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 3l55_1_B DATA FIRST_RESID 7 DATA SEQUENCE TYXEESAQSA VDNFGLGFNL GNTLDANGCG TGKPVATYET FWGQPETTQD DATA SEQUENCE XXTFLXQNGF NAVRIPVTWY EHXDAEGNVD EAWXXRVKAI VEYAXNAGLY DATA SEQUENCE AIVNVHHDTA AGSGAWIKAD TDVYAATKEK FKKLWTQIAN ALADYDQHLL DATA SEQUENCE FEGYNEXLDG NNSWDEPQKA SGYEALNNYA QDFVDAVRAT GGNNATRNLI DATA SEQUENCE VNTYAAAKGE NVLNNFXLPT DAVNNHLIVQ VHSYDPWNFF NTKTTWDSEC DATA SEQUENCE HNTLTEIFSA LSKKFTTIPY IIGEYGTHGE SDISVSKSSP AEKIKLAADQ DATA SEQUENCE AADXVKLAKD HHSATFYWXS IFDGSDRIQP QWSLPTVVEA XQEAYN 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.774 174.700 0.124 0.000 1.109 7 T CA 0.000 62.156 62.100 0.093 0.000 1.349 7 T CB 0.000 68.906 68.868 0.064 0.000 0.612 11 E N 2.790 122.987 120.200 -0.005 0.000 2.331 11 E HA 0.452 4.801 4.350 -0.001 0.000 0.275 11 E C -1.041 175.640 176.600 0.134 0.000 0.895 11 E CA -0.686 55.734 56.400 0.032 0.000 0.753 11 E CB 1.633 31.316 29.700 -0.029 0.000 1.216 11 E HN 0.486 nan 8.360 nan 0.000 0.434 12 S N 2.330 118.038 115.700 0.013 0.000 2.584 12 S HA 0.282 4.751 4.470 -0.001 0.000 0.270 12 S C 1.279 175.859 174.600 -0.033 0.000 1.346 12 S CA 0.071 58.217 58.200 -0.090 0.000 1.018 12 S CB 1.401 64.522 63.200 -0.131 0.000 0.899 12 S HN 0.755 nan 8.310 nan 0.000 0.542 13 A N 1.142 123.933 122.820 -0.048 0.000 1.940 13 A HA -0.147 4.173 4.320 -0.001 0.000 0.219 13 A C 2.265 179.781 177.584 -0.113 0.000 1.176 13 A CA 2.001 54.021 52.037 -0.029 0.000 0.631 13 A CB -1.227 17.773 19.000 -0.001 0.000 0.814 13 A HN 0.914 nan 8.150 nan 0.000 0.446 14 Q N -0.091 119.642 119.800 -0.111 0.000 2.119 14 Q HA -0.102 4.237 4.340 -0.001 0.000 0.201 14 Q C 2.249 178.151 176.000 -0.164 0.000 0.972 14 Q CA 2.047 57.770 55.803 -0.133 0.000 0.847 14 Q CB -0.490 28.183 28.738 -0.108 0.000 0.903 14 Q HN 0.565 nan 8.270 nan 0.000 0.433 15 S N -0.737 114.883 115.700 -0.132 0.000 2.368 15 S HA -0.137 4.333 4.470 -0.001 0.000 0.225 15 S C 1.916 176.401 174.600 -0.191 0.000 1.030 15 S CA 1.282 59.410 58.200 -0.119 0.000 0.999 15 S CB -0.581 62.579 63.200 -0.066 0.000 0.844 15 S HN 0.555 nan 8.310 nan 0.000 0.459 16 A N 0.908 123.591 122.820 -0.228 0.000 1.865 16 A HA -0.057 4.262 4.320 -0.001 0.000 0.217 16 A C 2.367 179.341 177.584 -1.016 0.000 1.191 16 A CA 2.040 53.812 52.037 -0.441 0.000 0.623 16 A CB -1.218 17.642 19.000 -0.233 0.000 0.826 16 A HN 0.471 nan 8.150 nan 0.000 0.444 17 V N 0.609 119.997 119.914 -0.877 0.000 2.407 17 V HA -0.224 3.895 4.120 -0.001 0.000 0.248 17 V C 2.041 177.820 176.094 -0.525 0.000 1.055 17 V CA 2.254 63.975 62.300 -0.966 0.000 1.049 17 V CB -0.832 30.721 31.823 -0.450 0.000 0.662 17 V HN 0.497 nan 8.190 nan 0.000 0.455 18 D N 0.252 120.465 120.400 -0.311 0.000 2.219 18 D HA -0.104 4.536 4.640 -0.001 0.000 0.205 18 D C 1.807 178.051 176.300 -0.094 0.000 0.970 18 D CA 0.894 54.816 54.000 -0.129 0.000 0.851 18 D CB -0.292 40.462 40.800 -0.077 0.000 0.943 18 D HN 0.395 nan 8.370 nan 0.000 0.488 19 N N -0.190 118.386 118.700 -0.207 0.000 2.412 19 N HA -0.021 4.718 4.740 -0.001 0.000 0.184 19 N C 1.285 176.769 175.510 -0.044 0.000 1.101 19 N CA -0.030 52.965 53.050 -0.091 0.000 0.881 19 N CB -0.072 38.393 38.487 -0.038 0.000 0.969 19 N HN 0.095 nan 8.380 nan 0.000 0.459 20 F N 1.239 121.012 119.950 -0.294 0.000 2.171 20 F HA 0.007 4.534 4.527 -0.001 0.000 0.300 20 F C 2.163 177.843 175.800 -0.200 0.000 1.090 20 F CA 0.676 58.533 58.000 -0.238 0.000 1.293 20 F CB -1.100 37.803 39.000 -0.162 0.000 1.013 20 F HN 0.086 nan 8.300 nan 0.000 0.486 21 G N 0.768 109.563 108.800 -0.009 0.000 2.582 21 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.288 21 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.288 21 G C -0.111 174.440 174.900 -0.582 0.000 1.247 21 G CA -0.013 44.857 45.100 -0.384 0.000 0.972 21 G HN 0.257 nan 8.290 nan 0.000 0.557 22 L N 1.811 122.530 121.223 -0.839 0.000 2.410 22 L HA 0.543 4.882 4.340 -0.001 0.000 0.273 22 L C 1.307 177.903 176.870 -0.458 0.000 1.152 22 L CA 0.260 54.623 54.840 -0.795 0.000 0.855 22 L CB 0.445 41.676 42.059 -1.380 0.000 1.129 22 L HN 0.904 nan 8.230 nan 0.000 0.463 23 G N 2.418 111.025 108.800 -0.321 0.000 2.473 23 G HA2 0.631 4.590 3.960 -0.001 0.000 0.321 23 G HA3 0.631 4.590 3.960 -0.001 0.000 0.321 23 G C -1.850 173.281 174.900 0.385 0.000 1.200 23 G CA -0.311 44.591 45.100 -0.330 0.000 0.963 23 G HN 0.366 nan 8.290 nan 0.000 0.483 24 F N 0.741 120.907 119.950 0.360 0.000 2.578 24 F HA 0.492 5.018 4.527 -0.001 0.000 0.311 24 F C -0.751 175.270 175.800 0.368 0.000 1.094 24 F CA -1.341 56.870 58.000 0.350 0.000 0.923 24 F CB 2.077 41.157 39.000 0.134 0.000 1.230 24 F HN 0.310 nan 8.300 nan 0.000 0.450 25 N N 5.301 123.620 118.700 -0.635 0.000 2.419 25 N HA 0.196 4.935 4.740 -0.001 0.000 0.264 25 N C -0.671 174.074 175.510 -1.275 0.000 1.031 25 N CA -0.370 52.273 53.050 -0.679 0.000 0.951 25 N CB 1.826 40.084 38.487 -0.383 0.000 1.101 25 N HN 0.652 nan 8.380 nan 0.000 0.488 26 L N 3.336 124.197 121.223 -0.604 0.000 2.511 26 L HA 0.229 4.568 4.340 -0.001 0.000 0.239 26 L C 0.918 177.547 176.870 -0.401 0.000 1.400 26 L CA -0.134 54.513 54.840 -0.321 0.000 1.226 26 L CB -0.723 41.313 42.059 -0.039 0.000 1.475 26 L HN 0.447 nan 8.230 nan 0.000 0.428 27 G N 0.609 108.971 108.800 -0.731 0.000 2.572 27 G HA2 0.139 4.098 3.960 -0.001 0.000 0.261 27 G HA3 0.139 4.098 3.960 -0.001 0.000 0.261 27 G C 0.322 175.073 174.900 -0.248 0.000 1.197 27 G CA -0.495 44.127 45.100 -0.796 0.000 0.870 27 G HN 0.559 nan 8.290 nan 0.000 0.548 28 N N -0.924 117.841 118.700 0.109 0.000 2.721 28 N HA -0.156 4.584 4.740 -0.001 0.000 0.249 28 N C 0.858 176.451 175.510 0.138 0.000 1.072 28 N CA 1.438 54.709 53.050 0.369 0.000 0.710 28 N CB -0.982 37.785 38.487 0.467 0.000 0.993 28 N HN 0.551 nan 8.380 nan 0.000 0.547 29 T N -1.211 113.347 114.554 0.006 0.000 2.995 29 T HA 0.305 4.654 4.350 -0.001 0.000 0.170 29 T C 1.720 176.400 174.700 -0.034 0.000 0.844 29 T CA -0.194 61.891 62.100 -0.026 0.000 1.137 29 T CB 0.027 68.861 68.868 -0.056 0.000 2.193 29 T HN 0.051 nan 8.240 nan 0.000 0.384 30 L N 2.505 123.685 121.223 -0.072 0.000 2.465 30 L HA 0.015 4.354 4.340 -0.001 0.000 0.224 30 L C 1.832 178.719 176.870 0.029 0.000 1.145 30 L CA 0.881 55.704 54.840 -0.030 0.000 0.834 30 L CB -0.563 41.333 42.059 -0.273 0.000 0.944 30 L HN 0.540 nan 8.230 nan 0.000 0.451 31 D N 0.307 120.673 120.400 -0.057 0.000 2.348 31 D HA -0.002 4.637 4.640 -0.001 0.000 0.211 31 D C 1.033 177.258 176.300 -0.125 0.000 0.998 31 D CA 0.158 54.144 54.000 -0.023 0.000 0.873 31 D CB 0.018 40.759 40.800 -0.097 0.000 0.925 31 D HN 0.133 nan 8.370 nan 0.000 0.524 32 A N 1.396 123.968 122.820 -0.412 0.000 2.531 32 A HA 0.340 4.659 4.320 -0.001 0.000 0.236 32 A C 0.552 177.765 177.584 -0.619 0.000 1.062 32 A CA -0.074 51.252 52.037 -1.185 0.000 0.760 32 A CB 0.009 18.500 19.000 -0.849 0.000 0.995 32 A HN 0.540 nan 8.150 nan 0.000 0.501 33 N N -0.043 118.316 118.700 -0.568 0.000 3.043 33 N HA 0.495 5.234 4.740 -0.001 0.000 0.243 33 N C -0.051 175.591 175.510 0.220 0.000 1.347 33 N CA -0.085 52.912 53.050 -0.089 0.000 0.896 33 N CB 1.014 39.521 38.487 0.033 0.000 1.501 33 N HN 1.690 nan 8.380 nan 0.000 0.504 34 G N -0.989 107.823 108.800 0.020 0.000 2.227 34 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.168 34 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.168 34 G C 0.820 175.610 174.900 -0.182 0.000 1.006 34 G CA 0.169 45.362 45.100 0.155 0.000 0.684 34 G HN 1.255 nan 8.290 nan 0.000 0.489 35 C N 0.640 119.452 119.300 -0.813 0.000 2.626 35 C HA 0.632 5.091 4.460 -0.001 0.000 0.266 35 C C 1.758 176.472 174.990 -0.459 0.000 1.317 35 C CA 0.113 58.586 59.018 -0.910 0.000 1.716 35 C CB -1.185 25.643 27.740 -1.520 0.000 1.819 35 C HN 2.328 nan 8.230 nan 0.000 0.578 36 G N 0.950 109.564 108.800 -0.310 0.000 2.661 36 G HA2 0.234 4.193 3.960 -0.001 0.000 0.685 36 G HA3 0.234 4.193 3.960 -0.001 0.000 0.685 36 G C -0.321 174.489 174.900 -0.150 0.000 1.298 36 G CA -0.238 44.756 45.100 -0.177 0.000 0.855 36 G HN 1.222 nan 8.290 nan 0.000 0.560 37 T N -1.817 112.675 114.554 -0.103 0.000 2.882 37 T HA 0.631 4.980 4.350 -0.001 0.000 0.287 37 T C 1.722 176.409 174.700 -0.023 0.000 1.014 37 T CA 1.108 63.160 62.100 -0.080 0.000 1.049 37 T CB 1.359 70.168 68.868 -0.098 0.000 1.001 37 T HN 2.755 nan 8.240 nan 0.000 0.525 38 G N 0.970 109.782 108.800 0.020 0.000 2.160 38 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.251 38 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.251 38 G C 0.069 175.003 174.900 0.056 0.000 1.008 38 G CA 0.048 45.167 45.100 0.033 0.000 0.724 38 G HN 0.801 nan 8.290 nan 0.000 0.514 39 K N 0.109 120.578 120.400 0.114 0.000 2.090 39 K HA 0.539 4.859 4.320 -0.001 0.000 0.249 39 K C -2.120 174.578 176.600 0.164 0.000 0.995 39 K CA -2.168 54.132 56.287 0.022 0.000 0.914 39 K CB 0.271 32.585 32.500 -0.311 0.000 1.057 39 K HN 0.027 nan 8.250 nan 0.000 0.462 40 P HA -0.002 nan 4.420 nan 0.000 0.268 40 P C 1.005 178.448 177.300 0.239 0.000 1.208 40 P CA -0.173 63.001 63.100 0.123 0.000 0.777 40 P CB 0.452 32.188 31.700 0.059 0.000 0.875 41 V N 2.079 122.144 119.914 0.252 0.000 2.332 41 V HA -0.301 3.818 4.120 -0.001 0.000 0.248 41 V C 2.271 178.566 176.094 0.334 0.000 1.055 41 V CA 2.636 65.151 62.300 0.359 0.000 1.038 41 V CB -1.575 30.364 31.823 0.193 0.000 0.651 41 V HN 0.710 nan 8.190 nan 0.000 0.450 42 A N -0.450 122.474 122.820 0.173 0.000 2.067 42 A HA -0.181 4.138 4.320 -0.001 0.000 0.219 42 A C 2.332 179.977 177.584 0.102 0.000 1.158 42 A CA 2.058 54.167 52.037 0.121 0.000 0.661 42 A CB -0.786 18.255 19.000 0.068 0.000 0.801 42 A HN 0.524 nan 8.150 nan 0.000 0.452 43 T N -0.887 113.694 114.554 0.045 0.000 2.833 43 T HA -0.149 4.200 4.350 -0.001 0.000 0.269 43 T C 1.582 176.161 174.700 -0.201 0.000 1.054 43 T CA 1.845 63.877 62.100 -0.112 0.000 1.135 43 T CB -0.422 68.276 68.868 -0.283 0.000 0.869 43 T HN 0.656 nan 8.240 nan 0.000 0.466 44 Y N 1.160 121.452 120.300 -0.013 0.000 2.176 44 Y HA 0.080 4.629 4.550 -0.000 0.000 0.291 44 Y C 2.645 178.570 175.900 0.042 0.000 1.122 44 Y CA 0.725 58.793 58.100 -0.054 0.000 1.128 44 Y CB -0.404 38.026 38.460 -0.050 0.000 1.005 44 Y HN 0.197 nan 8.280 nan 0.000 0.509 45 E N 0.187 120.553 120.200 0.277 0.000 2.153 45 E HA -0.184 4.166 4.350 -0.001 0.000 0.194 45 E C 1.569 178.228 176.600 0.099 0.000 0.988 45 E CA 1.752 58.244 56.400 0.153 0.000 0.811 45 E CB -0.056 29.701 29.700 0.095 0.000 0.746 45 E HN 0.509 nan 8.360 nan 0.000 0.466 46 T N -2.333 112.292 114.554 0.118 0.000 3.069 46 T HA 0.030 4.380 4.350 -0.001 0.000 0.252 46 T C 1.208 176.014 174.700 0.175 0.000 1.053 46 T CA -0.424 61.743 62.100 0.112 0.000 0.964 46 T CB -0.219 68.698 68.868 0.081 0.000 1.005 46 T HN 0.119 nan 8.240 nan 0.000 0.532 47 F N 1.218 121.168 119.950 0.000 0.000 2.269 47 F HA 0.160 4.687 4.527 -0.000 0.000 0.301 47 F C 0.624 176.603 175.800 0.300 0.000 1.082 47 F CA 0.322 58.349 58.000 0.044 0.000 1.360 47 F CB -0.165 38.776 39.000 -0.098 0.000 1.041 47 F HN 0.274 nan 8.300 nan 0.000 0.512 48 W N 0.377 121.708 121.300 0.052 0.000 3.067 48 W HA 0.488 5.147 4.660 -0.001 0.000 0.417 48 W C 1.498 178.003 176.519 -0.024 0.000 1.029 48 W CA -0.041 57.283 57.345 -0.036 0.000 1.992 48 W CB -0.441 29.054 29.460 0.059 0.000 1.122 48 W HN 0.208 nan 8.180 nan 0.000 0.681 49 G N 0.393 109.293 108.800 0.167 0.000 2.175 49 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.244 49 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.244 49 G C 0.391 175.324 174.900 0.054 0.000 0.982 49 G CA -0.325 44.824 45.100 0.081 0.000 0.641 49 G HN 0.111 nan 8.290 nan 0.000 0.527 50 Q N 0.894 120.735 119.800 0.068 0.000 2.227 50 Q HA 0.490 4.830 4.340 -0.001 0.000 0.245 50 Q C -2.052 173.945 176.000 -0.005 0.000 0.926 50 Q CA -1.689 54.121 55.803 0.012 0.000 0.895 50 Q CB 1.719 30.464 28.738 0.012 0.000 1.230 50 Q HN 0.360 nan 8.270 nan 0.000 0.450 51 P HA 0.077 nan 4.420 nan 0.000 0.274 51 P C -0.646 176.634 177.300 -0.033 0.000 1.246 51 P CA -0.247 62.824 63.100 -0.048 0.000 0.795 51 P CB 0.828 32.473 31.700 -0.093 0.000 1.006 52 E N 0.205 120.395 120.200 -0.018 0.000 2.415 52 E HA 0.078 4.427 4.350 -0.001 0.000 0.263 52 E C 0.055 176.651 176.600 -0.006 0.000 0.995 52 E CA 0.308 56.706 56.400 -0.003 0.000 0.915 52 E CB -0.031 29.674 29.700 0.009 0.000 0.951 52 E HN 0.372 nan 8.360 nan 0.000 0.449 53 T N 2.732 117.299 114.554 0.022 0.000 2.930 53 T HA 0.164 4.514 4.350 -0.001 0.000 0.306 53 T C 0.377 175.141 174.700 0.106 0.000 1.045 53 T CA -0.246 61.891 62.100 0.062 0.000 1.134 53 T CB 0.620 69.551 68.868 0.106 0.000 0.961 53 T HN 0.577 nan 8.240 nan 0.000 0.545 54 T N -0.020 114.514 114.554 -0.034 0.000 2.916 54 T HA 0.404 4.753 4.350 -0.001 0.000 0.292 54 T C 0.999 175.344 174.700 -0.592 0.000 1.064 54 T CA -0.971 60.946 62.100 -0.304 0.000 1.011 54 T CB 1.881 70.618 68.868 -0.218 0.000 1.152 54 T HN 0.334 nan 8.240 nan 0.000 0.510 55 Q N 0.771 119.926 119.800 -1.074 0.000 2.112 55 Q HA -0.097 4.243 4.340 -0.001 0.000 0.206 55 Q C 0.421 176.255 176.000 -0.278 0.000 0.987 55 Q CA 1.822 57.184 55.803 -0.735 0.000 0.858 55 Q CB -0.733 27.668 28.738 -0.562 0.000 0.905 55 Q HN 0.777 nan 8.270 nan 0.000 0.420 60 F N 3.189 123.012 119.950 -0.212 0.000 2.095 60 F HA 0.197 4.724 4.527 -0.000 0.000 0.298 60 F C 0.863 176.409 175.800 -0.425 0.000 1.104 60 F CA 1.181 58.967 58.000 -0.357 0.000 1.232 60 F CB -0.297 38.411 39.000 -0.486 0.000 0.987 60 F HN 0.113 nan 8.300 nan 0.000 0.475 64 N N 0.213 118.751 118.700 -0.271 0.000 2.497 64 N HA 0.211 4.950 4.740 -0.001 0.000 0.284 64 N C 0.356 175.974 175.510 0.180 0.000 1.459 64 N CA 0.793 53.759 53.050 -0.139 0.000 0.899 64 N CB 1.695 39.893 38.487 -0.482 0.000 1.316 64 N HN 0.373 nan 8.380 nan 0.000 0.500 65 G N 0.645 109.502 108.800 0.095 0.000 2.141 65 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.242 65 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.242 65 G C -0.345 174.522 174.900 -0.056 0.000 0.982 65 G CA -0.193 44.927 45.100 0.033 0.000 0.662 65 G HN 