 4.685 4.120 -0.002 0.000 0.302 220 V C -1.037 174.617 176.094 -0.734 0.000 1.035 220 V CA -0.333 61.611 62.300 -0.593 0.000 0.873 220 V CB 1.665 33.340 31.823 -0.246 0.000 0.992 220 V HN 0.470 nan 8.190 nan 0.000 0.428 221 F N 3.420 123.381 119.950 0.018 0.000 2.546 221 F HA 0.514 5.040 4.527 -0.002 0.000 0.320 221 F C 0.542 176.401 175.800 0.098 0.000 1.076 221 F CA -1.201 56.818 58.000 0.032 0.000 0.928 221 F CB 1.406 40.478 39.000 0.120 0.000 1.189 221 F HN 0.555 nan 8.300 nan 0.000 0.465 222 N N 2.149 121.005 118.700 0.261 0.000 2.503 222 N HA 0.273 5.012 4.740 -0.002 0.000 0.267 222 N C -1.222 174.397 175.510 0.183 0.000 1.214 222 N CA -0.275 52.884 53.050 0.182 0.000 0.959 222 N CB 1.021 39.560 38.487 0.088 0.000 1.142 222 N HN 0.639 nan 8.380 nan 0.000 0.455 223 N N -0.832 117.988 118.700 0.200 0.000 2.308 223 N HA 0.372 5.110 4.740 -0.002 0.000 0.283 223 N C -0.925 174.686 175.510 0.168 0.000 1.105 223 N CA -0.664 52.529 53.050 0.239 0.000 0.840 223 N CB 2.340 41.103 38.487 0.459 0.000 1.633 223 N HN 0.746 nan 8.380 nan 0.000 0.476 224 G N -0.088 108.711 108.800 -0.002 0.000 2.511 224 G HA2 0.397 4.355 3.960 -0.002 0.000 0.318 224 G HA3 0.397 4.355 3.960 -0.002 0.000 0.318 224 G C -1.656 173.132 174.900 -0.187 0.000 1.210 224 G CA -0.249 44.736 45.100 -0.192 0.000 0.969 224 G HN 0.439 nan 8.290 nan 0.000 0.484 225 Y N 1.630 121.838 120.300 -0.153 0.000 2.518 225 Y HA 0.590 5.139 4.550 -0.002 0.000 0.344 225 Y C -1.073 174.587 175.900 -0.399 0.000 0.982 225 Y CA -2.280 55.689 58.100 -0.218 0.000 1.234 225 Y CB -0.191 38.282 38.460 0.022 0.000 1.114 225 Y HN 0.222 nan 8.280 nan 0.000 0.515 226 F N 4.105 123.870 119.950 -0.308 0.000 2.404 226 F HA 0.453 4.978 4.527 -0.002 0.000 0.345 226 F C 0.254 175.688 175.800 -0.611 0.000 1.110 226 F CA -0.487 57.318 58.000 -0.326 0.000 1.130 226 F CB 0.992 39.899 39.000 -0.156 0.000 1.129 226 F HN 0.387 nan 8.300 nan 0.000 0.500 227 E N 3.896 123.920 120.200 -0.294 0.000 2.343 227 E HA 0.387 4.735 4.350 -0.002 0.000 0.270 227 E C -2.706 173.825 176.600 -0.115 0.000 0.895 227 E CA -2.388 53.824 56.400 -0.313 0.000 0.767 227 E CB 2.506 31.970 29.700 -0.393 0.000 1.248 227 E HN 0.197 nan 8.360 nan 0.000 0.440 228 P HA 0.100 nan 4.420 nan 0.000 0.285 228 P C -0.182 177.109 177.300 -0.015 0.000 1.259 228 P CA -0.044 63.036 63.100 -0.032 0.000 0.794 228 P CB 1.487 33.176 31.700 -0.019 0.000 0.940 229 A N 3.179 126.000 122.820 0.002 0.000 2.019 229 A HA -0.000 4.318 4.320 -0.002 0.000 0.219 229 A C 1.077 178.671 177.584 0.017 0.000 1.164 229 A CA 1.779 53.825 52.037 0.016 0.000 0.644 229 A CB -0.696 18.320 19.000 0.026 0.000 0.805 229 A HN 0.754 nan 8.150 nan 0.000 0.449 230 S N -4.412 111.297 115.700 0.015 0.000 2.656 230 S HA 0.587 5.055 4.470 -0.002 0.000 0.273 230 S C 0.214 174.821 174.600 0.011 0.000 1.168 230 S CA 0.414 58.623 58.200 0.015 0.000 0.817 230 S CB 1.095 64.307 63.200 0.020 0.000 1.146 230 S HN 0.682 nan 8.310 nan 0.000 0.475 231 E N -0.086 120.120 120.200 0.011 0.000 2.502 231 E HA 0.217 4.566 4.350 -0.002 0.000 0.194 231 E C 0.413 177.014 176.600 0.002 0.000 1.062 231 E CA 0.152 56.557 56.400 0.008 0.000 0.867 231 E CB -0.507 nan 29.700 nan 0.000 0.888 231 E HN 0.612 nan 8.360 nan 0.000 0.510 232 K N -0.350 120.051 120.400 0.000 0.000 2.469 232 K HA 0.280 4.598 4.320 -0.002 0.000 0.274 232 K C 1.728 178.311 176.600 -0.028 0.000 0.983 232 K CA 0.395 56.674 56.287 -0.013 0.000 0.974 232 K CB 0.730 33.225 32.500 -0.007 0.000 0.913 232 K HN 0.395 nan 8.250 nan 0.000 0.493 233 E N 3.222 123.392 120.200 -0.049 0.000 2.085 233 E HA -0.241 4.107 4.350 -0.002 0.000 0.194 233 E C 1.646 178.193 176.600 -0.089 0.000 0.994 233 E CA 1.936 58.300 56.400 -0.061 0.000 0.801 233 E CB -0.661 nan 29.700 nan 0.000 0.743 233 E HN 0.819 nan 8.360 nan 0.000 0.453 234 E N 0.600 120.711 120.200 -0.148 0.000 2.204 234 E HA -0.198 4.151 4.350 -0.002 0.000 0.194 234 E C 1.104 177.671 176.600 -0.055 0.000 0.989 234 E CA 1.501 57.756 56.400 -0.243 0.000 0.824 234 E CB -0.193 29.150 29.700 -0.595 0.000 0.756 234 E HN 0.494 nan 8.360 nan 0.000 0.477 235 D N 1.154 121.554 120.400 0.001 0.000 2.162 235 D HA -0.011 4.628 4.640 -0.002 0.000 0.203 235 D C 2.143 178.450 176.300 0.012 0.000 0.967 235 D CA 0.516 54.537 54.000 0.036 0.000 0.840 235 D CB -0.047 40.773 40.800 0.032 0.000 0.972 235 D HN 0.175 nan 8.370 nan 0.000 0.482 236 I N 0.764 121.334 120.570 0.001 0.000 2.208 236 I HA -0.214 3.955 4.170 -0.002 0.000 0.245 236 I C 2.422 178.550 176.117 0.018 0.000 1.097 236 I CA 0.956 62.261 61.300 0.008 0.000 1.363 236 I CB -0.699 37.306 38.000 0.009 0.000 1.051 236 I HN 0.033 nan 8.210 nan 0.000 0.413 237 R N 1.024 121.527 120.500 0.005 0.000 2.075 237 R HA -0.107 4.231 4.340 -0.002 0.000 0.232 237 R C 2.453 178.785 176.300 0.053 0.000 1.126 237 R CA 1.472 57.584 56.100 0.019 0.000 0.963 237 R CB -0.135 30.148 30.300 -0.028 0.000 0.858 237 R HN 0.307 nan 8.270 nan 0.000 0.435 238 A N 0.299 123.147 122.820 0.046 0.000 1.917 238 A HA -0.153 4.166 4.320 -0.002 0.000 0.219 238 A C 2.242 179.829 177.584 0.004 0.000 1.182 238 A CA 1.822 53.884 52.037 0.042 0.000 0.633 238 A CB -0.696 18.323 19.000 0.031 0.000 0.819 238 A HN 0.235 nan 8.150 nan 0.000 0.448 239 V N -0.104 119.802 119.914 -0.013 0.000 2.343 239 V HA -0.286 3.833 4.120 -0.002 0.000 0.247 239 V C 2.652 178.760 176.094 0.023 0.000 1.051 239 V CA 2.309 64.590 62.300 -0.031 0.000 1.036 239 V CB -0.813 31.006 31.823 -0.008 0.000 0.654 239 V HN 0.535 nan 8.190 nan 0.000 0.451 240 R N -1.080 119.467 120.500 0.079 0.000 2.081 240 R HA -0.154 4.185 4.340 -0.002 0.000 0.235 240 R C 2.250 178.619 176.300 0.116 0.000 1.131 240 R CA 1.870 58.048 56.100 0.131 0.000 0.960 240 R CB -0.500 29.874 30.300 0.123 0.000 0.856 240 R HN 0.547 nan 8.270 nan 0.000 0.436 241 F N 1.368 121.296 119.950 -0.036 0.000 2.102 241 F HA -0.219 4.307 4.527 -0.002 0.000 0.298 241 F C 2.180 177.915 175.800 -0.107 0.000 1.105 241 F CA 1.484 59.443 58.000 -0.068 0.000 1.239 241 F CB -0.049 38.876 39.000 -0.125 0.000 0.991 241 F HN -0.125 nan 8.300 nan 0.000 0.474 242 M N -0.382 119.035 119.600 -0.305 0.000 2.117 242 M HA -0.204 4.275 4.480 -0.002 0.000 0.262 242 M C 2.295 178.242 176.300 -0.589 0.000 1.065 242 M CA 1.916 56.785 55.300 -0.717 0.000 1.114 242 M CB -1.899 29.905 32.600 -1.325 0.000 1.361 242 M HN 0.371 nan 8.290 nan 0.000 0.408 243 H N 0.538 119.434 119.070 -0.290 0.000 2.321 243 H HA -0.106 4.449 4.556 -0.002 0.000 0.300 243 H C 2.013 177.267 175.328 -0.124 0.000 1.087 243 H CA 2.139 58.197 56.048 0.017 0.000 1.319 243 H CB -0.045 29.834 29.762 0.195 0.000 1.379 243 H HN 0.441 nan 8.280 nan 0.000 0.501 244 Q N -1.428 118.230 119.800 -0.237 0.000 2.079 244 Q HA -0.114 4.225 4.340 -0.002 0.000 0.200 244 Q C 1.846 177.687 176.000 -0.266 0.000 0.974 244 Q CA 1.430 57.072 55.803 -0.268 0.000 0.840 244 Q CB -0.107 28.571 28.738 -0.100 0.000 0.898 244 Q HN 0.463 nan 8.270 nan 0.000 0.430 245 F N 1.124 120.730 119.950 -0.573 0.000 2.179 245 F HA 0.006 4.532 4.527 -0.002 0.000 0.292 245 F C 1.820 177.419 175.800 -0.335 0.000 1.089 245 F CA 1.011 58.730 58.000 -0.470 0.000 1.295 245 F CB -0.136 38.353 39.000 -0.852 0.000 1.041 245 F HN -0.011 nan 8.300 nan 0.000 0.487 246 N N 0.076 118.364 118.700 -0.687 0.000 2.373 246 N HA -0.044 4.695 4.740 -0.002 0.000 0.181 246 N C -0.238 174.885 175.510 -0.644 0.000 1.082 246 N CA 0.180 52.582 53.050 -1.079 0.000 0.885 246 N CB -0.021 37.984 38.487 -0.803 0.000 0.977 246 N HN 0.224 nan 8.380 nan 0.000 0.462 247 N N -0.138 118.339 118.700 -0.373 0.000 2.725 247 N HA 0.080 4.819 4.740 -0.002 0.000 0.312 247 N C 0.919 176.216 175.510 -0.356 0.000 1.295 247 N CA -0.472 52.422 53.050 -0.260 0.000 0.914 247 N CB -0.273 38.079 38.487 -0.225 0.000 1.177 247 N HN 0.055 nan 8.380 nan 0.000 0.601 248 Y N -0.867 119.363 120.300 -0.117 0.000 2.228 248 Y HA 0.009 4.558 4.550 -0.002 0.000 0.285 248 Y C -1.247 