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 2j79_1_B 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 DPDAXXKVSF 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 0.000 175.833 176.094 -0.435 0.000 1.182 3 V CA 0.000 62.156 62.300 -0.240 0.000 1.235 3 V CB 0.000 31.735 31.823 -0.146 0.000 1.184 4 K N 2.997 123.065 120.400 -0.554 0.000 2.621 4 K HA 0.545 4.847 4.320 -0.030 0.000 0.233 4 K C -0.855 175.437 176.600 -0.513 0.000 0.972 4 K CA -0.662 54.946 56.287 -1.132 0.000 0.988 4 K CB 1.955 33.450 32.500 -1.675 0.000 1.187 4 K HN 0.663 nan 8.250 nan 0.000 0.471 5 K N 2.280 122.615 120.400 -0.109 0.000 2.130 5 K HA 0.371 4.674 4.320 -0.030 0.000 0.268 5 K C -0.473 176.283 176.600 0.260 0.000 0.983 5 K CA -0.557 55.819 56.287 0.148 0.000 0.893 5 K CB 0.862 33.435 32.500 0.122 0.000 1.066 5 K HN 0.210 nan 8.250 nan 0.000 0.450 6 F N 2.306 122.349 119.950 0.155 0.000 2.378 6 F HA 0.303 4.808 4.527 -0.037 0.000 0.325 6 F C -1.523 174.282 175.800 0.007 0.000 1.097 6 F CA -2.102 55.883 58.000 -0.025 0.000 1.079 6 F CB 0.210 38.937 39.000 -0.454 0.000 1.240 6 F HN 0.362 nan 8.300 nan 0.000 0.519 7 P HA 0.102 nan 4.420 nan 0.000 0.269 7 P C -0.551 176.864 177.300 0.193 0.000 1.205 7 P CA 0.101 63.278 63.100 0.129 0.000 0.780 7 P CB 0.161 31.936 31.700 0.124 0.000 0.858 8 E N 0.674 120.958 120.200 0.140 0.000 2.384 8 E HA 0.400 4.733 4.350 -0.030 0.000 0.266 8 E C 1.319 178.004 176.600 0.142 0.000 1.012 8 E CA -0.025 56.457 56.400 0.136 0.000 0.901 8 E CB -0.786 28.970 29.700 0.093 0.000 0.967 8 E HN 0.897 nan 8.360 nan 0.000 0.435 9 G N 1.082 109.970 108.800 0.147 0.000 2.159 9 G HA2 -0.221 3.721 3.960 -0.030 0.000 0.256 9 G HA3 -0.221 3.721 3.960 -0.030 0.000 0.256 9 G C 0.229 175.192 174.900 0.105 0.000 0.977 9 G CA 0.142 45.312 45.100 0.117 0.000 0.652 9 G HN 1.141 nan 8.290 nan 0.000 0.531 10 F N 0.420 120.358 119.950 -0.019 0.000 2.607 10 F HA 0.480 4.991 4.527 -0.027 0.000 0.374 10 F C 0.618 176.250 175.800 -0.281 0.000 1.104 10 F CA -0.439 57.458 58.000 -0.171 0.000 1.296 10 F CB 0.512 39.386 39.000 -0.209 0.000 1.085 10 F HN 0.099 nan 8.300 nan 0.000 0.584 11 L N 7.476 128.158 121.223 -0.903 0.000 2.272 11 L HA 0.330 4.652 4.340 -0.030 0.000 0.289 11 L C -1.628 174.744 176.870 -0.830 0.000 1.032 11 L CA -0.281 54.196 54.840 -0.605 0.000 0.810 11 L CB 0.419 42.253 42.059 -0.375 0.000 1.205 11 L HN 0.562 nan 8.230 nan 0.000 0.422 12 W N 4.604 125.720 121.300 -0.307 0.000 2.376 12 W HA 0.719 5.365 4.660 -0.022 0.000 0.312 12 W C 0.496 176.836 176.519 -0.298 0.000 1.060 12 W CA -0.459 56.753 57.345 -0.221 0.000 1.221 12 W CB 1.884 31.243 29.460 -0.168 0.000 1.281 12 W HN 0.706 nan 8.180 nan 0.000 0.456 13 G N 1.016 109.683 108.800 -0.222 0.000 2.730 13 G HA2 0.750 4.693 3.960 -0.030 0.000 0.289 13 G HA3 0.750 4.693 3.960 -0.030 0.000 0.289 13 G C -1.247 173.746 174.900 0.156 0.000 1.341 13 G CA -0.929 43.976 45.100 -0.325 0.000 0.932 13 G HN 0.597 nan 8.290 nan 0.000 0.481 14 V N -3.065 117.046 119.914 0.328 0.000 3.001 14 V HA 0.973 5.075 4.120 -0.030 0.000 0.314 14 V C -0.009 176.358 176.094 0.455 0.000 1.099 14 V CA -0.863 61.634 62.300 0.328 0.000 0.989 14 V CB 1.317 33.265 31.823 0.208 0.000 1.040 14 V HN 1.681 nan 8.190 nan 0.000 0.434 15 A N 1.946 124.915 122.820 0.248 0.000 2.401 15 A HA 1.025 5.328 4.320 -0.030 0.000 0.310 15 A C -0.073 177.392 177.584 -0.198 0.000 1.075 15 A CA -0.003 52.130 52.037 0.161 0.000 0.746 15 A CB 1.882 21.078 19.000 0.327 0.000 1.277 15 A HN 1.809 nan 8.150 nan 0.000 0.425 16 T N -1.836 112.648 114.554 -0.118 0.000 2.778 16 T HA 0.887 5.220 4.350 -0.030 0.000 0.293 16 T C -0.432 174.266 174.700 -0.005 0.000 1.144 16 T CA -0.187 61.738 62.100 -0.292 0.000 1.010 16 T CB 1.566 70.361 68.868 -0.121 0.000 1.325 16 T HN 2.117 nan 8.240 nan 0.000 0.515 17 A N 0.536 123.324 122.820 -0.053 0.000 2.414 17 A HA 0.728 5.030 4.320 -0.030 0.000 0.306 17 A C 1.208 178.768 177.584 -0.040 0.000 1.054 17 A CA -0.131 51.774 52.037 -0.220 0.000 0.724 17 A CB 1.417 19.948 19.000 -0.783 0.000 1.267 17 A HN 1.470 nan 8.150 nan 0.000 0.418 18 S N 1.359 117.122 115.700 0.106 0.000 2.377 18 S HA -0.325 4.127 4.470 -0.030 0.000 0.224 18 S C 1.684 176.400 174.600 0.192 0.000 1.042 18 S CA 2.280 60.635 58.200 0.258 0.000 1.086 18 S CB -0.968 62.470 63.200 0.396 0.000 0.995 18 S HN 1.007 nan 8.310 nan 0.000 0.428 19 Y N 2.769 123.119 120.300 0.083 0.000 2.333 19 Y HA -0.045 4.487 4.550 -0.030 0.000 0.290 19 Y C 2.658 178.470 175.900 -0.146 0.000 1.144 19 Y CA 1.647 59.758 58.100 0.019 0.000 1.228 19 Y CB -0.435 38.095 38.460 0.117 0.000 0.985 19 Y HN 0.421 nan 8.280 nan 0.000 0.542 20 Q N -0.577 119.089 119.800 -0.223 0.000 2.311 20 Q HA -0.029 4.293 4.340 -0.030 0.000 0.203 20 Q C 1.940 177.859 176.000 -0.135 0.000 0.954 20 Q CA 1.657 57.281 55.803 -0.299 0.000 0.885 20 Q CB 0.106 28.605 28.738 -0.399 0.000 0.963 20 Q HN 0.751 nan 8.270 nan 0.000 0.471 21 I N -4.022 116.496 120.570 -0.088 0.000 4.244 21 I HA 0.157 4.309 4.170 -0.030 0.000 0.318 21 I C 1.525 177.691 176.117 0.082 0.000 1.282 21 I CA 0.090 61.388 61.300 -0.003 0.000 1.276 21 I CB 0.259 38.218 38.000 -0.068 0.000 1.183 21 I HN -0.121 nan 8.210 nan 0.000 0.431 22 E N 2.344 122.590 120.200 0.077 0.000 2.046 22 E HA 0.189 4.522 4.350 -0.030 0.000 0.190 22 E C 1.388 178.036 176.600 0.079 0.000 0.982 22 E CA 0.893 57.406 56.400 0.188 0.000 0.800 22 E CB -0.197 29.632 29.700 0.216 0.000 0.756 22 E HN 0.636 nan 8.360 nan 0.000 0.449 23 G N 0.673 109.424 108.800 -0.081 0.000 2.749 23 G HA2 -0.333 3.609 3.960 -0.030 0.000 0.242 23 G HA3 -0.333 3.609 3.960 -0.030 0.000 0.242 23 G C 0.102 174.899 174.900 -0.173 0.000 1.364 23 G CA -0.150 44.879 45.100 -0.119 0.000 0.888 23 G HN 0.321 nan 8.290 nan 0.000 0.566 24 S N -0.329 115.264 115.700 -0.178 0.000 3.550 24 S HA -0.168 4.284 4.470 -0.030 0.000 0.372 24 S C -0.415 173.959 174.600 -0.376 0.000 0.966 24 S CA 1.395 59.405 58.200 -0.317 0.000 1.229 24 S CB -0.813 62.066 63.200 -0.535 0.000 0.917 24 S HN 1.004 nan 8.310 nan 0.000 0.496 25 P HA -0.031 nan 4.420 nan 0.000 0.220 25 P C 0.861 178.060 177.300 -0.168 0.000 1.148 25 P CA 0.933 63.979 63.100 -0.091 0.000 0.803 25 P CB 0.010 31.786 31.700 0.127 0.000 0.782 26 L N -1.833 119.267 121.223 -0.206 0.000 2.728 26 L HA 0.369 4.691 4.340 -0.030 0.000 0.238 26 L C 1.133 177.898 176.870 -0.175 0.000 1.143 26 L CA -0.590 54.132 54.840 -0.196 0.000 0.937 26 L CB -0.220 41.714 42.059 -0.209 0.000 1.225 26 L HN -0.190 nan 8.230 nan 0.000 0.507 27 A N 0.105 122.772 122.820 -0.256 0.000 2.445 27 A HA 0.173 4.475 4.320 -0.030 0.000 0.242 27 A C 0.495 177.999 177.584 -0.132 0.000 1.075 27 A CA -0.016 51.890 52.037 -0.218 0.000 0.777 27 A CB 0.009 18.786 19.000 -0.372 0.000 1.013 27 A HN 0.506 nan 8.150 nan 0.000 0.493 28 D N 0.534 120.917 120.400 -0.029 0.000 2.723 28 D HA -0.187 4.435 4.640 -0.030 0.000 0.236 28 D C 0.941 177.257 176.300 0.027 0.000 1.138 28 D CA 2.237 56.257 54.000 0.034 0.000 0.676 28 D CB -1.515 39.354 40.800 0.114 0.000 1.069 28 D HN 1.980 nan 8.370 nan 0.000 0.430 29 G N -1.330 107.470 108.800 -0.001 0.000 2.143 29 G HA2 -0.127 3.815 3.960 -0.030 0.000 0.249 29 G HA3 -0.127 3.815 3.960 -0.030 0.000 0.249 29 G C 0.513 175.417 174.900 0.005 0.000 0.981 29 G CA 0.691 45.794 45.100 0.005 0.000 0.665 29 G HN 1.242 nan 8.290 nan 0.000 0.528 30 A N 0.207 123.018 122.820 -0.015 0.000 2.477 30 A HA 0.666 4.968 4.320 -0.030 0.000 0.246 30 A C 1.208 178.773 177.584 -0.031 0.000 1.078 30 A CA 0.965 53.000 52.037 -0.004 0.000 0.770 30 A CB 0.441 19.423 19.000 -0.030 0.000 1.011 30 A HN 1.765 nan 8.150 nan 0.000 0.494 31 G N 1.170 109.966 108.800 -0.006 0.000 2.537 31 G HA2 0.484 4.426 3.960 -0.030 0.000 0.273 31 G HA3 0.484 4.426 3.960 -0.030 0.000 0.273 31 G C 0.210 175.084 174.900 -0.044 0.000 1.189 31 G CA -0.844 44.238 45.100 -0.029 0.000 0.881 31 G HN 0.752 nan 8.290 nan 0.000 0.535 32 M N 0.924 120.482 119.600 -0.070 0.000 2.248 32 M HA 0.195 4.657 4.480 -0.030 0.000 0.337 32 M C 0.959 177.294 176.300 0.059 0.000 1.121 32 M CA 0.018 55.260 55.300 -0.098 0.000 1.155 32 M CB 0.994 33.495 32.600 -0.166 0.000 1.514 32 M HN 0.641 nan 8.290 nan 0.000 0.452 33 S N 2.040 117.811 115.700 0.119 0.000 2.722 33 S HA 0.466 4.918 4.470 -0.030 0.000 0.292 33 S C 0.875 175.610 174.600 0.226 0.000 1.135 33 S CA -1.007 57.305 58.200 0.186 0.000 1.003 33 S CB 0.781 64.118 63.200 0.228 0.000 1.067 33 S HN 0.783 nan 8.310 nan 0.000 0.546 34 I N -3.036 117.669 120.570 0.226 0.000 2.614 34 I HA 0.095 4.247 4.170 -0.030 0.000 0.258 34 I C 1.546 177.684 176.117 0.035 0.000 1.189 34 I CA 0.722 62.126 61.300 0.172 0.000 1.462 34 I CB -0.357 37.682 38.000 0.065 0.000 1.092 34 I HN 0.622 nan 8.210 nan 0.000 0.442 35 W N 0.979 122.278 121.300 -0.002 0.000 2.523 35 W HA -0.028 4.615 4.660 -0.029 0.000 0.278 35 W C 2.674 179.135 176.519 -0.098 0.000 1.236 35 W CA 1.379 58.636 57.345 -0.145 0.000 1.306 35 W CB -0.281 28.844 29.460 -0.559 0.000 1.101 35 W HN 0.266 nan 8.180 nan 0.000 0.577 36 H N -0.068 119.049 119.070 0.079 0.000 2.293 36 H HA -0.203 4.335 4.556 -0.030 0.000 0.300 36 H C 2.408 177.874 175.328 0.231 0.000 1.082 36 H CA 3.146 59.351 56.048 0.262 0.000 1.308 36 H CB -0.330 29.537 29.762 0.174 0.000 1.375 36 H HN -0.003 nan 8.280 nan 0.000 0.495 37 T N -2.204 112.419 114.554 0.116 0.000 2.857 37 T HA -0.179 4.153 4.350 -0.030 0.000 0.266 37 T C 2.002 176.722 174.700 0.034 0.000 1.048 37 T CA 1.118 63.194 62.100 -0.040 0.000 1.139 37 T CB -0.837 67.871 68.868 -0.267 0.000 0.874 37 T HN 0.325 nan 8.240 nan 0.000 0.455 38 F N 3.272 123.164 119.950 -0.096 0.000 2.102 38 F HA -0.059 4.451 4.527 -0.030 0.000 0.298 38 F C 2.673 178.438 175.800 -0.058 0.000 1.105 38 F CA 1.698 59.598 58.000 -0.167 0.000 1.239 38 F CB -0.423 38.293 39.000 -0.474 0.000 0.991 38 F HN 0.334 nan 8.300 nan 0.000 0.474 39 S N -1.699 114.069 115.700 0.113 0.000 2.461 39 S HA -0.140 4.312 4.470 -0.030 0.000 0.228 39 S C 1.739 176.253 174.600 -0.144 0.000 1.005 39 S CA 0.805 59.054 58.200 0.082 0.000 0.942 39 S CB -0.926 62.497 63.200 0.372 0.000 0.776 39 S HN 0.524 nan 8.310 nan 0.000 0.514 40 H N 1.412 120.403 119.070 -0.133 0.000 2.547 40 H HA 0.193 4.731 4.556 -0.030 0.000 0.266 40 H C -0.136 175.103 175.328 -0.148 0.000 0.988 40 H CA 0.652 56.595 56.048 -0.176 0.000 1.147 40 H CB -0.002 29.577 29.762 -0.305 0.000 1.365 40 H HN 0.381 nan 8.280 nan 0.000 0.589 41 T N 3.674 118.167 114.554 -0.102 0.000 2.743 41 T HA 0.195 4.527 4.350 -0.030 0.000 0.293 41 T C -2.326 172.279 174.700 -0.158 0.000 0.945 41 T CA -1.391 60.628 62.100 -0.135 0.000 1.030 41 T CB 1.606 70.357 68.868 -0.196 0.000 0.912 41 T HN 0.073 nan 8.240 nan 0.000 0.483 42 P HA 0.269 nan 4.420 nan 0.000 0.265 42 P C 1.063 178.304 177.300 -0.098 0.000 1.193 42 P CA 0.711 63.762 63.100 -0.082 0.000 0.765 42 P CB 0.420 32.091 31.700 -0.049 0.000 0.823 43 G N 2.904 111.653 108.800 -0.086 0.000 2.194 43 G HA2 -0.250 3.693 3.960 -0.030 0.000 0.236 43 G HA3 -0.250 3.693 3.960 -0.030 0.000 0.236 43 G C 1.137 175.974 174.900 -0.105 0.000 0.987 43 G CA -0.052 45.004 45.100 -0.073 0.000 0.635 43 G HN 0.474 nan 8.290 nan 0.000 0.520 44 N N -0.340 118.234 118.700 -0.209 0.000 2.368 44 N HA 0.227 4.949 4.740 -0.030 0.000 0.176 44 N C 0.619 176.077 175.510 -0.087 0.000 1.021 44 N CA 1.280 54.126 53.050 -0.339 0.000 0.888 44 N CB 0.503 38.360 38.487 -1.050 0.000 0.995 44 N HN 0.413 nan 8.380 nan 0.000 0.437 45 V N 1.185 121.093 119.914 -0.009 0.000 2.680 45 V HA 0.242 4.344 4.120 -0.030 0.000 0.309 45 V C 0.268 176.412 176.094 0.083 0.000 1.052 45 V CA -1.199 61.182 62.300 0.135 0.000 0.908 45 V CB 2.647 34.633 31.823 0.272 0.000 1.001 45 V HN -0.071 nan 8.190 nan 0.000 0.431 46 K N 3.157 123.605 120.400 0.080 0.000 2.524 46 K HA 0.012 4.315 4.320 -0.030 0.000 0.279 46 K C 0.674 177.308 176.600 0.056 0.000 0.993 46 K CA 0.523 56.841 56.287 0.052 0.000 1.030 46 K CB -0.008 32.514 32.500 0.036 0.000 0.891 46 K HN 0.786 nan 8.250 nan 0.000 0.488 47 N N 1.275 120.001 118.700 0.043 0.000 2.732 47 N HA -0.211 4.511 4.740 -0.030 0.000 0.250 47 N C 0.525 176.063 175.510 0.045 0.000 1.097 47 N CA 1.342 54.418 53.050 0.044 0.000 0.812 47 N CB -1.537 36.984 38.487 0.057 0.000 1.148 47 N HN 1.012 nan 8.380 nan 0.000 0.572 48 G N -0.340 108.483 108.800 0.039 0.000 2.203 48 G HA2 -0.322 3.620 3.960 -0.030 0.000 0.263 48 G HA3 -0.322 3.620 3.960 -0.030 0.000 0.263 48 G C -0.258 174.667 174.900 0.043 0.000 1.012 48 G CA 0.582 45.694 45.100 0.020 0.000 0.749 48 G HN 0.529 nan 8.290 nan 0.000 0.512 49 D N 0.486 120.961 120.400 0.124 0.000 2.382 49 D HA 0.526 5.148 4.640 -0.030 0.000 0.240 49 D C 1.170 177.595 176.300 0.208 0.000 1.146 49 D CA 1.246 55.377 54.000 0.218 0.000 0.897 49 D CB 1.229 42.218 40.800 0.315 0.000 1.197 49 D HN 0.578 nan 8.370 nan 0.000 0.432 50 T N -2.911 111.669 114.554 0.045 0.000 2.831 50 T HA 0.605 4.937 4.350 -0.030 0.000 0.287 50 T C 0.759 175.094 174.700 -0.609 0.000 1.070 50 T CA -0.886 61.058 62.100 -0.260 0.000 1.010 50 T CB 1.504 70.145 68.868 -0.379 0.000 1.264 50 T HN 0.181 nan 8.240 nan 0.000 0.532 51 G N -0.316 108.017 108.800 -0.777 0.000 3.448 51 G HA2 0.217 4.159 3.960 -0.030 0.000 0.261 51 G HA3 0.217 4.159 3.960 -0.030 0.000 0.261 51 G C 0.442 175.062 174.900 -0.467 0.000 1.173 51 G CA -0.227 44.242 45.100 -1.052 0.000 0.835 51 G HN 0.707 nan 8.290 nan 0.000 0.534 52 D N 0.184 120.482 120.400 -0.170 0.000 2.123 52 D HA -0.103 4.519 4.640 -0.030 0.000 0.196 52 D C 2.358 178.614 176.300 -0.075 0.000 0.992 52 D CA 1.007 54.995 54.000 -0.020 0.000 0.833 52 D CB 0.385 41.217 40.800 0.053 0.000 0.954 52 D HN 0.277 nan 8.370 nan 0.000 0.455 53 V N -0.753 119.097 119.914 -0.106 0.000 2.948 53 V HA 0.367 4.470 4.120 -0.030 0.000 0.234 53 V C 1.326 177.369 176.094 -0.085 0.000 1.205 53 V CA 0.636 62.882 62.300 -0.089 0.000 1.234 53 V CB -0.138 31.626 31.823 -0.099 0.000 1.020 53 V HN 0.306 nan 8.190 nan 0.000 0.491 54 A N 0.245 122.996 122.820 -0.115 0.000 5.308 54 A HA -0.385 3.917 4.320 -0.030 0.000 0.321 54 A C 1.448 179.068 177.584 0.060 0.000 1.849 54 A CA 1.996 54.039 52.037 0.011 0.000 0.713 54 A CB -2.052 16.953 19.000 0.009 0.000 1.360 54 A HN 0.705 nan 8.150 nan 0.000 0.384 55 C N -0.026 119.366 119.300 0.153 0.000 2.791 55 C HA 0.466 4.908 4.460 -0.030 0.000 0.270 55 C C 0.971 176.046 174.990 0.141 0.000 1.257 55 C CA 0.932 60.059 59.018 0.182 0.000 1.699 55 C CB -0.981 26.860 27.740 0.169 0.000 1.904 55 C HN 1.086 nan 8.230 nan 0.000 0.603 56 D N 0.522 120.995 120.400 0.121 0.000 2.708 56 D HA -0.270 4.352 4.640 -0.030 0.000 0.236 56 D C 0.631 177.052 176.300 0.202 0.000 1.146 56 D CA 0.971 55.050 54.000 0.131 0.000 0.662 56 D CB -1.579 39.270 40.800 0.080 0.000 1.059 56 D HN 0.759 nan 8.370 nan 0.000 0.428 57 H N -1.380 117.787 119.070 0.162 0.000 2.491 57 H HA -0.109 4.429 4.556 -0.030 0.000 0.290 57 H C 1.679 177.240 175.328 0.388 0.000 1.050 57 H CA 1.791 57.982 56.048 0.238 0.000 1.309 57 H CB -0.144 29.757 29.762 0.231 0.000 1.392 57 H HN 0.449 nan 8.280 nan 0.000 0.554 58 Y N 0.544 120.967 120.300 0.206 0.000 2.256 58 Y HA -0.226 4.306 4.550 -0.030 0.000 0.288 58 Y C 1.560 177.580 175.900 0.201 0.000 1.155 58 Y CA 1.860 59.960 58.100 0.000 0.000 1.203 58 Y CB -0.040 38.288 38.460 -0.220 0.000 0.980 58 Y HN 0.365 nan 8.280 nan 0.000 