0.258 nan 8.290 nan 0.000 0.527 66 F N 0.370 120.281 119.950 -0.065 0.000 2.469 66 F HA 0.563 5.090 4.527 -0.001 0.000 0.332 66 F C 1.059 176.841 175.800 -0.030 0.000 1.103 66 F CA -1.211 56.752 58.000 -0.062 0.000 0.979 66 F CB 1.576 40.578 39.000 0.004 0.000 1.137 66 F HN -0.066 nan 8.300 nan 0.000 0.463 67 N N 1.547 120.296 118.700 0.080 0.000 2.171 67 N HA 0.357 5.096 4.740 -0.001 0.000 0.212 67 N C -0.661 174.987 175.510 0.230 0.000 1.184 67 N CA 0.169 53.307 53.050 0.147 0.000 0.888 67 N CB 1.195 39.762 38.487 0.134 0.000 1.038 67 N HN 0.512 nan 8.380 nan 0.000 0.517 68 A N 0.514 123.427 122.820 0.155 0.000 2.549 68 A HA 0.601 4.920 4.320 -0.001 0.000 0.297 68 A C -1.400 176.358 177.584 0.290 0.000 1.061 68 A CA -0.495 51.639 52.037 0.162 0.000 0.690 68 A CB 2.162 21.061 19.000 -0.169 0.000 1.287 68 A HN -0.090 nan 8.150 nan 0.000 0.402 69 V N 2.080 122.217 119.914 0.371 0.000 2.638 69 V HA 0.710 4.830 4.120 -0.001 0.000 0.306 69 V C -0.273 176.004 176.094 0.306 0.000 1.052 69 V CA -0.725 61.816 62.300 0.402 0.000 0.885 69 V CB 1.669 33.675 31.823 0.306 0.000 0.999 69 V HN 1.015 nan 8.190 nan 0.000 0.424 70 R N 5.868 126.508 120.500 0.233 0.000 2.265 70 R HA 0.614 4.954 4.340 -0.001 0.000 0.319 70 R C -0.969 175.322 176.300 -0.016 0.000 1.006 70 R CA -0.474 55.604 56.100 -0.038 0.000 0.880 70 R CB 1.009 31.155 30.300 -0.257 0.000 1.077 70 R HN 0.777 nan 8.270 nan 0.000 0.454 71 I N 7.442 128.007 120.570 -0.008 0.000 2.442 71 I HA 0.293 4.463 4.170 -0.001 0.000 0.279 71 I C -2.165 173.923 176.117 -0.049 0.000 1.081 71 I CA -2.464 58.814 61.300 -0.037 0.000 1.197 71 I CB 1.575 39.560 38.000 -0.025 0.000 1.394 71 I HN 0.406 nan 8.210 nan 0.000 0.488 72 P HA 0.114 nan 4.420 nan 0.000 0.268 72 P C -0.686 176.526 177.300 -0.147 0.000 1.204 72 P CA 0.036 63.024 63.100 -0.186 0.000 0.768 72 P CB 0.954 32.312 31.700 -0.569 0.000 0.842 73 V N 3.543 123.431 119.914 -0.044 0.000 2.638 73 V HA 0.366 4.485 4.120 -0.001 0.000 0.306 73 V C -0.019 176.002 176.094 -0.122 0.000 1.052 73 V CA -0.397 61.785 62.300 -0.197 0.000 0.885 73 V CB 2.304 33.826 31.823 -0.501 0.000 0.999 73 V HN 0.401 nan 8.190 nan 0.000 0.424 74 T N 3.778 118.275 114.554 -0.095 0.000 2.771 74 T HA 0.316 4.666 4.350 -0.001 0.000 0.281 74 T C -0.010 174.649 174.700 -0.068 0.000 0.982 74 T CA 0.004 62.159 62.100 0.091 0.000 0.978 74 T CB 1.074 70.071 68.868 0.215 0.000 0.930 74 T HN 0.756 nan 8.240 nan 0.000 0.447 75 W N 1.080 122.524 121.300 0.240 0.000 2.915 75 W HA 0.141 4.801 4.660 -0.000 0.000 0.276 75 W C 1.872 178.382 176.519 -0.015 0.000 1.215 75 W CA -0.620 56.818 57.345 0.155 0.000 1.514 75 W CB -0.327 29.253 29.460 0.202 0.000 1.017 75 W HN 0.943 nan 8.180 nan 0.000 0.598 76 Y N 0.853 121.313 120.300 0.267 0.000 2.207 76 Y HA -0.155 4.394 4.550 -0.001 0.000 0.287 76 Y C 1.515 177.307 175.900 -0.180 0.000 1.156 76 Y CA 1.854 60.007 58.100 0.087 0.000 1.182 76 Y CB -1.216 37.358 38.460 0.189 0.000 0.979 76 Y HN 0.012 nan 8.280 nan 0.000 0.521 77 E N 0.009 119.583 120.200 -1.043 0.000 2.478 77 E HA -0.053 4.296 4.350 -0.001 0.000 0.198 77 E C 0.180 176.178 176.600 -1.002 0.000 1.046 77 E CA 0.248 56.067 56.400 -0.967 0.000 0.870 77 E CB -0.098 28.959 29.700 -1.071 0.000 0.818 77 E HN 0.633 nan 8.360 nan 0.000 0.527 81 A N -0.500 122.282 122.820 -0.063 0.000 2.032 81 A HA -0.125 4.195 4.320 -0.001 0.000 0.221 81 A C 1.679 179.221 177.584 -0.070 0.000 1.165 81 A CA 2.366 54.363 52.037 -0.065 0.000 0.645 81 A CB -0.732 18.239 19.000 -0.048 0.000 0.807 81 A HN 0.583 nan 8.150 nan 0.000 0.453 82 E N -1.951 118.212 120.200 -0.061 0.000 2.481 82 E HA 0.334 4.684 4.350 -0.001 0.000 0.198 82 E C 0.979 177.539 176.600 -0.067 0.000 1.027 82 E CA 0.692 57.059 56.400 -0.056 0.000 0.900 82 E CB -0.077 29.600 29.700 -0.038 0.000 0.993 82 E HN 0.684 nan 8.360 nan 0.000 0.482 83 G N 0.681 109.428 108.800 -0.087 0.000 2.157 83 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.248 83 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.248 83 G C -0.274 174.586 174.900 -0.066 0.000 0.979 83 G CA 0.121 45.160 45.100 -0.102 0.000 0.650 83 G HN 0.374 nan 8.290 nan 0.000 0.529 84 N N -0.201 118.472 118.700 -0.044 0.000 2.513 84 N HA 0.421 5.161 4.740 -0.001 0.000 0.268 84 N C 0.259 175.770 175.510 0.002 0.000 1.180 84 N CA -0.226 52.810 53.050 -0.023 0.000 0.948 84 N CB 1.602 40.081 38.487 -0.014 0.000 1.083 84 N HN 0.103 nan 8.380 nan 0.000 0.455 85 V N 2.077 122.009 119.914 0.030 0.000 2.546 85 V HA 0.045 4.164 4.120 -0.001 0.000 0.284 85 V C 0.076 176.238 176.094 0.114 0.000 1.050 85 V CA -0.613 61.755 62.300 0.113 0.000 0.981 85 V CB 1.012 32.953 31.823 0.196 0.000 0.990 85 V HN 0.634 nan 8.190 nan 0.000 0.474 86 D N 3.236 123.713 120.400 0.128 0.000 2.533 86 D HA -0.028 4.611 4.640 -0.001 0.000 0.236 86 D C 1.031 177.408 176.300 0.130 0.000 1.137 86 D CA 0.296 54.362 54.000 0.109 0.000 0.867 86 D CB 0.949 41.816 40.800 0.112 0.000 1.170 86 D HN 0.727 nan 8.370 nan 0.000 0.474 87 E N 2.630 122.878 120.200 0.081 0.000 2.051 87 E HA -0.185 4.165 4.350 -0.001 0.000 0.192 87 E C 1.788 178.420 176.600 0.054 0.000 0.991 87 E CA 1.695 58.132 56.400 0.061 0.000 0.799 87 E CB -0.150 29.572 29.700 0.038 0.000 0.748 87 E HN 0.512 nan 8.360 nan 0.000 0.449 88 A N 1.014 123.871 122.820 0.063 0.000 1.940 88 A HA -0.159 4.161 4.320 -0.001 0.000 0.219 88 A C 1.419 179.025 177.584 0.036 0.000 1.176 88 A CA 0.978 53.044 52.037 0.048 0.000 0.631 88 A CB -0.974 18.068 19.000 0.070 0.000 0.814 88 A HN 0.570 nan 8.150 nan 0.000 0.446 93 V N 2.548 122.074 119.914 -0.646 0.000 2.287 93 V HA -0.218 3.902 4.120 -0.001 0.000 0.248 93 V C 2.296 178.199 176.094 -0.319 0.000 1.053 93 V CA 2.394 64.378 62.300 -0.527 0.000 1.027 93 V CB -0.478 31.051 31.823 -0.490 0.000 0.646 93 V HN 0.359 nan 8.190 nan 0.000 0.447 94 K N 0.140 120.406 120.400 -0.222 0.000 2.097 94 K HA -0.164 4.155 4.320 -0.001 0.000 0.206 94 K C 2.183 178.657 176.600 -0.210 0.000 1.049 94 K CA 1.472 57.689 56.287 -0.117 0.000 0.933 94 K CB -0.297 32.218 32.500 0.025 0.000 0.717 94 K HN 0.433 nan 8.250 nan 0.000 0.442 95 A N 1.315 123.956 122.820 -0.299 0.000 1.877 95 A HA -0.122 4.198 4.320 -0.001 0.000 0.216 95 A C 2.063 179.129 177.584 -0.863 0.000 1.186 95 A CA 1.414 53.172 52.037 -0.465 0.000 0.620 95 A CB -0.517 18.227 19.000 -0.426 0.000 0.822 95 A HN 0.337 nan 8.150 nan 0.000 0.443 96 I N -0.523 119.612 120.570 -0.725 0.000 2.315 96 I HA -0.182 3.987 4.170 -0.001 0.000 0.248 96 I C 2.296 178.211 176.117 -0.337 0.000 1.117 96 I CA 0.781 61.714 61.300 -0.611 0.000 1.404 96 I CB -0.249 37.558 38.000 -0.322 0.000 1.071 96 I HN 0.139 nan 8.210 nan 0.000 0.419 97 V N 0.824 120.546 119.914 -0.319 0.000 2.332 97 V HA -0.319 3.801 4.120 -0.001 0.000 0.248 97 V C 2.474 178.384 176.094 -0.306 0.000 1.055 97 V CA 2.183 64.305 62.300 -0.296 0.000 1.038 97 V CB -0.537 31.038 31.823 -0.415 0.000 0.651 97 V HN 0.473 nan 8.190 nan 0.000 0.450 98 E N -1.012 119.003 120.200 -0.308 0.000 2.106 98 E HA -0.216 4.134 4.350 -0.001 0.000 0.192 