174.388 175.900 -0.441 0.000 1.178 248 Y CA 1.005 58.849 58.100 -0.426 0.000 1.202 248 Y CB -2.251 36.077 38.460 -0.220 0.000 0.974 248 Y HN 0.437 nan 8.280 nan 0.000 0.527 249 P HA -0.183 nan 4.420 nan 0.000 0.218 249 P C 1.872 179.070 177.300 -0.170 0.000 1.148 249 P CA 1.367 64.372 63.100 -0.157 0.000 0.822 249 P CB -0.114 31.452 31.700 -0.223 0.000 0.784 250 L N -1.856 119.218 121.223 -0.247 0.000 2.127 250 L HA -0.143 4.196 4.340 -0.002 0.000 0.211 250 L C 1.677 178.276 176.870 -0.452 0.000 1.089 250 L CA 2.058 56.732 54.840 -0.277 0.000 0.757 250 L CB -0.962 40.867 42.059 -0.384 0.000 0.899 250 L HN -0.105 nan 8.230 nan 0.000 0.434 251 F N -2.320 117.499 119.950 -0.219 0.000 2.653 251 F HA 0.165 4.691 4.527 -0.002 0.000 0.288 251 F C 1.964 177.586 175.800 -0.298 0.000 1.121 251 F CA 0.125 57.993 58.000 -0.219 0.000 1.384 251 F CB -0.201 38.668 39.000 -0.218 0.000 1.115 251 F HN -0.145 nan 8.300 nan 0.000 0.599 252 L N -0.236 120.805 121.223 -0.304 0.000 2.240 252 L HA -0.094 4.245 4.340 -0.002 0.000 0.211 252 L C 1.897 178.521 176.870 -0.411 0.000 1.106 252 L CA 0.835 55.428 54.840 -0.411 0.000 0.793 252 L CB -0.531 41.099 42.059 -0.715 0.000 0.927 252 L HN 0.160 nan 8.230 nan 0.000 0.446 253 N N 0.039 118.616 118.700 -0.205 0.000 2.084 253 N HA -0.122 4.617 4.740 -0.002 0.000 0.190 253 N C -0.939 174.575 175.510 0.007 0.000 1.030 253 N CA 1.387 54.486 53.050 0.082 0.000 0.849 253 N CB -0.555 38.032 38.487 0.167 0.000 1.012 253 N HN 0.068 nan 8.380 nan 0.000 0.423 254 P HA -0.093 nan 4.420 nan 0.000 0.214 254 P C 1.192 178.438 177.300 -0.090 0.000 1.163 254 P CA 1.148 64.146 63.100 -0.170 0.000 0.883 254 P CB 0.083 31.594 31.700 -0.315 0.000 0.788 255 I N -2.902 117.603 120.570 -0.108 0.000 2.252 255 I HA -0.252 3.917 4.170 -0.002 0.000 0.245 255 I C 2.024 178.000 176.117 -0.235 0.000 1.102 255 I CA 1.633 62.827 61.300 -0.177 0.000 1.385 255 I CB -0.431 37.424 38.000 -0.241 0.000 1.064 255 I HN -0.050 nan 8.210 nan 0.000 0.414 256 Y N 0.025 120.317 120.300 -0.013 0.000 2.476 256 Y HA 0.112 4.661 4.550 -0.002 0.000 0.283 256 Y C 2.161 178.122 175.900 0.103 0.000 1.109 256 Y CA 0.573 58.716 58.100 0.072 0.000 1.246 256 Y CB 0.163 38.720 38.460 0.162 0.000 1.068 256 Y HN -0.038 nan 8.280 nan 0.000 0.552 257 R N -1.399 119.234 120.500 0.223 0.000 2.446 257 R HA 0.289 4.627 4.340 -0.002 0.000 0.254 257 R C 1.167 177.521 176.300 0.090 0.000 0.918 257 R CA 0.595 56.798 56.100 0.171 0.000 1.069 257 R CB 0.833 31.257 30.300 0.207 0.000 1.194 257 R HN 0.251 nan 8.270 nan 0.000 0.534 258 G N 1.828 110.655 108.800 0.045 0.000 2.143 258 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.248 258 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.248 258 G C -0.382 174.522 174.900 0.008 0.000 0.991 258 G CA 0.687 45.794 45.100 0.012 0.000 0.689 258 G HN 0.375 nan 8.290 nan 0.000 0.522 259 D N -1.908 118.494 120.400 0.003 0.000 2.622 259 D HA 0.496 5.135 4.640 -0.002 0.000 0.255 259 D C -0.113 176.156 176.300 -0.051 0.000 1.246 259 D CA -0.674 53.339 54.000 0.020 0.000 0.795 259 D CB 0.697 41.568 40.800 0.118 0.000 1.369 259 D HN -0.046 nan 8.370 nan 0.000 0.425 260 Y N 0.580 120.948 120.300 0.114 0.000 2.511 260 Y HA 0.228 4.777 4.550 -0.002 0.000 0.347 260 Y C -1.368 174.561 175.900 0.048 0.000 1.257 260 Y CA -0.802 57.314 58.100 0.027 0.000 1.469 260 Y CB -0.274 38.153 38.460 -0.055 0.000 1.353 260 Y HN 0.105 nan 8.280 nan 0.000 0.617 261 P HA -0.039 nan 4.420 nan 0.000 0.269 261 P C 0.633 178.016 177.300 0.137 0.000 1.215 261 P CA -0.023 63.166 63.100 0.149 0.000 0.780 261 P CB 0.656 32.419 31.700 0.104 0.000 0.898 262 E N 1.369 121.640 120.200 0.118 0.000 2.070 262 E HA -0.190 4.159 4.350 -0.002 0.000 0.197 262 E C 1.514 178.178 176.600 0.107 0.000 1.004 262 E CA 1.397 57.858 56.400 0.101 0.000 0.805 262 E CB -0.244 29.508 29.700 0.086 0.000 0.744 262 E HN 0.370 nan 8.360 nan 0.000 0.451 263 L N 0.254 121.557 121.223 0.133 0.000 2.217 263 L HA -0.125 4.214 4.340 -0.002 0.000 0.211 263 L C 2.500 179.533 176.870 0.271 0.000 1.107 263 L CA 0.285 55.245 54.840 0.200 0.000 0.783 263 L CB -0.155 42.063 42.059 0.266 0.000 0.919 263 L HN 0.090 nan 8.230 nan 0.000 0.442 264 V N 0.226 120.253 119.914 0.189 0.000 2.343 264 V HA -0.282 3.837 4.120 -0.002 0.000 0.247 264 V C 2.396 178.525 176.094 0.058 0.000 1.051 264 V CA 1.592 63.998 62.300 0.177 0.000 1.036 264 V CB -0.309 31.588 31.823 0.124 0.000 0.654 264 V HN 0.345 nan 8.190 nan 0.000 0.451 265 L N -0.455 120.782 121.223 0.023 0.000 2.046 265 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 265 L C 2.593 179.416 176.870 -0.079 0.000 1.077 265 L CA 1.610 56.410 54.840 -0.067 0.000 0.747 265 L CB -0.622 41.448 42.059 0.018 0.000 0.896 265 L HN 0.389 nan 8.230 nan 0.000 0.432 266 E N -0.388 119.816 120.200 0.006 0.000 2.097 266 E HA -0.283 4.065 4.350 -0.002 0.000 0.196 266 E C 1.990 178.571 176.600 -0.033 0.000 1.000 266 E CA 1.752 58.146 56.400 -0.009 0.000 0.804 266 E CB -0.165 29.555 29.700 0.032 0.000 0.740 266 E HN 0.404 nan 8.360 nan 0.000 0.454 267 F N 0.244 120.106 119.950 -0.148 0.000 2.187 267 F HA 0.067 4.593 4.527 -0.002 0.000 0.295 267 F C 1.742 177.331 175.800 -0.352 0.000 1.091 267 F CA 1.457 59.332 58.000 -0.209 0.000 1.308 267 F CB 0.079 39.009 39.000 -0.117 0.000 1.030 267 F HN -0.095 nan 8.300 nan 0.000 0.487 268 A N -0.219 122.224 122.820 -0.628 0.000 2.545 268 A HA 0.248 4.567 4.320 -0.002 0.000 0.263 268 A C 1.982 178.979 177.584 -0.979 0.000 1.202 268 A CA -0.010 51.351 52.037 -1.127 0.000 0.959 268 A CB -0.614 17.471 19.000 -1.526 0.000 1.124 268 A HN 0.340 nan 8.150 nan 0.000 0.543 269 R N 0.827 120.936 120.500 -0.651 0.000 2.103 269 R HA -0.254 4.085 4.340 -0.002 0.000 0.242 269 R C 1.846 177.828 176.300 -0.530 0.000 1.142 269 R CA 2.206 58.016 56.100 -0.483 0.000 0.960 269 R CB -0.143 29.996 30.300 -0.268 0.000 0.858 269 R HN 0.412 nan 8.270 nan 0.000 0.439 270 E N -0.198 119.573 120.200 -0.714 0.000 2.219 270 E HA -0.213 4.135 4.350 -0.002 0.000 0.198 270 E C 1.080 177.281 176.600 -0.665 0.000 0.998 270 E CA 1.628 57.616 56.400 -0.687 0.000 0.818 270 E CB -0.225 28.964 29.700 -0.851 0.000 0.741 270 E HN 0.582 nan 8.360 nan 0.000 0.477 271 Y N -0.501 119.411 120.300 -0.647 0.000 2.510 271 Y HA 0.302 4.851 4.550 -0.002 0.000 0.273 271 Y C 0.752 176.436 175.900 -0.361 0.000 1.119 271 Y CA -0.257 57.413 58.100 -0.717 0.000 1.286 271 Y CB -0.134 37.787 38.460 -0.897 0.000 1.061 271 Y HN -0.073 nan 8.280 nan 0.000 0.542 272 L N 1.946 122.991 121.223 -0.296 0.000 2.464 272 L HA 0.214 4.553 4.340 -0.002 0.000 0.264 272 L C -2.006 174.822 176.870 -0.070 0.000 1.199 272 L CA -1.981 52.721 54.840 -0.230 0.000 0.818 272 L CB 0.125 41.869 42.059 -0.525 0.000 1.102 272 L HN -0.115 nan 8.230 nan 0.000 0.473 273 P HA 0.000 nan 4.420 nan 0.000 0.269 273 P C 0.522 177.873 177.300 0.084 0.000 1.209 273 P CA -0.240 62.884 63.100 0.039 0.000 0.776 273 P CB 0.573 32.293 31.700 0.034 0.000 0.876 274 E N 1.474 121.710 120.200 0.060 0.000 2.065 274 E HA -0.274 4.075 4.350 -0.002 0.000 0.201 274 E C 0.518 177.137 176.600 0.031 0.000 1.016 274 E CA 1.999 58.429 56.400 0.049 0.000 0.818 274 E CB -1.852 27.859 29.700 0.018 0.000 0.749 274 E HN 0.637 nan 8.360 nan 0.000 0.453 275 N N 0.790 119.489 118.700 -0.002 0.000 2.378 275 N HA 0.207 4.946 4.740 -0.002 0.000 0.243 275 N C 0.910 176.343 175.510 -0.128 0.000 1.137 275 N CA 0.308 53.310 53.050 -0.080 0.000 0.862 275 N CB -0.073 38.388 38.487 -0.044 0.000 1.116 275 N HN 0.585 nan 8.380 nan 0.000 0.499 276 Y N 0.460 120.710 120.300 -0.083 0.000 2.193 276 Y HA -0.218 4.331 4.550 -0.002 0.000 0.285 276 Y C 1.976 177.898 175.900 0.037 0.000 1.166 276 Y CA 1.174 59.166 58.100 -0.180 0.000 1.181 276 Y CB -0.197 37.976 38.460 -0.479 0.000 0.976 276 Y HN -0.058 nan 8.280 nan 0.000 0.520 277 K N 0.397 120.125 120.400 -1.119 0.000 2.283 277 K HA -0.159 4.160 4.320 -0.002 0.000 0.202 277 