0.530 59 N N -0.762 118.069 118.700 0.218 0.000 2.454 59 N HA 0.066 4.788 4.740 -0.030 0.000 0.177 59 N C 0.896 176.419 175.510 0.023 0.000 1.049 59 N CA 0.517 53.652 53.050 0.141 0.000 0.887 59 N CB 0.057 38.602 38.487 0.097 0.000 1.095 59 N HN 0.313 nan 8.380 nan 0.000 0.446 60 R N 1.128 121.616 120.500 -0.020 0.000 2.515 60 R HA 0.136 4.459 4.340 -0.030 0.000 0.294 60 R C 1.460 177.573 176.300 -0.311 0.000 1.021 60 R CA -0.287 55.707 56.100 -0.177 0.000 1.081 60 R CB -0.115 30.146 30.300 -0.066 0.000 1.263 60 R HN 0.360 nan 8.270 nan 0.000 0.557 61 W N 1.156 122.210 121.300 -0.410 0.000 2.342 61 W HA -0.168 4.474 4.660 -0.030 0.000 0.297 61 W C 1.176 177.496 176.519 -0.331 0.000 1.213 61 W CA 0.765 57.700 57.345 -0.683 0.000 1.251 61 W CB -0.643 28.390 29.460 -0.712 0.000 1.136 61 W HN 0.039 nan 8.180 nan 0.000 0.526 62 K N 1.407 121.141 120.400 -1.109 0.000 2.025 62 K HA -0.256 4.046 4.320 -0.030 0.000 0.207 62 K C 2.288 178.635 176.600 -0.421 0.000 1.049 62 K CA 2.023 57.792 56.287 -0.863 0.000 0.933 62 K CB -0.480 31.319 32.500 -1.168 0.000 0.714 62 K HN 0.181 nan 8.250 nan 0.000 0.438 63 E N 0.563 120.535 120.200 -0.380 0.000 2.070 63 E HA -0.254 4.078 4.350 -0.030 0.000 0.197 63 E C 1.337 177.845 176.600 -0.154 0.000 1.004 63 E CA 1.955 58.222 56.400 -0.221 0.000 0.805 63 E CB -0.051 29.539 29.700 -0.183 0.000 0.744 63 E HN 0.302 nan 8.360 nan 0.000 0.451 64 D N 0.358 120.683 120.400 -0.126 0.000 2.144 64 D HA -0.128 4.494 4.640 -0.030 0.000 0.199 64 D C 2.099 178.328 176.300 -0.118 0.000 0.984 64 D CA 0.993 54.957 54.000 -0.061 0.000 0.834 64 D CB -0.179 40.682 40.800 0.103 0.000 0.955 64 D HN 0.349 nan 8.370 nan 0.000 0.465 65 I N 0.974 121.469 120.570 -0.125 0.000 2.394 65 I HA -0.197 3.955 4.170 -0.030 0.000 0.251 65 I C 2.146 178.195 176.117 -0.115 0.000 1.136 65 I CA 0.946 62.157 61.300 -0.148 0.000 1.425 65 I CB -0.112 37.843 38.000 -0.075 0.000 1.079 65 I HN -0.052 nan 8.210 nan 0.000 0.425 66 E N 0.849 120.981 120.200 -0.114 0.000 2.153 66 E HA -0.188 4.144 4.350 -0.030 0.000 0.194 66 E C 2.257 178.813 176.600 -0.073 0.000 0.988 66 E CA 1.127 57.472 56.400 -0.091 0.000 0.811 66 E CB -0.020 29.617 29.700 -0.105 0.000 0.746 66 E HN 0.503 nan 8.360 nan 0.000 0.466 67 I N 0.877 121.399 120.570 -0.081 0.000 2.226 67 I HA -0.271 3.881 4.170 -0.030 0.000 0.245 67 I C 2.260 178.343 176.117 -0.057 0.000 1.100 67 I CA 1.002 62.263 61.300 -0.065 0.000 1.374 67 I CB -0.310 37.647 38.000 -0.072 0.000 1.057 67 I HN 0.124 nan 8.210 nan 0.000 0.413 68 I N 0.629 121.150 120.570 -0.080 0.000 2.127 68 I HA -0.321 3.832 4.170 -0.030 0.000 0.241 68 I C 2.665 178.766 176.117 -0.026 0.000 1.075 68 I CA 1.625 62.891 61.300 -0.057 0.000 1.334 68 I CB -0.577 37.357 38.000 -0.111 0.000 1.040 68 I HN 0.299 nan 8.210 nan 0.000 0.405 69 E N 1.354 121.533 120.200 -0.035 0.000 2.038 69 E HA -0.255 4.077 4.350 -0.030 0.000 0.195 69 E C 2.404 178.995 176.600 -0.014 0.000 1.000 69 E CA 1.905 58.294 56.400 -0.019 0.000 0.803 69 E CB 0.121 29.806 29.700 -0.024 0.000 0.750 69 E HN 0.210 nan 8.360 nan 0.000 0.448 70 K N -0.025 120.365 120.400 -0.018 0.000 2.147 70 K HA -0.069 4.233 4.320 -0.030 0.000 0.205 70 K C 2.047 178.651 176.600 0.007 0.000 1.049 70 K CA 1.185 57.469 56.287 -0.004 0.000 0.936 70 K CB -0.403 32.097 32.500 -0.001 0.000 0.722 70 K HN 0.335 nan 8.250 nan 0.000 0.446 71 L N -0.826 120.398 121.223 0.001 0.000 2.558 71 L HA 0.229 4.552 4.340 -0.030 0.000 0.225 71 L C 1.764 178.621 176.870 -0.022 0.000 1.128 71 L CA 0.652 55.495 54.840 0.005 0.000 0.868 71 L CB -0.283 41.786 42.059 0.017 0.000 1.006 71 L HN 0.527 nan 8.230 nan 0.000 0.454 72 G N 0.145 108.934 108.800 -0.018 0.000 2.189 72 G HA2 -0.285 3.657 3.960 -0.030 0.000 0.267 72 G HA3 -0.285 3.657 3.960 -0.030 0.000 0.267 72 G C 0.457 175.341 174.900 -0.026 0.000 0.975 72 G CA 0.231 45.313 45.100 -0.029 0.000 0.644 72 G HN 0.130 nan 8.290 nan 0.000 0.537 73 V N 0.295 120.207 119.914 -0.004 0.000 2.720 73 V HA 0.351 4.454 4.120 -0.030 0.000 0.307 73 V C 1.827 177.958 176.094 0.063 0.000 1.071 73 V CA 2.216 64.542 62.300 0.043 0.000 1.199 73 V CB 0.763 32.667 31.823 0.135 0.000 0.900 73 V HN 0.828 nan 8.190 nan 0.000 0.494 74 K N 2.907 123.354 120.400 0.077 0.000 2.352 74 K HA 0.698 5.001 4.320 -0.030 0.000 0.194 74 K C 0.625 177.281 176.600 0.093 0.000 1.038 74 K CA 0.891 57.225 56.287 0.077 0.000 1.023 74 K CB 0.428 32.977 32.500 0.081 0.000 0.840 74 K HN 1.110 nan 8.250 nan 0.000 0.519 75 A N -0.301 122.565 122.820 0.077 0.000 2.454 75 A HA 0.707 5.009 4.320 -0.030 0.000 0.302 75 A C -1.744 176.047 177.584 0.344 0.000 1.079 75 A CA -0.639 51.492 52.037 0.157 0.000 0.731 75 A CB 1.090 20.065 19.000 -0.043 0.000 1.299 75 A HN 0.519 nan 8.150 nan 0.000 0.413 76 Y N 1.465 121.959 120.300 0.324 0.000 2.326 76 Y HA 0.549 5.081 4.550 -0.030 0.000 0.329 76 Y C -0.085 176.078 175.900 0.438 0.000 0.973 76 Y CA -0.963 57.353 58.100 0.361 0.000 1.162 76 Y CB 1.269 39.889 38.460 0.267 0.000 1.147 76 Y HN 0.752 nan 8.280 nan 0.000 0.456 77 R N 7.406 128.007 120.500 0.167 0.000 2.202 77 R HA 0.484 4.806 4.340 -0.030 0.000 0.334 77 R C -1.645 174.419 176.300 -0.394 0.000 1.036 77 R CA -0.249 55.718 56.100 -0.221 0.000 0.878 77 R CB 0.102 30.106 30.300 -0.493 0.000 1.067 77 R HN 0.576 nan 8.270 nan 0.000 0.457 78 F N 0.949 120.549 119.950 -0.584 0.000 2.613 78 F HA 0.607 5.116 4.527 -0.031 0.000 0.314 78 F C -0.885 174.781 175.800 -0.223 0.000 1.075 78 F CA -1.158 56.531 58.000 -0.519 0.000 0.945 78 F CB 1.403 39.953 39.000 -0.750 0.000 1.310 78 F HN 0.363 nan 8.300 nan 0.000 0.467 79 S N 1.705 117.411 115.700 0.010 0.000 2.621 79 S HA 0.786 5.238 4.470 -0.030 0.000 0.302 79 S C -0.925 173.733 174.600 0.096 0.000 1.093 79 S CA -0.693 57.506 58.200 -0.001 0.000 1.017 79 S CB 1.419 64.683 63.200 0.108 0.000 1.077 79 S HN 0.730 nan 8.310 nan 0.000 0.517 80 I N 2.147 122.712 120.570 -0.008 0.000 2.359 80 I HA 0.286 4.438 4.170 -0.030 0.000 0.294 80 I C 0.408 176.676 176.117 0.253 0.000 0.987 80 I CA -0.432 60.776 61.300 -0.154 0.000 1.225 80 I CB 1.926 39.759 38.000 -0.278 0.000 1.366 80 I HN 0.756 nan 8.210 nan 0.000 0.466 81 S N 6.541 122.482 115.700 0.401 0.000 2.414 81 S HA -0.021 4.432 4.470 -0.030 0.000 0.290 81 S C 0.895 175.788 174.600 0.488 0.000 1.160 81 S CA -0.316 58.175 58.200 0.486 0.000 1.069 81 S CB 0.111 63.622 63.200 0.519 0.000 1.012 81 S HN 0.685 nan 8.310 nan 0.000 0.510 82 W N 7.586 128.996 121.300 0.184 0.000 2.302 82 W HA -0.075 4.567 4.660 -0.030 0.000 0.320 82 W C -1.310 175.177 176.519 -0.053 0.000 1.241 82 W CA 1.443 58.670 57.345 -0.198 0.000 1.264 82 W CB -1.703 27.515 29.460 -0.403 0.000 1.154 82 W HN 0.617 nan 8.180 nan 0.000 0.483 83 P HA -0.092 nan 4.420 nan 0.000 0.237 83 P C 1.379 178.789 177.300 0.183 0.000 1.178 83 P CA 1.322 64.509 63.100 0.145 0.000 0.766 83 P CB -0.284 31.457 31.700 0.068 0.000 0.876 84 R N -0.599 120.066 120.500 0.275 0.000 2.115 84 R HA 0.031 4.354 4.340 -0.030 0.000 0.226 84 R C 2.060 178.548 176.300 0.312 0.000 1.100 84 R CA 0.871 57.142 56.100 0.285 0.000 0.980 84 R CB -0.255 30.292 30.300 0.411 0.000 0.875 84 R HN 0.206 nan 8.270 nan 0.000 0.445 85 I N 0.233 121.022 120.570 0.365 0.000 2.429 85 I HA -0.012 4.140 4.170 -0.030 0.000 0.247 85 I C 0.843 177.113 176.117 0.255 0.000 1.099 85 I CA 0.994 62.499 61.300 0.342 0.000 1.422 85 I CB -0.249 38.005 38.000 0.423 0.000 1.112 85 I HN 0.024 nan 8.210 nan 0.000 0.430 86 L N 1.742 123.127 121.223 0.270 0.000 2.417 86 L HA 0.278 4.600 4.340 -0.030 0.000 0.259 86 L C -1.781 175.155 176.870 0.110 0.000 1.023 86 L CA -1.194 53.765 54.840 0.198 0.000 0.901 86 L CB 1.762 43.987 42.059 0.277 0.000 1.227 86 L HN -0.144 nan 8.230 nan 0.000 0.454 87 P HA -0.158 nan 4.420 nan 0.000 0.218 87 P C 0.613 177.887 177.300 -0.043 0.000 1.148 87 P CA 1.281 64.392 63.100 0.019 0.000 0.822 87 P CB 0.319 32.030 31.700 0.019 0.000 0.784 88 E N -1.778 118.387 120.200 -0.058 0.000 2.419 88 E HA 0.235 4.567 4.350 -0.030 0.000 0.190 88 E C 1.378 177.846 176.600 -0.219 0.000 1.040 88 E CA 0.301 56.626 56.400 -0.124 0.000 0.900 88 E CB -0.312 29.330 29.700 -0.096 0.000 1.054 88 E HN 0.130 nan 8.360 nan 0.000 0.462 89 G N 1.659 110.325 108.800 -0.223 0.000 2.708 89 G HA2 -0.366 3.576 3.960 -0.030 0.000 0.229 89 G HA3 -0.366 3.576 3.960 -0.030 0.000 0.229 89 G C 0.733 175.642 174.900 0.015 0.000 1.236 89 G CA 0.953 45.855 45.100 -0.331 0.000 0.749 89 G HN 0.454 nan 8.290 nan 0.000 0.515 90 T N -2.988 111.526 114.554 -0.067 0.000 2.887 90 T HA 0.850 5.182 4.350 -0.030 0.000 0.292 90 T C 1.118 175.828 174.700 0.017 0.000 1.087 90 T CA 0.835 62.957 62.100 0.036 0.000 1.009 90 T CB 1.968 70.828 68.868 -0.014 0.000 1.203 90 T HN 2.362 nan 8.240 nan 0.000 0.518 91 G N 1.028 109.854 108.800 0.044 0.000 2.848 91 G HA2 -0.119 3.823 3.960 -0.030 0.000 0.246 91 G HA3 -0.119 3.823 3.960 -0.030 0.000 0.246 91 G C 0.047 174.968 174.900 0.036 0.000 1.374 91 G CA -0.043 45.073 45.100 0.027 0.000 0.982 91 G HN 1.162 nan 8.290 nan 0.000 0.563 92 R N 0.342 120.859 120.500 0.027 0.000 2.421 92 R HA 0.505 4.827 4.340 -0.030 0.000 0.305 92 R C 0.561 176.893 176.300 0.053 0.000 1.039 92 R CA 0.520 56.640 56.100 0.033 0.000 1.003 92 R CB 0.098 30.413 30.300 0.024 0.000 0.959 92 R HN 1.142 nan 8.270 nan 0.000 0.427 93 V N 4.790 124.737 119.914 0.055 0.000 2.583 93 V HA 0.217 4.319 4.120 -0.030 0.000 0.287 93 V C 0.562 176.704 176.094 0.080 0.000 1.051 93 V CA -0.548 61.796 62.300 0.074 0.000 1.010 93 V CB 1.382 33.236 31.823 0.053 0.000 0.988 93 V HN 0.901 nan 8.190 nan 0.000 0.478 94 N N 3.121 121.888 118.700 0.111 0.000 2.462 94 N HA 0.154 4.876 4.740 -0.030 0.000 0.242 94 N C 0.700 176.288 175.510 0.130 0.000 1.010 94 N CA -0.268 52.850 53.050 0.114 0.000 0.939 94 N CB 1.480 40.045 38.487 0.130 0.000 1.127 94 N HN 0.651 nan 8.380 nan 0.000 0.509 95 Q N 3.757 123.619 119.800 0.102 0.000 2.135 95 Q HA -0.096 4.227 4.340 -0.030 0.000 0.204 95 Q C 0.910 176.990 176.000 0.133 0.000 0.981 95 Q CA 1.870 57.736 55.803 0.105 0.000 0.856 95 Q CB 0.116 28.899 28.738 0.076 0.000 0.902 95 Q HN 0.625 nan 8.270 nan 0.000 0.425 96 K N -1.124 119.352 120.400 0.127 0.000 2.211 96 K HA -0.045 4.257 4.320 -0.030 0.000 0.203 96 K C 1.893 178.614 176.600 0.201 0.000 1.050 96 K CA 0.955 57.326 56.287 0.140 0.000 0.945 96 K CB -0.254 32.316 32.500 0.117 0.000 0.732 96 K HN 0.402 nan 8.250 nan 0.000 0.451 97 G N 1.166 110.111 108.800 0.242 0.000 2.408 97 G HA2 -0.164 3.778 3.960 -0.030 0.000 0.215 97 G HA3 -0.164 3.778 3.960 -0.030 0.000 0.215 97 G C 1.461 176.650 174.900 0.480 0.000 1.156 97 G CA 0.201 45.517 45.100 0.361 0.000 0.793 97 G HN 0.065 nan 8.290 nan 0.000 0.535 98 L N 0.567 122.025 121.223 0.391 0.000 2.012 98 L HA -0.091 4.232 4.340 -0.030 0.000 0.210 98 L C 2.567 179.675 176.870 0.396 0.000 1.073 98 L CA 1.285 56.399 54.840 0.457 0.000 0.748 98 L CB -0.423 41.779 42.059 0.239 0.000 0.891 98 L HN 0.085 nan 8.230 nan 0.000 0.431 99 D N -0.169 120.370 120.400 0.233 0.000 2.116 99 D HA -0.250 4.372 4.640 -0.030 0.000 0.193 99 D C 1.877 178.186 176.300 0.014 0.000 0.998 99 D CA 1.327 55.398 54.000 0.118 0.000 0.836 99 D CB -0.347 40.505 40.800 0.087 0.000 0.951 99 D HN 0.201 nan 8.370 nan 0.000 0.449 100 F N 0.407 120.265 119.950 -0.153 0.000 2.095 100 F HA -0.273 4.237 4.527 -0.029 0.000 0.298 100 F C 1.994 177.464 175.800 -0.550 0.000 1.104 100 F CA 1.447 59.170 58.000 -0.462 0.000 1.232 100 F CB -0.537 38.156 39.000 -0.512 0.000 0.987 100 F HN -0.020 nan 8.300 nan 0.000 0.475 101 Y N -0.052 120.103 120.300 -0.241 0.000 2.365 101 Y HA -0.063 4.469 4.550 -0.030 0.000 0.293 101 Y C 2.434 178.041 175.900 -0.488 0.000 1.119 101 Y CA 1.052 58.873 58.100 -0.463 0.000 1.203 101 Y CB -1.051 37.257 38.460 -0.253 0.000 1.026 101 Y HN 0.046 nan 8.280 nan 0.000 0.549 102 N N 0.551 119.188 118.700 -0.104 0.000 2.104 102 N HA -0.165 4.557 4.740 -0.030 0.000 0.190 102 N C 1.800 177.209 175.510 -0.169 0.000 1.024 102 N CA 1.281 54.304 53.050 -0.045 0.000 0.853 102 N CB -0.276 38.311 38.487 0.166 0.000 1.008 102 N HN 0.373 nan 8.380 nan 0.000 0.424 103 R N 0.378 120.688 120.500 -0.316 0.000 2.105 103 R HA -0.020 4.302 4.340 -0.030 0.000 0.239 103 R C 2.243 178.254 176.300 -0.481 0.000 1.135 103 R CA 0.848 56.694 56.100 -0.423 0.000 0.967 103 R CB -0.273 29.595 30.300 -0.720 0.000 0.861 103 R HN 0.285 nan 8.270 nan 0.000 0.442 104 I N 0.413 120.588 120.570 -0.657 0.000 2.286 104 I HA -0.242 3.910 4.170 -0.030 0.000 0.245 104 I C 2.215 178.188 176.117 -0.240 0.000 1.104 104 I CA 1.172 62.179 61.300 -0.487 0.000 1.397 104 I CB -0.125 37.456 38.000 -0.698 0.000 1.072 104 I HN 0.087 nan 8.210 nan 0.000 0.417 105 I N 0.718 121.164 120.570 -0.207 0.000 2.142 105 I HA -0.327 3.825 4.170 -0.030 0.000 0.240 105 I C 2.072 178.181 176.117 -0.013 0.000 1.078 105 I CA 1.473 62.736 61.300 -0.062 0.000 1.343 105 I CB -0.489 37.468 38.000 -0.073 0.000 1.046 105 I HN 0.230 nan 8.210 nan 0.000 0.405 106 D N 0.308 120.693 120.400 -0.024 0.000 2.149 106 D HA -0.150 4.472 4.640 -0.030 0.000 0.198 106 D C 2.224 178.545 176.300 0.035 0.000 0.990 106 D CA 1.659 55.670 54.000 0.018 0.000 0.839 106 D CB -0.454 40.357 40.800 0.020 0.000 0.948 106 D HN 0.310 nan 8.370 nan 0.000 0.460 107 T N 1.118 115.698 114.554 0.043 0.000 2.737 107 T HA -0.041 4.291 4.350 -0.030 0.000 0.265 107 T C 2.278 177.011 174.700 0.055 0.000 1.038 107 T CA 0.472 62.618 62.100 0.077 0.000 1.144 107 T CB -0.262 68.708 68.868 0.170 0.000 0.866 107 T HN 0.103 nan 8.240 nan 0.000 0.434 108 L N 0.148 121.402 121.223 0.051 0.000 2.046 108 L HA -0.082 4.240 4.340 -0.030 0.000 0.208 108 L C 2.364 179.279 176.870 0.074 0.000 1.077 108 L CA 0.911 55.795 54.840 0.072 0.000 0.747 108 L CB -0.519 41.612 42.059 0.121 0.000 0.896 108 L HN 0.196 nan 8.230 nan 0.000 0.432 109 L N -0.555 120.708 121.223 0.067 0.000 2.093 109 L HA -0.174 4.149 4.340 -0.030 0.000 0.208 109 L C 2.502 179.403 176.870 0.052 0.000 1.085 109 L CA 1.523 56.401 54.840 0.063 0.000 0.755 109 L CB -0.533 41.563 42.059 0.060 0.000 0.904 109 L HN 0.190 nan 8.230 nan 0.000 0.435 110 E N -0.178 120.050 120.200 0.046 0.000 2.097 110 E HA -0.253 4.080 4.350 -0.030 0.000 0.196 110 E C 1.517 178.136 176.600 0.033 0.000 1.000 110 E CA 1.295 57.718 56.400 0.038 0.000 0.804 110 E CB -0.021 29.701 29.700 0.036 0.000 0.740 110 E HN 0.464 nan 8.360 nan 0.000 0.454 111 K N -0.630 119.791 120.400 0.034 0.000 2.417 111 K HA 0.119 4.421 4.320 -0.030 0.000 0.196 111 K C 0.742 177.363 176.600 0.036 0.000 1.023 111 K CA 0.445 56.748 56.287 0.027 0.000 1.122 111 K CB 0.869 33.379 32.500 0.017 0.000 0.850 111 K HN 0.188 nan 8.250 nan 0.000 0.521 112 G N 2.428 111.256 108.800 0.046 0.000 2.249 112 G HA2 -0.265 3.677 3.960 -0.030 0.000 0.273 112 G HA3 -0.265 3.677 3.960 -0.030 0.000 0.273 112 G C -0.033 174.909 174.900 0.069 0.000 1.036 112 G CA 0.033 45.165 45.100 0.055 0.000 0.824 112 G HN 0.305 nan 8.290 nan 0.000 0.504 113 I N 1.009 121.629 120.570 0.083 0.000 2.331 113 I HA 0.292 4.444 4.170 -0.030 0.000 0.292 113 I C 0.703 176.913 176.117 0.155 0.000 0.998 113 I CA -0.581 60.789 61.300 0.117 0.000 1.267 113 I CB 1.581 39.653 38.000 0.120 0.000 1.386 113 I HN -0.013 nan 8.210 nan 0.000 0.476 114 T N 8.182 122.842 114.554 0.177 0.000 2.752 114 T HA 0.195 4.527 4.350 -0.030 0.000 0.295 114 T C -2.303 