98 E C 2.243 178.873 176.600 0.050 0.000 0.984 98 E CA 1.222 57.559 56.400 -0.105 0.000 0.806 98 E CB -0.123 29.586 29.700 0.014 0.000 0.750 98 E HN 0.660 nan 8.360 nan 0.000 0.458 99 Y N 0.668 120.943 120.300 -0.041 0.000 2.114 99 Y HA -0.129 4.420 4.550 -0.001 0.000 0.282 99 Y C 1.503 177.391 175.900 -0.021 0.000 1.165 99 Y CA 0.640 58.725 58.100 -0.024 0.000 1.148 99 Y CB -1.446 37.001 38.460 -0.023 0.000 0.972 99 Y HN 0.054 nan 8.280 nan 0.000 0.504 103 A N 0.669 123.492 122.820 0.005 0.000 2.169 103 A HA 0.529 4.849 4.320 -0.001 0.000 0.212 103 A C 1.510 179.075 177.584 -0.032 0.000 1.153 103 A CA 1.649 53.683 52.037 -0.006 0.000 0.756 103 A CB -0.409 18.600 19.000 0.015 0.000 0.813 103 A HN 0.702 nan 8.150 nan 0.000 0.471 104 G N -1.594 107.157 108.800 -0.080 0.000 2.157 104 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.239 104 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.239 104 G C 0.060 174.877 174.900 -0.138 0.000 0.982 104 G CA 0.164 45.173 45.100 -0.152 0.000 0.650 104 G HN 0.397 nan 8.290 nan 0.000 0.527 105 L N -0.069 121.122 121.223 -0.053 0.000 2.418 105 L HA 0.568 4.907 4.340 -0.001 0.000 0.265 105 L C 0.932 177.855 176.870 0.088 0.000 1.143 105 L CA -1.284 53.605 54.840 0.081 0.000 0.809 105 L CB 0.440 42.574 42.059 0.124 0.000 1.124 105 L HN 0.093 nan 8.230 nan 0.000 0.456 106 Y N 0.800 121.228 120.300 0.215 0.000 2.336 106 Y HA 0.444 4.994 4.550 -0.001 0.000 0.331 106 Y C 0.486 176.470 175.900 0.141 0.000 1.211 106 Y CA -0.054 58.200 58.100 0.256 0.000 1.346 106 Y CB 1.141 39.779 38.460 0.297 0.000 1.271 106 Y HN 0.566 nan 8.280 nan 0.000 0.538 107 A N 3.748 126.728 122.820 0.266 0.000 2.435 107 A HA 0.808 5.127 4.320 -0.001 0.000 0.304 107 A C -1.308 176.377 177.584 0.168 0.000 1.064 107 A CA -0.719 51.423 52.037 0.174 0.000 0.727 107 A CB 0.971 20.036 19.000 0.108 0.000 1.284 107 A HN 0.695 nan 8.150 nan 0.000 0.415 108 I N 1.805 122.441 120.570 0.109 0.000 2.406 108 I HA 0.442 4.611 4.170 -0.001 0.000 0.290 108 I C -0.820 175.396 176.117 0.164 0.000 0.999 108 I CA -0.895 60.481 61.300 0.127 0.000 1.124 108 I CB 1.989 39.972 38.000 -0.030 0.000 1.289 108 I HN 0.313 nan 8.210 nan 0.000 0.441 109 V N 6.432 126.526 119.914 0.300 0.000 2.459 109 V HA 0.461 4.580 4.120 -0.001 0.000 0.295 109 V C -0.239 176.098 176.094 0.406 0.000 1.029 109 V CA -0.501 61.980 62.300 0.302 0.000 0.874 109 V CB 1.707 33.727 31.823 0.329 0.000 0.985 109 V HN 0.909 nan 8.190 nan 0.000 0.438 110 N N 3.792 122.707 118.700 0.359 0.000 3.091 110 N HA 0.541 5.281 4.740 -0.001 0.000 0.329 110 N C -1.395 174.425 175.510 0.517 0.000 1.430 110 N CA -0.749 52.553 53.050 0.419 0.000 0.755 110 N CB 1.959 40.623 38.487 0.295 0.000 1.626 110 N HN 0.214 nan 8.380 nan 0.000 0.614 111 V N 1.078 121.269 119.914 0.462 0.000 2.350 111 V HA 0.262 4.382 4.120 -0.001 0.000 0.285 111 V C -0.007 176.308 176.094 0.369 0.000 1.014 111 V CA -0.333 62.258 62.300 0.485 0.000 0.831 111 V CB 0.343 32.346 31.823 0.301 0.000 1.000 111 V HN 0.858 nan 8.190 nan 0.000 0.433 112 H N 3.392 122.611 119.070 0.248 0.000 2.587 112 H HA 0.280 4.836 4.556 -0.001 0.000 0.312 112 H C 1.414 176.785 175.328 0.071 0.000 1.314 112 H CA 0.879 56.970 56.048 0.072 0.000 1.962 112 H CB 0.434 30.166 29.762 -0.050 0.000 1.536 112 H HN 0.631 nan 8.280 nan 0.000 0.619 113 H N 1.043 120.320 119.070 0.344 0.000 2.553 113 H HA 0.021 4.576 4.556 -0.001 0.000 0.269 113 H C 0.520 175.983 175.328 0.225 0.000 1.011 113 H CA 0.494 56.700 56.048 0.264 0.000 1.150 113 H CB -0.059 29.953 29.762 0.417 0.000 1.339 113 H HN 0.547 nan 8.280 nan 0.000 0.604 114 D N 0.834 121.414 120.400 0.301 0.000 2.350 114 D HA -0.062 4.577 4.640 -0.001 0.000 0.216 114 D C 1.008 177.149 176.300 -0.266 0.000 0.968 114 D CA 0.691 54.723 54.000 0.053 0.000 0.894 114 D CB 0.449 41.274 40.800 0.042 0.000 0.909 114 D HN 0.402 nan 8.370 nan 0.000 0.520 115 T N -2.730 111.747 114.554 -0.128 0.000 2.942 115 T HA 0.648 4.997 4.350 -0.001 0.000 0.289 115 T C 0.222 174.862 174.700 -0.100 0.000 1.044 115 T CA -0.092 61.886 62.100 -0.202 0.000 1.023 115 T CB 3.158 71.897 68.868 -0.215 0.000 1.123 115 T HN 0.183 nan 8.240 nan 0.000 0.512 116 A N 0.978 123.680 122.820 -0.195 0.000 5.678 116 A HA 0.328 4.648 4.320 -0.001 0.000 0.225 116 A C 1.288 178.780 177.584 -0.153 0.000 2.421 116 A CA 0.372 52.276 52.037 -0.221 0.000 0.702 116 A CB -1.716 17.263 19.000 -0.035 0.000 0.849 116 A HN 2.241 nan 8.150 nan 0.000 0.324 117 A N -0.259 122.535 122.820 -0.043 0.000 2.238 117 A HA 0.557 4.877 4.320 -0.001 0.000 0.210 117 A C 1.549 179.152 177.584 0.032 0.000 1.179 117 A CA 1.654 53.691 52.037 0.001 0.000 0.827 117 A CB -0.922 18.165 19.000 0.143 0.000 0.856 117 A HN 2.488 nan 8.150 nan 0.000 0.488 118 G N 0.374 109.197 108.800 0.038 0.000 2.572 118 G HA2 0.394 4.353 3.960 -0.001 0.000 0.261 118 G HA3 0.394 4.353 3.960 -0.001 0.000 0.261 118 G C 0.430 175.346 174.900 0.026 0.000 1.197 118 G CA 0.392 45.516 45.100 0.040 0.000 0.870 118 G HN 0.682 nan 8.290 nan 0.000 0.548 119 S N -0.508 115.220 115.700 0.048 0.000 2.560 119 S HA 0.419 4.888 4.470 -0.001 0.000 0.284 119 S C 1.493 176.041 174.600 -0.086 0.000 1.327 119 S CA 0.598 58.807 58.200 0.016 0.000 1.055 119 S CB 0.965 64.204 63.200 0.064 0.000 0.868 119 S HN 2.434 nan 8.310 nan 0.000 0.506 120 G N 1.497 110.182 108.800 -0.192 0.000 2.225 120 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.254 120 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.254 120 G C 0.395 175.039 174.900 -0.427 0.000 0.988 120 G CA 0.051 44.819 45.100 -0.552 0.000 0.625 120 G HN 1.832 nan 8.290 nan 0.000 0.527 121 A N 0.724 123.437 122.820 -0.179 0.000 2.540 121 A HA 0.451 4.771 4.320 -0.001 0.000 0.239 121 A C 1.119 178.724 177.584 0.035 0.000 1.061 121 A CA 1.361 53.358 52.037 -0.068 0.000 0.758 121 A CB -0.241 18.715 19.000 -0.073 0.000 0.991 121 A HN 1.483 nan 8.150 nan 0.000 0.502 122 W N 1.539 122.786 121.300 -0.088 0.000 2.413 122 W HA 0.324 4.983 4.660 -0.001 0.000 0.288 122 W C -0.672 175.832 176.519 -0.024 0.000 0.958 122 W CA -0.302 57.014 57.345 -0.047 0.000 1.333 122 W CB -0.403 29.047 29.460 -0.017 0.000 1.002 122 W HN 0.337 nan 8.180 nan 0.000 0.562 123 I N 3.617 123.862 120.570 -0.541 0.000 2.297 123 I HA 0.267 4.436 4.170 -0.001 0.000 0.291 123 I C -0.265 175.577 176.117 -0.458 0.000 1.033 123 I CA 0.110 61.018 61.300 -0.654 0.000 1.253 123 I CB 0.792 38.142 38.000 -1.083 0.000 1.396 123 I HN -0.259 nan 8.210 nan 0.000 0.476 124 K N 4.731 125.002 120.400 -0.216 0.000 2.469 124 K HA 0.628 4.947 4.320 -0.001 0.000 0.254 124 K C -0.631 175.973 176.600 0.007 0.000 0.939 124 K CA -0.887 55.317 56.287 -0.139 0.000 0.812 124 K CB 2.374 34.832 32.500 -0.070 0.000 1.301 124 K HN 0.548 nan 8.250 nan 0.000 0.433 125 A N 2.624 125.413 122.820 -0.051 0.000 3.026 125 A HA 0.083 4.403 4.320 -0.001 0.000 0.272 125 A C -0.573 177.021 177.584 0.016 0.000 1.782 125 A CA 0.380 52.432 52.037 0.026 0.000 1.451 125 A CB -0.585 18.472 19.000 0.095 0.000 1.081 125 A HN 0.648 nan 