K C 1.216 177.692 176.600 -0.207 0.000 1.048 277 K CA 1.294 57.184 56.287 -0.663 0.000 0.948 277 K CB -0.201 31.885 32.500 -0.689 0.000 0.742 277 K HN 0.342 nan 8.250 nan 0.000 0.458 278 D N 1.291 121.599 120.400 -0.153 0.000 2.271 278 D HA -0.164 4.475 4.640 -0.002 0.000 0.207 278 D C 0.850 177.156 176.300 0.010 0.000 0.983 278 D CA 1.087 55.056 54.000 -0.052 0.000 0.878 278 D CB -0.036 40.746 40.800 -0.031 0.000 0.920 278 D HN 0.275 nan 8.370 nan 0.000 0.479 279 D N -0.768 119.682 120.400 0.082 0.000 2.350 279 D HA 0.016 4.654 4.640 -0.002 0.000 0.213 279 D C 1.957 178.294 176.300 0.062 0.000 1.031 279 D CA -0.020 54.041 54.000 0.100 0.000 0.861 279 D CB 0.157 41.074 40.800 0.194 0.000 0.926 279 D HN 0.159 nan 8.370 nan 0.000 0.520 280 M N 0.414 120.048 119.600 0.056 0.000 2.175 280 M HA -0.108 4.370 4.480 -0.002 0.000 0.264 280 M C 2.289 178.589 176.300 0.001 0.000 1.063 280 M CA 0.767 56.083 55.300 0.026 0.000 1.119 280 M CB -0.839 31.769 32.600 0.014 0.000 1.377 280 M HN -0.051 nan 8.290 nan 0.000 0.415 281 S N 0.467 116.166 115.700 -0.002 0.000 2.370 281 S HA -0.188 4.280 4.470 -0.002 0.000 0.226 281 S C 1.630 176.225 174.600 -0.009 0.000 1.033 281 S CA 1.771 59.967 58.200 -0.006 0.000 1.011 281 S CB 0.003 63.199 63.200 -0.006 0.000 0.852 281 S HN 0.493 nan 8.310 nan 0.000 0.457 282 E N 0.930 121.126 120.200 -0.007 0.000 2.107 282 E HA 0.103 4.452 4.350 -0.002 0.000 0.191 282 E C 1.898 178.488 176.600 -0.017 0.000 0.982 282 E CA 0.995 57.387 56.400 -0.013 0.000 0.809 282 E CB -0.301 29.392 29.700 -0.010 0.000 0.756 282 E HN 0.574 nan 8.360 nan 0.000 0.459 283 I N 1.245 121.808 120.570 -0.012 0.000 2.567 283 I HA -0.263 3.906 4.170 -0.002 0.000 0.257 283 I C 1.729 177.842 176.117 -0.008 0.000 1.184 283 I CA 1.091 62.390 61.300 -0.002 0.000 1.451 283 I CB -0.165 37.825 38.000 -0.016 0.000 1.089 283 I HN 0.136 nan 8.210 nan 0.000 0.441 284 Q N 0.658 120.441 119.800 -0.029 0.000 2.415 284 Q HA -0.057 4.281 4.340 -0.002 0.000 0.206 284 Q C 0.352 176.316 176.000 -0.061 0.000 0.946 284 Q CA -0.060 55.711 55.803 -0.054 0.000 0.951 284 Q CB -0.129 28.590 28.738 -0.033 0.000 1.026 284 Q HN 0.309 nan 8.270 nan 0.000 0.510 285 E N 2.033 122.204 120.200 -0.048 0.000 2.820 285 E HA -0.110 4.239 4.350 -0.002 0.000 0.251 285 E C -0.544 176.015 176.600 -0.068 0.000 0.944 285 E CA 0.379 56.744 56.400 -0.057 0.000 0.955 285 E CB 0.399 30.051 29.700 -0.080 0.000 0.904 285 E HN -0.180 nan 8.360 nan 0.000 0.513 286 K N 5.628 125.997 120.400 -0.053 0.000 2.451 286 K HA 0.164 4.483 4.320 -0.002 0.000 0.280 286 K C 0.253 176.828 176.600 -0.041 0.000 1.020 286 K CA 0.139 56.397 56.287 -0.048 0.000 1.008 286 K CB -0.638 31.861 32.500 -0.001 0.000 0.917 286 K HN 0.516 nan 8.250 nan 0.000 0.478 287 I N -0.029 120.511 120.570 -0.050 0.000 2.822 287 I HA 0.518 4.687 4.170 -0.002 0.000 0.312 287 I C 0.388 176.524 176.117 0.031 0.000 1.011 287 I CA -0.701 60.578 61.300 -0.036 0.000 1.105 287 I CB 2.072 40.041 38.000 -0.052 0.000 1.291 287 I HN 0.531 nan 8.210 nan 0.000 0.474 288 D N 2.339 122.756 120.400 0.028 0.000 2.301 288 D HA 0.158 4.797 4.640 -0.002 0.000 0.206 288 D C -0.107 176.386 176.300 0.322 0.000 0.979 288 D CA 1.304 55.412 54.000 0.180 0.000 0.874 288 D CB 0.436 41.390 40.800 0.256 0.000 0.968 288 D HN 0.558 nan 8.370 nan 0.000 0.510 289 F N -1.343 118.706 119.950 0.166 0.000 2.713 289 F HA 0.572 5.098 4.527 -0.002 0.000 0.311 289 F C -1.504 174.414 175.800 0.196 0.000 1.141 289 F CA -1.388 56.741 58.000 0.215 0.000 0.939 289 F CB 1.139 40.346 39.000 0.344 0.000 1.325 289 F HN -0.403 nan 8.300 nan 0.000 0.453 290 V N 1.639 121.792 119.914 0.398 0.000 2.459 290 V HA 0.775 4.893 4.120 -0.002 0.000 0.295 290 V C 0.218 176.565 176.094 0.421 0.000 1.029 290 V CA -0.436 62.026 62.300 0.270 0.000 0.874 290 V CB 1.495 33.482 31.823 0.274 0.000 0.985 290 V HN 1.154 nan 8.190 nan 0.000 0.438 291 G N 4.921 113.883 108.800 0.269 0.000 2.343 291 G HA2 0.669 4.628 3.960 -0.002 0.000 0.319 291 G HA3 0.669 4.628 3.960 -0.002 0.000 0.319 291 G C -0.961 174.057 174.900 0.197 0.000 1.126 291 G CA -0.478 44.796 45.100 0.290 0.000 0.889 291 G HN 0.583 nan 8.290 nan 0.000 0.457 292 L N 2.474 123.849 121.223 0.254 0.000 2.322 292 L HA 0.416 4.755 4.340 -0.002 0.000 0.281 292 L C -0.582 176.438 176.870 0.250 0.000 1.014 292 L CA -1.208 53.805 54.840 0.288 0.000 0.815 292 L CB 1.876 44.126 42.059 0.319 0.000 1.247 292 L HN 0.348 nan 8.230 nan 0.000 0.421 293 N N 1.891 120.737 118.700 0.243 0.000 2.456 293 N HA 0.511 5.250 4.740 -0.002 0.000 0.296 293 N C -1.397 174.291 175.510 0.296 0.000 1.102 293 N CA -0.312 52.860 53.050 0.205 0.000 0.924 293 N CB 1.847 40.453 38.487 0.198 0.000 1.186 293 N HN 0.452 nan 8.380 nan 0.000 0.492 294 Y N 0.979 121.307 120.300 0.047 0.000 2.436 294 Y HA 0.314 4.863 4.550 -0.002 0.000 0.327 294 Y C -1.206 174.677 175.900 -0.028 0.000 1.138 294 Y CA -0.511 57.667 58.100 0.130 0.000 1.042 294 Y CB 0.625 39.208 38.460 0.205 0.000 1.302 294 Y HN 0.599 nan 8.280 nan 0.000 0.439 295 Y N 1.752 121.638 120.300 -0.691 0.000 2.550 295 Y HA 0.322 4.871 4.550 -0.002 0.000 0.275 295 Y C 0.440 176.147 175.900 -0.322 0.000 1.148 295 Y CA 0.463 58.407 58.100 -0.260 0.000 1.200 295 Y CB 1.061 39.481 38.460 -0.066 0.000 1.299 295 Y HN 0.517 nan 8.280 nan 0.000 0.509 296 S N -0.577 114.786 115.700 -0.560 0.000 2.579 296 S HA 0.805 5.274 4.470 -0.002 0.000 0.272 296 S C -0.438 173.962 174.600 -0.334 0.000 1.141 296 S CA -0.489 57.552 58.200 -0.265 0.000 0.843 296 S CB 1.849 64.890 63.200 -0.266 0.000 1.122 296 S HN 0.260 nan 8.310 nan 0.000 0.468 297 G N 0.442 109.075 108.800 -0.278 0.000 2.454 297 G HA2 0.712 4.671 3.960 -0.002 0.000 0.329 297 G HA3 0.712 4.671 3.960 -0.002 0.000 0.329 297 G C -1.359 173.138 174.900 -0.671 0.000 1.177 297 G CA -0.625 44.318 45.100 -0.262 0.000 0.951 297 G HN 0.738 nan 8.290 nan 0.000 0.485 298 H N 0.474 119.522 119.070 -0.036 0.000 2.856 298 H HA 0.282 4.837 4.556 -0.002 0.000 0.355 298 H C -1.231 174.169 175.328 0.120 0.000 1.079 298 H CA -0.604 55.537 56.048 0.154 0.000 1.240 298 H CB 2.423 32.444 29.762 0.430 0.000 1.701 298 H HN 0.373 nan 8.280 nan 0.000 0.527 299 L N 3.957 125.318 121.223 0.230 0.000 2.305 299 L HA 0.377 4.716 4.340 -0.002 0.000 0.281 299 L C -0.208 176.740 176.870 0.131 0.000 1.085 299 L CA -0.400 54.513 54.840 0.122 0.000 0.813 299 L CB 0.853 42.963 42.059 0.086 0.000 1.157 299 L HN 0.492 nan 8.230 nan 0.000 0.436 300 V N 2.218 122.151 119.914 0.032 0.000 2.925 300 V HA 0.845 4.963 4.120 -0.002 0.000 0.311 300 V C -1.049 175.016 176.094 -0.048 0.000 1.104 300 V CA -0.854 61.401 62.300 -0.076 0.000 0.954 300 V CB 1.835 33.530 31.823 -0.213 0.000 1.022 300 V HN 0.885 nan 8.190 nan 0.000 0.427 301 K N 2.804 123.168 120.400 -0.061 0.000 2.508 301 K HA 0.652 4.970 4.320 -0.002 0.000 0.260 301 K C -1.180 175.420 176.600 0.000 0.000 0.949 301 K CA -0.735 55.550 56.287 -0.002 0.000 0.834 301 K CB 2.374 34.883 32.500 0.014 0.000 1.365 301 K HN 0.714 nan 8.250 nan 0.000 0.437 302 F N 2.505 122.409 119.950 -0.076 0.000 2.578 302 F HA 0.186 4.712 4.527 -0.002 0.000 0.376 302 F C -0.425 175.333 175.800 -0.071 0.000 1.085 302 F CA 0.608 58.557 58.000 -0.086 0.000 1.260 302 F CB 0.707 39.664 39.000 -0.072 0.000 1.095 302 F HN 0.691 nan 8.300 nan 0.000 0.573 303 D N 8.459 128.301 120.400 -0.930 0.000 2.323 303 D HA 0.223 4.862 4.640 -0.002 0.000 0.242 303 D C -3.021 172.786 176.300 -0.823 0.000 1.347 303 D CA -1.917 51.666 54.000 -0.694 0.000 0.988 303 D CB 1.677 42.284 40.800 -0.322 0.000 1.314 303 D HN 0.185 nan 8.370 nan 0.000 0.564 304 P HA 0.306 nan 4.420 nan 0.000 0.274 304 P C -0.463 176.694 177.300 -0.238 0.000 1.291 304 P CA 0.301 63.129 63.100 -0.454 0.000 0.815 304 P CB 1.290 32.868 31.700 -0.203 0.000 0.897 305 D N 0.615 120.904 120.400 -0.185 0.000 4.133 305 D HA -0.061 4.578 4.640 -0.002 0.000 0.140 305 D C 0.292 176.532 176.300 -0.101 0.000 0.430 