172.577 174.700 0.300 0.000 0.923 114 T CA -0.967 61.258 62.100 0.209 0.000 1.112 114 T CB 0.212 69.216 68.868 0.227 0.000 0.884 114 T HN 0.371 nan 8.240 nan 0.000 0.525 115 P HA 0.270 nan 4.420 nan 0.000 0.276 115 P C -0.972 176.374 177.300 0.077 0.000 1.243 115 P CA -0.450 62.787 63.100 0.228 0.000 0.768 115 P CB 0.337 32.131 31.700 0.157 0.000 0.856 116 F N 2.934 122.761 119.950 -0.204 0.000 2.332 116 F HA 0.210 4.720 4.527 -0.028 0.000 0.368 116 F C 0.271 175.670 175.800 -0.668 0.000 1.110 116 F CA -0.760 56.992 58.000 -0.413 0.000 1.087 116 F CB 1.323 40.069 39.000 -0.423 0.000 1.235 116 F HN 0.015 nan 8.300 nan 0.000 0.470 117 V N 3.540 122.995 119.914 -0.764 0.000 2.383 117 V HA 0.254 4.356 4.120 -0.030 0.000 0.275 117 V C 0.166 176.006 176.094 -0.423 0.000 1.036 117 V CA -0.520 61.232 62.300 -0.913 0.000 0.889 117 V CB 1.347 32.449 31.823 -1.201 0.000 0.985 117 V HN 0.664 nan 8.190 nan 0.000 0.459 118 T N 6.959 121.321 114.554 -0.321 0.000 2.723 118 T HA 0.369 4.701 4.350 -0.030 0.000 0.297 118 T C 1.445 176.176 174.700 0.051 0.000 0.925 118 T CA -0.136 61.929 62.100 -0.060 0.000 1.030 118 T CB 0.674 69.549 68.868 0.012 0.000 0.905 118 T HN 0.421 nan 8.240 nan 0.000 0.502 119 I N 1.742 122.416 120.570 0.174 0.000 2.202 119 I HA -0.082 4.071 4.170 -0.030 0.000 0.242 119 I C 0.470 176.891 176.117 0.507 0.000 1.091 119 I CA 1.281 62.712 61.300 0.218 0.000 1.368 119 I CB 0.056 38.105 38.000 0.082 0.000 1.058 119 I HN 0.551 nan 8.210 nan 0.000 0.410 120 Y N 0.134 120.690 120.300 0.426 0.000 2.363 120 Y HA 0.330 4.862 4.550 -0.030 0.000 0.325 120 Y C -0.230 175.902 175.900 0.386 0.000 0.984 120 Y CA -0.909 57.521 58.100 0.551 0.000 1.248 120 Y CB 0.588 39.470 38.460 0.704 0.000 1.116 120 Y HN 0.028 nan 8.280 nan 0.000 0.470 121 H N 6.162 125.114 119.070 -0.198 0.000 2.534 121 H HA 0.210 4.748 4.556 -0.030 0.000 0.250 121 H C -0.794 174.286 175.328 -0.413 0.000 1.256 121 H CA -0.088 55.735 56.048 -0.376 0.000 1.000 121 H CB 0.071 29.685 29.762 -0.247 0.000 1.801 121 H HN 0.844 nan 8.280 nan 0.000 0.569 122 W N -0.192 120.599 121.300 -0.848 0.000 0.993 122 W HA -0.199 4.444 4.660 -0.029 0.000 0.236 122 W C -0.437 176.115 176.519 0.055 0.000 0.980 122 W CA 0.538 57.626 57.345 -0.429 0.000 0.372 122 W CB -2.042 27.270 29.460 -0.248 0.000 1.986 122 W HN 0.548 nan 8.180 nan 0.000 1.080 123 D N 1.512 122.071 120.400 0.264 0.000 2.741 123 D HA 0.397 5.019 4.640 -0.030 0.000 0.233 123 D C 0.306 176.888 176.300 0.470 0.000 1.160 123 D CA -0.300 53.964 54.000 0.440 0.000 1.003 123 D CB -0.287 40.760 40.800 0.412 0.000 1.064 123 D HN 0.100 nan 8.370 nan 0.000 0.503 124 L N 1.214 122.776 121.223 0.565 0.000 2.485 124 L HA 0.224 4.546 4.340 -0.030 0.000 0.275 124 L C -2.343 174.536 176.870 0.015 0.000 1.207 124 L CA -1.153 53.899 54.840 0.354 0.000 0.855 124 L CB 0.271 42.496 42.059 0.277 0.000 1.114 124 L HN 0.002 nan 8.230 nan 0.000 0.485 125 P HA -0.062 nan 4.420 nan 0.000 0.264 125 P C 0.085 177.270 177.300 -0.191 0.000 1.193 125 P CA 0.247 63.169 63.100 -0.297 0.000 0.763 125 P CB 0.246 31.577 31.700 -0.615 0.000 0.810 126 F N 4.857 124.705 119.950 -0.170 0.000 2.161 126 F HA -0.248 4.261 4.527 -0.030 0.000 0.300 126 F C 2.112 177.798 175.800 -0.190 0.000 1.089 126 F CA 2.051 59.970 58.000 -0.135 0.000 1.282 126 F CB -0.758 38.200 39.000 -0.071 0.000 1.010 126 F HN 0.362 nan 8.300 nan 0.000 0.485 127 A N 0.235 122.917 122.820 -0.230 0.000 1.978 127 A HA -0.169 4.133 4.320 -0.030 0.000 0.220 127 A C 2.276 179.560 177.584 -0.500 0.000 1.170 127 A CA 1.935 53.770 52.037 -0.337 0.000 0.636 127 A CB -1.062 17.780 19.000 -0.263 0.000 0.810 127 A HN 0.504 nan 8.150 nan 0.000 0.448 128 L N -1.666 119.208 121.223 -0.581 0.000 2.209 128 L HA -0.094 4.228 4.340 -0.030 0.000 0.207 128 L C 2.679 179.264 176.870 -0.475 0.000 1.094 128 L CA 1.058 55.466 54.840 -0.721 0.000 0.790 128 L CB -0.395 41.145 42.059 -0.865 0.000 0.932 128 L HN 0.377 nan 8.230 nan 0.000 0.447 129 Q N 1.028 120.571 119.800 -0.429 0.000 2.135 129 Q HA -0.168 4.154 4.340 -0.030 0.000 0.204 129 Q C 2.140 177.920 176.000 -0.367 0.000 0.981 129 Q CA 1.692 57.293 55.803 -0.338 0.000 0.856 129 Q CB -0.362 28.176 28.738 -0.333 0.000 0.902 129 Q HN 0.461 nan 8.270 nan 0.000 0.425 130 L N -0.234 120.672 121.223 -0.527 0.000 2.265 130 L HA -0.158 4.164 4.340 -0.030 0.000 0.215 130 L C 1.487 178.219 176.870 -0.230 0.000 1.117 130 L CA 1.258 55.858 54.840 -0.400 0.000 0.782 130 L CB -0.218 41.584 42.059 -0.428 0.000 0.914 130 L HN 0.119 nan 8.230 nan 0.000 0.441 131 K N -0.455 119.813 120.400 -0.220 0.000 2.446 131 K HA 0.236 4.539 4.320 -0.030 0.000 0.203 131 K C 1.064 177.712 176.600 0.080 0.000 1.027 131 K CA 0.489 56.737 56.287 -0.065 0.000 1.166 131 K CB 0.708 33.135 32.500 -0.121 0.000 0.869 131 K HN 0.300 nan 8.250 nan 0.000 0.504 132 G N 0.390 109.192 108.800 0.005 0.000 2.213 132 G HA2 -0.261 3.681 3.960 -0.030 0.000 0.226 132 G HA3 -0.261 3.681 3.960 -0.030 0.000 0.226 132 G C 0.697 175.632 174.900 0.057 0.000 0.992 132 G CA -0.107 45.019 45.100 0.043 0.000 0.632 132 G HN 0.596 nan 8.290 nan 0.000 0.511 133 G N -0.257 108.574 108.800 0.052 0.000 2.634 133 G HA2 -0.348 3.594 3.960 -0.030 0.000 0.309 133 G HA3 -0.348 3.594 3.960 -0.030 0.000 0.309 133 G C 0.916 175.747 174.900 -0.115 0.000 1.265 133 G CA 1.188 46.249 45.100 -0.066 0.000 0.998 133 G HN 1.101 nan 8.290 nan 0.000 0.551 134 W N 1.249 122.579 121.300 0.050 0.000 2.611 134 W HA 0.321 4.963 4.660 -0.029 0.000 0.251 134 W C 2.884 179.317 176.519 -0.143 0.000 1.265 134 W CA 1.136 58.430 57.345 -0.085 0.000 1.295 134 W CB -0.237 29.120 29.460 -0.171 0.000 1.129 134 W HN 0.723 nan 8.180 nan 0.000 0.630 135 A N -0.044 122.808 122.820 0.053 0.000 2.066 135 A HA -0.101 4.202 4.320 -0.030 0.000 0.218 135 A C 1.115 178.701 177.584 0.003 0.000 1.157 135 A CA 0.712 52.756 52.037 0.010 0.000 0.670 135 A CB -0.449 18.566 19.000 0.025 0.000 0.804 135 A HN 0.113 nan 8.150 nan 0.000 0.453 136 N N 0.056 118.734 118.700 -0.036 0.000 2.419 136 N HA 0.183 4.905 4.740 -0.030 0.000 0.264 136 N C 0.745 176.122 175.510 -0.222 0.000 1.031 136 N CA -0.308 52.679 53.050 -0.105 0.000 0.951 136 N CB 0.688 39.127 38.487 -0.079 0.000 1.101 136 N HN 0.254 nan 8.380 nan 0.000 0.488 137 R N 2.169 122.581 120.500 -0.145 0.000 2.170 137 R HA -0.146 4.176 4.340 -0.030 0.000 0.242 137 R C 0.836 176.950 176.300 -0.310 0.000 1.145 137 R CA 1.481 57.494 56.100 -0.144 0.000 0.984 137 R CB 0.134 30.398 30.300 -0.060 0.000 0.869 137 R HN 0.704 nan 8.270 nan 0.000 0.455 138 E N 0.418 120.319 120.200 -0.500 0.000 2.333 138 E HA -0.176 4.156 4.350 -0.030 0.000 0.198 138 E C 1.779 177.525 176.600 -1.424 0.000 1.007 138 E CA 0.509 56.433 56.400 -0.793 0.000 0.845 138 E CB -0.152 29.141 29.700 -0.679 0.000 0.766 138 E HN 0.386 nan 8.360 nan 0.000 0.507 139 I N 0.929 120.703 120.570 -1.327 0.000 2.454 139 I HA -0.275 3.878 4.170 -0.030 0.000 0.254 139 I C 2.235 178.179 176.117 -0.287 0.000 1.156 139 I CA 0.718 61.475 61.300 -0.904 0.000 1.433 139 I CB 0.018 37.681 38.000 -0.561 0.000 1.082 139 I HN 0.058 nan 8.210 nan 0.000 0.432 140 A N -0.023 122.666 122.820 -0.218 0.000 1.940 140 A HA -0.325 3.977 4.320 -0.030 0.000 0.219 140 A C 1.985 179.581 177.584 0.020 0.000 1.176 140 A CA 2.389 54.417 52.037 -0.015 0.000 0.631 140 A CB -0.820 18.161 19.000 -0.031 0.000 0.814 140 A HN 0.572 nan 8.150 nan 0.000 0.446 141 D N -1.724 118.612 120.400 -0.107 0.000 2.123 141 D HA -0.138 4.484 4.640 -0.030 0.000 0.200 141 D C 1.759 178.167 176.300 0.181 0.000 0.976 141 D CA 1.186 55.186 54.000 -0.000 0.000 0.831 141 D CB -0.157 40.620 40.800 -0.038 0.000 0.974 141 D HN 0.565 nan 8.370 nan 0.000 0.469 142 W N 0.087 121.479 121.300 0.153 0.000 2.342 142 W HA -0.097 4.545 4.660 -0.030 0.000 0.297 142 W C 2.079 178.812 176.519 0.357 0.000 1.213 142 W CA 0.145 57.642 57.345 0.253 0.000 1.251 142 W CB -1.612 27.999 29.460 0.252 0.000 1.136 142 W HN 0.066 nan 8.180 nan 0.000 0.526 143 F N 1.033 121.193 119.950 0.351 0.000 2.206 143 F HA 0.036 4.545 4.527 -0.030 0.000 0.298 143 F C 2.375 178.158 175.800 -0.029 0.000 1.090 143 F CA 1.703 59.771 58.000 0.112 0.000 1.323 143 F CB -0.756 38.334 39.000 0.150 0.000 1.028 143 F HN -0.161 nan 8.300 nan 0.000 0.492 144 A N -0.093 122.757 122.820 0.050 0.000 1.877 144 A HA -0.257 4.046 4.320 -0.030 0.000 0.216 144 A C 2.265 179.756 177.584 -0.156 0.000 1.186 144 A CA 1.900 53.888 52.037 -0.082 0.000 0.620 144 A CB -1.027 17.981 19.000 0.014 0.000 0.822 144 A HN 0.536 nan 8.150 nan 0.000 0.443 145 E N -1.575 118.609 120.200 -0.027 0.000 2.051 145 E HA -0.247 4.085 4.350 -0.030 0.000 0.192 145 E C 1.914 178.454 176.600 -0.100 0.000 0.991 145 E CA 1.515 57.905 56.400 -0.015 0.000 0.799 145 E CB -0.386 29.380 29.700 0.110 0.000 0.748 145 E HN 0.666 nan 8.360 nan 0.000 0.449 146 Y N 1.605 121.724 120.300 -0.301 0.000 2.097 146 Y HA -0.213 4.319 4.550 -0.030 0.000 0.282 146 Y C 2.439 177.911 175.900 -0.713 0.000 1.152 146 Y CA 1.985 59.756 58.100 -0.548 0.000 1.136 146 Y CB -0.777 37.034 38.460 -1.082 0.000 0.975 146 Y HN -0.006 nan 8.280 nan 0.000 0.498 147 S N 0.562 115.562 115.700 -1.166 0.000 2.370 147 S HA -0.252 4.200 4.470 -0.030 0.000 0.226 147 S C 2.124 175.874 174.600 -1.417 0.000 1.033 147 S CA 1.540 58.824 58.200 -1.528 0.000 1.011 147 S CB -0.472 61.953 63.200 -1.291 0.000 0.852 147 S HN 0.511 nan 8.310 nan 0.000 0.457 148 R N 0.788 120.854 120.500 -0.723 0.000 2.091 148 R HA -0.108 4.215 4.340 -0.030 0.000 0.238 148 R C 2.073 178.159 176.300 -0.356 0.000 1.136 148 R CA 1.501 57.376 56.100 -0.376 0.000 0.959 148 R CB -0.445 29.747 30.300 -0.180 0.000 0.856 148 R HN 0.275 nan 8.270 nan 0.000 0.437 149 V N 1.439 121.133 119.914 -0.366 0.000 2.295 149 V HA -0.263 3.839 4.120 -0.030 0.000 0.246 149 V C 2.413 178.276 176.094 -0.385 0.000 1.049 149 V CA 1.781 63.914 62.300 -0.278 0.000 1.024 149 V CB -0.415 31.312 31.823 -0.159 0.000 0.648 149 V HN 0.354 nan 8.190 nan 0.000 0.447 150 L N -1.240 119.669 121.223 -0.523 0.000 2.042 150 L HA -0.191 4.132 4.340 -0.030 0.000 0.210 150 L C 2.515 179.249 176.870 -0.226 0.000 1.076 150 L CA 1.656 56.252 54.840 -0.408 0.000 0.749 150 L CB -0.723 41.083 42.059 -0.420 0.000 0.893 150 L HN 0.269 nan 8.230 nan 0.000 0.432 151 F N 0.434 120.142 119.950 -0.403 0.000 2.146 151 F HA -0.130 4.379 4.527 -0.030 0.000 0.298 151 F C 2.593 178.272 175.800 -0.201 0.000 1.096 151 F CA 0.836 58.597 58.000 -0.397 0.000 1.275 151 F CB -0.826 37.899 39.000 -0.458 0.000 1.008 151 F HN 0.115 nan 8.300 nan 0.000 0.480 152 E N -0.238 119.939 120.200 -0.038 0.000 2.152 152 E HA -0.140 4.192 4.350 -0.030 0.000 0.192 152 E C 1.822 178.383 176.600 -0.066 0.000 0.983 152 E CA 0.861 57.229 56.400 -0.054 0.000 0.818 152 E CB -0.185 29.468 29.700 -0.078 0.000 0.758 152 E HN 0.430 nan 8.360 nan 0.000 0.467 153 N N -0.492 118.098 118.700 -0.184 0.000 2.395 153 N HA -0.013 4.709 4.740 -0.030 0.000 0.175 153 N C 0.839 176.318 175.510 -0.053 0.000 1.029 153 N CA 0.796 53.686 53.050 -0.267 0.000 0.897 153 N CB 0.297 38.396 38.487 -0.645 0.000 0.991 153 N HN 0.103 nan 8.380 nan 0.000 0.441 154 F N -0.560 119.524 119.950 0.222 0.000 2.746 154 F HA 0.364 4.874 4.527 -0.029 0.000 0.313 154 F C 2.175 178.203 175.800 0.381 0.000 1.095 154 F CA -0.528 57.652 58.000 0.299 0.000 1.224 154 F CB -0.543 38.694 39.000 0.394 0.000 1.060 154 F HN -0.125 nan 8.300 nan 0.000 0.584 155 G N 0.551 109.668 108.800 0.530 0.000 2.598 155 G HA2 -0.183 3.760 3.960 -0.030 0.000 0.215 155 G HA3 -0.183 3.760 3.960 -0.030 0.000 0.215 155 G C 1.335 176.395 174.900 0.267 0.000 1.131 155 G CA 0.983 46.365 45.100 0.470 0.000 0.785 155 G HN 0.386 nan 8.290 nan 0.000 0.539 156 D N 0.666 121.190 120.400 0.207 0.000 2.219 156 D HA -0.071 4.551 4.640 -0.030 0.000 0.205 156 D C 2.161 178.544 176.300 0.139 0.000 0.970 156 D CA 0.645 54.726 54.000 0.134 0.000 0.851 156 D CB -0.191 40.675 40.800 0.109 0.000 0.943 156 D HN 0.360 nan 8.370 nan 0.000 0.488 157 R N -0.338 120.269 120.500 0.179 0.000 2.257 157 R HA 0.260 4.583 4.340 -0.030 0.000 0.195 157 R C 0.153 176.521 176.300 0.114 0.000 0.921 157 R CA -0.053 56.128 56.100 0.134 0.000 1.069 157 R CB 1.166 31.539 30.300 0.123 0.000 1.115 157 R HN -0.044 nan 8.270 nan 0.000 0.571 158 V N 2.584 122.593 119.914 0.158 0.000 2.406 158 V HA 0.174 4.276 4.120 -0.030 0.000 0.272 158 V C 0.499 176.691 176.094 0.164 0.000 1.043 158 V CA -0.026 62.263 62.300 -0.018 0.000 0.915 158 V CB 1.574 33.175 31.823 -0.369 0.000 0.988 158 V HN 0.134 nan 8.190 nan 0.000 0.466 159 K N 2.588 122.995 120.400 0.013 0.000 2.402 159 K HA 0.311 4.613 4.320 -0.030 0.000 0.204 159 K C -0.077 176.568 176.600 0.075 0.000 1.056 159 K CA 0.010 56.399 56.287 0.170 0.000 1.069 159 K CB 0.590 33.149 32.500 0.098 0.000 0.888 159 K HN 0.532 nan 8.250 nan 0.000 0.546 160 N N 0.233 118.726 118.700 -0.345 0.000 2.448 160 N HA 0.235 4.957 4.740 -0.030 0.000 0.279 160 N C -1.311 173.767 175.510 -0.719 0.000 1.025 160 N CA -0.301 52.361 53.050 -0.646 0.000 0.898 160 N CB 1.204 38.791 38.487 -1.499 0.000 1.303 160 N HN -0.090 nan 8.380 nan 0.000 0.495 161 W N 2.022 123.130 121.300 -0.320 0.000 2.936 161 W HA 0.595 5.238 4.660 -0.028 0.000 0.338 161 W C -0.319 176.106 176.519 -0.157 0.000 1.121 161 W CA -0.520 56.684 57.345 -0.235 0.000 1.209 161 W CB 1.465 30.757 29.460 -0.280 0.000 1.420 161 W HN 0.188 nan 8.180 nan 0.000 0.516 162 I N 2.159 122.804 120.570 0.124 0.000 2.436 162 I HA 0.213 4.365 4.170 -0.030 0.000 0.289 162 I C 1.217 177.389 176.117 0.092 0.000 1.010 162 I CA -0.496 60.820 61.300 0.027 0.000 1.098 162 I CB 2.311 40.320 38.000 0.014 0.000 1.266 162 I HN 0.643 nan 8.210 nan 0.000 0.434 163 T N 4.301 118.900 114.554 0.075 0.000 2.668 163 T HA 0.129 4.461 4.350 -0.030 0.000 0.258 163 T C 0.562 175.439 174.700 0.296 0.000 1.051 163 T CA 0.798 63.055 62.100 0.262 0.000 1.155 163 T CB -0.038 69.045 68.868 0.358 0.000 0.864 163 T HN 0.344 nan 8.240 nan 0.000 0.413 164 L N 1.510 122.779 121.223 0.075 0.000 2.386 164 L HA 0.526 4.848 4.340 -0.030 0.000 0.271 164 L C -0.846 175.958 176.870 -0.110 0.000 0.993 164 L CA -1.062 53.794 54.840 0.027 0.000 0.819 164 L CB 1.908 43.863 42.059 -0.174 0.000 1.294 164 L HN 0.126 nan 8.230 nan 0.000 0.414 165 N N 2.565 121.226 118.700 -0.065 0.000 2.406 165 N HA 0.135 4.857 4.740 -0.030 0.000 0.251 165 N C -0.699 174.813 175.510 0.003 0.000 1.069 165 N CA -0.001 52.919 53.050 -0.216 0.000 0.947 165 N CB 0.338 38.385 38.487 -0.733 0.000 1.111 165 N HN 0.576 nan 8.380 nan 0.000 0.497 166 E N 1.965 122.116 120.200 -0.083 0.000 2.252 166 E HA -0.160 4.172 4.350 -0.030 0.000 0.199 166 E C -1.818 174.752 176.600 -0.050 0.000 1.352 166 E CA 0.088 56.513 56.400 0.042 0.000 0.682 166 E CB -0.596 29.245 29.700 0.234 0.000 1.142 166 E HN 0.671 nan 8.360 nan 0.000 0.367 167 P HA -0.218 nan 4.420 nan 0.000 0.219 167 P C 1.331 178.518 177.300 -0.189 0.000 1.146 167 P CA 1.231 64.063 63.100 -0.445 0.000 0.808 167 P CB -0.083 31.092 31.700 -0.875 0.000 0.779 168 W N 1.112 122.335 121.300 -0.129 0.000 2.338 168 W HA -0.199 4.444 4.660 -0.029 0.000 0.304 168 W C 2.077 178.451 176.519 -0.241 0.000 1.212 168 W CA 1.493 58.823 57.345 -0.025 0.000 1.264 168 W CB -0.839 28.623 29.460 0.004 0.000 1.142 168 W HN -0.296 nan 8.180 nan 0.000 0.512 169 V N -0.010 119.888 119.914 -0.027 