8.150 nan 0.000 0.611 126 D N 1.120 121.547 120.400 0.045 0.000 2.977 126 D HA 0.145 4.784 4.640 -0.001 0.000 0.220 126 D C 0.624 176.953 176.300 0.050 0.000 1.267 126 D CA -0.163 53.850 54.000 0.022 0.000 0.884 126 D CB 1.597 42.409 40.800 0.020 0.000 1.667 126 D HN 0.131 nan 8.370 nan 0.000 0.536 127 T N 2.029 116.595 114.554 0.020 0.000 2.720 127 T HA -0.136 4.213 4.350 -0.001 0.000 0.268 127 T C 1.077 175.824 174.700 0.079 0.000 1.037 127 T CA 1.229 63.355 62.100 0.043 0.000 1.144 127 T CB 0.026 68.903 68.868 0.014 0.000 0.864 127 T HN 0.457 nan 8.240 nan 0.000 0.444 128 D N 0.733 121.162 120.400 0.048 0.000 2.117 128 D HA -0.028 4.611 4.640 -0.001 0.000 0.198 128 D C 2.343 178.674 176.300 0.051 0.000 0.982 128 D CA 0.672 54.696 54.000 0.040 0.000 0.828 128 D CB -0.429 40.385 40.800 0.023 0.000 0.967 128 D HN 0.223 nan 8.370 nan 0.000 0.464 129 V N 1.017 120.975 119.914 0.074 0.000 2.343 129 V HA -0.273 3.847 4.120 -0.001 0.000 0.247 129 V C 2.279 178.446 176.094 0.122 0.000 1.051 129 V CA 1.388 63.752 62.300 0.107 0.000 1.036 129 V CB -0.722 31.175 31.823 0.124 0.000 0.654 129 V HN 0.156 nan 8.190 nan 0.000 0.451 130 Y N 1.675 121.953 120.300 -0.037 0.000 2.097 130 Y HA -0.273 4.276 4.550 -0.001 0.000 0.282 130 Y C 2.422 178.219 175.900 -0.172 0.000 1.152 130 Y CA 1.700 59.639 58.100 -0.269 0.000 1.136 130 Y CB -0.762 37.445 38.460 -0.423 0.000 0.975 130 Y HN 0.138 nan 8.280 nan 0.000 0.498 131 A N 0.656 123.378 122.820 -0.164 0.000 1.917 131 A HA -0.215 4.104 4.320 -0.001 0.000 0.219 131 A C 2.382 179.860 177.584 -0.176 0.000 1.182 131 A CA 2.401 54.318 52.037 -0.199 0.000 0.633 131 A CB -1.588 17.390 19.000 -0.038 0.000 0.819 131 A HN 0.684 nan 8.150 nan 0.000 0.448 132 A N -1.277 121.496 122.820 -0.078 0.000 2.119 132 A HA 0.129 4.448 4.320 -0.001 0.000 0.216 132 A C 1.996 179.585 177.584 0.008 0.000 1.152 132 A CA 2.007 54.030 52.037 -0.023 0.000 0.708 132 A CB -0.552 18.459 19.000 0.018 0.000 0.805 132 A HN 0.836 nan 8.150 nan 0.000 0.460 133 T N -2.985 111.581 114.554 0.020 0.000 3.043 133 T HA 0.121 4.471 4.350 -0.001 0.000 0.272 133 T C 1.468 176.280 174.700 0.187 0.000 0.990 133 T CA 0.426 62.646 62.100 0.201 0.000 0.897 133 T CB -0.065 69.088 68.868 0.475 0.000 1.111 133 T HN 0.601 nan 8.240 nan 0.000 0.529 134 K N 1.679 121.987 120.400 -0.153 0.000 2.032 134 K HA -0.103 4.216 4.320 -0.001 0.000 0.209 134 K C 1.795 178.461 176.600 0.111 0.000 1.048 134 K CA 1.498 57.661 56.287 -0.205 0.000 0.927 134 K CB -0.244 31.808 32.500 -0.747 0.000 0.712 134 K HN 0.120 nan 8.250 nan 0.000 0.441 135 E N 1.357 121.589 120.200 0.054 0.000 2.152 135 E HA -0.130 4.219 4.350 -0.001 0.000 0.192 135 E C 1.914 178.601 176.600 0.145 0.000 0.983 135 E CA 0.950 57.406 56.400 0.094 0.000 0.818 135 E CB -0.075 29.645 29.700 0.034 0.000 0.758 135 E HN 0.479 nan 8.360 nan 0.000 0.467 136 K N 0.260 120.760 120.400 0.167 0.000 2.032 136 K HA -0.160 4.159 4.320 -0.001 0.000 0.209 136 K C 2.133 178.945 176.600 0.354 0.000 1.048 136 K CA 1.143 57.528 56.287 0.163 0.000 0.927 136 K CB -0.313 32.225 32.500 0.062 0.000 0.712 136 K HN 0.061 nan 8.250 nan 0.000 0.441 137 F N 1.760 121.970 119.950 0.433 0.000 2.095 137 F HA -0.210 4.316 4.527 -0.001 0.000 0.298 137 F C 1.941 177.977 175.800 0.394 0.000 1.104 137 F CA 1.669 59.969 58.000 0.499 0.000 1.232 137 F CB 0.090 39.421 39.000 0.553 0.000 0.987 137 F HN -0.021 nan 8.300 nan 0.000 0.475 138 K N 0.129 120.735 120.400 0.343 0.000 2.057 138 K HA -0.233 4.087 4.320 -0.001 0.000 0.207 138 K C 2.072 178.735 176.600 0.104 0.000 1.049 138 K CA 1.709 58.119 56.287 0.205 0.000 0.931 138 K CB -0.266 32.361 32.500 0.210 0.000 0.714 138 K HN 0.207 nan 8.250 nan 0.000 0.440 139 K N 1.210 121.657 120.400 0.078 0.000 2.097 139 K HA -0.133 4.187 4.320 -0.001 0.000 0.205 139 K C 2.078 178.640 176.600 -0.064 0.000 1.050 139 K CA 0.647 56.943 56.287 0.015 0.000 0.938 139 K CB -0.079 32.426 32.500 0.010 0.000 0.718 139 K HN -0.025 nan 8.250 nan 0.000 0.442 140 L N 0.084 121.242 121.223 -0.109 0.000 2.017 140 L HA -0.090 4.249 4.340 -0.001 0.000 0.208 140 L C 1.701 178.265 176.870 -0.511 0.000 1.073 140 L CA 1.858 56.498 54.840 -0.333 0.000 0.745 140 L CB -0.708 41.141 42.059 -0.351 0.000 0.894 140 L HN 0.346 nan 8.230 nan 0.000 0.432 141 W N -0.293 120.813 121.300 -0.323 0.000 2.388 141 W HA -0.162 4.498 4.660 -0.001 0.000 0.294 141 W C 2.492 178.889 176.519 -0.202 0.000 1.212 141 W CA 1.570 58.737 57.345 -0.297 0.000 1.271 141 W CB -0.479 28.838 29.460 -0.239 0.000 1.126 141 W HN 0.074 nan 8.180 nan 0.000 0.535 142 T N 0.118 114.719 114.554 0.078 0.000 2.720 142 T HA -0.284 4.066 4.350 -0.001 0.000 0.268 142 T C 1.552 176.240 174.700 -0.020 0.000 1.037 142 T CA 1.733 63.857 62.100 0.041 0.000 1.144 142 T CB -0.359 68.526 68.868 0.028 0.000 0.864 142 T HN 0.273 nan 8.240 nan 0.000 0.444 143 Q N 0.102 119.844 119.800 -0.097 0.000 2.046 143 Q HA 0.015 4.354 4.340 -0.001 0.000 0.200 143 Q C 2.430 178.334 176.000 -0.159 0.000 0.975 143 Q CA 1.185 56.916 55.803 -0.119 0.000 0.836 143 Q CB -0.326 28.322 28.738 -0.150 0.000 0.896 143 Q HN 0.521 nan 8.270 nan 0.000 0.428 144 I N 0.711 121.085 120.570 -0.326 0.000 2.179 144 I HA -0.292 3.877 4.170 -0.001 0.000 0.242 144 I C 2.485 178.467 176.117 -0.224 0.000 1.088 144 I CA 1.032 62.100 61.300 -0.388 0.000 1.357 144 I CB -0.526 36.971 38.000 -0.838 0.000 1.051 144 I HN 0.165 nan 8.210 nan 0.000 0.409 145 A N 1.099 123.848 122.820 -0.119 0.000 1.883 145 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 145 A C 2.104 179.765 177.584 0.130 0.000 1.186 145 A CA 2.080 54.152 52.037 0.058 0.000 0.624 145 A CB -0.731 18.387 19.000 0.198 0.000 0.822 145 A HN 0.415 nan 8.150 nan 0.000 0.444 146 N N 0.367 119.103 118.700 0.059 0.000 2.084 146 N HA -0.113 4.626 4.740 -0.001 0.000 0.190 146 N C 1.896 177.442 175.510 0.060 0.000 1.030 146 N CA 1.659 54.740 53.050 0.052 0.000 0.849 146 N CB -0.639 37.861 38.487 0.021 0.000 1.012 146 N HN 0.464 nan 8.380 nan 0.000 0.423 147 A N 0.609 123.459 122.820 0.049 0.000 1.933 147 A HA -0.027 4.292 4.320 -0.001 0.000 0.218 147 A C 1.895 179.572 177.584 0.155 0.000 1.175 147 A CA 1.003 53.083 52.037 0.072 0.000 0.628 147 A CB -0.391 18.641 19.000 0.054 0.000 0.814 147 A HN 0.275 nan 8.150 nan 0.000 0.444 148 L N -1.218 120.145 121.223 0.233 0.000 2.769 148 L HA 0.238 4.578 4.340 -0.001 0.000 0.240 148 L C 2.303 179.443 176.870 0.449 0.000 1.163 148 L CA 0.302 55.419 54.840 0.463 0.000 0.962 148 L CB -0.037 42.341 42.059 0.532 0.000 1.258 148 L HN 0.353 nan 8.230 nan 0.000 0.513 149 A N 0.232 123.196 122.820 0.241 0.000 1.978 149 A HA -0.199 4.120 4.320 -0.001 0.000 0.220 149 A C 1.689 179.292 177.584 0.032 0.000 1.170 149 A CA 1.791 53.917 52.037 0.148 0.000 0.636 149 A CB -0.211 18.830 19.000 0.068 0.000 0.810 149 A HN 0.322 nan 8.150 nan 0.000 0.448 150 D N -1.810 118.546 120.400 -0.073 0.000 2.355 150 D HA 0.097 4.736 4.640 -0.001 0.000 0.218 150 D C -0.203 175.994 176.300 -0.171 0.000 1.004 150 D CA 0.258 54.155 54.000 -0.172 0.000 