305 D CA 0.679 54.612 54.000 -0.112 0.000 0.643 305 D CB -1.328 39.412 40.800 -0.100 0.000 1.615 305 D HN 0.458 nan 8.370 nan 0.000 0.305 306 A N 1.141 123.871 122.820 -0.150 0.000 2.354 306 A HA 0.601 4.920 4.320 -0.002 0.000 0.269 306 A C -2.431 175.093 177.584 -0.101 0.000 1.109 306 A CA -0.793 51.177 52.037 -0.112 0.000 0.800 306 A CB 0.200 19.115 19.000 -0.141 0.000 1.045 306 A HN -0.093 nan 8.150 nan 0.000 0.489 307 P HA 0.308 nan 4.420 nan 0.000 0.267 307 P C 0.582 177.819 177.300 -0.105 0.000 1.205 307 P CA 1.439 64.540 63.100 0.000 0.000 0.765 307 P CB 1.007 32.755 31.700 0.081 0.000 0.828 308 A N 2.173 124.884 122.820 -0.181 0.000 3.396 308 A HA -0.288 4.030 4.320 -0.002 0.000 0.267 308 A C 1.006 178.261 177.584 -0.549 0.000 1.139 308 A CA 1.562 53.226 52.037 -0.623 0.000 1.115 308 A CB -2.578 15.837 19.000 -0.974 0.000 1.133 308 A HN 0.436 nan 8.150 nan 0.000 0.920 309 K N -3.778 116.418 120.400 -0.340 0.000 3.339 309 K HA -0.158 4.161 4.320 -0.002 0.000 0.299 309 K C 0.003 176.367 176.600 -0.394 0.000 1.270 309 K CA 1.284 57.343 56.287 -0.380 0.000 0.875 309 K CB -2.790 29.552 32.500 -0.263 0.000 1.298 309 K HN 1.947 nan 8.250 nan 0.000 0.485 310 V N -0.024 119.706 119.914 -0.306 0.000 2.789 310 V HA 0.735 4.854 4.120 -0.002 0.000 0.311 310 V C 0.010 175.986 176.094 -0.198 0.000 1.073 310 V CA -0.742 61.411 62.300 -0.245 0.000 0.921 310 V CB 2.517 34.205 31.823 -0.225 0.000 1.009 310 V HN 0.300 nan 8.190 nan 0.000 0.426 311 S N 2.572 118.163 115.700 -0.181 0.000 2.542 311 S HA 0.764 5.232 4.470 -0.002 0.000 0.293 311 S C -0.925 173.612 174.600 -0.105 0.000 1.089 311 S CA -0.436 57.716 58.200 -0.079 0.000 0.961 311 S CB 1.524 64.707 63.200 -0.028 0.000 1.062 311 S HN 0.423 nan 8.310 nan 0.000 0.483 312 F N 1.372 121.338 119.950 0.027 0.000 2.389 312 F HA 0.451 4.977 4.527 -0.002 0.000 0.337 312 F C 0.241 176.078 175.800 0.062 0.000 1.112 312 F CA -0.445 57.596 58.000 0.069 0.000 1.192 312 F CB 0.777 39.830 39.000 0.088 0.000 1.185 312 F HN 0.128 nan 8.300 nan 0.000 0.552 313 V N 2.766 122.831 119.914 0.251 0.000 2.409 313 V HA 0.192 4.311 4.120 -0.002 0.000 0.291 313 V C -0.074 176.123 176.094 0.172 0.000 1.020 313 V CA -1.184 61.215 62.300 0.165 0.000 0.848 313 V CB 1.315 33.199 31.823 0.101 0.000 0.990 313 V HN 0.657 nan 8.190 nan 0.000 0.430 314 E N 4.322 124.608 120.200 0.143 0.000 2.452 314 E HA 0.186 4.535 4.350 -0.002 0.000 0.261 314 E C -0.297 176.363 176.600 0.100 0.000 0.987 314 E CA 0.165 56.639 56.400 0.123 0.000 0.926 314 E CB 0.902 30.659 29.700 0.096 0.000 0.934 314 E HN 0.501 nan 8.360 nan 0.000 0.452 315 R N 1.789 122.347 120.500 0.097 0.000 2.832 315 R HA 0.209 4.548 4.340 -0.002 0.000 0.271 315 R C -0.743 175.602 176.300 0.075 0.000 0.996 315 R CA -0.890 55.258 56.100 0.079 0.000 0.977 315 R CB 0.920 31.265 30.300 0.074 0.000 1.168 315 R HN 0.322 nan 8.270 nan 0.000 0.482 316 D N 2.081 122.519 120.400 0.065 0.000 2.801 316 D HA 0.170 4.809 4.640 -0.002 0.000 0.232 316 D C -0.426 175.914 176.300 0.067 0.000 1.128 316 D CA 0.459 54.496 54.000 0.062 0.000 1.003 316 D CB -0.131 40.700 40.800 0.052 0.000 1.110 316 D HN 0.153 nan 8.370 nan 0.000 0.477 317 L N 0.575 121.846 121.223 0.080 0.000 2.303 317 L HA 0.502 4.841 4.340 -0.002 0.000 0.266 317 L C -2.042 174.892 176.870 0.107 0.000 1.011 317 L CA -2.343 52.551 54.840 0.091 0.000 0.818 317 L CB 1.507 43.625 42.059 0.099 0.000 1.326 317 L HN -0.122 nan 8.230 nan 0.000 0.435 318 P HA 0.146 nan 4.420 nan 0.000 0.265 318 P C -1.337 176.074 177.300 0.185 0.000 1.193 318 P CA 0.089 63.279 63.100 0.149 0.000 0.765 318 P CB 0.422 32.220 31.700 0.164 0.000 0.823 319 K N 0.459 120.969 120.400 0.182 0.000 2.443 319 K HA 0.536 4.855 4.320 -0.002 0.000 0.251 319 K C 0.300 176.986 176.600 0.143 0.000 0.972 319 K CA -0.791 55.594 56.287 0.163 0.000 0.833 319 K CB 1.822 34.387 32.500 0.108 0.000 1.317 319 K HN 0.445 nan 8.250 nan 0.000 0.441 320 T N -2.294 112.249 114.554 -0.017 0.000 2.852 320 T HA 0.334 4.683 4.350 -0.002 0.000 0.281 320 T C 1.208 175.695 174.700 -0.354 0.000 0.993 320 T CA -0.292 61.581 62.100 -0.378 0.000 0.933 320 T CB 1.124 69.572 68.868 -0.701 0.000 1.187 320 T HN 0.552 nan 8.240 nan 0.000 0.559 321 A N 0.100 122.611 122.820 -0.516 0.000 2.172 321 A HA 0.074 4.393 4.320 -0.002 0.000 0.216 321 A C 2.133 179.468 177.584 -0.414 0.000 1.154 321 A CA 0.712 52.546 52.037 -0.339 0.000 0.701 321 A CB -0.898 17.926 19.000 -0.293 0.000 0.789 321 A HN 0.749 nan 8.150 nan 0.000 0.465 322 M N -1.589 117.615 119.600 -0.660 0.000 2.562 322 M HA 0.111 4.590 4.480 -0.002 0.000 0.257 322 M C 1.605 177.583 176.300 -0.536 0.000 1.099 322 M CA 0.997 55.797 55.300 -0.833 0.000 1.099 322 M CB -1.118 30.297 32.600 -1.975 0.000 1.427 322 M HN 0.759 nan 8.290 nan 0.000 0.489 323 G N -0.282 108.340 108.800 -0.296 0.000 2.159 323 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.256 323 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.256 323 G C -0.480 174.502 174.900 0.138 0.000 0.977 323 G CA -0.225 44.843 45.100 -0.053 0.000 0.652 323 G HN 0.421 nan 8.290 nan 0.000 0.531 324 W N 1.850 123.151 121.300 0.002 0.000 2.287 324 W HA 0.575 5.234 4.660 -0.002 0.000 0.313 324 W C 0.664 177.210 176.519 0.045 0.000 1.267 324 W CA -1.567 55.793 57.345 0.025 0.000 1.201 324 W CB 0.060 29.544 29.460 0.039 0.000 1.196 324 W HN 0.248 nan 8.180 nan 0.000 0.536 325 E N 2.377 122.717 120.200 0.234 0.000 2.414 325 E HA 0.085 4.434 4.350 -0.002 0.000 0.263 325 E C -0.159 176.585 176.600 0.240 0.000 1.000 325 E CA 0.065 56.570 56.400 0.176 0.000 0.914 325 E CB 0.727 30.480 29.700 0.087 0.000 0.948 325 E HN 0.229 nan 8.360 nan 0.000 0.444 326 I N 3.590 124.332 120.570 0.287 0.000 2.301 326 I HA 0.095 4.264 4.170 -0.002 0.000 0.292 326 I C -0.597 175.682 176.117 0.269 0.000 1.046 326 I CA -0.431 61.098 61.300 0.381 0.000 1.282 326 I CB 0.702 38.963 38.000 0.435 0.000 1.409 326 I HN 0.199 nan 8.210 nan 0.000 0.484 327 V N 8.651 128.749 119.914 0.307 0.000 2.454 327 V HA 0.203 4.322 4.120 -0.002 0.000 0.267 327 V C -1.918 174.294 176.094 0.197 0.000 0.993 327 V CA -0.877 61.570 62.300 0.246 0.000 0.836 327 V CB 1.151 33.154 31.823 0.300 0.000 1.055 327 V HN 0.555 nan 8.190 nan 0.000 0.452 328 P HA -0.075 nan 4.420 nan 0.000 0.222 328 P C 1.551 178.710 177.300 -0.235 0.000 1.153 328 P CA 0.706 63.489 63.100 -0.528 0.000 0.798 328 P CB 0.334 31.634 31.700 -0.668 0.000 0.796 329 E N 0.109 120.254 120.200 -0.093 0.000 2.333 329 E HA -0.103 4.246 4.350 -0.002 0.000 0.198 329 E C 1.909 178.407 176.600 -0.170 0.000 1.007 329 E CA 1.499 57.861 56.400 -0.063 0.000 0.845 329 E CB -1.483 28.211 29.700 -0.009 0.000 0.766 329 E HN 0.202 nan 8.360 nan 0.000 0.507 330 G N 1.620 110.281 108.800 -0.231 0.000 2.471 330 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.219 330 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.219 330 G C 1.569 176.065 174.900 -0.674 0.000 1.125 330 G CA 0.447 45.239 45.100 -0.513 0.000 0.775 330 G HN 0.331 nan 8.290 nan 0.000 0.548 331 I N -0.935 119.212 120.570 -0.706 0.000 2.406 331 I HA -0.025 4.143 4.170 -0.002 0.000 0.249 331 I C 2.356 178.405 176.117 -0.113 0.000 1.122 331 I CA 0.725 61.713 61.300 -0.520 0.000 1.431 331 I CB -0.004 37.936 38.000 -0.101 0.000 1.087 331 I HN 0.328 nan 8.210 nan 0.000 0.424 332 Y N 0.293 120.501 120.300 -0.152 0.000 2.128 332 Y HA -0.353 4.196 4.550 -0.002 0.000 0.284 332 Y C 2.279 178.126 175.900 -0.089 0.000 1.154 332 Y CA 2.199 60.247 58.100 -0.086 0.000 1.149 332 Y CB -0.680 37.738 38.460 -0.070 0.000 0.976 332 Y HN 0.354 nan 8.280 nan 0.000 0.505 333 W N 0.643 121.720 121.300 -0.372 0.000 2.333 333 W HA -0.279 4.379 4.660 -0.002 0.000 0.316 333 W C 2.228 178.578 176.519 -0.282 0.000 1.215 333 W CA 2.361 59.442 57.345 -0.441 0.000 1.278 333 W CB -0.634 28.432 29.460 -0.656 0.000 1.154 333 W HN 0.237 nan 8.180 nan 0.000 0.486 334 I N 0.334 120.963 120.570 0.099 0.000 