0.000 2.307 169 V HA -0.315 3.787 4.120 -0.030 0.000 0.245 169 V C 2.143 177.854 176.094 -0.637 0.000 1.045 169 V CA 1.821 63.913 62.300 -0.347 0.000 1.024 169 V CB -1.320 30.345 31.823 -0.264 0.000 0.651 169 V HN 0.126 nan 8.190 nan 0.000 0.449 170 V N 0.429 119.974 119.914 -0.616 0.000 2.282 170 V HA -0.335 3.767 4.120 -0.030 0.000 0.249 170 V C 2.648 178.525 176.094 -0.360 0.000 1.057 170 V CA 2.435 64.394 62.300 -0.568 0.000 1.032 170 V CB -1.192 30.326 31.823 -0.508 0.000 0.645 170 V HN 0.577 nan 8.190 nan 0.000 0.447 171 A N -0.233 122.329 122.820 -0.430 0.000 1.840 171 A HA -0.067 4.235 4.320 -0.030 0.000 0.214 171 A C 2.110 179.388 177.584 -0.510 0.000 1.198 171 A CA 1.660 53.448 52.037 -0.414 0.000 0.608 171 A CB -0.418 18.306 19.000 -0.458 0.000 0.839 171 A HN 0.378 nan 8.150 nan 0.000 0.443 172 I N -0.094 119.932 120.570 -0.906 0.000 2.277 172 I HA -0.089 4.063 4.170 -0.030 0.000 0.243 172 I C 2.448 177.906 176.117 -1.098 0.000 1.094 172 I CA 1.044 61.652 61.300 -1.153 0.000 1.393 172 I CB -1.237 35.659 38.000 -1.841 0.000 1.078 172 I HN 0.116 nan 8.210 nan 0.000 0.417 173 V N 1.112 120.428 119.914 -0.996 0.000 2.548 173 V HA -0.047 4.056 4.120 -0.030 0.000 0.249 173 V C 2.516 178.309 176.094 -0.501 0.000 1.055 173 V CA 1.747 63.634 62.300 -0.687 0.000 1.065 173 V CB -1.206 30.215 31.823 -0.670 0.000 0.681 173 V HN 0.487 nan 8.190 nan 0.000 0.462 174 G N -1.274 107.228 108.800 -0.496 0.000 2.551 174 G HA2 -0.107 3.835 3.960 -0.030 0.000 0.216 174 G HA3 -0.107 3.835 3.960 -0.030 0.000 0.216 174 G C 1.108 175.657 174.900 -0.585 0.000 1.137 174 G CA 0.483 45.268 45.100 -0.524 0.000 0.798 174 G HN 0.665 nan 8.290 nan 0.000 0.536 175 H N -2.083 116.787 119.070 -0.334 0.000 3.440 175 H HA 0.334 4.872 4.556 -0.030 0.000 0.259 175 H C 1.510 176.696 175.328 -0.236 0.000 1.120 175 H CA -0.286 55.619 56.048 -0.239 0.000 1.191 175 H CB 0.802 30.440 29.762 -0.208 0.000 1.537 175 H HN 0.228 nan 8.280 nan 0.000 0.547 176 L N -0.879 120.201 121.223 -0.239 0.000 2.433 176 L HA 0.136 4.458 4.340 -0.030 0.000 0.200 176 L C 0.980 177.841 176.870 -0.016 0.000 1.059 176 L CA 1.220 55.942 54.840 -0.198 0.000 0.835 176 L CB -0.234 41.610 42.059 -0.358 0.000 1.076 176 L HN 0.053 nan 8.230 nan 0.000 0.481 177 Y N 0.737 120.960 120.300 -0.127 0.000 2.420 177 Y HA 0.409 4.941 4.550 -0.030 0.000 0.292 177 Y C 2.002 177.861 175.900 -0.068 0.000 1.119 177 Y CA -0.029 58.020 58.100 -0.085 0.000 1.229 177 Y CB -0.934 37.460 38.460 -0.109 0.000 1.026 177 Y HN 0.299 nan 8.280 nan 0.000 0.554 178 G N -0.323 108.497 108.800 0.033 0.000 2.153 178 G HA2 -0.284 3.658 3.960 -0.030 0.000 0.252 178 G HA3 -0.284 3.658 3.960 -0.030 0.000 0.252 178 G C 1.020 175.975 174.900 0.092 0.000 0.994 178 G CA 0.595 45.702 45.100 0.012 0.000 0.698 178 G HN 0.290 nan 8.290 nan 0.000 0.521 179 V N -0.546 119.410 119.914 0.069 0.000 2.878 179 V HA 0.161 4.263 4.120 -0.030 0.000 0.250 179 V C 1.303 177.563 176.094 0.277 0.000 1.075 179 V CA 1.498 63.910 62.300 0.186 0.000 1.096 179 V CB -0.187 31.696 31.823 0.101 0.000 0.724 179 V HN 0.656 nan 8.190 nan 0.000 0.467 180 H N -1.322 117.585 119.070 -0.271 0.000 2.710 180 H HA 0.658 5.196 4.556 -0.030 0.000 0.361 180 H C 0.249 174.637 175.328 -1.567 0.000 1.175 180 H CA -0.654 54.981 56.048 -0.687 0.000 1.206 180 H CB 1.598 31.134 29.762 -0.377 0.000 1.750 180 H HN 0.321 nan 8.280 nan 0.000 0.553 181 A N 2.247 123.718 122.820 -2.248 0.000 2.531 181 A HA 0.026 4.328 4.320 -0.030 0.000 0.236 181 A C -1.647 175.420 177.584 -0.861 0.000 1.062 181 A CA -0.836 50.153 52.037 -1.747 0.000 0.760 181 A CB -0.171 17.883 19.000 -1.577 0.000 0.995 181 A HN 0.593 nan 8.150 nan 0.000 0.501 182 P HA 0.121 nan 4.420 nan 0.000 0.255 182 P C 0.712 177.835 177.300 -0.296 0.000 1.301 182 P CA 0.910 63.754 63.100 -0.426 0.000 0.817 182 P CB -0.094 31.458 31.700 -0.247 0.000 1.259 183 G N 0.206 108.748 108.800 -0.431 0.000 2.225 183 G HA2 -0.259 3.684 3.960 -0.030 0.000 0.264 183 G HA3 -0.259 3.684 3.960 -0.030 0.000 0.264 183 G C -0.079 174.806 174.900 -0.025 0.000 1.060 183 G CA -0.120 44.956 45.100 -0.039 0.000 0.833 183 G HN 0.277 nan 8.290 nan 0.000 0.498 184 M N -0.835 118.684 119.600 -0.136 0.000 2.528 184 M HA 0.591 5.053 4.480 -0.030 0.000 0.318 184 M C 0.763 177.042 176.300 -0.035 0.000 1.195 184 M CA -0.551 54.713 55.300 -0.059 0.000 1.000 184 M CB 1.685 34.258 32.600 -0.045 0.000 1.615 184 M HN 0.111 nan 8.290 nan 0.000 0.469 185 R N 1.627 122.130 120.500 0.004 0.000 2.513 185 R HA 0.302 4.624 4.340 -0.030 0.000 0.283 185 R C -1.517 174.794 176.300 0.019 0.000 1.535 185 R CA -0.408 55.702 56.100 0.016 0.000 1.315 185 R CB 0.672 30.995 30.300 0.038 0.000 1.163 185 R HN 0.537 nan 8.270 nan 0.000 0.573 186 D N 2.902 123.308 120.400 0.010 0.000 2.613 186 D HA 0.082 4.704 4.640 -0.030 0.000 0.230 186 D C 0.161 176.458 176.300 -0.005 0.000 1.365 186 D CA -0.465 53.551 54.000 0.027 0.000 0.976 186 D CB 1.624 42.453 40.800 0.049 0.000 1.415 186 D HN 0.359 nan 8.370 nan 0.000 0.589 187 I N 3.580 124.114 120.570 -0.060 0.000 2.546 187 I HA -0.180 3.973 4.170 -0.030 0.000 0.255 187 I C 1.055 177.044 176.117 -0.214 0.000 1.163 187 I CA 0.812 61.960 61.300 -0.253 0.000 1.457 187 I CB 0.158 37.786 38.000 -0.621 0.000 1.092 187 I HN 0.402 nan 8.210 nan 0.000 0.434 188 Y N -0.383 119.826 120.300 -0.151 0.000 2.200 188 Y HA -0.179 4.353 4.550 -0.030 0.000 0.290 188 Y C 2.446 178.348 175.900 0.004 0.000 1.137 188 Y CA 1.396 59.491 58.100 -0.008 0.000 1.163 188 Y CB -0.852 37.617 38.460 0.014 0.000 0.988 188 Y HN -0.062 nan 8.280 nan 0.000 0.518 189 V N -0.223 119.769 119.914 0.131 0.000 2.343 189 V HA -0.326 3.777 4.120 -0.030 0.000 0.247 189 V C 2.511 178.553 176.094 -0.087 0.000 1.051 189 V CA 1.702 64.023 62.300 0.035 0.000 1.036 189 V CB -1.341 30.511 31.823 0.048 0.000 0.654 189 V HN 0.458 nan 8.190 nan 0.000 0.451 190 A N -0.524 122.219 122.820 -0.129 0.000 1.908 190 A HA -0.209 4.093 4.320 -0.030 0.000 0.218 190 A C 2.020 179.359 177.584 -0.408 0.000 1.181 190 A CA 1.960 53.807 52.037 -0.317 0.000 0.627 190 A CB -0.722 18.052 19.000 -0.377 0.000 0.818 190 A HN 0.490 nan 8.150 nan 0.000 0.445 191 F N -0.501 119.342 119.950 -0.177 0.000 2.325 191 F HA 0.004 4.514 4.527 -0.030 0.000 0.299 191 F C 2.503 178.239 175.800 -0.108 0.000 1.090 191 F CA 1.235 59.135 58.000 -0.167 0.000 1.392 191 F CB -0.152 38.728 39.000 -0.201 0.000 1.053 191 F HN 0.091 nan 8.300 nan 0.000 0.521 192 R N -0.137 120.404 120.500 0.068 0.000 2.092 192 R HA -0.077 4.245 4.340 -0.030 0.000 0.231 192 R C 2.446 178.774 176.300 0.047 0.000 1.119 192 R CA 1.041 57.189 56.100 0.081 0.000 0.970 192 R CB -0.614 29.730 30.300 0.072 0.000 0.864 192 R HN 0.248 nan 8.270 nan 0.000 0.440 193 A N 0.677 123.437 122.820 -0.100 0.000 1.902 193 A HA -0.132 4.170 4.320 -0.030 0.000 0.217 193 A C 2.308 179.836 177.584 -0.094 0.000 1.181 193 A CA 1.425 53.370 52.037 -0.154 0.000 0.623 193 A CB -0.639 18.064 19.000 -0.496 0.000 0.818 193 A HN 0.112 nan 8.150 nan 0.000 0.443 194 V N -0.442 119.407 119.914 -0.108 0.000 2.278 194 V HA -0.351 3.752 4.120 -0.030 0.000 0.251 194 V C 2.502 178.725 176.094 0.215 0.000 1.062 194 V CA 2.746 65.070 62.300 0.041 0.000 1.038 194 V CB -0.985 30.779 31.823 -0.098 0.000 0.646 194 V HN 0.832 nan 8.190 nan 0.000 0.447 195 H N 0.444 119.590 119.070 0.128 0.000 2.357 195 H HA -0.072 4.466 4.556 -0.030 0.000 0.301 195 H C 2.220 177.648 175.328 0.167 0.000 1.082 195 H CA 1.869 58.048 56.048 0.219 0.000 1.342 195 H CB -0.074 29.812 29.762 0.207 0.000 1.389 195 H HN 0.350 nan 8.280 nan 0.000 0.511 196 N N 0.087 118.872 118.700 0.142 0.000 2.309 196 N HA -0.099 4.624 4.740 -0.030 0.000 0.182 196 N C 2.000 177.578 175.510 0.113 0.000 1.018 196 N CA 0.724 53.835 53.050 0.102 0.000 0.876 196 N CB -0.154 38.423 38.487 0.150 0.000 0.972 196 N HN 0.363 nan 8.380 nan 0.000 0.434 197 L N 0.608 121.851 121.223 0.033 0.000 2.017 197 L HA -0.128 4.194 4.340 -0.030 0.000 0.208 197 L C 2.250 179.096 176.870 -0.041 0.000 1.073 197 L CA 0.938 55.678 54.840 -0.166 0.000 0.745 197 L CB -0.455 41.383 42.059 -0.368 0.000 0.894 197 L HN 0.108 nan 8.230 nan 0.000 0.432 198 L N -0.789 120.473 121.223 0.066 0.000 2.042 198 L HA -0.242 4.080 4.340 -0.030 0.000 0.210 198 L C 2.855 179.760 176.870 0.060 0.000 1.076 198 L CA 1.378 56.276 54.840 0.098 0.000 0.749 198 L CB -0.451 41.660 42.059 0.086 0.000 0.893 198 L HN 0.205 nan 8.230 nan 0.000 0.432 199 R N -0.405 120.070 120.500 -0.041 0.000 2.081 199 R HA -0.143 4.179 4.340 -0.030 0.000 0.235 199 R C 2.403 178.730 176.300 0.045 0.000 1.131 199 R CA 1.350 57.431 56.100 -0.031 0.000 0.960 199 R CB -0.482 29.771 30.300 -0.077 0.000 0.856 199 R HN 0.372 nan 8.270 nan 0.000 0.436 200 A N 0.504 123.374 122.820 0.082 0.000 1.873 200 A HA -0.225 4.077 4.320 -0.030 0.000 0.215 200 A C 1.933 179.650 177.584 0.221 0.000 1.186 200 A CA 1.764 53.897 52.037 0.160 0.000 0.616 200 A CB -0.792 18.283 19.000 0.126 0.000 0.823 200 A HN 0.496 nan 8.150 nan 0.000 0.442 201 H N 0.374 119.449 119.070 0.008 0.000 2.289 201 H HA -0.142 4.396 4.556 -0.030 0.000 0.294 201 H C 2.043 177.417 175.328 0.077 0.000 1.095 201 H CA 2.724 58.804 56.048 0.053 0.000 1.256 201 H CB -0.379 29.353 29.762 -0.050 0.000 1.359 201 H HN 0.369 nan 8.280 nan 0.000 0.487 202 A N 0.964 123.680 122.820 -0.174 0.000 1.930 202 A HA -0.118 4.184 4.320 -0.030 0.000 0.217 202 A C 2.446 179.954 177.584 -0.127 0.000 1.175 202 A CA 1.320 53.218 52.037 -0.230 0.000 0.627 202 A CB -0.374 18.599 19.000 -0.046 0.000 0.815 202 A HN 0.385 nan 8.150 nan 0.000 0.443 203 R N -0.322 120.164 120.500 -0.022 0.000 2.081 203 R HA -0.097 4.226 4.340 -0.030 0.000 0.235 203 R C 2.419 178.730 176.300 0.018 0.000 1.131 203 R CA 1.414 57.522 56.100 0.014 0.000 0.960 203 R CB -0.972 29.363 30.300 0.058 0.000 0.856 203 R HN 0.533 nan 8.270 nan 0.000 0.436 204 A N 0.504 123.356 122.820 0.052 0.000 1.902 204 A HA -0.098 4.204 4.320 -0.030 0.000 0.217 204 A C 2.475 180.095 177.584 0.060 0.000 1.181 204 A CA 1.437 53.501 52.037 0.044 0.000 0.623 204 A CB -0.536 18.517 19.000 0.087 0.000 0.818 204 A HN 0.102 nan 8.150 nan 0.000 0.443 205 V N 0.371 120.219 119.914 -0.110 0.000 2.295 205 V HA -0.290 3.813 4.120 -0.030 0.000 0.246 205 V C 2.539 178.619 176.094 -0.023 0.000 1.049 205 V CA 2.400 64.619 62.300 -0.135 0.000 1.024 205 V CB -0.694 30.954 31.823 -0.292 0.000 0.648 205 V HN 0.691 nan 8.190 nan 0.000 0.447 206 K N -0.042 120.332 120.400 -0.043 0.000 2.074 206 K HA -0.202 4.100 4.320 -0.030 0.000 0.209 206 K C 2.041 178.636 176.600 -0.009 0.000 1.048 206 K CA 1.941 58.213 56.287 -0.025 0.000 0.926 206 K CB -0.249 32.233 32.500 -0.029 0.000 0.713 206 K HN 0.341 nan 8.250 nan 0.000 0.444 207 V N 0.991 120.921 119.914 0.028 0.000 2.407 207 V HA -0.216 3.886 4.120 -0.030 0.000 0.248 207 V C 2.028 178.134 176.094 0.020 0.000 1.055 207 V CA 1.755 64.084 62.300 0.048 0.000 1.049 207 V CB -0.611 31.269 31.823 0.096 0.000 0.662 207 V HN 0.334 nan 8.190 nan 0.000 0.455 208 F N 1.550 121.372 119.950 -0.213 0.000 2.126 208 F HA -0.185 4.324 4.527 -0.030 0.000 0.299 208 F C 2.562 178.097 175.800 -0.442 0.000 1.096 208 F CA 1.627 59.203 58.000 -0.705 0.000 1.255 208 F CB -0.215 38.300 39.000 -0.808 0.000 0.997 208 F HN 0.009 nan 8.300 nan 0.000 0.479 209 R N 0.790 121.176 120.500 -0.190 0.000 2.152 209 R HA -0.145 4.178 4.340 -0.030 0.000 0.232 209 R C 1.938 178.095 176.300 -0.237 0.000 1.117 209 R CA 1.543 57.517 56.100 -0.211 0.000 0.981 209 R CB -1.109 29.143 30.300 -0.081 0.000 0.870 209 R HN 0.494 nan 8.270 nan 0.000 0.451 210 E N -0.392 119.690 120.200 -0.196 0.000 2.285 210 E HA -0.065 4.267 4.350 -0.030 0.000 0.194 210 E C 1.229 177.711 176.600 -0.196 0.000 0.997 210 E CA 1.482 57.788 56.400 -0.156 0.000 0.845 210 E CB 0.246 29.889 29.700 -0.095 0.000 0.782 210 E HN 0.498 nan 8.360 nan 0.000 0.491 211 T N -3.487 110.882 114.554 -0.308 0.000 2.966 211 T HA 0.187 4.519 4.350 -0.030 0.000 0.254 211 T C 0.431 174.891 174.700 -0.401 0.000 0.961 211 T CA -0.353 61.580 62.100 -0.280 0.000 0.915 211 T CB 0.446 69.216 68.868 -0.164 0.000 1.186 211 T HN -0.148 nan 8.240 nan 0.000 0.505 212 V N 1.980 121.457 119.914 -0.728 0.000 2.448 212 V HA 0.516 4.619 4.120 -0.030 0.000 0.295 212 V C -0.367 175.386 176.094 -0.568 0.000 1.025 212 V CA -1.179 60.686 62.300 -0.726 0.000 0.859 212 V CB 1.687 32.836 31.823 -1.125 0.000 0.988 212 V HN 0.268 nan 8.190 nan 0.000 0.431 213 K N 3.026 123.251 120.400 -0.292 0.000 2.234 213 K HA 0.255 4.557 4.320 -0.030 0.000 0.282 213 K C 0.281 176.812 176.600 -0.114 0.000 1.039 213 K CA -0.076 56.105 56.287 -0.176 0.000 0.928 213 K CB 0.323 32.763 32.500 -0.101 0.000 1.039 213 K HN 0.779 nan 8.250 nan 0.000 0.470 214 D N 1.511 121.866 120.400 -0.076 0.000 2.911 214 D HA -0.149 4.473 4.640 -0.030 0.000 0.227 214 D C -0.102 176.224 176.300 0.044 0.000 1.164 214 D CA 1.320 55.317 54.000 -0.005 0.000 0.782 214 D CB -0.792 40.014 40.800 0.010 0.000 1.094 214 D HN 0.754 nan 8.370 nan 0.000 0.425 215 G N -0.532 108.289 108.800 0.036 0.000 2.461 215 G HA2 0.528 4.471 3.960 -0.030 0.000 0.329 215 G HA3 0.528 4.471 3.960 -0.030 0.000 0.329 215 G C -0.482 174.668 174.900 0.417 0.000 1.170 215 G CA -0.320 44.943 45.100 0.271 0.000 0.935 215 G HN 0.027 nan 8.290 nan 0.000 0.492 216 K N -0.183 120.472 120.400 0.425 0.000 2.316 216 K HA 0.657 4.960 4.320 -0.030 0.000 0.251 216 K C -0.914 175.760 176.600 0.124 0.000 0.934 216 K CA -0.626 55.844 56.287 0.306 0.000 0.802 216 K CB 2.172 34.823 32.500 0.252 0.000 1.171 216 K HN 0.567 nan 8.250 nan 0.000 0.426 217 I N 0.649 121.159 120.570 -0.100 0.000 2.647 217 I HA 0.761 4.913 4.170 -0.030 0.000 0.295 217 I C 0.097 175.857 176.117 -0.595 0.000 1.078 217 I CA -0.326 60.700 61.300 -0.458 0.000 1.048 217 I CB 2.081 39.411 38.000 -1.117 0.000 1.239 217 I HN 0.836 nan 8.210 nan 0.000 0.421 218 G N 6.234 114.425 108.800 -1.015 0.000 2.911 218 G HA2 0.683 4.626 3.960 -0.030 0.000 0.299 218 G HA3 0.683 4.626 3.960 -0.030 0.000 0.299 218 G C -1.945 172.551 174.900 -0.673 0.000 1.283 218 G CA -0.570 43.735 45.100 -1.323 0.000 0.805 218 G HN 0.688 nan 8.290 nan 0.000 0.548 219 I N -0.971 119.221 120.570 -0.629 0.000 2.841 219 I HA 0.616 4.768 4.170 -0.030 0.000 0.298 219 I C -1.556 174.096 176.117 -0.775 0.000 1.304 219 I CA -0.884 60.068 61.300 -0.580 0.000 1.019 219 I CB 2.253 39.855 38.000 -0.663 0.000 1.282 219 I HN 0.385 nan 8.210 nan 0.000 0.432 220 V N 6.581 126.022 119.914 -0.788 0.000 2.495 220 V HA 0.554 4.656 4.120 -0.030 0.000 0.298 220 V C -0.982 174.638 176.094 -0.790 0.000 1.031 220 V CA -0.318 61.609 62.300 -0.622 0.000 0.871 220 V CB 1.593 33.254 31.823 -0.270 0.000 0.988 220 V HN 0.455 nan 8.190 nan 0.000 0.432 221 F N 3.613 123.577 119.950 0.023 0.000 2.532 221 F HA 0.507 5.016 4.527 -0.030 0.000 0.321 221 F C 0.525 176.391 175.800 0.110 0.000 1.089 221 F CA -1.247 56.781 58.000 0.048 0.000 0.926 221 F CB 1.388 40.468 39.000 0.134 0.000 1.168 221 F HN 0.553 nan 8.300 nan 0.000 0.459 222 N N 2.334 121.208 118.700 0.289 0.000 2.525 222 N HA 0.281 5.003 4.740 -0.030 0.000 0.271 222 N C -1.208 174.420 175.510 0.197 0.000 1.194 222 N CA -0.285 52.890 53.050 0.208 0.000 0.964 222 N CB 1.069 39.636 38.487 0.135 0.000 1.126 222 N HN 0.638 nan 8.380 nan 0.000 0.452 223 N N -0.636 118.189 118.700 0.209 