0.880 150 D CB -0.177 40.470 40.800 -0.256 0.000 0.911 150 D HN 0.500 nan 8.370 nan 0.000 0.528 151 Y N 1.834 122.187 120.300 0.087 0.000 2.379 151 Y HA 0.120 4.670 4.550 -0.001 0.000 0.337 151 Y C 1.356 177.347 175.900 0.151 0.000 1.238 151 Y CA -0.994 57.172 58.100 0.111 0.000 1.405 151 Y CB 0.402 38.938 38.460 0.127 0.000 1.310 151 Y HN -0.097 nan 8.280 nan 0.000 0.569 152 D N 0.349 120.966 120.400 0.361 0.000 2.376 152 D HA -0.060 4.579 4.640 -0.001 0.000 0.268 152 D C 1.047 177.541 176.300 0.322 0.000 1.252 152 D CA -0.303 53.922 54.000 0.375 0.000 1.041 152 D CB 0.163 41.121 40.800 0.265 0.000 1.109 152 D HN 0.566 nan 8.370 nan 0.000 0.552 153 Q N -0.542 119.318 119.800 0.100 0.000 2.437 153 Q HA -0.183 4.156 4.340 -0.001 0.000 0.210 153 Q C 1.297 177.255 176.000 -0.070 0.000 0.972 153 Q CA 1.325 57.105 55.803 -0.038 0.000 0.903 153 Q CB -1.016 27.507 28.738 -0.359 0.000 0.967 153 Q HN 0.647 nan 8.270 nan 0.000 0.486 154 H N 0.141 119.162 119.070 -0.081 0.000 2.521 154 H HA 0.105 4.661 4.556 -0.001 0.000 0.286 154 H C 0.069 175.415 175.328 0.031 0.000 1.034 154 H CA 0.480 56.361 56.048 -0.278 0.000 1.278 154 H CB 0.215 29.738 29.762 -0.399 0.000 1.386 154 H HN 0.130 nan 8.280 nan 0.000 0.567 155 L N 1.332 122.663 121.223 0.179 0.000 2.264 155 L HA 0.336 4.676 4.340 -0.001 0.000 0.289 155 L C -1.172 175.746 176.870 0.080 0.000 1.044 155 L CA -0.423 54.512 54.840 0.158 0.000 0.807 155 L CB 0.494 42.644 42.059 0.152 0.000 1.192 155 L HN -0.038 nan 8.230 nan 0.000 0.425 156 L N 5.095 126.410 121.223 0.153 0.000 2.319 156 L HA 0.605 4.944 4.340 -0.001 0.000 0.267 156 L C -0.889 176.152 176.870 0.286 0.000 1.011 156 L CA -0.217 54.686 54.840 0.105 0.000 0.818 156 L CB 1.539 43.753 42.059 0.259 0.000 1.316 156 L HN 0.302 nan 8.230 nan 0.000 0.432 157 F N 0.322 120.434 119.950 0.269 0.000 2.469 157 F HA 0.496 5.022 4.527 -0.001 0.000 0.332 157 F C 0.230 176.194 175.800 0.273 0.000 1.103 157 F CA -1.300 56.903 58.000 0.338 0.000 0.979 157 F CB 1.463 40.661 39.000 0.329 0.000 1.137 157 F HN 0.438 nan 8.300 nan 0.000 0.463 158 E N 1.215 121.640 120.200 0.375 0.000 2.155 158 E HA 0.432 4.781 4.350 -0.001 0.000 0.264 158 E C 0.817 177.231 176.600 -0.310 0.000 0.886 158 E CA -0.375 56.035 56.400 0.017 0.000 0.752 158 E CB 1.541 31.279 29.700 0.063 0.000 1.133 158 E HN 0.798 nan 8.360 nan 0.000 0.414 159 G N 4.174 112.219 108.800 -1.258 0.000 2.440 159 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.218 159 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.218 159 G C -0.120 174.761 174.900 -0.030 0.000 1.154 159 G CA 1.628 45.797 45.100 -1.551 0.000 0.767 159 G HN 0.663 nan 8.290 nan 0.000 0.552 160 Y N -3.619 116.657 120.300 -0.040 0.000 2.620 160 Y HA 0.570 5.120 4.550 -0.001 0.000 0.331 160 Y C 0.073 175.949 175.900 -0.041 0.000 1.173 160 Y CA -1.051 57.056 58.100 0.012 0.000 1.076 160 Y CB 0.346 38.736 38.460 -0.118 0.000 1.336 160 Y HN -0.074 nan 8.280 nan 0.000 0.459 161 N N 0.625 119.368 118.700 0.071 0.000 2.272 161 N HA 0.170 4.910 4.740 -0.001 0.000 0.195 161 N C -0.410 175.077 175.510 -0.038 0.000 1.048 161 N CA 1.481 54.520 53.050 -0.019 0.000 0.912 161 N CB 0.399 38.768 38.487 -0.197 0.000 1.096 161 N HN 0.826 nan 8.380 nan 0.000 0.471 165 D N 0.243 120.616 120.400 -0.045 0.000 2.414 165 D HA 0.157 4.796 4.640 -0.001 0.000 0.259 165 D C 1.230 177.475 176.300 -0.092 0.000 1.269 165 D CA 0.286 54.268 54.000 -0.030 0.000 1.028 165 D CB 0.518 41.308 40.800 -0.018 0.000 1.093 165 D HN 0.626 nan 8.370 nan 0.000 0.545 166 G N -1.307 107.454 108.800 -0.064 0.000 2.509 166 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.218 166 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.218 166 G C 0.958 175.818 174.900 -0.066 0.000 1.124 166 G CA 0.146 45.211 45.100 -0.059 0.000 0.776 166 G HN 0.654 nan 8.290 nan 0.000 0.547 167 N N 0.868 119.524 118.700 -0.072 0.000 2.268 167 N HA 0.025 4.764 4.740 -0.001 0.000 0.204 167 N C -0.065 175.383 175.510 -0.103 0.000 1.124 167 N CA -0.263 52.747 53.050 -0.067 0.000 0.838 167 N CB 0.179 38.637 38.487 -0.049 0.000 0.994 167 N HN -0.009 nan 8.380 nan 0.000 0.489 168 N N 0.811 119.406 118.700 -0.175 0.000 2.727 168 N HA -0.147 4.593 4.740 -0.001 0.000 0.249 168 N C -1.036 174.234 175.510 -0.399 0.000 1.048 168 N CA 0.730 53.577 53.050 -0.338 0.000 0.714 168 N CB -1.549 36.791 38.487 -0.246 0.000 0.959 168 N HN 0.140 nan 8.380 nan 0.000 0.544 169 S N -0.553 115.014 115.700 -0.222 0.000 2.488 169 S HA 0.084 4.554 4.470 -0.001 0.000 0.278 169 S C 1.141 175.679 174.600 -0.104 0.000 1.259 169 S CA -0.443 57.701 58.200 -0.094 0.000 1.061 169 S CB 0.406 63.598 63.200 -0.013 0.000 0.910 169 S HN 0.409 nan 8.310 nan 0.000 0.491 170 W N 1.395 122.709 121.300 0.023 0.000 2.863 170 W HA 0.024 4.684 4.660 -0.001 0.000 0.258 170 W C 1.669 178.225 176.519 0.060 0.000 1.298 170 W CA 0.161 57.499 57.345 -0.010 0.000 1.451 170 W CB 0.157 29.542 29.460 -0.126 0.000 1.107 170 W HN 0.758 nan 8.180 nan 0.000 0.641 171 D N 0.096 120.650 120.400 0.257 0.000 2.414 171 D HA -0.020 4.620 4.640 -0.001 0.000 0.237 171 D C 0.547 176.945 176.300 0.163 0.000 0.975 171 D CA 0.845 54.954 54.000 0.181 0.000 0.917 171 D CB -0.511 40.341 40.800 0.087 0.000 1.061 171 D HN 0.326 nan 8.370 nan 0.000 0.480 172 E N -0.234 119.973 120.200 0.011 0.000 2.407 172 E HA 0.388 4.737 4.350 -0.001 0.000 0.279 172 E C -3.085 173.160 176.600 -0.591 0.000 1.012 172 E CA -1.987 54.193 56.400 -0.367 0.000 0.800 172 E CB 2.180 31.791 29.700 -0.150 0.000 1.276 172 E HN -0.165 nan 8.360 nan 0.000 0.452 173 P HA -0.024 nan 4.420 nan 0.000 0.269 173 P C -0.043 177.029 177.300 -0.381 0.000 1.209 173 P CA 0.147 62.827 63.100 -0.700 0.000 0.776 173 P CB 0.928 32.088 31.700 -0.900 0.000 0.876 174 Q N 0.698 120.367 119.800 -0.219 0.000 2.224 174 Q HA -0.074 4.265 4.340 -0.001 0.000 0.203 174 Q C 0.233 176.152 176.000 -0.134 0.000 0.970 174 Q CA 1.365 57.084 55.803 -0.140 0.000 0.865 174 Q CB -0.025 28.660 28.738 -0.090 0.000 0.922 174 Q HN 0.492 nan 8.270 nan 0.000 0.445 175 K N -1.026 119.274 120.400 -0.166 0.000 2.270 175 K HA 0.434 4.753 4.320 -0.001 0.000 0.255 175 K C 0.003 176.492 176.600 -0.184 0.000 0.936 175 K CA -0.215 55.993 56.287 -0.132 0.000 0.809 175 K CB 1.666 34.110 32.500 -0.093 0.000 1.131 175 K HN -0.107 nan 8.250 nan 0.000 0.427 176 A N 1.318 124.081 122.820 -0.095 0.000 2.070 176 A HA -0.152 4.167 4.320 -0.001 0.000 0.220 176 A C 1.892 179.465 177.584 -0.018 0.000 1.159 176 A CA 1.909 53.937 52.037 -0.014 0.000 0.656 176 A CB -0.651 18.398 19.000 0.081 0.000 0.800 176 A HN 0.789 nan 8.150 nan 0.000 0.453 177 S N -0.395 115.273 115.700 -0.052 0.000 2.442 177 S HA -0.027 4.443 4.470 -0.001 0.000 0.236 177 S C 1.909 176.463 174.600 -0.076 0.000 1.007 177 S CA 1.157 59.330 58.200 -0.046 0.000 0.965 177 S CB -1.005 62.169 63.200 -0.043 0.000 0.773 177 S HN 0.654 nan 8.310 nan 0.000 0.504 178 G N 0.386 109.095 108.800 -0.152 0.000 2.422 178 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.218 178 