2.286 334 I HA -0.262 3.906 4.170 -0.002 0.000 0.248 334 I C 2.300 178.397 176.117 -0.032 0.000 1.115 334 I CA 1.609 63.013 61.300 0.175 0.000 1.392 334 I CB -0.607 37.625 38.000 0.387 0.000 1.065 334 I HN 0.026 nan 8.210 nan 0.000 0.418 335 L N -0.136 121.020 121.223 -0.113 0.000 2.027 335 L HA -0.202 4.137 4.340 -0.002 0.000 0.206 335 L C 2.569 179.286 176.870 -0.256 0.000 1.074 335 L CA 1.180 55.945 54.840 -0.126 0.000 0.745 335 L CB -0.711 41.303 42.059 -0.074 0.000 0.898 335 L HN 0.101 nan 8.230 nan 0.000 0.433 336 K N 0.169 120.303 120.400 -0.443 0.000 2.057 336 K HA -0.217 4.102 4.320 -0.002 0.000 0.207 336 K C 2.152 178.481 176.600 -0.451 0.000 1.049 336 K CA 1.293 57.277 56.287 -0.504 0.000 0.931 336 K CB -0.167 31.877 32.500 -0.761 0.000 0.714 336 K HN 0.035 nan 8.250 nan 0.000 0.440 337 K N 1.153 121.207 120.400 -0.576 0.000 2.097 337 K HA -0.061 4.257 4.320 -0.002 0.000 0.205 337 K C 1.945 178.440 176.600 -0.174 0.000 1.050 337 K CA 0.713 56.691 56.287 -0.515 0.000 0.938 337 K CB -0.473 31.468 32.500 -0.932 0.000 0.718 337 K HN -0.078 nan 8.250 nan 0.000 0.442 338 V N 0.813 120.613 119.914 -0.190 0.000 2.427 338 V HA -0.213 3.906 4.120 -0.002 0.000 0.248 338 V C 2.244 178.208 176.094 -0.217 0.000 1.051 338 V CA 2.103 64.188 62.300 -0.359 0.000 1.048 338 V CB -0.305 31.131 31.823 -0.645 0.000 0.666 338 V HN 0.448 nan 8.190 nan 0.000 0.456 339 K N -0.300 119.979 120.400 -0.202 0.000 2.026 339 K HA -0.257 4.062 4.320 -0.002 0.000 0.208 339 K C 2.025 178.519 176.600 -0.176 0.000 1.048 339 K CA 2.174 58.359 56.287 -0.169 0.000 0.929 339 K CB -0.202 32.201 32.500 -0.162 0.000 0.713 339 K HN 0.470 nan 8.250 nan 0.000 0.439 340 E N 0.695 120.776 120.200 -0.198 0.000 2.038 340 E HA -0.185 4.164 4.350 -0.002 0.000 0.195 340 E C 1.850 178.320 176.600 -0.216 0.000 1.000 340 E CA 1.985 58.270 56.400 -0.191 0.000 0.803 340 E CB 0.074 29.649 29.700 -0.208 0.000 0.750 340 E HN 0.404 nan 8.360 nan 0.000 0.448 341 E N -1.586 118.460 120.200 -0.257 0.000 2.076 341 E HA -0.100 4.249 4.350 -0.002 0.000 0.190 341 E C 1.087 177.227 176.600 -0.767 0.000 0.979 341 E CA 0.907 57.018 56.400 -0.483 0.000 0.807 341 E CB 0.144 29.573 29.700 -0.450 0.000 0.761 341 E HN 0.357 nan 8.360 nan 0.000 0.454 342 Y N -1.003 119.189 120.300 -0.181 0.000 2.448 342 Y HA 0.201 4.749 4.550 -0.002 0.000 0.257 342 Y C 0.257 175.860 175.900 -0.496 0.000 1.089 342 Y CA -0.481 57.383 58.100 -0.392 0.000 1.245 342 Y CB 0.415 38.590 38.460 -0.476 0.000 1.282 342 Y HN -0.122 nan 8.280 nan 0.000 0.529 343 N N 1.390 119.967 118.700 -0.205 0.000 2.699 343 N HA -0.133 4.606 4.740 -0.002 0.000 0.256 343 N C -2.832 172.586 175.510 -0.153 0.000 0.993 343 N CA 0.146 53.098 53.050 -0.162 0.000 0.759 343 N CB -0.412 37.998 38.487 -0.129 0.000 0.906 343 N HN 0.149 nan 8.380 nan 0.000 0.541 344 P HA 0.075 nan 4.420 nan 0.000 0.267 344 P C -1.694 175.641 177.300 0.059 0.000 1.200 344 P CA -0.945 62.163 63.100 0.013 0.000 0.772 344 P CB 0.382 32.147 31.700 0.109 0.000 0.855 345 P HA -0.057 nan 4.420 nan 0.000 0.220 345 P C 0.079 177.433 177.300 0.089 0.000 1.148 345 P CA 1.476 64.633 63.100 0.096 0.000 0.803 345 P CB 0.581 32.358 31.700 0.128 0.000 0.782 346 E N -1.418 118.865 120.200 0.138 0.000 2.390 346 E HA 0.515 4.863 4.350 -0.002 0.000 0.277 346 E C -1.405 175.280 176.600 0.142 0.000 0.939 346 E CA -0.933 55.524 56.400 0.095 0.000 0.769 346 E CB 2.981 32.763 29.700 0.135 0.000 1.251 346 E HN -0.325 nan 8.360 nan 0.000 0.450 347 V N 1.790 121.702 119.914 -0.004 0.000 2.925 347 V HA 0.477 4.595 4.120 -0.002 0.000 0.311 347 V C -1.533 174.499 176.094 -0.104 0.000 1.104 347 V CA -0.842 61.508 62.300 0.083 0.000 0.954 347 V CB 1.506 33.365 31.823 0.060 0.000 1.022 347 V HN 0.591 nan 8.190 nan 0.000 0.427 348 Y N 2.479 122.880 120.300 0.168 0.000 2.499 348 Y HA 0.576 5.125 4.550 -0.002 0.000 0.347 348 Y C -0.033 175.972 175.900 0.175 0.000 0.987 348 Y CA -1.042 57.127 58.100 0.115 0.000 1.044 348 Y CB 1.918 40.408 38.460 0.051 0.000 1.245 348 Y HN 0.344 nan 8.280 nan 0.000 0.461 349 I N 2.948 123.728 120.570 0.350 0.000 2.308 349 I HA 0.048 4.217 4.170 -0.002 0.000 0.293 349 I C 1.074 177.347 176.117 0.259 0.000 1.078 349 I CA 0.154 61.635 61.300 0.302 0.000 1.292 349 I CB 0.584 38.806 38.000 0.369 0.000 1.423 349 I HN 0.821 nan 8.210 nan 0.000 0.493 350 T N 2.415 117.074 114.554 0.176 0.000 3.065 350 T HA 0.239 4.588 4.350 -0.002 0.000 0.252 350 T C 0.501 175.224 174.700 0.039 0.000 1.099 350 T CA 0.097 62.210 62.100 0.021 0.000 1.063 350 T CB 0.288 69.116 68.868 -0.066 0.000 0.948 350 T HN 0.575 nan 8.240 nan 0.000 0.506 351 E N 0.878 121.116 120.200 0.063 0.000 2.347 351 E HA 0.412 4.761 4.350 -0.002 0.000 0.285 351 E C -1.505 175.009 176.600 -0.144 0.000 0.925 351 E CA -0.719 55.721 56.400 0.066 0.000 0.779 351 E CB 1.831 31.611 29.700 0.132 0.000 1.233 351 E HN 0.231 nan 8.360 nan 0.000 0.414 352 N N 1.802 120.403 118.700 -0.166 0.000 2.371 352 N HA 0.616 5.355 4.740 -0.002 0.000 0.280 352 N C -1.163 174.383 175.510 0.061 0.000 1.084 352 N CA -0.230 52.696 53.050 -0.207 0.000 0.892 352 N CB 2.224 40.772 38.487 0.101 0.000 1.653 352 N HN 0.658 nan 8.380 nan 0.000 0.480 353 G N 0.801 109.672 108.800 0.118 0.000 2.340 353 G HA2 0.709 4.668 3.960 -0.002 0.000 0.299 353 G HA3 0.709 4.668 3.960 -0.002 0.000 0.299 353 G C -2.129 172.842 174.900 0.119 0.000 1.291 353 G CA -0.012 45.268 45.100 0.299 0.000 0.841 353 G HN 0.773 nan 8.290 nan 0.000 0.500 354 A N -1.522 121.314 122.820 0.027 0.000 2.589 354 A HA 0.970 5.289 4.320 -0.002 0.000 0.296 354 A C -0.373 176.643 177.584 -0.947 0.000 1.062 354 A CA 0.334 52.052 52.037 -0.531 0.000 0.686 354 A CB 1.203 19.562 19.000 -1.069 0.000 1.282 354 A HN 2.448 nan 8.150 nan 0.000 0.404 355 A N 0.985 122.883 122.820 -1.536 0.000 2.290 355 A HA 0.847 5.166 4.320 -0.002 0.000 0.310 355 A C -0.989 175.914 177.584 -1.135 0.000 1.202 355 A CA -0.074 51.135 52.037 -1.380 0.000 0.837 355 A CB -0.097 18.029 19.000 -1.457 0.000 1.139 355 A HN 0.870 nan 8.150 nan 0.000 0.509 356 F N -0.118 119.639 119.950 -0.321 0.000 2.629 356 F HA 0.347 4.873 4.527 -0.002 0.000 0.316 356 F C 0.135 175.864 175.800 -0.118 0.000 1.081 356 F CA -0.888 57.002 58.000 -0.182 0.000 0.954 356 F CB 1.744 40.674 39.000 -0.117 0.000 1.337 356 F HN 0.556 nan 8.300 nan 0.000 0.474 357 D N 1.589 122.077 120.400 0.145 0.000 2.608 357 D HA 0.052 4.691 4.640 -0.002 0.000 0.224 357 D C -0.779 175.583 176.300 0.104 0.000 1.123 357 D CA -0.010 54.041 54.000 0.084 0.000 1.030 357 D CB -0.593 40.246 40.800 0.065 0.000 1.093 357 D HN 0.258 nan 8.370 nan 0.000 0.497 358 D N 1.106 121.586 120.400 0.133 0.000 2.382 358 D HA 0.154 4.793 4.640 -0.002 0.000 0.245 358 D C 0.331 176.713 176.300 0.138 0.000 1.120 358 D CA -0.109 53.976 54.000 0.141 0.000 0.890 358 D CB 1.805 42.740 40.800 0.225 0.000 1.201 358 D HN 0.204 nan 8.370 nan 0.000 0.433 359 V N -0.867 119.055 119.914 0.013 0.000 2.789 359 V HA 0.436 4.555 4.120 -0.002 0.000 0.311 359 V C -0.242 175.706 176.094 -0.243 0.000 1.073 359 V CA -0.997 61.259 62.300 -0.073 0.000 0.921 359 V CB 1.800 33.607 31.823 -0.026 0.000 1.009 359 V HN 0.202 nan 8.190 nan 0.000 0.426 360 V N 4.489 124.173 119.914 -0.383 0.000 2.446 360 V HA 0.275 4.393 4.120 -0.002 0.000 0.276 360 V C 1.007 176.987 176.094 -0.191 0.000 1.030 360 V CA 0.399 62.478 62.300 -0.368 0.000 1.033 360 V CB 0.251 31.823 31.823 -0.418 0.000 0.993 360 V HN 1.097 nan 8.190 nan 0.000 0.477 361 S N 4.250 119.854 115.700 -0.160 0.000 2.617 361 S HA 0.161 4.630 4.470 -0.002 0.000 0.259 361 S C 1.206 175.773 174.600 -0.055 0.000 1.301 361 S CA -0.755 57.407 58.200 -0.064 0.000 0.984 361 S CB 0.626 63.838 63.200 0.020 0.000 0.954 361 S HN 0.772 nan 8.310 nan 0.000 0.572 362 E N 1.486 121.675 120.200 -0.020 0.000 2.204 362 E HA -0.159 4.189 4.350 -0.002 0.000 0.195 362 E C 1.190 177.780 176.600 -0.016 0.000 0.990 362 E CA 1.072 57.461 56.400 -0.019 0.000 0.821 362 E CB -0.485 29.211 29.700 -0.007 0.000 0.750 362 E HN 0.733 nan 8.360 nan 0.000 0.477 363 D N -0.741 119.660 120.400 0.001 0.000 2.349 363 D HA 0.028 4.667 4.640 -0.002 0.000 0.224 363 D C 1.293 177.576 176.300 -0.029 0.000 1.029 363 D CA 0.775 54.779 54.000 0.007 0.000 0.879 363 D CB -0.116 40.724 40.800 0.065 0.000 0.906 363 D HN 0.170 nan 8.370 nan 0.000 0.528 364 G N -0.088 108.672 108.800 -0.067 0.000 2.176 364 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.253 364 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.253 364 G C 0.337 175.154 174.900 -0.139 0.000 0.979 364 G CA 0.061 45.105 45.100 -0.092 0.000 0.641 364 G HN 0.495 nan 8.290 nan 0.000 0.530 365 R N -0.983 119.397 120.500 -0.200 0.000 2.782 365 R HA 0.689 5.028 4.340 -0.002 0.000 0.258 365 R C -0.533 175.488 176.300 -0.465 0.000 1.055 365 R CA -0.730 55.181 56.100 -0.314 0.000 1.065 365 R CB 1.935 31.999 30.300 -0.393 0.000 1.172 365 R HN 0.090 nan 8.270 nan 0.000 0.510 366 V N 2.587 122.251 119.914 -0.417 0.000 2.326 366 V HA 0.166 4.284 4.120 -0.002 0.000 0.281 366 V C -0.492 175.438 176.094 -0.273 0.000 1.015 366 V CA -0.730 61.368 62.300 -0.337 0.000 0.823 366 V CB 0.986 32.678 31.823 -0.218 0.000 1.009 366 V HN 0.653 nan 8.190 nan 0.000 0.436 367 H N 4.288 123.338 119.070 -0.032 0.000 2.855 367 H HA 0.182 4.737 4.556 -0.002 0.000 0.238 367 H C 0.119 175.419 175.328 -0.046 0.000 1.847 367 H CA -0.516 55.517 56.048 -0.025 0.000 1.368 367 H CB 0.082 29.824 29.762 -0.033 0.000 1.758 367 H HN 0.746 nan 8.280 nan 0.000 0.546 368 D N 0.653 121.077 120.400 0.041 0.000 2.896 368 D HA -0.043 4.596 4.640 -0.002 0.000 0.240 368 D C 1.118 177.365 176.300 -0.088 0.000 1.193 368 D CA -0.302 53.684 54.000 -0.024 0.000 0.983 368 D CB 0.258 41.068 40.800 0.017 0.000 1.074 368 D HN 0.357 nan 8.370 nan 0.000 0.496 369 Q N 1.245 120.985 119.800 -0.099 0.000 2.181 369 Q HA -0.243 4.096 4.340 -0.002 0.000 0.205 369 Q C 0.959 176.815 176.000 -0.239 0.000 0.980 369 Q CA 1.759 57.471 55.803 -0.152 0.000 0.862 369 Q CB 0.118 28.783 28.738 -0.123 0.000 0.905 369 Q HN 0.408 nan 8.270 nan 0.000 0.429 370 N N 0.339 118.816 118.700 -0.371 0.000 2.149 370 N HA -0.242 4.496 4.740 -0.002 0.000 0.188 370 N C 1.570 176.812 175.510 -0.447 0.000 1.019 370 N CA 1.607 54.290 53.050 -0.612 0.000 0.857 370 N CB -0.570 37.126 38.487 -1.319 0.000 0.997 370 N HN 0.209 nan 8.380 nan 0.000 0.426 371 R N 0.491 120.822 120.500 -0.282 0.000 2.075 371 R HA 0.107 4.446 4.340 -0.002 0.000 0.232 371 R C 2.003 178.313 176.300 0.015 0.000 1.126 371 R CA 0.922 57.084 56.100 0.104 0.000 0.963 371 R CB -0.243 30.148 30.300 0.152 0.000 0.858 371 R HN 0.245 nan 8.270 nan 0.000 0.435 372 I N 1.040 121.489 120.570 -0.202 0.000 2.179 372 I HA -0.291 3.877 4.170 -0.002 0.000 0.242 372 I C 1.571 177.394 176.117 -0.490 0.000 1.088 372 I CA 1.405 62.352 61.300 -0.588 0.000 1.357 372 I CB -0.326 37.214 38.000 -0.767 0.000 1.051 372 I HN 0.221 nan 8.210 nan 0.000 0.409 373 D N -0.083 120.171 120.400 -0.243 0.000 2.144 373 D HA -0.227 4.412 4.640 -0.002 0.000 0.199 373 D C 1.888 178.237 176.300 0.082 0.000 0.984 373 D CA 1.278 55.216 54.000 -0.103 0.000 0.834 373 D CB -0.347 40.413 40.800 -0.067 0.000 0.955 373 D HN 0.367 nan 8.370 nan 0.000 0.465 374 Y N 1.634 121.987 120.300 0.088 0.000 2.070 374 Y HA -0.191 4.358 4.550 -0.002 0.000 0.280 374 Y C 2.285 178.412 175.900 0.378 0.000 1.148 374 Y CA 1.453 59.734 58.100 0.302 0.000 1.125 374 Y CB -0.486 38.202 38.460 0.380 0.000 0.975 374 Y HN -0.118 nan 8.280 nan 0.000 0.492 375 L N 0.317 121.836 121.223 0.492 0.000 2.017 375 L HA -0.239 4.100 4.340 -0.002 0.000 0.208 375 L C 2.627 179.742 176.870 0.407 0.000 1.073 375 L CA 1.962 57.097 54.840 0.492 0.000 0.745 375 L CB -0.677 41.656 42.059 0.457 0.000 0.894 375 L HN 0.184 nan 8.230 nan 0.000 0.432 376 K N 0.493 121.011 120.400 0.195 0.000 2.032 376 K HA -0.231 4.087 4.320 -0.002 0.000 0.209 376 K C 2.117 178.847 176.600 0.217 0.000 1.048 376 K CA 1.590 58.062 56.287 0.309 0.000 0.927 376 K CB -0.122 32.461 32.500 0.139 0.000 0.712 376 K HN 0.279 nan 8.250 nan 0.000 0.441 377 A N 0.398 123.295 122.820 0.129 0.000 1.933 377 A HA -0.168 4.151 4.320 -0.002 0.000 0.218 377 A C 1.699 179.278 177.584 -0.008 0.000 1.175 377 A CA 1.727 53.778 52.037 0.024 0.000 0.628 377 A CB -0.771 18.186 19.000 -0.072 0.000 0.814 377 A HN 0.478 nan 8.150 nan 0.000 0.444 378 H N -0.653 118.459 119.070 0.071 0.000 2.395 378 H HA 0.105 4.660 4.556 -0.002 0.000 0.299 378 H C 1.857 177.304 175.328 0.198 0.000 1.070 378 H CA 1.533 57.661 56.048 0.133 0.000 1.356 378 H CB -0.152 29.719 29.762 0.183 0.000 1.401 378 H HN 0.449 nan 8.280 nan 0.000 0.524 379 I N -0.113 120.630 120.570 0.289 0.000 2.315 379 I HA -0.174 3.995 4.170 -0.002 0.000 0.248 379 I C 2.630 178.965 176.117 0.362 0.000 1.117 379 I CA 1.239 62.671 61.300 0.219 0.000 1.404 379 I CB -0.358 37.743 38.000 0.169 0.000 1.071 379 I HN 0.368 nan 8.210 nan 0.000 0.419 380 G N -0.142 108.813 108.800 0.259 0.000 2.422 380 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.218 380 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.218 380 G C 1.586 176.627 174.900 0.234 0.000 1.146 380 G CA 0.346 45.569 45.100 0.205 0.000 0.769 380 G HN 0.275 nan 8.290 nan 0.000 0.547 381 Q N 0.385 120.286 119.800 0.167 0.000 2.123 381 Q HA 0.063 4.402 4.340 -0.002 0.000 0.199 381 Q C 2.943 179.090 176.000 0.244 0.000 0.966 381 Q CA 1.229 57.118 55.803 0.143 0.000 0.845 381 Q CB -0.509 28.266 28.738 0.062 0.000 0.907 381 Q HN 0.461 nan 8.270 nan 0.000 0.439 382 A N -0.177 122.817 122.820 0.289 0.000 1.930 382 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 382 A C 1.861 179.580 177.584 0.225 0.000 1.175 382 A CA 1.118 53.338 52.037 0.305 0.000 0.627 382 A CB -1.014 18.230 19.000 0.408 0.000 0.815 382 A HN 0.536 nan 8.150 nan 0.000 0.443 383 W N 0.972 122.268 121.300 -0.006 0.000 2.338 383 W HA -0.203 4.456 4.660 -0.002 0.000 0.304 383 W C 2.171 178.554 176.519 -0.225 0.000 1.212 383 W CA 2.199 59.298 57.345 -0.410 0.000 1.264 383 W CB -0.006 29.174 29.460 -0.467 0.000 1.142 383 W HN 0.294 nan 8.180 nan 0.000 0.512 384 K N 0.169 120.622 120.400 0.090 0.000 2.026 384 K HA -0.198 4.121 4.320 -0.002 0.000 0.208 384 K C 2.198 178.768 176.600 -0.050 0.000 1.048 384 K CA 1.788 58.035 56.287 -0.067 0.000 0.929 384 K CB -0.567 31.923 32.500 -0.017 0.000 0.713 384 K HN 0.141 nan 8.250 nan 0.000 0.439 385 A N 1.287 124.191 122.820 0.141 0.000 1.940 385 A HA -0.162 4.157 4.320 -0.002 0.000 0.219 385 A C 2.075 179.592 177.584 -0.112 0.000 1.176 385 A CA 1.554 53.629 52.037 0.064 0.000 0.631 385 A CB -0.576 18.443 19.000 0.032 0.000 0.814 385 A HN 0.373 nan 8.150 nan 0.000 0.446 386 I N -0.480 119.959 120.570 -0.219 0.000 2.315 386 I HA -0.240 3.929 4.170 -0.002 0.000 0.248 386 I C 2.423 178.318 176.117 -0.370 0.000 1.117 386 I CA 1.012 62.138 61.300 -0.290 0.000 1.404 386 I CB -0.298 37.465 38.000 -0.394 0.000 1.071 386 I HN 0.325 nan 8.210 nan 0.000 0.419 387 Q N 0.749 120.216 119.800 -0.554 0.000 2.226 387 Q HA -0.181 4.158 4.340 -0.002 0.000 0.204 387 Q C 1.396 177.224 176.000 -0.286 0.000 0.975 387 Q CA 1.276 56.760 55.803 -0.532 0.000 0.866 387 Q CB -0.377 27.897 28.738 -0.773 0.000 0.915 387 Q HN 0.603 nan 8.270 nan 0.000 0.440 388 E N -0.733 119.346 120.200 -0.201 0.000 2.437 388 E HA 0.218 4.566 4.350 -0.002 0.000 0.189 388 E C 0.501 177.033 176.600 -0.114 0.000 1.054 388 E CA 0.283 56.615 56.400 -0.114 0.000 0.874 388 E CB 0.344 30.026 29.700 -0.031 0.000 1.011 388 E HN 0.460 nan 8.360 nan 0.000 0.474 389 G N 0.800 109.519 108.800 -0.134 0.000 2.176 389 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.232 389 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.232 389 G C 0.399 175.239 174.900 -0.101 0.000 0.986 389 G CA -0.089 44.945 45.100 -0.110 0.000 0.643 389 G HN 0.163 nan 8.290 nan 0.000 0.522 390 V N 2.772 122.620 