0.000 2.308 223 N HA 0.406 5.128 4.740 -0.030 0.000 0.283 223 N C -1.045 174.582 175.510 0.195 0.000 1.105 223 N CA -0.668 52.535 53.050 0.256 0.000 0.840 223 N CB 2.375 41.135 38.487 0.454 0.000 1.633 223 N HN 0.758 nan 8.380 nan 0.000 0.476 224 G N 0.078 108.919 108.800 0.069 0.000 2.519 224 G HA2 0.396 4.338 3.960 -0.030 0.000 0.307 224 G HA3 0.396 4.338 3.960 -0.030 0.000 0.307 224 G C -1.771 172.958 174.900 -0.285 0.000 1.266 224 G CA -0.289 44.683 45.100 -0.213 0.000 0.970 224 G HN 0.431 nan 8.290 nan 0.000 0.481 225 Y N 2.149 122.304 120.300 -0.242 0.000 2.535 225 Y HA 0.596 5.129 4.550 -0.029 0.000 0.349 225 Y C -1.051 174.545 175.900 -0.506 0.000 0.992 225 Y CA -2.285 55.625 58.100 -0.317 0.000 1.248 225 Y CB -0.112 38.318 38.460 -0.050 0.000 1.124 225 Y HN 0.248 nan 8.280 nan 0.000 0.520 226 F N 4.455 124.186 119.950 -0.366 0.000 2.411 226 F HA 0.404 4.914 4.527 -0.029 0.000 0.350 226 F C 0.277 175.700 175.800 -0.628 0.000 1.114 226 F CA -0.482 57.303 58.000 -0.358 0.000 1.135 226 F CB 0.813 39.719 39.000 -0.156 0.000 1.120 226 F HN 0.384 nan 8.300 nan 0.000 0.495 227 E N 4.687 124.686 120.200 -0.336 0.000 2.256 227 E HA 0.368 4.701 4.350 -0.030 0.000 0.267 227 E C -2.601 173.939 176.600 -0.101 0.000 0.892 227 E CA -2.324 53.890 56.400 -0.310 0.000 0.775 227 E CB 2.198 31.677 29.700 -0.368 0.000 1.207 227 E HN 0.217 nan 8.360 nan 0.000 0.420 228 P HA 0.053 nan 4.420 nan 0.000 0.277 228 P C -0.260 177.039 177.300 -0.003 0.000 1.240 228 P CA -0.004 63.087 63.100 -0.016 0.000 0.798 228 P CB 1.223 32.921 31.700 -0.002 0.000 0.979 229 A N 2.051 124.879 122.820 0.014 0.000 2.067 229 A HA 0.101 4.403 4.320 -0.030 0.000 0.217 229 A C 1.079 178.677 177.584 0.024 0.000 1.156 229 A CA 1.420 53.471 52.037 0.024 0.000 0.683 229 A CB -0.591 18.428 19.000 0.032 0.000 0.808 229 A HN 0.745 nan 8.150 nan 0.000 0.455 230 S N -3.735 111.979 115.700 0.023 0.000 2.705 230 S HA 0.590 5.042 4.470 -0.030 0.000 0.280 230 S C 0.166 174.778 174.600 0.019 0.000 1.174 230 S CA 0.387 58.600 58.200 0.022 0.000 0.823 230 S CB 1.158 64.373 63.200 0.025 0.000 1.162 230 S HN 0.597 nan 8.310 nan 0.000 0.487 231 E N -0.193 120.018 120.200 0.018 0.000 2.476 231 E HA 0.194 4.526 4.350 -0.030 0.000 0.191 231 E C 0.429 177.035 176.600 0.010 0.000 1.064 231 E CA 0.077 56.487 56.400 0.016 0.000 0.866 231 E CB -0.750 28.961 29.700 0.019 0.000 0.952 231 E HN 0.724 nan 8.360 nan 0.000 0.492 232 K N -0.040 120.365 120.400 0.008 0.000 2.237 232 K HA 0.330 4.632 4.320 -0.030 0.000 0.270 232 K C 0.347 176.936 176.600 -0.019 0.000 1.015 232 K CA -0.291 55.993 56.287 -0.004 0.000 0.949 232 K CB 1.860 34.360 32.500 -0.001 0.000 0.976 232 K HN 0.095 nan 8.250 nan 0.000 0.472 233 E N 1.680 121.858 120.200 -0.037 0.000 2.119 233 E HA -0.339 3.993 4.350 -0.030 0.000 0.221 233 E C 1.776 178.324 176.600 -0.086 0.000 1.062 233 E CA 2.438 58.803 56.400 -0.059 0.000 0.894 233 E CB -0.048 29.604 29.700 -0.080 0.000 0.785 233 E HN 0.854 nan 8.360 nan 0.000 0.472 234 E N 0.810 120.922 120.200 -0.147 0.000 2.160 234 E HA -0.232 4.100 4.350 -0.030 0.000 0.195 234 E C 1.320 177.879 176.600 -0.069 0.000 0.991 234 E CA 1.446 57.694 56.400 -0.252 0.000 0.810 234 E CB -0.202 29.168 29.700 -0.549 0.000 0.742 234 E HN 0.276 nan 8.360 nan 0.000 0.466 235 D N 1.077 121.478 120.400 0.001 0.000 2.162 235 D HA 0.043 4.665 4.640 -0.030 0.000 0.203 235 D C 2.215 178.526 176.300 0.019 0.000 0.967 235 D CA 0.617 54.641 54.000 0.041 0.000 0.840 235 D CB -0.189 40.634 40.800 0.039 0.000 0.972 235 D HN 0.242 nan 8.370 nan 0.000 0.482 236 I N 0.499 121.073 120.570 0.008 0.000 2.252 236 I HA -0.200 3.952 4.170 -0.030 0.000 0.245 236 I C 2.537 178.669 176.117 0.026 0.000 1.102 236 I CA 0.788 62.098 61.300 0.017 0.000 1.385 236 I CB -0.096 37.914 38.000 0.017 0.000 1.064 236 I HN -0.085 nan 8.210 nan 0.000 0.414 237 R N 1.118 121.622 120.500 0.008 0.000 2.096 237 R HA -0.164 4.159 4.340 -0.030 0.000 0.235 237 R C 2.356 178.688 176.300 0.054 0.000 1.127 237 R CA 1.435 57.547 56.100 0.020 0.000 0.968 237 R CB -0.186 30.096 30.300 -0.030 0.000 0.861 237 R HN 0.360 nan 8.270 nan 0.000 0.440 238 A N 0.222 123.068 122.820 0.043 0.000 1.902 238 A HA -0.107 4.195 4.320 -0.030 0.000 0.217 238 A C 2.224 179.818 177.584 0.018 0.000 1.181 238 A CA 1.516 53.581 52.037 0.047 0.000 0.623 238 A CB -0.508 18.516 19.000 0.039 0.000 0.818 238 A HN 0.217 nan 8.150 nan 0.000 0.443 239 V N -0.268 119.650 119.914 0.006 0.000 2.343 239 V HA -0.265 3.837 4.120 -0.030 0.000 0.247 239 V C 2.638 178.760 176.094 0.047 0.000 1.051 239 V CA 2.387 64.685 62.300 -0.002 0.000 1.036 239 V CB -0.770 31.065 31.823 0.020 0.000 0.654 239 V HN 0.625 nan 8.190 nan 0.000 0.451 240 R N -0.718 119.838 120.500 0.094 0.000 2.081 240 R HA -0.185 4.137 4.340 -0.030 0.000 0.235 240 R C 2.179 178.548 176.300 0.116 0.000 1.131 240 R CA 1.947 58.131 56.100 0.140 0.000 0.960 240 R CB -0.435 29.939 30.300 0.123 0.000 0.856 240 R HN 0.531 nan 8.270 nan 0.000 0.436 241 F N 0.108 120.043 119.950 -0.025 0.000 2.186 241 F HA -0.191 4.318 4.527 -0.029 0.000 0.299 241 F C 1.808 177.551 175.800 -0.095 0.000 1.090 241 F CA 1.308 59.273 58.000 -0.058 0.000 1.307 241 F CB 0.006 38.938 39.000 -0.114 0.000 1.019 241 F HN -0.011 nan 8.300 nan 0.000 0.489 242 M N -0.383 119.086 119.600 -0.218 0.000 2.175 242 M HA -0.168 4.294 4.480 -0.030 0.000 0.264 242 M C 2.240 178.218 176.300 -0.535 0.000 1.063 242 M CA 1.728 56.668 55.300 -0.599 0.000 1.119 242 M CB -1.805 30.098 32.600 -1.162 0.000 1.377 242 M HN 0.344 nan 8.290 nan 0.000 0.415 243 H N 0.718 119.626 119.070 -0.271 0.000 2.293 243 H HA -0.104 4.434 4.556 -0.030 0.000 0.300 243 H C 1.986 177.219 175.328 -0.158 0.000 1.082 243 H CA 2.185 58.218 56.048 -0.024 0.000 1.308 243 H CB -0.104 29.763 29.762 0.175 0.000 1.375 243 H HN 0.422 nan 8.280 nan 0.000 0.495 244 Q N -1.433 118.200 119.800 -0.279 0.000 2.135 244 Q HA -0.145 4.177 4.340 -0.030 0.000 0.204 244 Q C 1.893 177.714 176.000 -0.299 0.000 0.981 244 Q CA 1.636 57.257 55.803 -0.303 0.000 0.856 244 Q CB -0.135 28.517 28.738 -0.143 0.000 0.902 244 Q HN 0.486 nan 8.270 nan 0.000 0.425 245 F N 0.854 120.449 119.950 -0.593 0.000 2.274 245 F HA 0.065 4.575 4.527 -0.029 0.000 0.288 245 F C 1.473 177.049 175.800 -0.372 0.000 1.069 245 F CA 0.952 58.666 58.000 -0.477 0.000 1.343 245 F CB -0.035 38.474 39.000 -0.819 0.000 1.089 245 F HN -0.082 nan 8.300 nan 0.000 0.517 246 N N 0.189 118.431 118.700 -0.765 0.000 2.376 246 N HA -0.024 4.698 4.740 -0.030 0.000 0.177 246 N C 0.050 175.117 175.510 -0.739 0.000 1.024 246 N CA 0.434 52.789 53.050 -1.158 0.000 0.893 246 N CB -0.161 37.909 38.487 -0.694 0.000 0.980 246 N HN 0.187 nan 8.380 nan 0.000 0.439 247 N N -0.557 117.887 118.700 -0.428 0.000 2.604 247 N HA 0.070 4.792 4.740 -0.030 0.000 0.297 247 N C 0.903 176.184 175.510 -0.383 0.000 1.266 247 N CA -0.503 52.368 53.050 -0.298 0.000 0.961 247 N CB -0.035 38.306 38.487 -0.242 0.000 1.166 247 N HN 0.053 nan 8.380 nan 0.000 0.601 248 Y N -0.690 119.537 120.300 -0.121 0.000 2.228 248 Y HA -0.022 4.510 4.550 -0.030 0.000 0.285 248 Y C -1.232 174.416 175.900 -0.419 0.000 1.178 248 Y CA 1.064 58.913 58.100 -0.418 0.000 1.202 248 Y CB -2.306 36.025 38.460 -0.216 0.000 0.974 248 Y HN 0.440 nan 8.280 nan 0.000 0.527 249 P HA -0.184 nan 4.420 nan 0.000 0.218 249 P C 1.893 179.081 177.300 -0.188 0.000 1.148 249 P CA 1.319 64.342 63.100 -0.129 0.000 0.822 249 P CB -0.119 31.484 31.700 -0.161 0.000 0.784 250 L N -1.652 119.407 121.223 -0.273 0.000 2.089 250 L HA -0.178 4.144 4.340 -0.030 0.000 0.213 250 L C 1.791 178.344 176.870 -0.528 0.000 1.079 250 L CA 2.085 56.721 54.840 -0.340 0.000 0.758 250 L CB -1.106 40.651 42.059 -0.503 0.000 0.891 250 L HN -0.096 nan 8.230 nan 0.000 0.433 251 F N -2.448 117.359 119.950 -0.239 0.000 2.559 251 F HA 0.147 4.656 4.527 -0.030 0.000 0.286 251 F C 2.027 177.633 175.800 -0.323 0.000 1.108 251 F CA 0.180 58.026 58.000 -0.257 0.000 1.436 251 F CB -0.244 38.583 39.000 -0.289 0.000 1.130 251 F HN -0.138 nan 8.300 nan 0.000 0.584 252 L N -0.286 120.751 121.223 -0.311 0.000 2.270 252 L HA -0.076 4.246 4.340 -0.030 0.000 0.210 252 L C 1.899 178.456 176.870 -0.521 0.000 1.104 252 L CA 0.747 55.323 54.840 -0.441 0.000 0.804 252 L CB -0.480 41.168 42.059 -0.686 0.000 0.937 252 L HN 0.157 nan 8.230 nan 0.000 0.450 253 N N 0.019 118.523 118.700 -0.327 0.000 2.084 253 N HA -0.124 4.598 4.740 -0.030 0.000 0.190 253 N C -0.946 174.537 175.510 -0.045 0.000 1.030 253 N CA 1.370 54.419 53.050 -0.002 0.000 0.849 253 N CB -0.521 38.047 38.487 0.134 0.000 1.012 253 N HN 0.045 nan 8.380 nan 0.000 0.423 254 P HA -0.135 nan 4.420 nan 0.000 0.214 254 P C 1.210 178.438 177.300 -0.119 0.000 1.163 254 P CA 1.230 64.202 63.100 -0.215 0.000 0.889 254 P CB 0.052 31.531 31.700 -0.369 0.000 0.790 255 I N -2.834 117.653 120.570 -0.139 0.000 2.179 255 I HA -0.271 3.881 4.170 -0.030 0.000 0.242 255 I C 2.140 178.107 176.117 -0.250 0.000 1.088 255 I CA 1.694 62.875 61.300 -0.200 0.000 1.357 255 I CB -0.510 37.325 38.000 -0.275 0.000 1.051 255 I HN -0.048 nan 8.210 nan 0.000 0.409 256 Y N 0.048 120.325 120.300 -0.039 0.000 2.448 256 Y HA 0.061 4.593 4.550 -0.030 0.000 0.289 256 Y C 2.182 178.130 175.900 0.081 0.000 1.114 256 Y CA 0.688 58.815 58.100 0.046 0.000 1.235 256 Y CB 0.062 38.597 38.460 0.125 0.000 1.045 256 Y HN -0.010 nan 8.280 nan 0.000 0.554 257 R N -1.399 119.225 120.500 0.208 0.000 2.487 257 R HA 0.295 4.617 4.340 -0.030 0.000 0.272 257 R C 1.053 177.403 176.300 0.083 0.000 0.928 257 R CA 0.562 56.759 56.100 0.162 0.000 1.077 257 R CB 0.887 31.308 30.300 0.202 0.000 1.265 257 R HN 0.235 nan 8.270 nan 0.000 0.537 258 G N 1.824 110.646 108.800 0.037 0.000 2.147 258 G HA2 -0.249 3.694 3.960 -0.030 0.000 0.244 258 G HA3 -0.249 3.694 3.960 -0.030 0.000 0.244 258 G C -0.460 174.445 174.900 0.009 0.000 1.005 258 G CA 0.609 45.714 45.100 0.009 0.000 0.713 258 G HN 0.365 nan 8.290 nan 0.000 0.515 259 D N -2.049 118.348 120.400 -0.005 0.000 2.671 259 D HA 0.483 5.106 4.640 -0.030 0.000 0.273 259 D C -0.283 175.971 176.300 -0.078 0.000 1.264 259 D CA -0.644 53.366 54.000 0.017 0.000 0.788 259 D CB 0.625 41.499 40.800 0.123 0.000 1.324 259 D HN -0.054 nan 8.370 nan 0.000 0.424 260 Y N 0.432 120.795 120.300 0.104 0.000 2.357 260 Y HA 0.283 4.815 4.550 -0.030 0.000 0.340 260 Y C -1.403 174.519 175.900 0.037 0.000 1.260 260 Y CA -0.975 57.133 58.100 0.013 0.000 1.425 260 Y CB -0.123 38.297 38.460 -0.067 0.000 1.326 260 Y HN 0.087 nan 8.280 nan 0.000 0.580 261 P HA -0.025 nan 4.420 nan 0.000 0.268 261 P C 0.281 177.656 177.300 0.125 0.000 1.208 261 P CA 0.076 63.257 63.100 0.135 0.000 0.777 261 P CB 0.531 32.284 31.700 0.087 0.000 0.875 262 E N 2.054 122.318 120.200 0.107 0.000 2.150 262 E HA -0.138 4.194 4.350 -0.030 0.000 0.193 262 E C 1.222 177.881 176.600 0.098 0.000 0.985 262 E CA 1.119 57.575 56.400 0.093 0.000 0.814 262 E CB -0.698 29.048 29.700 0.076 0.000 0.752 262 E HN 0.348 nan 8.360 nan 0.000 0.466 263 L N 0.973 122.270 121.223 0.123 0.000 2.313 263 L HA -0.041 4.281 4.340 -0.030 0.000 0.214 263 L C 2.386 179.420 176.870 0.273 0.000 1.119 263 L CA 0.122 55.080 54.840 0.196 0.000 0.809 263 L CB -0.025 42.190 42.059 0.259 0.000 0.933 263 L HN 0.062 nan 8.230 nan 0.000 0.449 264 V N 0.220 120.232 119.914 0.164 0.000 2.358 264 V HA -0.261 3.842 4.120 -0.030 0.000 0.246 264 V C 2.365 178.485 176.094 0.044 0.000 1.047 264 V CA 1.531 63.927 62.300 0.159 0.000 1.035 264 V CB -0.262 31.631 31.823 0.117 0.000 0.658 264 V HN 0.345 nan 8.190 nan 0.000 0.452 265 L N -0.122 121.104 121.223 0.006 0.000 2.093 265 L HA -0.193 4.129 4.340 -0.030 0.000 0.208 265 L C 2.606 179.413 176.870 -0.104 0.000 1.085 265 L CA 1.911 56.697 54.840 -0.089 0.000 0.755 265 L CB -0.563 41.496 42.059 -0.001 0.000 0.904 265 L HN 0.441 nan 8.230 nan 0.000 0.435 266 E N 0.132 120.327 120.200 -0.008 0.000 2.110 266 E HA -0.281 4.051 4.350 -0.030 0.000 0.193 266 E C 2.138 178.713 176.600 -0.041 0.000 0.988 266 E CA 1.408 57.796 56.400 -0.020 0.000 0.804 266 E CB -0.075 29.644 29.700 0.032 0.000 0.745 266 E HN 0.392 nan 8.360 nan 0.000 0.458 267 F N 0.494 120.355 119.950 -0.148 0.000 2.128 267 F HA 0.108 4.617 4.527 -0.030 0.000 0.295 267 F C 1.629 177.191 175.800 -0.398 0.000 1.100 267 F CA 1.623 59.494 58.000 -0.216 0.000 1.260 267 F CB -0.076 38.880 39.000 -0.073 0.000 1.009 267 F HN 0.043 nan 8.300 nan 0.000 0.476 268 A N -0.385 121.992 122.820 -0.737 0.000 2.603 268 A HA 0.273 4.575 4.320 -0.030 0.000 0.277 268 A C 1.902 178.855 177.584 -1.053 0.000 1.158 268 A CA -0.214 51.063 52.037 -1.265 0.000 0.962 268 A CB -0.583 17.428 19.000 -1.649 0.000 1.189 268 A HN 0.310 nan 8.150 nan 0.000 0.552 269 R N 0.357 120.435 120.500 -0.703 0.000 2.105 269 R HA -0.133 4.189 4.340 -0.030 0.000 0.239 269 R C 1.569 177.549 176.300 -0.533 0.000 1.135 269 R CA 1.605 57.401 56.100 -0.507 0.000 0.967 269 R CB 0.010 30.143 30.300 -0.279 0.000 0.861 269 R HN 0.398 nan 8.270 nan 0.000 0.442 270 E N -0.261 119.514 120.200 -0.708 0.000 2.418 270 E HA -0.140 4.192 4.350 -0.030 0.000 0.197 270 E C 0.786 177.048 176.600 -0.563 0.000 1.026 270 E CA 0.738 56.805 56.400 -0.555 0.000 0.862 270 E CB 0.154 29.560 29.700 -0.489 0.000 0.799 270 E HN 0.443 nan 8.360 nan 0.000 0.518 271 Y N -0.637 119.271 120.300 -0.654 0.000 2.510 271 Y HA 0.214 4.746 4.550 -0.030 0.000 0.273 271 Y C 1.208 176.874 175.900 -0.390 0.000 1.119 271 Y CA -0.187 57.461 58.100 -0.754 0.000 1.286 271 Y CB -0.024 37.884 38.460 -0.920 0.000 1.061 271 Y HN -0.134 nan 8.280 nan 0.000 0.542 272 L N 2.384 123.425 121.223 -0.303 0.000 2.439 272 L HA 0.254 4.576 4.340 -0.030 0.000 0.261 272 L C -1.993 174.824 176.870 -0.089 0.000 1.153 272 L CA -2.031 52.659 54.840 -0.250 0.000 0.808 272 L CB 0.412 42.135 42.059 -0.560 0.000 1.126 272 L HN -0.117 nan 8.230 nan 0.000 0.460 273 P HA 0.007 nan 4.420 nan 0.000 0.269 273 P C -0.729 176.614 177.300 0.072 0.000 1.209 273 P CA -0.196 62.918 63.100 0.023 0.000 0.776 273 P CB 0.352 32.056 31.700 0.007 0.000 0.876 274 E N 2.435 122.668 120.200 0.055 0.000 2.529 274 E HA -0.090 4.242 4.350 -0.030 0.000 0.259 274 E C 0.341 176.956 176.600 0.024 0.000 0.966 274 E CA 0.407 56.832 56.400 0.041 0.000 0.937 274 E CB -0.259 29.454 29.700 0.022 0.000 0.923 274 E HN 0.413 nan 8.360 nan 0.000 0.468 275 N N 1.682 120.371 118.700 -0.018 0.000 2.782 275 N HA -0.278 4.444 4.740 -0.030 0.000 0.251 275 N C 0.597 176.033 175.510 -0.122 0.000 1.101 275 N CA 1.235 54.232 53.050 -0.087 0.000 0.764 275 N CB -1.898 36.565 38.487 -0.041 0.000 1.122 275 N HN 0.644 nan 8.380 nan 0.000 0.561 276 Y N 0.324 120.570 120.300 -0.091 0.000 2.241 276 Y HA -0.085 4.447 4.550 -0.030 0.000 0.286 276 Y C 2.152 178.068 175.900 0.028 0.000 1.166 276 Y CA 1.811 59.791 58.100 -0.200 0.000 1.203 276 Y CB -0.419 37.770 38.460 -0.452 0.000 0.977 276 Y HN 0.089 nan 8.280 nan 0.000 0.529 277 K N 0.380 120.224 120.400 -0.928 0.000 2.283 277 K HA -0.147 4.155 4.320 -0.030 0.000 0.202 277 K C 1.027 177.518 176.600 -0.180 0.000 1.048 277 K CA 1.209 57.154 56.287 -0.571 0.000 0.948 277 K CB -0.168 31.945 32.500 -0.645 0.000 0.742 277 K HN 0.348 nan 8.250 nan 0.000 0.458 278 D N 1.258 121.579 120.400 -0.131 0.000 2.221 278 D HA -0.158 4.464 4.640 -0.030 0.000 0.204 278 D C 0.919 177.231 176.300 0.019 0.000 0.982 