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.218 178 G C 1.120 175.943 174.900 -0.129 0.000 1.146 178 G CA 0.845 45.839 45.100 -0.176 0.000 0.769 178 G HN 0.586 nan 8.290 nan 0.000 0.547 179 Y N 0.545 120.809 120.300 -0.061 0.000 2.200 179 Y HA -0.034 4.515 4.550 -0.001 0.000 0.290 179 Y C 2.665 178.527 175.900 -0.063 0.000 1.137 179 Y CA 1.136 59.216 58.100 -0.033 0.000 1.163 179 Y CB -0.463 37.970 38.460 -0.045 0.000 0.988 179 Y HN 0.370 nan 8.280 nan 0.000 0.518 180 E N 0.176 120.413 120.200 0.060 0.000 2.085 180 E HA -0.241 4.108 4.350 -0.001 0.000 0.194 180 E C 2.326 178.810 176.600 -0.195 0.000 0.994 180 E CA 1.192 57.556 56.400 -0.061 0.000 0.801 180 E CB -0.191 29.468 29.700 -0.069 0.000 0.743 180 E HN 0.395 nan 8.360 nan 0.000 0.453 181 A N 1.399 124.098 122.820 -0.202 0.000 1.877 181 A HA -0.161 4.159 4.320 -0.001 0.000 0.216 181 A C 2.248 179.673 177.584 -0.263 0.000 1.186 181 A CA 1.359 53.174 52.037 -0.370 0.000 0.620 181 A CB -0.828 18.081 19.000 -0.150 0.000 0.822 181 A HN 0.443 nan 8.150 nan 0.000 0.443 182 L N 0.046 121.242 121.223 -0.046 0.000 2.012 182 L HA -0.258 4.082 4.340 -0.001 0.000 0.210 182 L C 2.151 179.011 176.870 -0.017 0.000 1.073 182 L CA 2.292 57.130 54.840 -0.004 0.000 0.748 182 L CB -0.530 41.584 42.059 0.092 0.000 0.891 182 L HN 0.523 nan 8.230 nan 0.000 0.431 183 N N -0.276 118.409 118.700 -0.026 0.000 2.149 183 N HA -0.205 4.534 4.740 -0.001 0.000 0.188 183 N C 1.437 176.898 175.510 -0.081 0.000 1.019 183 N CA 1.342 54.356 53.050 -0.060 0.000 0.857 183 N CB -0.155 38.273 38.487 -0.099 0.000 0.997 183 N HN 0.409 nan 8.380 nan 0.000 0.426 184 N N 0.395 118.958 118.700 -0.229 0.000 2.106 184 N HA -0.122 4.618 4.740 -0.001 0.000 0.188 184 N C 1.399 176.871 175.510 -0.062 0.000 1.029 184 N CA 1.038 53.910 53.050 -0.297 0.000 0.848 184 N CB -0.580 37.392 38.487 -0.858 0.000 1.007 184 N HN 0.305 nan 8.380 nan 0.000 0.423 185 Y N 1.606 121.815 120.300 -0.152 0.000 2.114 185 Y HA -0.172 4.377 4.550 -0.001 0.000 0.282 185 Y C 2.460 178.482 175.900 0.204 0.000 1.165 185 Y CA 1.324 59.402 58.100 -0.037 0.000 1.148 185 Y CB -0.827 37.340 38.460 -0.488 0.000 0.972 185 Y HN 0.057 nan 8.280 nan 0.000 0.504 186 A N -0.379 122.654 122.820 0.355 0.000 1.892 186 A HA -0.345 3.974 4.320 -0.001 0.000 0.218 186 A C 2.160 179.991 177.584 0.412 0.000 1.188 186 A CA 2.189 54.538 52.037 0.520 0.000 0.631 186 A CB -0.902 18.352 19.000 0.423 0.000 0.822 186 A HN 0.473 nan 8.150 nan 0.000 0.447 187 Q N -0.083 119.863 119.800 0.244 0.000 2.084 187 Q HA -0.177 4.162 4.340 -0.001 0.000 0.202 187 Q C 1.387 177.516 176.000 0.215 0.000 0.978 187 Q CA 2.100 58.006 55.803 0.171 0.000 0.844 187 Q CB -0.317 28.477 28.738 0.093 0.000 0.898 187 Q HN 0.624 nan 8.270 nan 0.000 0.426 188 D N -0.614 119.981 120.400 0.325 0.000 2.144 188 D HA -0.144 4.495 4.640 -0.001 0.000 0.199 188 D C 1.495 178.030 176.300 0.390 0.000 0.984 188 D CA 0.961 55.186 54.000 0.376 0.000 0.834 188 D CB -0.390 40.723 40.800 0.522 0.000 0.955 188 D HN 0.327 nan 8.370 nan 0.000 0.465 189 F N 1.755 121.922 119.950 0.362 0.000 2.069 189 F HA -0.229 4.298 4.527 -0.001 0.000 0.298 189 F C 2.124 177.878 175.800 -0.075 0.000 1.113 189 F CA 1.150 59.176 58.000 0.045 0.000 1.214 189 F CB -0.668 38.380 39.000 0.081 0.000 0.978 189 F HN -0.194 nan 8.300 nan 0.000 0.474 190 V N 1.057 120.756 119.914 -0.359 0.000 2.287 190 V HA -0.324 3.795 4.120 -0.001 0.000 0.248 190 V C 2.265 178.220 176.094 -0.231 0.000 1.053 190 V CA 2.279 64.313 62.300 -0.445 0.000 1.027 190 V CB -0.894 30.828 31.823 -0.169 0.000 0.646 190 V HN 0.299 nan 8.190 nan 0.000 0.447 191 D N 0.476 120.836 120.400 -0.068 0.000 2.106 191 D HA -0.180 4.460 4.640 -0.001 0.000 0.191 191 D C 2.233 178.523 176.300 -0.018 0.000 0.997 191 D CA 1.913 55.905 54.000 -0.013 0.000 0.834 191 D CB -0.501 40.330 40.800 0.051 0.000 0.956 191 D HN 0.441 nan 8.370 nan 0.000 0.448 192 A N 0.471 123.293 122.820 0.003 0.000 1.877 192 A HA -0.149 4.170 4.320 -0.001 0.000 0.216 192 A C 2.571 180.156 177.584 0.000 0.000 1.186 192 A CA 1.531 53.588 52.037 0.034 0.000 0.620 192 A CB -0.797 18.267 19.000 0.106 0.000 0.822 192 A HN 0.159 nan 8.150 nan 0.000 0.443 193 V N 0.281 120.136 119.914 -0.100 0.000 2.295 193 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 193 V C 2.698 178.770 176.094 -0.036 0.000 1.049 193 V CA 2.012 64.276 62.300 -0.060 0.000 1.024 193 V CB -0.815 30.878 31.823 -0.216 0.000 0.648 193 V HN 0.455 nan 8.190 nan 0.000 0.447 194 R N 0.462 120.912 120.500 -0.084 0.000 2.120 194 R HA -0.023 4.316 4.340 -0.001 0.000 0.234 194 R C 2.304 178.589 176.300 -0.025 0.000 1.123 194 R CA 1.432 57.498 56.100 -0.056 0.000 0.975 194 R CB -1.150 29.115 30.300 -0.059 0.000 0.866 194 R HN 0.541 nan 8.270 nan 0.000 0.446 195 A N 0.928 123.740 122.820 -0.012 0.000 2.067 195 A HA -0.119 4.201 4.320 -0.001 0.000 0.219 195 A C 2.094 179.681 177.584 0.006 0.000 1.158 195 A CA 1.795 53.833 52.037 0.002 0.000 0.661 195 A CB -0.642 18.366 19.000 0.012 0.000 0.801 195 A HN 0.483 nan 8.150 nan 0.000 0.452 196 T N -3.437 111.125 114.554 0.013 0.000 3.085 196 T HA 0.381 4.731 4.350 -0.001 0.000 0.263 196 T C 1.362 176.062 174.700 0.001 0.000 1.127 196 T CA 1.105 63.216 62.100 0.019 0.000 1.103 196 T CB -0.723 68.173 68.868 0.047 0.000 0.921 196 T HN 1.801 nan 8.240 nan 0.000 0.510 197 G N 0.845 109.636 108.800 -0.015 0.000 2.601 197 G HA2 0.235 4.194 3.960 -0.001 0.000 0.261 197 G HA3 0.235 4.194 3.960 -0.001 0.000 0.261 197 G C 0.667 175.529 174.900 -0.064 0.000 1.289 197 G CA -0.006 45.073 45.100 -0.036 0.000 0.920 197 G HN 1.751 nan 8.290 nan 0.000 0.571 198 G N -0.843 107.909 108.800 -0.080 0.000 2.566 198 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.280 198 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.280 198 G C 1.082 175.840 174.900 -0.237 0.000 1.225 198 G CA 1.201 46.225 45.100 -0.126 0.000 0.966 198 G HN 1.737 nan 8.290 nan 0.000 0.560 199 N N 1.003 119.481 118.700 -0.369 0.000 2.272 199 N HA -0.130 4.609 4.740 -0.001 0.000 0.185 199 N C 1.741 176.954 175.510 -0.495 0.000 1.014 199 N CA 1.074 53.662 53.050 -0.771 0.000 0.870 199 N CB -0.179 37.798 38.487 -0.851 0.000 0.975 199 N HN 0.440 nan 8.380 nan 0.000 0.433 200 N N 1.015 119.573 118.700 -0.236 0.000 2.520 200 N HA -0.035 4.705 4.740 -0.001 0.000 0.185 200 N C 1.437 176.871 175.510 -0.127 0.000 1.068 200 N CA 0.376 53.352 53.050 -0.124 0.000 0.911 200 N CB -0.202 38.301 38.487 0.028 0.000 0.961 200 N HN 0.252 nan 8.380 nan 0.000 0.446 201 A N 0.153 122.889 122.820 -0.139 0.000 2.015 201 A HA -0.082 4.238 4.320 -0.001 0.000 0.219 201 A C 1.901 179.412 177.584 -0.121 0.000 1.163 201 A CA 1.949 53.926 52.037 -0.100 0.000 0.646 201 A CB -0.326 18.629 19.000 -0.075 0.000 0.806 201 A HN 0.427 nan 8.150 nan 0.000 0.448 202 T N -4.410 110.029 114.554 -0.191 0.000 3.087 202 T HA 0.285 4.635 4.350 -0.001 0.000 0.283 202 T C 0.479 174.892 174.700 -0.478 0.000 0.956 202 T CA -0.341 61.535 62.100 -0.375 0.000 0.894 202 T CB -0.258 68.453 68.868 -0.261 0.000 