119.914 -0.110 0.000 2.585 390 V HA 0.329 4.448 4.120 -0.002 0.000 0.296 390 V C -0.910 175.145 176.094 -0.064 0.000 1.035 390 V CA -0.131 62.114 62.300 -0.093 0.000 1.084 390 V CB 1.186 32.950 31.823 -0.098 0.000 0.953 390 V HN 0.263 nan 8.190 nan 0.000 0.483 391 P HA 0.181 nan 4.420 nan 0.000 0.214 391 P C -0.537 176.736 177.300 -0.044 0.000 1.826 391 P CA -0.393 62.684 63.100 -0.037 0.000 0.977 391 P CB 0.314 31.997 31.700 -0.028 0.000 1.930 392 L N 2.330 123.552 121.223 -0.003 0.000 2.369 392 L HA 0.177 4.515 4.340 -0.002 0.000 0.279 392 L C 1.162 178.040 176.870 0.014 0.000 1.108 392 L CA 0.550 55.406 54.840 0.027 0.000 0.852 392 L CB 0.591 42.761 42.059 0.184 0.000 1.169 392 L HN -0.123 nan 8.230 nan 0.000 0.452 393 K N 3.808 123.968 120.400 -0.400 0.000 2.361 393 K HA 0.478 4.797 4.320 -0.002 0.000 0.194 393 K C 0.428 176.438 176.600 -0.983 0.000 1.032 393 K CA 0.503 56.444 56.287 -0.576 0.000 1.048 393 K CB 0.673 32.689 32.500 -0.806 0.000 0.842 393 K HN 0.766 nan 8.250 nan 0.000 0.526 394 G N 0.106 108.261 108.800 -1.075 0.000 2.489 394 G HA2 0.362 4.320 3.960 -0.002 0.000 0.291 394 G HA3 0.362 4.320 3.960 -0.002 0.000 0.291 394 G C -2.340 172.331 174.900 -0.382 0.000 1.487 394 G CA -0.709 43.680 45.100 -1.185 0.000 0.795 394 G HN 0.000 nan 8.290 nan 0.000 0.513 395 Y N 0.186 120.179 120.300 -0.512 0.000 2.396 395 Y HA 0.742 5.290 4.550 -0.002 0.000 0.332 395 Y C -1.900 173.980 175.900 -0.034 0.000 1.034 395 Y CA -1.483 56.619 58.100 0.004 0.000 1.057 395 Y CB 1.628 40.202 38.460 0.189 0.000 1.220 395 Y HN 0.456 nan 8.280 nan 0.000 0.440 396 F N 5.587 125.350 119.950 -0.312 0.000 2.467 396 F HA 0.540 5.066 4.527 -0.002 0.000 0.336 396 F C -0.405 175.184 175.800 -0.351 0.000 1.123 396 F CA -1.127 56.761 58.000 -0.187 0.000 0.964 396 F CB 1.634 40.559 39.000 -0.126 0.000 1.136 396 F HN 0.210 nan 8.300 nan 0.000 0.447 397 V N 3.767 123.658 119.914 -0.039 0.000 2.555 397 V HA -0.056 4.063 4.120 -0.002 0.000 0.286 397 V C -0.279 175.882 176.094 0.112 0.000 1.044 397 V CA -0.576 61.694 62.300 -0.051 0.000 1.026 397 V CB 0.714 32.413 31.823 -0.207 0.000 0.981 397 V HN 0.724 nan 8.190 nan 0.000 0.480 398 W N 5.778 127.098 121.300 0.034 0.000 2.332 398 W HA 0.565 5.224 4.660 -0.002 0.000 0.306 398 W C -0.048 176.580 176.519 0.181 0.000 1.149 398 W CA -0.064 57.343 57.345 0.103 0.000 1.271 398 W CB 1.543 31.086 29.460 0.139 0.000 1.243 398 W HN 0.622 nan 8.180 nan 0.000 0.459 399 S N 4.343 119.890 115.700 -0.254 0.000 2.627 399 S HA 0.287 4.756 4.470 -0.002 0.000 0.283 399 S C 0.349 174.768 174.600 -0.302 0.000 1.127 399 S CA -0.714 57.048 58.200 -0.729 0.000 0.863 399 S CB 1.515 63.832 63.200 -1.472 0.000 1.121 399 S HN 0.524 nan 8.310 nan 0.000 0.479 400 L N 2.666 123.742 121.223 -0.244 0.000 2.042 400 L HA 0.313 4.652 4.340 -0.002 0.000 0.210 400 L C -0.100 176.696 176.870 -0.123 0.000 1.076 400 L CA 1.951 56.723 54.840 -0.113 0.000 0.749 400 L CB -0.416 41.599 42.059 -0.074 0.000 0.893 400 L HN 0.634 nan 8.230 nan 0.000 0.432 401 L N -0.351 120.768 121.223 -0.174 0.000 2.354 401 L HA 0.379 4.718 4.340 -0.002 0.000 0.269 401 L C -0.522 176.294 176.870 -0.089 0.000 1.005 401 L CA -1.235 53.537 54.840 -0.114 0.000 0.819 401 L CB 1.379 43.385 42.059 -0.089 0.000 1.311 401 L HN -0.151 nan 8.230 nan 0.000 0.423 402 D N 2.463 122.831 120.400 -0.054 0.000 2.423 402 D HA 0.174 4.812 4.640 -0.002 0.000 0.238 402 D C -0.400 175.992 176.300 0.153 0.000 1.142 402 D CA 0.515 54.534 54.000 0.032 0.000 0.884 402 D CB 0.569 41.309 40.800 -0.099 0.000 1.199 402 D HN 0.696 nan 8.370 nan 0.000 0.438 403 N N -0.422 118.429 118.700 0.252 0.000 3.378 403 N HA 0.131 4.870 4.740 -0.002 0.000 0.294 403 N C -1.153 174.466 175.510 0.182 0.000 1.544 403 N CA -0.781 52.431 53.050 0.270 0.000 0.872 403 N CB 0.527 39.055 38.487 0.068 0.000 1.670 403 N HN 0.225 nan 8.380 nan 0.000 0.551 404 F N 1.592 121.421 119.950 -0.201 0.000 2.487 404 F HA 0.161 4.687 4.527 -0.002 0.000 0.364 404 F C 0.693 176.089 175.800 -0.672 0.000 1.126 404 F CA -0.122 57.433 58.000 -0.742 0.000 1.135 404 F CB 0.412 38.953 39.000 -0.764 0.000 1.127 404 F HN 0.558 nan 8.300 nan 0.000 0.559 405 E N 7.394 127.106 120.200 -0.814 0.000 2.232 405 E HA 0.180 4.528 4.350 -0.002 0.000 0.296 405 E C -0.289 175.917 176.600 -0.657 0.000 1.372 405 E CA -0.110 55.944 56.400 -0.576 0.000 1.527 405 E CB -0.514 29.119 29.700 -0.112 0.000 1.424 405 E HN 0.728 nan 8.360 nan 0.000 0.485 406 W N 0.779 121.519 121.300 -0.932 0.000 2.152 406 W HA -0.468 4.191 4.660 -0.002 0.000 0.285 406 W C 1.739 178.017 176.519 -0.402 0.000 1.275 406 W CA 0.786 57.702 57.345 -0.714 0.000 1.220 406 W CB -1.635 27.600 29.460 -0.376 0.000 0.889 406 W HN 0.317 nan 8.180 nan 0.000 0.529 407 A N 0.049 123.131 122.820 0.437 0.000 2.172 407 A HA -0.090 4.229 4.320 -0.002 0.000 0.216 407 A C 1.554 179.212 177.584 0.123 0.000 1.154 407 A CA 1.796 54.074 52.037 0.402 0.000 0.701 407 A CB -0.519 18.800 19.000 0.532 0.000 0.789 407 A HN 0.454 nan 8.150 nan 0.000 0.465 408 E N -0.480 119.721 120.200 0.002 0.000 2.478 408 E HA 0.207 4.556 4.350 -0.002 0.000 0.194 408 E C 1.458 177.930 176.600 -0.214 0.000 1.045 408 E CA 0.582 56.943 56.400 -0.065 0.000 0.868 408 E CB -0.414 29.264 29.700 -0.035 0.000 0.885 408 E HN 0.627 nan 8.360 nan 0.000 0.505 409 G N 1.255 109.752 108.800 -0.505 0.000 2.578 409 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.275 409 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.275 409 G C 0.389 174.905 174.900 -0.640 0.000 1.271 409 G CA 0.424 45.107 45.100 -0.694 0.000 0.941 409 G HN 0.303 nan 8.290 nan 0.000 0.564 410 Y N 1.667 121.890 120.300 -0.128 0.000 2.529 410 Y HA 0.192 4.741 4.550 -0.002 0.000 0.290 410 Y C 3.025 178.907 175.900 -0.030 0.000 1.177 410 Y CA 1.324 59.344 58.100 -0.133 0.000 1.305 410 Y CB -0.093 38.148 38.460 -0.365 0.000 1.047 410 Y HN 0.637 nan 8.280 nan 0.000 0.522 411 S N -0.786 114.932 115.700 0.030 0.000 2.474 411 S HA -0.056 4.413 4.470 -0.002 0.000 0.235 411 S C 0.569 175.169 174.600 -0.001 0.000 0.997 411 S CA 0.533 58.751 58.200 0.030 0.000 0.949 411 S CB -0.099 63.098 63.200 -0.004 0.000 0.766 411 S HN -0.008 nan 8.310 nan 0.000 0.517 412 K N 1.838 122.231 120.400 -0.011 0.000 2.358 412 K HA 0.434 4.752 4.320 -0.002 0.000 0.260 412 K C -0.897 175.718 176.600 0.025 0.000 0.956 412 K CA -0.192 56.059 56.287 -0.060 0.000 0.834 412 K CB 1.677 34.136 32.500 -0.069 0.000 1.102 412 K HN 0.273 nan 8.250 nan 0.000 0.431 413 R N 2.459 122.917 120.500 -0.070 0.000 2.265 413 R HA 0.349 4.687 4.340 -0.002 0.000 0.328 413 R C 0.118 176.373 176.300 -0.075 0.000 0.969 413 R CA -0.271 55.837 56.100 0.013 0.000 0.832 413 R CB 0.548 30.847 30.300 -0.003 0.000 1.139 413 R HN 0.490 nan 8.270 nan 0.000 0.457 414 F N 0.291 120.262 119.950 0.035 0.000 2.682 414 F HA 0.235 4.761 4.527 -0.002 0.000 0.308 414 F C 1.608 177.414 175.800 0.009 0.000 1.093 414 F CA -0.374 57.669 58.000 0.072 0.000 1.244 414 F CB 0.840 40.001 39.000 0.269 0.000 1.052 414 F HN 0.622 nan 8.300 nan 0.000 0.573 415 G N 1.116 109.989 108.800 0.121 0.000 2.544 415 G HA2 0.251 4.210 3.960 -0.002 0.000 0.242 415 G HA3 0.251 4.210 3.960 -0.002 0.000 0.242 415 G C 1.055 175.981 174.900 0.044 0.000 1.247 415 G CA -0.343 44.771 45.100 0.023 0.000 0.840 415 G HN 0.442 nan 8.290 nan 0.000 0.578 416 I N -1.071 119.507 120.570 0.014 0.000 3.728 416 I HA 0.267 4.436 4.170 -0.002 0.000 0.307 416 I C -0.219 175.894 176.117 -0.006 0.000 1.276 416 I CA -0.090 61.227 61.300 0.028 0.000 1.285 416 I CB 0.061 38.084 38.000 0.037 0.000 1.038 416 I HN 0.010 nan 8.210 nan 0.000 0.445 417 V N 1.280 121.183 119.914 -0.017 0.000 2.487 417 V HA 0.291 4.410 4.120 -0.002 0.000 0.298 417 V C -0.860 175.241 176.094 0.012 0.000 1.028 417 V CA -0.711 61.575 62.300 -0.023 0.000 0.860 417 V CB 1.462 33.252 31.823 -0.055 0.000 0.991 417 V HN 0.188 nan 8.190 nan 0.000 0.427 418 Y N 4.781 125.023 