278 D CA 1.093 55.068 54.000 -0.041 0.000 0.857 278 D CB -0.025 40.761 40.800 -0.024 0.000 0.934 278 D HN 0.235 nan 8.370 nan 0.000 0.475 279 D N -0.787 119.670 120.400 0.095 0.000 2.350 279 D HA 0.024 4.646 4.640 -0.030 0.000 0.213 279 D C 1.903 178.249 176.300 0.076 0.000 1.031 279 D CA 0.001 54.072 54.000 0.119 0.000 0.861 279 D CB 0.180 41.130 40.800 0.250 0.000 0.926 279 D HN 0.153 nan 8.370 nan 0.000 0.520 280 M N 0.650 120.292 119.600 0.070 0.000 2.229 280 M HA -0.101 4.362 4.480 -0.030 0.000 0.264 280 M C 2.310 178.613 176.300 0.005 0.000 1.063 280 M CA 0.843 56.164 55.300 0.036 0.000 1.114 280 M CB -0.749 31.867 32.600 0.027 0.000 1.387 280 M HN 0.005 nan 8.290 nan 0.000 0.420 281 S N 0.121 115.823 115.700 0.003 0.000 2.402 281 S HA -0.151 4.302 4.470 -0.030 0.000 0.229 281 S C 1.623 176.220 174.600 -0.005 0.000 1.021 281 S CA 1.372 59.571 58.200 -0.002 0.000 0.974 281 S CB -0.173 63.025 63.200 -0.003 0.000 0.800 281 S HN 0.417 nan 8.310 nan 0.000 0.484 282 E N 1.364 121.563 120.200 -0.002 0.000 2.106 282 E HA 0.124 4.456 4.350 -0.030 0.000 0.192 282 E C 1.888 178.479 176.600 -0.014 0.000 0.984 282 E CA 1.146 57.541 56.400 -0.008 0.000 0.806 282 E CB -0.446 29.252 29.700 -0.004 0.000 0.750 282 E HN 0.616 nan 8.360 nan 0.000 0.458 283 I N 1.142 121.706 120.570 -0.011 0.000 2.454 283 I HA -0.277 3.875 4.170 -0.030 0.000 0.254 283 I C 1.651 177.761 176.117 -0.012 0.000 1.156 283 I CA 1.102 62.399 61.300 -0.005 0.000 1.433 283 I CB -0.192 37.793 38.000 -0.026 0.000 1.082 283 I HN 0.137 nan 8.210 nan 0.000 0.432 284 Q N 0.627 120.409 119.800 -0.030 0.000 2.466 284 Q HA -0.069 4.254 4.340 -0.030 0.000 0.210 284 Q C 0.375 176.340 176.000 -0.058 0.000 0.961 284 Q CA -0.059 55.711 55.803 -0.054 0.000 0.953 284 Q CB -0.193 28.526 28.738 -0.032 0.000 1.011 284 Q HN 0.289 nan 8.270 nan 0.000 0.516 285 E N 2.840 123.012 120.200 -0.047 0.000 2.900 285 E HA -0.149 4.183 4.350 -0.030 0.000 0.259 285 E C -0.348 176.210 176.600 -0.069 0.000 0.918 285 E CA 0.508 56.874 56.400 -0.057 0.000 0.960 285 E CB 0.313 29.965 29.700 -0.080 0.000 0.908 285 E HN -0.035 nan 8.360 nan 0.000 0.511 286 K N 5.482 125.851 120.400 -0.051 0.000 2.412 286 K HA 0.105 4.407 4.320 -0.030 0.000 0.281 286 K C 0.186 176.761 176.600 -0.042 0.000 1.027 286 K CA -0.212 56.049 56.287 -0.043 0.000 0.989 286 K CB 0.100 32.603 32.500 0.004 0.000 0.935 286 K HN 0.631 nan 8.250 nan 0.000 0.475 287 I N 0.406 120.945 120.570 -0.051 0.000 2.822 287 I HA 0.300 4.452 4.170 -0.030 0.000 0.312 287 I C -0.077 176.058 176.117 0.030 0.000 1.011 287 I CA -0.843 60.432 61.300 -0.042 0.000 1.105 287 I CB 1.687 39.649 38.000 -0.063 0.000 1.291 287 I HN 0.501 nan 8.210 nan 0.000 0.474 288 D N 1.911 122.326 120.400 0.026 0.000 2.324 288 D HA 0.169 4.791 4.640 -0.030 0.000 0.212 288 D C -0.113 176.381 176.300 0.323 0.000 0.984 288 D CA 1.305 55.413 54.000 0.180 0.000 0.885 288 D CB 0.419 41.364 40.800 0.242 0.000 0.996 288 D HN 0.553 nan 8.370 nan 0.000 0.505 289 F N -1.167 118.873 119.950 0.150 0.000 2.645 289 F HA 0.603 5.113 4.527 -0.028 0.000 0.310 289 F C -1.343 174.568 175.800 0.185 0.000 1.102 289 F CA -1.407 56.719 58.000 0.210 0.000 0.952 289 F CB 1.248 40.452 39.000 0.339 0.000 1.326 289 F HN -0.407 nan 8.300 nan 0.000 0.456 290 V N 2.075 122.217 119.914 0.380 0.000 2.370 290 V HA 0.715 4.817 4.120 -0.030 0.000 0.283 290 V C 0.354 176.694 176.094 0.411 0.000 1.023 290 V CA -0.448 62.012 62.300 0.266 0.000 0.857 290 V CB 1.272 33.263 31.823 0.281 0.000 0.985 290 V HN 1.129 nan 8.190 nan 0.000 0.443 291 G N 5.302 114.265 108.800 0.272 0.000 2.338 291 G HA2 0.644 4.586 3.960 -0.030 0.000 0.298 291 G HA3 0.644 4.586 3.960 -0.030 0.000 0.298 291 G C -0.867 174.151 174.900 0.197 0.000 1.140 291 G CA -0.457 44.817 45.100 0.290 0.000 0.860 291 G HN 0.596 nan 8.290 nan 0.000 0.470 292 L N 2.448 123.823 121.223 0.253 0.000 2.333 292 L HA 0.390 4.712 4.340 -0.030 0.000 0.280 292 L C -0.635 176.375 176.870 0.235 0.000 1.004 292 L CA -1.196 53.815 54.840 0.285 0.000 0.820 292 L CB 1.900 44.154 42.059 0.325 0.000 1.247 292 L HN 0.342 nan 8.230 nan 0.000 0.416 293 N N 2.103 120.938 118.700 0.224 0.000 2.473 293 N HA 0.494 5.216 4.740 -0.030 0.000 0.291 293 N C -1.386 174.269 175.510 0.242 0.000 1.083 293 N CA -0.262 52.889 53.050 0.169 0.000 0.951 293 N CB 1.670 40.259 38.487 0.170 0.000 1.164 293 N HN 0.453 nan 8.380 nan 0.000 0.480 294 Y N 1.233 121.497 120.300 -0.059 0.000 2.442 294 Y HA 0.323 4.855 4.550 -0.030 0.000 0.330 294 Y C -1.087 174.690 175.900 -0.204 0.000 1.100 294 Y CA -0.510 57.600 58.100 0.017 0.000 1.034 294 Y CB 0.769 39.318 38.460 0.149 0.000 1.285 294 Y HN 0.601 nan 8.280 nan 0.000 0.440 295 Y N 1.897 121.784 120.300 -0.688 0.000 2.731 295 Y HA 0.306 4.838 4.550 -0.029 0.000 0.269 295 Y C 0.736 176.366 175.900 -0.449 0.000 1.156 295 Y CA 0.569 58.483 58.100 -0.309 0.000 1.191 295 Y CB 0.986 39.353 38.460 -0.155 0.000 1.382 295 Y HN 0.555 nan 8.280 nan 0.000 0.477 296 S N -0.775 114.516 115.700 -0.682 0.000 2.688 296 S HA 0.834 5.286 4.470 -0.030 0.000 0.275 296 S C -0.515 173.866 174.600 -0.365 0.000 1.175 296 S CA -0.329 57.663 58.200 -0.347 0.000 0.818 296 S CB 1.657 64.698 63.200 -0.265 0.000 1.157 296 S HN 0.290 nan 8.310 nan 0.000 0.482 297 G N -0.234 108.384 108.800 -0.302 0.000 2.533 297 G HA2 0.731 4.673 3.960 -0.030 0.000 0.304 297 G HA3 0.731 4.673 3.960 -0.030 0.000 0.304 297 G C -1.676 172.863 174.900 -0.602 0.000 1.263 297 G CA -0.607 44.326 45.100 -0.279 0.000 0.964 297 G HN 0.730 nan 8.290 nan 0.000 0.479 298 H N -0.023 118.989 119.070 -0.095 0.000 2.954 298 H HA 0.334 4.872 4.556 -0.029 0.000 0.361 298 H C -1.293 174.093 175.328 0.097 0.000 1.122 298 H CA -0.540 55.575 56.048 0.112 0.000 1.217 298 H CB 2.514 32.517 29.762 0.401 0.000 1.776 298 H HN 0.421 nan 8.280 nan 0.000 0.533 299 L N 2.703 124.069 121.223 0.239 0.000 2.325 299 L HA 0.512 4.834 4.340 -0.030 0.000 0.279 299 L C -0.781 176.186 176.870 0.162 0.000 1.054 299 L CA -0.345 54.574 54.840 0.132 0.000 0.804 299 L CB 1.201 43.317 42.059 0.095 0.000 1.200 299 L HN 0.391 nan 8.230 nan 0.000 0.436 300 V N 4.363 124.315 119.914 0.064 0.000 2.971 300 V HA 0.635 4.738 4.120 -0.030 0.000 0.309 300 V C -0.961 175.117 176.094 -0.027 0.000 1.130 300 V CA -0.772 61.508 62.300 -0.033 0.000 0.964 300 V CB 2.417 34.180 31.823 -0.100 0.000 1.029 300 V HN 0.885 nan 8.190 nan 0.000 0.427 301 K N 2.703 123.074 120.400 -0.049 0.000 2.512 301 K HA 0.644 4.946 4.320 -0.030 0.000 0.263 301 K C -1.024 175.581 176.600 0.008 0.000 0.966 301 K CA -0.733 55.556 56.287 0.004 0.000 0.851 301 K CB 2.240 34.751 32.500 0.018 0.000 1.395 301 K HN 0.379 nan 8.250 nan 0.000 0.440 302 F N 1.930 121.831 119.950 -0.081 0.000 2.506 302 F HA 0.265 4.774 4.527 -0.030 0.000 0.351 302 F C -0.457 175.296 175.800 -0.078 0.000 1.136 302 F CA 0.851 58.796 58.000 -0.092 0.000 1.298 302 F CB 0.807 39.762 39.000 -0.075 0.000 1.145 302 F HN 0.749 nan 8.300 nan 0.000 0.593 303 D N 6.360 126.092 120.400 -1.113 0.000 2.369 303 D HA 0.222 4.844 4.640 -0.030 0.000 0.212 303 D C -2.476 173.293 176.300 -0.885 0.000 1.326 303 D CA -1.447 52.075 54.000 -0.798 0.000 0.933 303 D CB 1.718 42.298 40.800 -0.367 0.000 1.516 303 D HN 0.129 nan 8.370 nan 0.000 0.557 304 P HA -0.005 nan 4.420 nan 0.000 0.230 304 P C 0.738 177.891 177.300 -0.244 0.000 1.158 304 P CA 0.797 63.620 63.100 -0.461 0.000 0.769 304 P CB 0.317 31.889 31.700 -0.214 0.000 0.807 305 D N -0.766 119.501 120.400 -0.222 0.000 2.271 305 D HA 0.041 4.663 4.640 -0.030 0.000 0.206 305 D C 0.994 177.225 176.300 -0.115 0.000 0.967 305 D CA 0.096 54.019 54.000 -0.129 0.000 0.867 305 D CB -0.708 40.035 40.800 -0.095 0.000 0.960 305 D HN 0.029 nan 8.370 nan 0.000 0.509 310 V N 0.614 120.337 119.914 -0.317 0.000 2.760 310 V HA 0.528 4.631 4.120 -0.030 0.000 0.309 310 V C -0.552 175.395 176.094 -0.246 0.000 1.077 310 V CA -0.779 61.360 62.300 -0.268 0.000 0.910 310 V CB 2.181 33.846 31.823 -0.264 0.000 1.008 310 V HN 0.238 nan 8.190 nan 0.000 0.424 311 S N 2.978 118.542 115.700 -0.227 0.000 2.542 311 S HA 0.783 5.235 4.470 -0.030 0.000 0.293 311 S C -0.817 173.673 174.600 -0.183 0.000 1.089 311 S CA -0.484 57.628 58.200 -0.147 0.000 0.961 311 S CB 1.508 64.670 63.200 -0.063 0.000 1.062 311 S HN 0.424 nan 8.310 nan 0.000 0.483 312 F N 1.585 121.551 119.950 0.027 0.000 2.418 312 F HA 0.498 5.007 4.527 -0.030 0.000 0.341 312 F C 0.590 176.427 175.800 0.062 0.000 1.120 312 F CA -0.365 57.677 58.000 0.071 0.000 1.232 312 F CB 0.852 39.908 39.000 0.092 0.000 1.175 312 F HN 0.302 nan 8.300 nan 0.000 0.569 313 V N 2.500 122.566 119.914 0.254 0.000 2.638 313 V HA 0.446 4.548 4.120 -0.030 0.000 0.306 313 V C -0.551 175.644 176.094 0.169 0.000 1.052 313 V CA -0.663 61.737 62.300 0.167 0.000 0.885 313 V CB 1.607 33.489 31.823 0.098 0.000 0.999 313 V HN 0.845 nan 8.190 nan 0.000 0.424 314 E N 4.596 124.878 120.200 0.136 0.000 2.390 314 E HA 0.445 4.777 4.350 -0.030 0.000 0.261 314 E C -0.218 176.441 176.600 0.098 0.000 1.076 314 E CA -0.295 56.177 56.400 0.121 0.000 0.905 314 E CB 0.824 30.582 29.700 0.098 0.000 0.984 314 E HN 0.755 nan 8.360 nan 0.000 0.427 315 R N 1.689 122.245 120.500 0.093 0.000 2.930 315 R HA 0.160 4.482 4.340 -0.030 0.000 0.257 315 R C -0.076 176.268 176.300 0.074 0.000 1.107 315 R CA -0.860 55.286 56.100 0.078 0.000 0.999 315 R CB 0.839 31.184 30.300 0.076 0.000 1.209 315 R HN 0.557 nan 8.270 nan 0.000 0.486 316 D N 0.556 120.996 120.400 0.066 0.000 1.761 316 D HA 0.094 4.716 4.640 -0.030 0.000 0.299 316 D C -0.041 176.304 176.300 0.076 0.000 1.042 316 D CA 0.815 54.854 54.000 0.065 0.000 0.906 316 D CB -0.011 40.823 40.800 0.057 0.000 1.328 316 D HN 0.323 nan 8.370 nan 0.000 0.486 317 L N -0.736 120.533 121.223 0.078 0.000 0.922 317 L HA -0.162 4.161 4.340 -0.030 0.000 0.363 317 L C -2.212 174.724 176.870 0.109 0.000 1.004 317 L CA -0.627 54.269 54.840 0.094 0.000 1.212 317 L CB -1.042 41.077 42.059 0.099 0.000 0.106 317 L HN 0.358 nan 8.230 nan 0.000 0.197 318 P HA 0.181 nan 4.420 nan 0.000 0.268 318 P C -0.835 176.579 177.300 0.190 0.000 1.204 318 P CA 0.237 63.429 63.100 0.155 0.000 0.768 318 P CB 0.771 32.574 31.700 0.171 0.000 0.842 319 K N 0.788 121.297 120.400 0.181 0.000 2.340 319 K HA 0.510 4.812 4.320 -0.030 0.000 0.244 319 K C 0.635 177.322 176.600 0.145 0.000 0.973 319 K CA -0.700 55.683 56.287 0.161 0.000 0.828 319 K CB 1.566 34.132 32.500 0.110 0.000 1.226 319 K HN 0.444 nan 8.250 nan 0.000 0.437 320 T N -2.224 112.324 114.554 -0.010 0.000 2.849 320 T HA 0.314 4.646 4.350 -0.030 0.000 0.276 320 T C 1.314 175.839 174.700 -0.292 0.000 0.971 320 T CA -0.342 61.556 62.100 -0.336 0.000 0.949 320 T CB 1.187 69.644 68.868 -0.685 0.000 1.093 320 T HN 0.546 nan 8.240 nan 0.000 0.545 321 A N 0.349 122.924 122.820 -0.409 0.000 2.084 321 A HA -0.037 4.265 4.320 -0.030 0.000 0.221 321 A C 2.193 179.559 177.584 -0.363 0.000 1.161 321 A CA 1.267 53.127 52.037 -0.295 0.000 0.653 321 A CB -0.954 17.874 19.000 -0.286 0.000 0.802 321 A HN 0.776 nan 8.150 nan 0.000 0.457 322 M N -1.806 117.438 119.600 -0.594 0.000 2.558 322 M HA 0.121 4.584 4.480 -0.030 0.000 0.255 322 M C 1.570 177.572 176.300 -0.497 0.000 1.113 322 M CA 1.056 55.900 55.300 -0.759 0.000 1.097 322 M CB -1.016 30.532 32.600 -1.753 0.000 1.426 322 M HN 0.805 nan 8.290 nan 0.000 0.488 323 G N -0.224 108.415 108.800 -0.269 0.000 2.141 323 G HA2 -0.185 3.757 3.960 -0.030 0.000 0.242 323 G HA3 -0.185 3.757 3.960 -0.030 0.000 0.242 323 G C -0.587 174.406 174.900 0.154 0.000 0.982 323 G CA -0.351 44.729 45.100 -0.032 0.000 0.662 323 G HN 0.413 nan 8.290 nan 0.000 0.527 324 W N 2.039 123.328 121.300 -0.019 0.000 2.335 324 W HA 0.568 5.210 4.660 -0.031 0.000 0.306 324 W C 0.608 177.136 176.519 0.014 0.000 1.216 324 W CA -1.612 55.725 57.345 -0.014 0.000 1.237 324 W CB 0.086 29.542 29.460 -0.007 0.000 1.243 324 W HN 0.248 nan 8.180 nan 0.000 0.493 325 E N 2.863 123.184 120.200 0.200 0.000 2.417 325 E HA 0.081 4.413 4.350 -0.030 0.000 0.261 325 E C -0.090 176.638 176.600 0.213 0.000 1.000 325 E CA 0.047 56.540 56.400 0.155 0.000 0.919 325 E CB 0.797 30.539 29.700 0.070 0.000 0.955 325 E HN 0.250 nan 8.360 nan 0.000 0.455 326 I N 3.799 124.536 120.570 0.279 0.000 2.308 326 I HA 0.052 4.204 4.170 -0.030 0.000 0.293 326 I C -0.478 175.802 176.117 0.272 0.000 1.078 326 I CA -0.329 61.199 61.300 0.380 0.000 1.292 326 I CB 0.472 38.741 38.000 0.448 0.000 1.423 326 I HN 0.223 nan 8.210 nan 0.000 0.493 327 V N 8.582 128.677 119.914 0.302 0.000 2.383 327 V HA 0.186 4.288 4.120 -0.030 0.000 0.261 327 V C -1.763 174.462 176.094 0.219 0.000 0.987 327 V CA -0.978 61.470 62.300 0.246 0.000 0.853 327 V CB 0.946 32.940 31.823 0.285 0.000 1.095 327 V HN 0.549 nan 8.190 nan 0.000 0.461 328 P HA -0.169 nan 4.420 nan 0.000 0.219 328 P C 1.599 178.768 177.300 -0.218 0.000 1.146 328 P CA 1.047 63.834 63.100 -0.522 0.000 0.808 328 P CB 0.296 31.637 31.700 -0.599 0.000 0.779 329 E N -0.236 119.915 120.200 -0.081 0.000 2.409 329 E HA -0.077 4.255 4.350 -0.030 0.000 0.198 329 E C 2.003 178.491 176.600 -0.187 0.000 1.024 329 E CA 1.347 57.709 56.400 -0.063 0.000 0.861 329 E CB -1.436 28.258 29.700 -0.011 0.000 0.788 329 E HN 0.199 nan 8.360 nan 0.000 0.521 330 G N 1.984 110.639 108.800 -0.242 0.000 2.432 330 G HA2 -0.230 3.712 3.960 -0.030 0.000 0.219 330 G HA3 -0.230 3.712 3.960 -0.030 0.000 0.219 330 G C 1.597 176.103 174.900 -0.658 0.000 1.135 330 G CA 0.706 45.522 45.100 -0.474 0.000 0.767 330 G HN 0.347 nan 8.290 nan 0.000 0.550 331 I N -0.856 119.281 120.570 -0.721 0.000 2.439 331 I HA -0.069 4.084 4.170 -0.030 0.000 0.251 331 I C 2.394 178.457 176.117 -0.090 0.000 1.139 331 I CA 0.932 61.941 61.300 -0.484 0.000 1.438 331 I CB -0.010 37.924 38.000 -0.110 0.000 1.085 331 I HN 0.339 nan 8.210 nan 0.000 0.427 332 Y N 0.113 120.331 120.300 -0.136 0.000 2.163 332 Y HA -0.318 4.214 4.550 -0.029 0.000 0.288 332 Y C 2.199 178.057 175.900 -0.071 0.000 1.136 332 Y CA 1.847 59.904 58.100 -0.072 0.000 1.147 332 Y CB -0.868 37.556 38.460 -0.060 0.000 0.987 332 Y HN 0.343 nan 8.280 nan 0.000 0.509 333 W N 0.520 121.589 121.300 -0.386 0.000 2.338 333 W HA -0.246 4.396 4.660 -0.031 0.000 0.304 333 W C 2.081 178.435 176.519 -0.276 0.000 1.212 333 W CA 2.193 59.263 57.345 -0.459 0.000 1.264 333 W CB -0.425 28.654 29.460 -0.635 0.000 1.142 333 W HN 0.221 nan 8.180 nan 0.000 0.512 334 I N 0.206 120.850 120.570 0.123 0.000 2.439 334 I HA -0.174 3.978 4.170 -0.030 0.000 0.251 334 I C 2.146 178.274 176.117 0.018 0.000 1.139 334 I CA 1.483 62.921 61.300 0.229 0.000 1.438 334 I CB -0.504 37.742 38.000 0.410 0.000 1.085 334 I HN -0.001 nan 8.210 nan 0.000 0.427 335 L N -0.200 120.971 121.223 -0.086 0.000 2.072 335 L HA -0.138 4.184 4.340 -0.030 0.000 0.205 335 L C 2.477 179.211 176.870 -0.227 0.000 1.079 335 L CA 0.896 55.675 54.840 -0.102 0.000 0.752 335 L CB -0.656 41.376 42.059 -0.045 0.000 0.906 335 L HN 0.056 nan 8.230 nan 0.000 0.436 336 K N 0.283 120.435 120.400 -0.413 0.000 2.025 336 K HA -0.184 4.118 4.320 -0.030 0.000 0.207 336 K C 2.107 178.456 176.600 -0.418 0.000 1.049 336 K CA 1.212 57.220 56.287 -0.466 0.000 0.933 336 K CB -0.272 31.806 32.500 -0.703 0.000 0.714 336 K HN 0.016 nan 8.250 nan 0.000 0.438 337 K N 1.222 121.289 120.400 -0.555 0.000 2.063 337 K HA -0.102 4.200 4.320 -0.030 0.000 0.208 337 K C 2.016 178.522 176.600 -0.156 0.000 1.048 337 K CA 0.843 56.846 56.287 -0.474 0.000 0.928 337 K CB -0.534 31.448 32.500 -0.863 0.000 0.713 337 K HN -0.038 nan 8.250 nan 0.000 0.442 338 V N 0.692 120.515 119.914 -0.152 0.000 2.427 338 V HA -0.225 3.877 4.120 -0.030 0.000 0.248 338 V C 2.211 178.179 176.094 -0.210 0.000 1.051 338 V CA 2.052 64.161 62.300 -0.319 0.000 1.048 338 V CB -0.274 31.211 31.823 -0.563 0.000 0.666 338 V HN 0.415 nan 8.190 nan 0.000 0.456 339 K N -0.328 119.960 120.400 -0.188 0.000 2.057 339 K HA -0.203 4.099 4.320 -0.030 0.000 0.206 339 K C 2.038 178.533 176.600 -0.175 0.000 1.050 339 K CA 1.967 58.157 56.287 -0.161 0.000 0.935 339 K CB -0.212 32.202 32.500 -0.144 0.000 0.715 339 K HN 0.601 nan 8.250 nan 0.000 0.439 340 E N 0.316 120.397 120.200 -0.197 0.000 2.077 340 E HA -0.190 4.142 4.350 -0.030 0.000 0.193 340 E C 1.895 178.359 176.600 -0.226 0.000 0.989 340 E CA 1.670 57.953 56.400 -0.194 0.000 0.800 340 E CB 0.120 29.696 29.700 -0.207 0.000 0.746 340 E HN 0.422 nan 8.360 nan 0.000 0.452 341 E N -0.963 119.070 120.200 -0.279 0.000 2.102 341 E HA -0.078 4.255 4.350 -0.030 0.000 0.190 341 E C 1.049 177.178 176.600 -0.786 0.000 0.971 341 E CA 0.784 56.872 56.400 -0.519 0.000 0.821 341 E CB 0.250 29.634 29.700 -0.528 0.000 0.777 341 E HN 0.307 nan 8.360 nan 0.000 0.460 342 Y N -0.764 119.425 120.300 -0.185 0.000 2.423 342 Y HA 0.213 4.745 4.550 -0.030 0.000 0.257 342 Y C 0.260 175.856 175.900 -0.506 0.000 1.087 342 Y CA -0.470 57.391 58.100 -0.398 0.000 1.258 342 Y CB 0.408 38.598 38.460 -0.450 0.000 1.237 342 Y HN -0.119 nan 8.280 nan 0.000 0.517 343 N N 1.288 119.857 118.700 -0.218 0.000 2.688 343 N HA -0.128 4.594 4.740 -0.030 0.000 0.258 343 N C -2.886 172.524 175.510 -0.167 0.000 1.016 343 N CA 0.144 53.091 53.050 -0.172 0.000 0.747 343 N CB -0.417 37.985 38.487 -0.141 0.000 0.895 343 N HN 0.153 nan 8.380 nan 0.000 0.543 344 P HA 0.134 nan 4.420 nan 0.000 0.271 344 P C -1.722 175.618 177.300 0.068 0.000 1.218 344 P CA -1.029 62.084 63.100 0.021 0.000 0.780 344 P CB 0.575 32.340 31.700 0.109 0.000 0.901 345 P HA -0.047 nan 4.420 nan 0.000 0.217 345 P C 0.050 177.412 177.300 0.104 0.000 1.151 345 P CA 1.451 64.615 63.100 0.105 0.000 0.828 345 P CB 0.535 32.315 31.700 0.134 0.000 0.788 346 E N -0.877 119.421 120.200 0.163 0.000 2.293 346 E HA 0.496 4.828 4.350 -0.030 0.000 0.270 346 E C -1.254 175.464 176.600 0.196 0.000 0.879 346 E CA -0.929 55.556 56.400 0.141 0.000 0.756 346 E CB 3.011 32.837 29.700 0.210 0.000 1.208 346 E HN -0.285 nan 8.360 nan 0.000 0.428 347 V N 2.519 122.472 119.914 0.065 0.000 2.735 347 V HA 0.461 4.563 4.120 -0.030 0.000 0.310 347 V C -1.330 174.758 176.094 -0.009 0.000 1.061 347 V CA -0.828 61.554 62.300 0.137 0.000 0.913 347 V CB 1.165 33.041 31.823 0.088 0.000 1.005 347 V HN 0.587 nan 8.190 nan 0.000 0.428 348 Y N 2.759 123.163 120.300 0.173 0.000 2.462 348 Y HA 0.561 5.093 4.550 -0.030 0.000 0.346 348 Y C -0.042 175.953 175.900 0.159 0.000 0.976 348 Y CA -1.110 57.057 58.100 0.111 0.000 1.044 348 Y CB 1.842 40.328 38.460 0.043 0.000 1.230 348 Y HN 0.346 nan 8.280 nan 0.000 0.455 349 I N 3.105 123.870 120.570 0.325 0.000 2.363 349 I HA 0.046 4.198 4.170 -0.030 0.000 0.292 349 I C 1.101 177.358 176.117 0.233 0.000 1.075 349 I CA 0.204 61.664 61.300 0.267 0.000 1.333 349 I CB 0.478 38.654 38.000 0.294 0.000 1.415 349 I HN 0.820 nan 8.210 nan 0.000 0.502 350 T N 2.552 117.197 114.554 0.152 0.000 3.037 350 T HA 0.261 4.593 4.350 -0.030 0.000 0.251 350 T C 0.521 175.246 174.700 0.041 0.000 1.079 350 T CA 0.035 62.141 62.100 0.010 0.000 1.067 350 T CB 0.402 69.230 68.868 -0.067 0.000 0.948 350 T HN 0.558 nan 8.240 nan 0.000 0.496 351 E N 0.915 121.149 120.200 0.057 0.000 2.335 351 E HA 0.455 4.788 4.350 -0.030 0.000 0.280 351 E C -1.479 175.029 176.600 -0.154 0.000 0.918 351 E CA -0.740 55.698 56.400 0.063 0.000 0.765 351 E CB 1.973 31.750 29.700 0.129 0.000 1.218 351 E HN 0.219 nan 8.360 nan 0.000 0.425 352 N N 1.697 120.310 118.700 -0.144 0.000 2.431 352 N HA 0.604 5.326 4.740 -0.030 0.000 0.275 352 N C -1.296 174.295 175.510 0.136 0.000 1.091 352 N CA -0.263 52.675 53.050 -0.188 0.000 0.922 352 N CB 2.240 40.754 38.487 0.044 0.000 1.666 352 N HN 0.654 nan 8.380 nan 0.000 0.484 353 G N 0.568 109.530 108.800 0.271 0.000 2.322 353 G HA2 0.678 4.620 3.960 -0.030 0.000 0.295 353 G HA3 0.678 4.620 3.960 -0.030 0.000 0.295 353 G C -2.154 172.781 174.900 0.059 0.000 1.369 353 G CA -0.046 45.294 45.100 0.399 0.000 0.821 353 G HN 0.731 nan 8.290 nan 0.000 0.536 354 A N -1.286 121.437 122.820 -0.161 0.000 2.572 354 A HA 1.017 5.319 4.320 -0.030 0.000 0.295 354 A C -0.274 176.743 177.584 -0.946 0.000 1.072 354 A CA 0.225 51.839 52.037 -0.705 0.000 0.691 354 A CB 1.461 19.762 19.000 -1.165 0.000 1.291 354 A HN 2.452 nan 8.150 nan 0.000 0.404 355 A N 0.884 122.836 122.820 -1.448 0.000 2.292 355 A HA 0.876 5.178 4.320 -0.030 0.000 0.319 355 A C -1.095 175.856 177.584 -1.056 0.000 1.206 355 A CA -0.186 51.084 52.037 -1.280 0.000 0.835 355 A CB 0.072 18.212 19.000 -1.433 0.000 1.164 355 A HN 0.837 nan 8.150 nan 0.000 0.505 356 F N -0.049 119.720 119.950 -0.302 0.000 2.643 356 F HA 0.308 4.817 4.527 -0.030 0.000 0.314 356 F C -0.383 175.351 175.800 -0.110 0.000 1.096 356 F CA -0.916 56.980 58.000 -0.172 0.000 0.953 356 F CB 1.708 40.640 39.000 -0.113 0.000 1.345 356 F HN 0.516 nan 8.300 nan 0.000 0.468 357 D N 2.255 122.746 120.400 0.152 0.000 2.398 357 D HA 0.064 4.686 4.640 -0.030 0.000 0.250 357 D C -0.585 175.779 176.300 0.106 0.000 1.287 357 D CA 0.289 54.345 54.000 0.092 0.000 0.992 357 D CB 0.082 40.923 40.800 0.068 0.000 1.071 357 D HN 0.324 nan 8.370 nan 0.000 0.514 358 D N 0.780 121.260 120.400 0.133 0.000 2.313 358 D HA 0.299 4.921 4.640 -0.030 0.000 0.247 358 D C 0.479 176.850 176.300 0.118 0.000 1.094 358 D CA -0.272 53.813 54.000 0.142 0.000 0.925 358 D CB 2.120 43.066 40.800 0.245 0.000 1.188 358 D HN 0.101 nan 8.370 nan 0.000 0.430 359 V N -1.692 118.211 119.914 -0.019 0.000 2.777 359 V HA 0.324 4.427 4.120 -0.030 0.000 0.306 359 V C -0.292 175.652 176.094 -0.250 0.000 1.112 359 V CA -1.135 61.106 62.300 -0.098 0.000 0.917 359 V CB 1.447 33.247 31.823 -0.038 0.000 1.018 359 V HN 0.211 nan 8.190 nan 0.000 0.426 360 V N 2.855 122.559 119.914 -0.351 0.000 2.387 360 V HA 0.318 4.421 4.120 -0.030 0.000 0.260 360 V C 1.026 177.000 176.094 -0.200 0.000 1.054 360 V CA 0.293 62.372 62.300 -0.368 0.000 0.967 360 V CB 0.219 31.797 31.823 -0.409 0.000 1.036 360 V HN 0.990 nan 8.190 nan 0.000 0.481 361 S N 3.823 119.417 115.700 -0.177 0.000 2.596 361 S HA 0.262 4.714 4.470 -0.030 0.000 0.260 361 S C 1.854 176.424 174.600 -0.050 0.000 1.336 361 S CA 0.208 58.367 58.200 -0.067 0.000 0.993 361 S CB 0.859 64.075 63.200 0.026 0.000 0.923 361 S HN 0.997 nan 8.310 nan 0.000 0.567 362 E N 1.173 121.366 120.200 -0.011 0.000 2.187 362 E HA -0.260 4.072 4.350 -0.030 0.000 0.199 362 E C 1.135 177.729 176.600 -0.010 0.000 1.004 362 E CA 1.844 58.238 56.400 -0.011 0.000 0.813 362 E CB -1.194 nan 29.700 nan 0.000 0.736 362 E HN 0.840 nan 8.360 nan 0.000 0.468 363 D N -1.836 118.570 120.400 0.010 0.000 2.378 363 D HA 0.228 4.850 4.640 -0.030 0.000 0.227 363 D C 1.473 177.758 176.300 -0.025 0.000 1.012 363 D CA 0.853 54.860 54.000 0.012 0.000 0.905 363 D CB -0.437 40.404 40.800 0.068 0.000 0.895 363 D HN 0.905 nan 8.370 nan 0.000 0.532 364 G N -0.082 108.680 108.800 -0.063 0.000 2.153 364 G HA2 -0.339 3.603 3.960 -0.030 0.000 0.252 364 G HA3 -0.339 3.603 3.960 -0.030 0.000 0.252 364 G C 0.286 175.111 174.900 -0.126 0.000 0.994 364 G CA 0.130 45.175 45.100 -0.092 0.000 0.698 364 G HN 0.456 nan 8.290 nan 0.000 0.521 365 R N -1.320 119.071 120.500 -0.181 0.000 2.797 365 R HA 0.695 5.017 4.340 -0.030 0.000 0.251 365 R C -0.520 175.513 176.300 -0.446 0.000 1.107 365 R CA -0.711 55.224 56.100 -0.274 0.000 1.084 365 R CB 1.843 31.964 30.300 -0.298 0.000 1.205 365 R HN 0.118 nan 8.270 nan 0.000 0.515 366 V N 2.595 122.260 119.914 -0.416 0.000 2.376 366 V HA 0.210 4.312 4.120 -0.030 0.000 0.287 366 V C -0.600 175.310 176.094 -0.306 0.000 1.015 366 V CA -0.776 61.310 62.300 -0.355 0.000 0.834 366 V CB 1.280 32.970 31.823 -0.222 0.000 1.001 366 V HN 0.655 nan 8.190 nan 0.000 0.428 367 H N 4.356 123.413 119.070 -0.022 0.000 2.788 367 H HA 0.224 4.762 4.556 -0.031 0.000 0.254 367 H C -0.148 175.159 175.328 -0.036 0.000 1.541 367 H CA -0.555 55.485 56.048 -0.013 0.000 1.295 367 H CB 0.342 30.091 29.762 -0.022 0.000 1.592 367 H HN 0.760 nan 8.280 nan 0.000 0.545 368 D N 1.637 122.063 120.400 0.044 0.000 2.767 368 D HA -0.030 4.592 4.640 -0.030 0.000 0.241 368 D C 1.134 177.396 176.300 -0.063 0.000 1.187 368 D CA -0.537 53.453 54.000 -0.017 0.000 0.999 368 D CB 0.801 41.611 40.800 0.017 0.000 1.042 368 D HN 0.185 nan 8.370 nan 0.000 0.510 369 Q N 1.867 121.619 119.800 -0.080 0.000 2.170 369 Q HA -0.223 4.099 4.340 -0.030 0.000 0.203 369 Q C 1.323 177.202 176.000 -0.201 0.000 0.976 369 Q CA 1.857 57.584 55.803 -0.126 0.000 0.858 369 Q CB -0.173 28.508 28.738 -0.095 0.000 0.907 369 Q HN 0.518 nan 8.270 nan 0.000 0.433 370 N N -0.310 118.198 118.700 -0.319 0.000 2.120 370 N HA -0.217 4.505 4.740 -0.030 0.000 0.188 370 N C 1.611 176.921 175.510 -0.332 0.000 1.024 370 N CA 1.725 54.436 53.050 -0.565 0.000 0.852 370 N CB -0.576 37.138 38.487 -1.289 0.000 1.003 370 N HN 0.256 nan 8.380 nan 0.000 0.424 371 R N 0.430 120.849 120.500 -0.135 0.000 2.062 371 R HA 0.146 4.468 4.340 -0.030 0.000 0.229 371 R C 2.166 178.499 176.300 0.055 0.000 1.128 371 R CA 0.900 57.123 56.100 0.204 0.000 0.960 371 R CB -0.277 30.143 30.300 0.200 0.000 0.855 371 R HN 0.213 nan 8.270 nan 0.000 0.432 372 I N 1.362 121.821 120.570 -0.185 0.000 2.113 372 I HA -0.362 3.790 4.170 -0.030 0.000 0.242 372 I C 1.711 177.535 176.117 -0.490 0.000 1.064 372 I CA 1.655 62.585 61.300 -0.617 0.000 1.320 372 I CB -0.469 37.115 38.000 -0.694 0.000 1.028 372 I HN 0.245 nan 8.210 nan 0.000 0.406 373 D N -0.132 120.139 120.400 -0.215 0.000 2.123 373 D HA -0.237 4.385 4.640 -0.030 0.000 0.196 373 D C 1.896 178.255 176.300 0.098 0.000 0.992 373 D CA 1.379 55.337 54.000 -0.071 0.000 0.833 373 D CB -0.472 40.309 40.800 -0.032 0.000 0.954 373 D HN 0.392 nan 8.370 nan 0.000 0.455 374 Y N 1.302 121.673 120.300 0.117 0.000 2.070 374 Y HA -0.198 4.334 4.550 -0.030 0.000 0.280 374 Y C 2.229 178.361 175.900 0.386 0.000 1.148 374 Y CA 1.531 59.820 58.100 0.316 0.000 1.125 374 Y CB -0.527 38.166 38.460 0.388 0.000 0.975 374 Y HN -0.083 nan 8.280 nan 0.000 0.492 375 L N -0.217 121.292 121.223 0.476 0.000 2.079 375 L HA -0.272 4.051 4.340 -0.030 0.000 0.210 375 L C 2.731 179.863 176.870 0.435 0.000 1.081 375 L CA 1.812 56.947 54.840 0.492 0.000 0.752 375 L CB -0.848 41.498 42.059 0.478 0.000 0.896 375 L HN 0.036 nan 8.230 nan 0.000 0.433 376 K N 0.041 120.580 120.400 0.231 0.000 2.032 376 K HA -0.165 4.138 4.320 -0.030 0.000 0.209 376 K C 2.165 178.919 176.600 0.257 0.000 1.048 376 K CA 1.321 57.815 56.287 0.345 0.000 0.927 376 K CB -0.632 31.966 32.500 0.162 0.000 0.712 376 K HN 0.497 nan 8.250 nan 0.000 0.441 377 A N -0.462 122.448 122.820 0.149 0.000 1.969 377 A HA -0.107 4.195 4.320 -0.030 0.000 0.218 377 A C 2.008 179.594 177.584 0.003 0.000 1.169 377 A CA 2.051 54.111 52.037 0.038 0.000 0.635 377 A CB -0.742 18.226 19.000 -0.053 0.000 0.810 377 A HN 0.707 nan 8.150 nan 0.000 0.445 378 H N -0.504 118.621 119.070 0.091 0.000 2.343 378 H HA 0.117 4.655 4.556 -0.031 0.000 0.303 378 H C 1.842 177.319 175.328 0.248 0.000 1.068 378 H CA 1.588 57.731 56.048 0.159 0.000 1.359 378 H CB -0.186 29.685 29.762 0.181 0.000 1.402 378 H HN 0.409 nan 8.280 nan 0.000 0.515 379 I N 0.261 121.050 120.570 0.365 0.000 2.423 379 I HA -0.227 3.925 4.170 -0.030 0.000 0.254 379 I C 2.462 178.824 176.117 0.407 0.000 1.151 379 I CA 1.314 62.782 61.300 0.281 0.000 1.421 379 I CB -0.257 37.886 38.000 0.239 0.000 1.079 379 I HN 0.383 nan 8.210 nan 0.000 0.431 380 G N -0.540 108.430 108.800 0.283 0.000 2.426 380 G HA2 -0.138 3.804 3.960 -0.030 0.000 0.214 380 G HA3 -0.138 3.804 3.960 -0.030 0.000 0.214 380 G C 1.578 176.608 174.900 0.217 0.000 1.156 380 G CA 0.058 45.281 45.100 0.205 0.000 0.802 380 G HN 0.240 nan 8.290 nan 0.000 0.534 381 Q N 0.541 120.439 119.800 0.164 0.000 2.172 381 Q HA 0.090 4.413 4.340 -0.030 0.000 0.200 381 Q C 2.912 179.048 176.000 0.227 0.000 0.964 381 Q CA 1.148 57.030 55.803 0.133 0.000 0.855 381 Q CB -0.415 28.355 28.738 0.054 0.000 0.918 381 Q HN 0.436 nan 8.270 nan 0.000 0.444 382 A N 0.080 123.074 122.820 0.290 0.000 1.902 382 A HA -0.187 4.115 4.320 -0.030 0.000 0.217 382 A C 1.871 179.604 177.584 0.247 0.000 1.181 382 A CA 1.264 53.494 52.037 0.322 0.000 0.623 382 A CB -1.084 18.181 19.000 0.443 0.000 0.818 382 A HN 0.542 nan 8.150 nan 0.000 0.443 383 W N 0.947 122.249 121.300 0.003 0.000 2.338 383 W HA -0.225 4.426 4.660 -0.016 0.000 0.304 383 W C 2.198 178.574 176.519 -0.238 0.000 1.212 383 W CA 2.310 59.395 57.345 -0.434 0.000 1.264 383 W CB -0.033 29.064 29.460 -0.604 0.000 1.142 383 W HN 0.295 nan 8.180 nan 0.000 0.512 384 K N 0.125 120.565 120.400 0.067 0.000 2.097 384 K HA -0.183 4.120 4.320 -0.030 0.000 0.206 384 K C 2.102 178.657 176.600 -0.075 0.000 1.049 384 K CA 1.606 57.842 56.287 -0.085 0.000 0.933 384 K CB -0.465 32.035 32.500 0.001 0.000 0.717 384 K HN 0.181 nan 8.250 nan 0.000 0.442 385 A N 1.406 124.279 122.820 0.089 0.000 1.898 385 A HA -0.114 4.188 4.320 -0.030 0.000 0.216 385 A C 2.048 179.578 177.584 -0.090 0.000 1.181 385 A CA 1.300 53.391 52.037 0.089 0.000 0.620 385 A CB -0.513 18.538 19.000 0.084 0.000 0.819 385 A HN 0.337 nan 8.150 nan 0.000 0.442 386 I N -0.183 120.274 120.570 -0.188 0.000 2.264 386 I HA -0.294 3.858 4.170 -0.030 0.000 0.248 386 I C 2.432 178.347 176.117 -0.336 0.000 1.111 386 I CA 1.179 62.323 61.300 -0.259 0.000 1.382 386 I CB -0.308 37.482 38.000 -0.349 0.000 1.060 386 I HN 0.338 nan 8.210 nan 0.000 0.418 387 Q N 0.800 120.304 119.800 -0.494 0.000 2.224 387 Q HA -0.157 4.165 4.340 -0.030 0.000 0.203 387 Q C 1.252 177.104 176.000 -0.246 0.000 0.970 387 Q CA 1.203 56.726 55.803 -0.465 0.000 0.865 387 Q CB -0.352 27.991 28.738 -0.658 0.000 0.922 387 Q HN 0.634 nan 8.270 nan 0.000 0.445 388 E N -0.446 119.654 120.200 -0.166 0.000 2.394 388 E HA 0.290 4.622 4.350 -0.030 0.000 0.191 388 E C 0.368 176.908 176.600 -0.100 0.000 1.044 388 E CA 0.228 56.571 56.400 -0.095 0.000 0.939 388 E CB 0.285 29.974 29.700 -0.018 0.000 1.089 388 E HN 0.379 nan 8.360 nan 0.000 0.456 389 G N 1.055 109.783 108.800 -0.120 0.000 2.132 389 G HA2 -0.266 3.676 3.960 -0.030 0.000 0.234 389 G HA3 -0.266 3.676 3.960 -0.030 0.000 0.234 389 G C 0.320 175.167 174.900 -0.088 0.000 0.989 389 G CA -0.129 44.911 45.100 -0.100 0.000 0.676 389 G HN 0.200 nan 8.290 nan 0.000 0.522 390 V N 2.384 122.242 119.914 -0.094 0.000 2.470 390 V HA 0.298 4.400 4.120 -0.030 0.000 0.276 390 V C -0.698 175.367 176.094 -0.049 0.000 1.040 390 V CA -0.498 61.757 62.300 -0.075 0.000 1.008 390 V CB 1.206 32.983 31.823 -0.076 0.000 0.990 390 V HN 0.253 nan 8.190 nan 0.000 0.477 391 P HA 0.058 nan 4.420 nan 0.000 0.238 391 P C -0.324 176.956 177.300 -0.034 0.000 1.714 391 P CA -0.274 62.811 63.100 -0.026 0.000 0.908 391 P CB 0.029 31.721 31.700 -0.014 0.000 1.893 392 L N 1.751 122.975 121.223 