120.300 -0.097 0.000 2.319 418 Y HA 0.538 5.087 4.550 -0.002 0.000 0.328 418 Y C -0.143 175.653 175.900 -0.172 0.000 1.133 418 Y CA -0.027 58.003 58.100 -0.117 0.000 1.265 418 Y CB 1.339 39.736 38.460 -0.105 0.000 1.218 418 Y HN 0.406 nan 8.280 nan 0.000 0.508 419 V N 6.567 126.103 119.914 -0.630 0.000 2.409 419 V HA 0.142 4.261 4.120 -0.002 0.000 0.291 419 V C -0.623 174.902 176.094 -0.949 0.000 1.020 419 V CA -1.009 60.913 62.300 -0.629 0.000 0.848 419 V CB 1.412 32.842 31.823 -0.655 0.000 0.990 419 V HN 0.719 nan 8.190 nan 0.000 0.430 420 D N 3.726 123.892 120.400 -0.389 0.000 2.365 420 D HA 0.148 4.787 4.640 -0.002 0.000 0.237 420 D C 0.426 176.554 176.300 -0.286 0.000 1.190 420 D CA -0.099 53.766 54.000 -0.225 0.000 0.867 420 D CB 0.920 41.751 40.800 0.051 0.000 1.050 420 D HN 0.492 nan 8.370 nan 0.000 0.491 421 Y N 1.587 121.815 120.300 -0.119 0.000 2.497 421 Y HA -0.148 4.401 4.550 -0.002 0.000 0.292 421 Y C 2.609 178.446 175.900 -0.104 0.000 1.137 421 Y CA 0.908 58.914 58.100 -0.157 0.000 1.285 421 Y CB -0.315 37.994 38.460 -0.252 0.000 0.991 421 Y HN 0.431 nan 8.280 nan 0.000 0.556 422 S N -1.544 114.186 115.700 0.051 0.000 2.436 422 S HA -0.106 4.363 4.470 -0.002 0.000 0.228 422 S C 1.724 176.331 174.600 0.011 0.000 1.014 422 S CA 1.272 59.490 58.200 0.030 0.000 0.950 422 S CB -0.729 62.489 63.200 0.030 0.000 0.784 422 S HN 0.501 nan 8.310 nan 0.000 0.504 423 T N -3.392 111.161 114.554 -0.002 0.000 2.975 423 T HA 0.269 4.618 4.350 -0.002 0.000 0.257 423 T C 0.488 175.176 174.700 -0.020 0.000 1.003 423 T CA 0.058 62.152 62.100 -0.010 0.000 0.932 423 T CB 0.026 68.888 68.868 -0.011 0.000 1.087 423 T HN 0.140 nan 8.240 nan 0.000 0.512 424 Q N 0.242 120.023 119.800 -0.032 0.000 2.452 424 Q HA -0.170 4.169 4.340 -0.002 0.000 0.248 424 Q C 0.034 176.000 176.000 -0.056 0.000 0.874 424 Q CA 0.898 56.674 55.803 -0.045 0.000 1.208 424 Q CB -1.732 26.996 28.738 -0.016 0.000 1.569 424 Q HN 0.753 nan 8.270 nan 0.000 0.579 425 K N 1.269 121.640 120.400 -0.049 0.000 2.448 425 K HA 0.168 4.487 4.320 -0.002 0.000 0.278 425 K C -0.133 176.446 176.600 -0.035 0.000 1.009 425 K CA 0.036 56.303 56.287 -0.033 0.000 0.995 425 K CB 0.480 32.973 32.500 -0.012 0.000 0.917 425 K HN -0.076 nan 8.250 nan 0.000 0.481 426 R N 3.786 124.267 120.500 -0.031 0.000 2.254 426 R HA 0.370 4.709 4.340 -0.002 0.000 0.318 426 R C -0.632 175.670 176.300 0.004 0.000 1.031 426 R CA -0.136 55.951 56.100 -0.022 0.000 0.905 426 R CB 0.689 30.965 30.300 -0.040 0.000 1.050 426 R HN 0.508 nan 8.270 nan 0.000 0.456 427 I N 3.230 123.824 120.570 0.040 0.000 2.420 427 I HA 0.217 4.386 4.170 -0.002 0.000 0.282 427 I C -0.459 175.658 176.117 -0.000 0.000 1.019 427 I CA -1.090 60.220 61.300 0.017 0.000 1.130 427 I CB 1.895 39.885 38.000 -0.017 0.000 1.262 427 I HN 0.209 nan 8.210 nan 0.000 0.454 428 V N 7.152 127.037 119.914 -0.048 0.000 2.493 428 V HA 0.000 4.119 4.120 -0.002 0.000 0.292 428 V C 0.737 176.746 176.094 -0.142 0.000 1.016 428 V CA -0.047 62.145 62.300 -0.181 0.000 1.097 428 V CB -0.159 31.394 31.823 -0.451 0.000 0.947 428 V HN 0.653 nan 8.190 nan 0.000 0.479 429 K N 3.501 123.841 120.400 -0.099 0.000 2.168 429 K HA 0.160 4.479 4.320 -0.002 0.000 0.258 429 K C 0.664 177.285 176.600 0.035 0.000 1.010 429 K CA -0.688 55.588 56.287 -0.019 0.000 0.929 429 K CB 0.497 33.012 32.500 0.026 0.000 0.998 429 K HN 0.504 nan 8.250 nan 0.000 0.479 430 D N 0.732 121.215 120.400 0.139 0.000 2.158 430 D HA -0.180 4.459 4.640 -0.002 0.000 0.197 430 D C 1.856 178.311 176.300 0.257 0.000 0.995 430 D CA 1.830 55.994 54.000 0.273 0.000 0.846 430 D CB -0.238 40.702 40.800 0.233 0.000 0.941 430 D HN 0.577 nan 8.370 nan 0.000 0.456 431 S N -0.445 115.354 115.700 0.165 0.000 2.399 431 S HA -0.083 4.385 4.470 -0.002 0.000 0.231 431 S C 2.218 177.004 174.600 0.310 0.000 1.022 431 S CA 1.205 59.539 58.200 0.224 0.000 0.983 431 S CB -0.824 62.458 63.200 0.136 0.000 0.803 431 S HN 0.288 nan 8.310 nan 0.000 0.480 432 G N 0.257 109.127 108.800 0.116 0.000 2.402 432 G HA2 -0.074 3.885 3.960 -0.002 0.000 0.216 432 G HA3 -0.074 3.885 3.960 -0.002 0.000 0.216 432 G C 1.171 176.076 174.900 0.009 0.000 1.162 432 G CA 0.698 45.806 45.100 0.015 0.000 0.777 432 G HN 0.565 nan 8.290 nan 0.000 0.539 433 Y N -1.020 119.384 120.300 0.174 0.000 2.200 433 Y HA 0.012 4.561 4.550 -0.002 0.000 0.290 433 Y C 2.435 178.424 175.900 0.149 0.000 1.137 433 Y CA 0.433 58.607 58.100 0.123 0.000 1.163 433 Y CB -0.692 37.829 38.460 0.101 0.000 0.988 433 Y HN 0.402 nan 8.280 nan 0.000 0.518 434 W N -0.544 120.871 121.300 0.192 0.000 2.358 434 W HA -0.318 4.341 4.660 -0.002 0.000 0.303 434 W C 2.276 178.852 176.519 0.095 0.000 1.208 434 W CA 1.912 59.330 57.345 0.121 0.000 1.274 434 W CB -0.880 28.651 29.460 0.119 0.000 1.138 434 W HN 0.152 nan 8.180 nan 0.000 0.515 435 Y N 0.982 121.350 120.300 0.112 0.000 2.224 435 Y HA -0.208 4.341 4.550 -0.002 0.000 0.289 435 Y C 2.851 178.563 175.900 -0.313 0.000 1.146 435 Y CA 2.056 60.045 58.100 -0.186 0.000 1.182 435 Y CB -1.210 37.320 38.460 0.116 0.000 0.983 435 Y HN 0.007 nan 8.280 nan 0.000 0.524 436 S N 0.113 115.713 115.700 -0.167 0.000 2.374 436 S HA -0.241 4.228 4.470 -0.002 0.000 0.227 436 S C 1.979 176.372 174.600 -0.345 0.000 1.037 436 S CA 1.835 59.894 58.200 -0.235 0.000 1.024 436 S CB -0.408 62.766 63.200 -0.043 0.000 0.861 436 S HN 0.593 nan 8.310 nan 0.000 0.456 437 N N 0.782 119.279 118.700 -0.338 0.000 2.142 437 N HA -0.037 4.702 4.740 -0.002 0.000 0.186 437 N C 1.788 176.965 175.510 -0.556 0.000 1.023 437 N CA 1.304 54.130 53.050 -0.373 0.000 0.852 437 N CB -0.830 37.462 38.487 -0.325 0.000 0.998 437 N HN 0.270 nan 8.380 nan 0.000 0.424 438 V N 0.933 120.345 119.914 -0.837 0.000 2.287 438 V HA -0.207 3.912 4.120 -0.002 0.000 0.248 438 V C 2.414 177.834 176.094 -1.124 0.000 1.053 438 V CA 1.334 63.013 62.300 -1.035 0.000 1.027 438 V CB -0.526 30.517 31.823 -1.301 0.000 0.646 438 V HN 0.070 nan 8.190 nan 0.000 0.447 439 V N 0.011 119.234 119.914 -1.150 0.000 2.307 439 V HA -0.257 3.862 4.120 -0.002 0.000 0.245 439 V C 2.657 178.458 176.094 -0.488 0.000 1.045 439 V CA 2.309 64.011 62.300 -0.996 0.000 1.024 439 V CB -0.891 30.513 31.823 -0.698 0.000 0.651 439 V HN 0.597 nan 8.190 nan 0.000 0.449 440 K N 0.722 120.895 120.400 -0.378 0.000 2.097 440 K HA -0.158 4.161 4.320 -0.002 0.000 0.206 440 K C 1.642 178.138 176.600 -0.174 0.000 1.049 440 K CA 1.911 58.069 56.287 -0.214 0.000 0.933 440 K CB -0.789 31.604 32.500 -0.178 0.000 0.717 440 K HN 0.707 nan 8.250 nan 0.000 0.442 441 N N 1.147 119.705 118.700 -0.236 0.000 2.398 441 N HA 0.018 4.756 4.740 -0.002 0.000 0.188 441 N C 0.352 175.806 175.510 -0.094 0.000 1.122 441 N CA 0.761 53.715 53.050 -0.160 0.000 0.866 441 N CB -0.544 37.830 38.487 -0.189 0.000 0.970 441 N HN 0.558 nan 8.380 nan 0.000 0.462 442 N N 0.358 118.992 118.700 -0.111 0.000 2.716 442 N HA -0.186 4.552 4.740 -0.002 0.000 0.250 442 N C 0.080 175.721 175.510 0.217 0.000 1.033 442 N CA 1.148 54.286 53.050 0.146 0.000 0.727 442 N CB -1.115 37.537 38.487 0.274 0.000 0.950 442 N HN 0.555 nan 8.380 nan 0.000 0.541 443 G N -1.935 106.806 108.800 -0.100 0.000 2.339 443 G HA2 0.238 4.197 3.960 -0.002 0.000 0.275 443 G HA3 0.238 4.197 3.960 -0.002 0.000 0.275 443 G C -1.399 173.408 174.900 -0.154 0.000 1.323 443 G CA -0.466 44.679 45.100 0.075 0.000 0.927 443 G HN 0.284 nan 8.290 nan 0.000 0.486 444 L N 0.557 121.737 121.223 -0.071 0.000 2.322 444 L HA 0.734 5.073 4.340 -0.002 0.000 0.279 444 L C 0.598 177.391 176.870 -0.128 0.000 1.036 444 L CA -0.641 54.128 54.840 -0.120 0.000 0.807 444 L CB 1.572 43.603 42.059 -0.046 0.000 1.226 444 L HN 0.859 nan 8.230 nan 0.000 0.433 445 E N 0.000 120.141 120.200 -0.099 0.000 2.725 445 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 445 E CA 0.000 56.352 56.400 -0.080 0.000 0.976 445 E CB 0.000 29.646 29.700 -0.090 0.000 0.812 445 E HN 0.000 nan 8.360 nan 0.000 0.440