0.001 0.000 2.369 392 L HA 0.109 4.431 4.340 -0.030 0.000 0.279 392 L C 1.173 178.043 176.870 -0.000 0.000 1.108 392 L CA 0.570 55.424 54.840 0.024 0.000 0.852 392 L CB 0.532 42.693 42.059 0.169 0.000 1.169 392 L HN -0.164 nan 8.230 nan 0.000 0.452 393 K N 3.791 123.927 120.400 -0.440 0.000 2.354 393 K HA 0.507 4.809 4.320 -0.030 0.000 0.194 393 K C 0.516 176.478 176.600 -1.063 0.000 1.038 393 K CA 0.493 56.390 56.287 -0.650 0.000 1.052 393 K CB 0.573 32.579 32.500 -0.822 0.000 0.861 393 K HN 0.706 nan 8.250 nan 0.000 0.535 394 G N 0.035 108.142 108.800 -1.155 0.000 2.523 394 G HA2 0.414 4.356 3.960 -0.030 0.000 0.291 394 G HA3 0.414 4.356 3.960 -0.030 0.000 0.291 394 G C -2.279 172.327 174.900 -0.489 0.000 1.450 394 G CA -0.691 43.688 45.100 -1.202 0.000 0.790 394 G HN -0.008 nan 8.290 nan 0.000 0.496 395 Y N -0.023 119.906 120.300 -0.618 0.000 2.358 395 Y HA 0.714 5.249 4.550 -0.025 0.000 0.324 395 Y C -2.018 173.825 175.900 -0.096 0.000 1.123 395 Y CA -1.485 56.556 58.100 -0.097 0.000 1.067 395 Y CB 1.478 39.969 38.460 0.052 0.000 1.230 395 Y HN 0.468 nan 8.280 nan 0.000 0.429 396 F N 5.528 125.302 119.950 -0.293 0.000 2.467 396 F HA 0.598 5.110 4.527 -0.026 0.000 0.336 396 F C -0.458 175.167 175.800 -0.291 0.000 1.123 396 F CA -1.160 56.751 58.000 -0.148 0.000 0.964 396 F CB 1.736 40.674 39.000 -0.103 0.000 1.136 396 F HN 0.211 nan 8.300 nan 0.000 0.447 397 V N 3.559 123.483 119.914 0.017 0.000 2.498 397 V HA 0.047 4.149 4.120 -0.030 0.000 0.279 397 V C -0.484 175.700 176.094 0.151 0.000 1.048 397 V CA -0.695 61.602 62.300 -0.004 0.000 0.967 397 V CB 1.118 32.829 31.823 -0.186 0.000 0.988 397 V HN 0.736 nan 8.190 nan 0.000 0.473 398 W N 5.671 127.024 121.300 0.088 0.000 2.316 398 W HA 0.594 5.236 4.660 -0.030 0.000 0.308 398 W C -0.136 176.520 176.519 0.229 0.000 1.106 398 W CA -0.097 57.340 57.345 0.153 0.000 1.262 398 W CB 1.612 31.200 29.460 0.212 0.000 1.233 398 W HN 0.618 nan 8.180 nan 0.000 0.447 399 S N 4.167 119.723 115.700 -0.239 0.000 2.667 399 S HA 0.300 4.752 4.470 -0.030 0.000 0.292 399 S C 0.415 174.841 174.600 -0.290 0.000 1.126 399 S CA -0.690 57.102 58.200 -0.680 0.000 0.881 399 S CB 1.453 63.769 63.200 -1.474 0.000 1.132 399 S HN 0.534 nan 8.310 nan 0.000 0.492 400 L N 2.298 123.376 121.223 -0.242 0.000 2.012 400 L HA 0.282 4.604 4.340 -0.030 0.000 0.210 400 L C -0.132 176.659 176.870 -0.132 0.000 1.073 400 L CA 1.998 56.765 54.840 -0.123 0.000 0.748 400 L CB -0.462 41.549 42.059 -0.080 0.000 0.891 400 L HN 0.636 nan 8.230 nan 0.000 0.431 401 L N -0.536 120.578 121.223 -0.182 0.000 2.370 401 L HA 0.397 4.719 4.340 -0.030 0.000 0.266 401 L C -0.616 176.182 176.870 -0.120 0.000 1.002 401 L CA -1.303 53.459 54.840 -0.129 0.000 0.818 401 L CB 1.304 43.306 42.059 -0.094 0.000 1.325 401 L HN -0.179 nan 8.230 nan 0.000 0.418 402 D N 1.927 122.276 120.400 -0.085 0.000 2.449 402 D HA 0.231 4.853 4.640 -0.030 0.000 0.236 402 D C -0.399 175.968 176.300 0.111 0.000 1.149 402 D CA 0.710 54.703 54.000 -0.012 0.000 0.878 402 D CB 0.414 41.125 40.800 -0.148 0.000 1.198 402 D HN 0.687 nan 8.370 nan 0.000 0.446 403 N N -0.654 118.168 118.700 0.203 0.000 3.378 403 N HA 0.218 4.940 4.740 -0.030 0.000 0.294 403 N C -1.494 174.075 175.510 0.098 0.000 1.544 403 N CA -0.930 52.250 53.050 0.215 0.000 0.872 403 N CB 0.090 38.593 38.487 0.025 0.000 1.670 403 N HN 0.211 nan 8.380 nan 0.000 0.551 404 F N 0.938 120.721 119.950 -0.278 0.000 2.490 404 F HA 0.294 4.803 4.527 -0.030 0.000 0.357 404 F C 0.685 176.063 175.800 -0.703 0.000 1.166 404 F CA -0.328 57.202 58.000 -0.783 0.000 1.116 404 F CB 0.362 38.883 39.000 -0.798 0.000 1.171 404 F HN 0.634 nan 8.300 nan 0.000 0.576 405 E N 7.270 126.930 120.200 -0.901 0.000 2.392 405 E HA 0.172 4.504 4.350 -0.030 0.000 0.307 405 E C -0.214 175.945 176.600 -0.736 0.000 1.505 405 E CA 0.021 56.000 56.400 -0.702 0.000 1.716 405 E CB -0.536 29.046 29.700 -0.197 0.000 1.450 405 E HN 0.741 nan 8.360 nan 0.000 0.484 406 W N 0.546 121.181 121.300 -1.109 0.000 2.152 406 W HA -0.473 4.169 4.660 -0.030 0.000 0.285 406 W C 1.787 178.091 176.519 -0.359 0.000 1.275 406 W CA 0.707 57.551 57.345 -0.836 0.000 1.220 406 W CB -1.698 27.497 29.460 -0.440 0.000 0.889 406 W HN 0.294 nan 8.180 nan 0.000 0.529 407 A N 0.176 123.269 122.820 0.456 0.000 2.125 407 A HA -0.127 4.175 4.320 -0.030 0.000 0.219 407 A C 1.569 179.240 177.584 0.145 0.000 1.156 407 A CA 1.929 54.212 52.037 0.409 0.000 0.671 407 A CB -0.570 18.728 19.000 0.497 0.000 0.794 407 A HN 0.472 nan 8.150 nan 0.000 0.459 408 E N -0.568 119.641 120.200 0.015 0.000 2.478 408 E HA 0.203 4.535 4.350 -0.030 0.000 0.194 408 E C 1.504 178.004 176.600 -0.166 0.000 1.045 408 E CA 0.564 56.934 56.400 -0.051 0.000 0.868 408 E CB -0.422 29.252 29.700 -0.044 0.000 0.885 408 E HN 0.623 nan 8.360 nan 0.000 0.505 409 G N 1.507 110.072 108.800 -0.392 0.000 2.582 409 G HA2 -0.359 3.583 3.960 -0.030 0.000 0.288 409 G HA3 -0.359 3.583 3.960 -0.030 0.000 0.288 409 G C 0.370 174.923 174.900 -0.578 0.000 1.247 409 G CA 0.510 45.289 45.100 -0.535 0.000 0.972 409 G HN 0.327 nan 8.290 nan 0.000 0.557 410 Y N 1.757 122.005 120.300 -0.086 0.000 2.502 410 Y HA 0.270 4.802 4.550 -0.030 0.000 0.295 410 Y C 2.899 178.788 175.900 -0.019 0.000 1.193 410 Y CA 1.193 59.228 58.100 -0.108 0.000 1.295 410 Y CB 0.060 38.333 38.460 -0.313 0.000 1.059 410 Y HN 0.596 nan 8.280 nan 0.000 0.514 411 S N -0.856 114.868 115.700 0.041 0.000 2.522 411 S HA 0.017 4.469 4.470 -0.030 0.000 0.227 411 S C 0.488 175.092 174.600 0.006 0.000 0.986 411 S CA 0.203 58.426 58.200 0.038 0.000 0.929 411 S CB -0.014 63.191 63.200 0.009 0.000 0.769 411 S HN -0.024 nan 8.310 nan 0.000 0.529 412 K N 1.779 122.176 120.400 -0.005 0.000 2.376 412 K HA 0.439 4.741 4.320 -0.030 0.000 0.257 412 K C -1.037 175.584 176.600 0.034 0.000 0.939 412 K CA -0.228 56.033 56.287 -0.043 0.000 0.809 412 K CB 1.827 34.300 32.500 -0.045 0.000 1.121 412 K HN 0.251 nan 8.250 nan 0.000 0.425 413 R N 2.410 122.868 120.500 -0.069 0.000 2.310 413 R HA 0.367 4.689 4.340 -0.030 0.000 0.324 413 R C 0.099 176.337 176.300 -0.104 0.000 0.955 413 R CA -0.300 55.794 56.100 -0.010 0.000 0.830 413 R CB 0.591 30.874 30.300 -0.029 0.000 1.154 413 R HN 0.500 nan 8.270 nan 0.000 0.458 414 F N 0.264 120.208 119.950 -0.009 0.000 2.706 414 F HA 0.238 4.747 4.527 -0.030 0.000 0.308 414 F C 1.622 177.402 175.800 -0.033 0.000 1.095 414 F CA -0.300 57.716 58.000 0.026 0.000 1.244 414 F CB 0.850 39.975 39.000 0.209 0.000 1.063 414 F HN 0.623 nan 8.300 nan 0.000 0.582 415 G N 1.012 109.853 108.800 0.070 0.000 2.544 415 G HA2 0.273 4.216 3.960 -0.030 0.000 0.242 415 G HA3 0.273 4.216 3.960 -0.030 0.000 0.242 415 G C 1.018 175.927 174.900 0.015 0.000 1.247 415 G CA -0.318 44.773 45.100 -0.015 0.000 0.840 415 G HN 0.418 nan 8.290 nan 0.000 0.578 416 I N -1.269 119.297 120.570 -0.008 0.000 3.728 416 I HA 0.272 4.425 4.170 -0.030 0.000 0.307 416 I C -0.204 175.899 176.117 -0.024 0.000 1.276 416 I CA -0.086 61.219 61.300 0.010 0.000 1.285 416 I CB 0.168 38.178 38.000 0.018 0.000 1.038 416 I HN 0.014 nan 8.210 nan 0.000 0.445 417 V N 1.576 121.468 119.914 -0.036 0.000 2.409 417 V HA 0.274 4.376 4.120 -0.030 0.000 0.291 417 V C -0.642 175.446 176.094 -0.010 0.000 1.020 417 V CA -0.716 61.561 62.300 -0.037 0.000 0.848 417 V CB 1.120 32.906 31.823 -0.061 0.000 0.990 417 V HN 0.198 nan 8.190 nan 0.000 0.430 418 Y N 4.922 125.158 120.300 -0.106 0.000 2.411 418 Y HA 0.429 4.960 4.550 -0.030 0.000 0.333 418 Y C -0.037 175.759 175.900 -0.174 0.000 1.186 418 Y CA 0.253 58.278 58.100 -0.124 0.000 1.381 418 Y CB 1.100 39.492 38.460 -0.113 0.000 1.273 418 Y HN 0.404 nan 8.280 nan 0.000 0.546 419 V N 6.604 126.122 119.914 -0.660 0.000 2.407 419 V HA 0.148 4.250 4.120 -0.030 0.000 0.291 419 V C -0.675 174.879 176.094 -0.898 0.000 1.018 419 V CA -1.079 60.847 62.300 -0.623 0.000 0.842 419 V CB 1.499 32.930 31.823 -0.653 0.000 0.996 419 V HN 0.736 nan 8.190 nan 0.000 0.426 420 D N 3.751 123.941 120.400 -0.350 0.000 2.380 420 D HA 0.164 4.786 4.640 -0.030 0.000 0.230 420 D C 0.299 176.454 176.300 -0.243 0.000 1.154 420 D CA -0.153 53.739 54.000 -0.179 0.000 0.859 420 D CB 1.087 41.927 40.800 0.068 0.000 1.045 420 D HN 0.489 nan 8.370 nan 0.000 0.495 421 Y N 1.725 121.969 120.300 -0.093 0.000 2.439 421 Y HA -0.157 4.376 4.550 -0.029 0.000 0.292 421 Y C 2.643 178.483 175.900 -0.099 0.000 1.130 421 Y CA 0.857 58.873 58.100 -0.140 0.000 1.254 421 Y CB -0.305 38.014 38.460 -0.236 0.000 1.000 421 Y HN 0.425 nan 8.280 nan 0.000 0.554 422 S N -1.400 114.340 115.700 0.066 0.000 2.383 422 S HA -0.148 4.305 4.470 -0.030 0.000 0.227 422 S C 1.873 176.482 174.600 0.016 0.000 1.026 422 S CA 1.494 59.715 58.200 0.034 0.000 0.981 422 S CB -0.918 62.300 63.200 0.031 0.000 0.818 422 S HN 0.552 nan 8.310 nan 0.000 0.472 423 T N -3.253 111.305 114.554 0.007 0.000 2.971 423 T HA 0.226 4.558 4.350 -0.030 0.000 0.252 423 T C 0.524 175.218 174.700 -0.010 0.000 1.022 423 T CA 0.136 62.234 62.100 -0.003 0.000 0.980 423 T CB -0.071 68.794 68.868 -0.004 0.000 1.044 423 T HN 0.129 nan 8.240 nan 0.000 0.501 424 Q N 0.321 120.110 119.800 -0.018 0.000 2.489 424 Q HA -0.141 4.181 4.340 -0.030 0.000 0.259 424 Q C -0.000 175.974 176.000 -0.043 0.000 0.934 424 Q CA 0.874 56.660 55.803 -0.028 0.000 1.131 424 Q CB -2.336 26.401 28.738 -0.003 0.000 1.472 424 Q HN 0.653 nan 8.270 nan 0.000 0.560 425 K N 0.802 121.178 120.400 -0.041 0.000 2.379 425 K HA 0.329 4.631 4.320 -0.030 0.000 0.284 425 K C -0.033 176.550 176.600 -0.029 0.000 1.044 425 K CA -0.183 56.087 56.287 -0.028 0.000 0.974 425 K CB 0.443 32.937 32.500 -0.010 0.000 0.962 425 K HN 0.151 nan 8.250 nan 0.000 0.474 426 R N 3.204 123.687 120.500 -0.028 0.000 2.265 426 R HA 0.442 4.764 4.340 -0.030 0.000 0.314 426 R C -0.294 176.007 176.300 0.002 0.000 1.053 426 R CA -0.162 55.924 56.100 -0.022 0.000 0.931 426 R CB 0.429 30.706 30.300 -0.038 0.000 1.024 426 R HN 0.630 nan 8.270 nan 0.000 0.457 427 I N 3.598 124.192 120.570 0.040 0.000 2.437 427 I HA 0.189 4.341 4.170 -0.030 0.000 0.279 427 I C -0.394 175.717 176.117 -0.009 0.000 1.028 427 I CA -0.980 60.329 61.300 0.015 0.000 1.142 427 I CB 1.628 39.616 38.000 -0.020 0.000 1.266 427 I HN 0.221 nan 8.210 nan 0.000 0.461 428 V N 6.714 126.589 119.914 -0.065 0.000 2.681 428 V HA -0.083 4.019 4.120 -0.030 0.000 0.306 428 V C 0.799 176.762 176.094 -0.219 0.000 1.077 428 V CA 0.337 62.517 62.300 -0.200 0.000 1.224 428 V CB -0.320 31.275 31.823 -0.379 0.000 0.879 428 V HN 0.652 nan 8.190 nan 0.000 0.494 429 K N 3.240 123.531 120.400 -0.182 0.000 2.098 429 K HA 0.231 4.533 4.320 -0.030 0.000 0.244 429 K C 0.675 177.232 176.600 -0.072 0.000 1.014 429 K CA -0.807 55.433 56.287 -0.080 0.000 0.917 429 K CB 0.537 33.037 32.500 0.001 0.000 1.072 429 K HN 0.538 nan 8.250 nan 0.000 0.477 430 D N 0.494 120.962 120.400 0.113 0.000 2.123 430 D HA -0.172 4.450 4.640 -0.030 0.000 0.196 430 D C 1.902 178.357 176.300 0.258 0.000 0.992 430 D CA 1.792 55.965 54.000 0.289 0.000 0.833 430 D CB -0.399 40.552 40.800 0.252 0.000 0.954 430 D HN 0.568 nan 8.370 nan 0.000 0.455 431 S N 0.092 115.891 115.700 0.165 0.000 2.380 431 S HA -0.200 4.252 4.470 -0.030 0.000 0.229 431 S C 2.281 177.072 174.600 0.319 0.000 1.043 431 S CA 1.628 59.963 58.200 0.225 0.000 1.038 431 S CB -1.231 62.051 63.200 0.136 0.000 0.872 431 S HN 0.306 nan 8.310 nan 0.000 0.456 432 G N 0.253 109.119 108.800 0.111 0.000 2.418 432 G HA2 -0.121 3.821 3.960 -0.030 0.000 0.217 432 G HA3 -0.121 3.821 3.960 -0.030 0.000 0.217 432 G C 1.192 176.115 174.900 0.038 0.000 1.158 432 G CA 0.943 46.051 45.100 0.013 0.000 0.771 432 G HN 0.611 nan 8.290 nan 0.000 0.545 433 Y N -1.233 119.181 120.300 0.189 0.000 2.263 433 Y HA 0.038 4.570 4.550 -0.031 0.000 0.292 433 Y C 2.407 178.405 175.900 0.163 0.000 1.130 433 Y CA 0.362 58.544 58.100 0.137 0.000 1.179 433 Y CB -0.667 37.861 38.460 0.113 0.000 0.998 433 Y HN 0.406 nan 8.280 nan 0.000 0.532 434 W N -0.698 120.722 121.300 0.200 0.000 2.388 434 W HA -0.273 4.372 4.660 -0.025 0.000 0.294 434 W C 2.179 178.757 176.519 0.097 0.000 1.212 434 W CA 1.626 59.048 57.345 0.129 0.000 1.271 434 W CB -0.681 28.860 29.460 0.135 0.000 1.126 434 W HN 0.156 nan 8.180 nan 0.000 0.535 435 Y N 0.674 121.045 120.300 0.119 0.000 2.286 435 Y HA -0.100 4.435 4.550 -0.026 0.000 0.293 435 Y C 2.816 178.544 175.900 -0.286 0.000 1.124 435 Y CA 1.987 59.991 58.100 -0.160 0.000 1.178 435 Y CB -1.114 37.449 38.460 0.171 0.000 1.010 435 Y HN -0.047 nan 8.280 nan 0.000 0.536 436 S N 0.297 115.925 115.700 -0.121 0.000 2.380 436 S HA -0.306 4.146 4.470 -0.030 0.000 0.229 436 S C 2.050 176.460 174.600 -0.317 0.000 1.043 436 S CA 2.096 60.186 58.200 -0.185 0.000 1.038 436 S CB -0.632 62.566 63.200 -0.002 0.000 0.872 436 S HN 0.665 nan 8.310 nan 0.000 0.456 437 N N 0.492 119.000 118.700 -0.320 0.000 2.106 437 N HA -0.053 4.669 4.740 -0.030 0.000 0.188 437 N C 1.636 176.809 175.510 -0.562 0.000 1.029 437 N CA 1.644 54.471 53.050 -0.371 0.000 0.848 437 N CB -0.593 37.707 38.487 -0.311 0.000 1.007 437 N HN 0.291 nan 8.380 nan 0.000 0.423 438 V N 0.062 119.467 119.914 -0.849 0.000 2.324 438 V HA -0.241 3.861 4.120 -0.030 0.000 0.250 438 V C 2.345 177.733 176.094 -1.177 0.000 1.060 438 V CA 1.563 63.234 62.300 -1.048 0.000 1.042 438 V CB -0.725 30.296 31.823 -1.337 0.000 0.650 438 V HN 0.144 nan 8.190 nan 0.000 0.450 439 V N 0.229 119.411 119.914 -1.219 0.000 2.237 439 V HA -0.278 3.824 4.120 -0.030 0.000 0.245 439 V C 2.971 178.748 176.094 -0.528 0.000 1.046 439 V CA 2.838 64.502 62.300 -1.059 0.000 1.007 439 V CB -1.364 30.044 31.823 -0.692 0.000 0.638 439 V HN 0.643 nan 8.190 nan 0.000 0.445 440 K N 0.583 120.752 120.400 -0.385 0.000 2.097 440 K HA -0.331 3.971 4.320 -0.030 0.000 0.214 440 K C 1.551 178.040 176.600 -0.186 0.000 1.052 440 K CA 2.628 58.780 56.287 -0.225 0.000 0.932 440 K CB -1.528 30.853 32.500 -0.199 0.000 0.716 440 K HN 0.810 nan 8.250 nan 0.000 0.455 441 N N 0.076 118.626 118.700 -0.250 0.000 2.322 441 N HA 0.006 4.728 4.740 -0.030 0.000 0.194 441 N C 0.091 175.541 175.510 -0.098 0.000 1.126 441 N CA 0.096 53.047 53.050 -0.166 0.000 0.845 441 N CB 0.267 38.639 38.487 -0.192 0.000 0.976 441 N HN 0.446 nan 8.380 nan 0.000 0.475 442 N N 1.067 119.711 118.700 -0.095 0.000 2.701 442 N HA -0.189 4.533 4.740 -0.030 0.000 0.252 442 N C -0.207 175.465 175.510 0.269 0.000 1.002 442 N CA 1.217 54.376 53.050 0.181 0.000 0.758 442 N CB -1.127 37.534 38.487 0.289 0.000 0.937 442 N HN 0.611 nan 8.380 nan 0.000 0.538 443 G N -2.017 106.771 108.800 -0.021 0.000 2.345 443 G HA2 0.293 4.236 3.960 -0.030 0.000 0.285 443 G HA3 0.293 4.236 3.960 -0.030 0.000 0.285 443 G C -1.320 173.504 174.900 -0.126 0.000 1.297 443 G CA -0.528 44.664 45.100 0.154 0.000 0.875 443 G HN 0.230 nan 8.290 nan 0.000 0.506 444 L N 0.459 121.645 121.223 -0.062 0.000 2.360 444 L HA 0.678 5.000 4.340 -0.030 0.000 0.271 444 L C 0.773 177.565 176.870 -0.131 0.000 1.057 444 L CA -0.473 54.298 54.840 -0.116 0.000 0.803 444 L CB 1.253 43.290 42.059 -0.037 0.000 1.207 444 L HN 0.870 nan 8.230 nan 0.000 0.445 445 E N 0.000 120.140 120.200 -0.100 0.000 2.725 445 E HA 0.000 4.332 4.350 -0.030 0.000 0.291 445 E CA 0.000 56.351 56.400 -0.082 0.000 0.976 445 E CB 0.000 29.664 29.700 -0.060 0.000 0.812 445 E HN 0.000 nan 8.360 nan 0.000 0.440