1.160 202 T HN 0.372 nan 8.240 nan 0.000 0.532 203 R N 2.148 122.515 120.500 -0.222 0.000 2.640 203 R HA 0.117 4.457 4.340 -0.001 0.000 0.270 203 R C -0.582 175.637 176.300 -0.135 0.000 1.024 203 R CA -0.183 55.834 56.100 -0.139 0.000 1.085 203 R CB 0.249 30.395 30.300 -0.256 0.000 0.963 203 R HN 0.220 nan 8.270 nan 0.000 0.426 204 N N 4.535 123.229 118.700 -0.011 0.000 2.475 204 N HA 0.100 4.839 4.740 -0.001 0.000 0.267 204 N C -0.598 174.955 175.510 0.070 0.000 1.169 204 N CA 0.275 53.382 53.050 0.094 0.000 0.947 204 N CB 0.704 39.295 38.487 0.173 0.000 1.061 204 N HN 0.388 nan 8.380 nan 0.000 0.466 205 L N 2.531 123.814 121.223 0.101 0.000 2.342 205 L HA 0.621 4.961 4.340 -0.001 0.000 0.271 205 L C 0.061 177.070 176.870 0.232 0.000 1.008 205 L CA -0.896 54.046 54.840 0.170 0.000 0.818 205 L CB 1.632 43.711 42.059 0.034 0.000 1.296 205 L HN 0.254 nan 8.230 nan 0.000 0.427 206 I N 2.578 123.322 120.570 0.290 0.000 2.433 206 I HA 0.467 4.637 4.170 -0.001 0.000 0.292 206 I C -0.488 175.681 176.117 0.086 0.000 1.001 206 I CA -0.964 60.435 61.300 0.166 0.000 1.119 206 I CB 2.113 40.181 38.000 0.113 0.000 1.289 206 I HN 0.279 nan 8.210 nan 0.000 0.438 207 V N 2.184 122.137 119.914 0.065 0.000 2.604 207 V HA 0.640 4.760 4.120 -0.001 0.000 0.305 207 V C -0.652 175.388 176.094 -0.089 0.000 1.043 207 V CA -0.662 61.638 62.300 0.000 0.000 0.888 207 V CB 1.594 33.615 31.823 0.331 0.000 0.995 207 V HN 0.624 nan 8.190 nan 0.000 0.429 208 N N 2.027 120.563 118.700 -0.273 0.000 2.466 208 N HA 0.626 5.365 4.740 -0.001 0.000 0.294 208 N C 0.326 175.862 175.510 0.045 0.000 1.129 208 N CA -0.263 52.675 53.050 -0.186 0.000 0.931 208 N CB 1.625 39.952 38.487 -0.267 0.000 1.193 208 N HN 1.033 nan 8.380 nan 0.000 0.500 209 T N -2.055 112.407 114.554 -0.153 0.000 2.766 209 T HA 0.106 4.455 4.350 -0.001 0.000 0.295 209 T C 0.199 175.007 174.700 0.181 0.000 1.024 209 T CA -0.409 61.682 62.100 -0.015 0.000 1.018 209 T CB 0.076 68.881 68.868 -0.105 0.000 1.002 209 T HN 0.364 nan 8.240 nan 0.000 0.532 210 Y N 1.662 122.073 120.300 0.185 0.000 2.881 210 Y HA 0.215 4.765 4.550 -0.001 0.000 0.335 210 Y C 1.364 177.292 175.900 0.046 0.000 1.263 210 Y CA 0.728 58.898 58.100 0.117 0.000 1.572 210 Y CB -0.757 37.808 38.460 0.175 0.000 1.237 210 Y HN 1.203 nan 8.280 nan 0.000 0.568 211 A N 4.012 126.505 122.820 -0.545 0.000 2.910 211 A HA -0.139 4.180 4.320 -0.001 0.000 0.267 211 A C 1.388 178.936 177.584 -0.060 0.000 1.310 211 A CA 1.282 53.119 52.037 -0.333 0.000 0.934 211 A CB -2.465 16.418 19.000 -0.195 0.000 1.057 211 A HN 2.571 nan 8.150 nan 0.000 0.742 212 A N -3.753 118.998 122.820 -0.114 0.000 2.799 212 A HA 0.218 4.538 4.320 -0.001 0.000 0.287 212 A C 1.372 178.924 177.584 -0.054 0.000 1.484 212 A CA 2.065 53.977 52.037 -0.209 0.000 0.813 212 A CB -2.308 16.295 19.000 -0.662 0.000 1.009 212 A HN 2.663 nan 8.150 nan 0.000 0.545 213 A N -0.287 122.566 122.820 0.055 0.000 2.239 213 A HA 0.800 5.120 4.320 -0.001 0.000 0.303 213 A C 1.027 178.648 177.584 0.061 0.000 1.114 213 A CA 0.165 52.264 52.037 0.103 0.000 0.871 213 A CB 0.472 19.583 19.000 0.184 0.000 1.201 213 A HN 1.116 nan 8.150 nan 0.000 0.506 214 K N 0.390 120.819 120.400 0.049 0.000 2.761 214 K HA 0.209 4.528 4.320 -0.001 0.000 0.196 214 K C 0.390 176.989 176.600 -0.001 0.000 1.134 214 K CA 0.275 56.563 56.287 0.002 0.000 1.082 214 K CB -0.198 32.270 32.500 -0.054 0.000 0.768 214 K HN 0.756 nan 8.250 nan 0.000 0.475 215 G N 1.369 110.188 108.800 0.033 0.000 2.636 215 G HA2 0.005 3.964 3.960 -0.001 0.000 0.246 215 G HA3 0.005 3.964 3.960 -0.001 0.000 0.246 215 G C 0.534 175.431 174.900 -0.004 0.000 1.216 215 G CA -0.293 44.818 45.100 0.019 0.000 0.854 215 G HN 0.252 nan 8.290 nan 0.000 0.572 216 E N 0.339 120.528 120.200 -0.017 0.000 2.065 216 E HA -0.224 4.125 4.350 -0.001 0.000 0.201 216 E C 2.284 178.854 176.600 -0.050 0.000 1.016 216 E CA 1.777 58.154 56.400 -0.039 0.000 0.818 216 E CB -0.096 29.584 29.700 -0.033 0.000 0.749 216 E HN 0.665 nan 8.360 nan 0.000 0.453 217 N N 0.020 118.704 118.700 -0.027 0.000 2.188 217 N HA -0.126 4.614 4.740 -0.001 0.000 0.184 217 N C 1.907 177.350 175.510 -0.112 0.000 1.018 217 N CA 0.733 53.754 53.050 -0.048 0.000 0.858 217 N CB 0.098 38.603 38.487 0.031 0.000 0.989 217 N HN -0.061 nan 8.380 nan 0.000 0.426 218 V N 1.568 121.489 119.914 0.013 0.000 2.358 218 V HA -0.162 3.957 4.120 -0.001 0.000 0.246 218 V C 2.119 178.218 176.094 0.009 0.000 1.047 218 V CA 1.338 63.687 62.300 0.082 0.000 1.035 218 V CB -0.385 31.561 31.823 0.205 0.000 0.658 218 V HN 0.311 nan 8.190 nan 0.000 0.452 219 L N -0.313 120.898 121.223 -0.021 0.000 2.072 219 L HA -0.130 4.209 4.340 -0.001 0.000 0.205 219 L C 2.200 179.032 176.870 -0.063 0.000 1.079 219 L CA 1.783 56.601 54.840 -0.036 0.000 0.752 219 L CB -0.768 41.215 42.059 -0.127 0.000 0.906 219 L HN 0.415 nan 8.230 nan 0.000 0.436 220 N N 0.003 118.631 118.700 -0.121 0.000 2.223 220 N HA -0.143 4.596 4.740 -0.001 0.000 0.185 220 N C 1.207 176.611 175.510 -0.176 0.000 1.016 220 N CA 0.772 53.741 53.050 -0.136 0.000 0.863 220 N CB 0.050 38.458 38.487 -0.132 0.000 0.983 220 N HN 0.354 nan 8.380 nan 0.000 0.429 221 N N -0.209 118.297 118.700 -0.323 0.000 2.280 221 N HA 0.013 4.752 4.740 -0.001 0.000 0.192 221 N C -0.125 175.226 175.510 -0.265 0.000 1.109 221 N CA -0.071 52.674 53.050 -0.509 0.000 0.855 221 N CB 0.330 37.988 38.487 -1.382 0.000 0.974 221 N HN 0.107 nan 8.380 nan 0.000 0.482 225 P HA 0.293 nan 4.420 nan 0.000 0.267 225 P C -0.939 176.375 177.300 0.023 0.000 1.200 225 P CA -0.168 62.942 63.100 0.017 0.000 0.772 225 P CB 0.322 32.068 31.700 0.077 0.000 0.855 226 T N -1.013 113.551 114.554 0.017 0.000 2.729 226 T HA 0.263 4.613 4.350 -0.001 0.000 0.296 226 T C -0.102 174.612 174.700 0.023 0.000 0.928 226 T CA -0.760 61.352 62.100 0.020 0.000 1.045 226 T CB 0.392 69.268 68.868 0.013 0.000 0.902 226 T HN 0.214 nan 8.240 nan 0.000 0.500 227 D N 1.773 122.190 120.400 0.028 0.000 2.277 227 D HA 0.558 5.198 4.640 -0.001 0.000 0.250 227 D C 0.992 177.308 176.300 0.027 0.000 1.032 227 D CA -0.802 53.214 54.000 0.026 0.000 0.947 227 D CB 1.658 42.483 40.800 0.043 0.000 1.159 227 D HN 0.578 nan 8.370 nan 0.000 0.460 228 A N 1.358 124.192 122.820 0.023 0.000 2.123 228 A HA 0.202 4.522 4.320 -0.001 0.000 0.214 228 A C 0.653 178.261 177.584 0.040 0.000 1.152 228 A CA 0.841 52.893 52.037 0.024 0.000 0.728 228 A CB -0.184 18.824 19.000 0.014 0.000 0.814 228 A HN 0.391 nan 8.150 nan 0.000 0.464 229 V N -1.496 118.457 119.914 0.064 0.000 2.914 229 V HA 0.519 4.639 4.120 -0.001 0.000 0.314 229 V C -0.884 175.269 176.094 0.098 0.000 1.084 229 V CA -1.314 61.048 62.300 0.103 0.000 0.963 229 V CB 1.678 33.606 31.823 0.176 0.000 1.025 229 V HN 0.420 nan 8.190 nan 0.000 0.432 230 N N 1.810 120.544 118.700 0.056 0.000 2.524 230 N HA 0.233 4.972 4.740 -0.001 0.000 0.283 230 N C 0.019 175.450 175.510 -0.132 0.000 1.142 230 N CA -0.094 52.949 53.050 -0.012 0.000 0.984 230 N CB 0.753 39.225 38.487 -0.025 0.000 1.155 230 N HN 0.923 nan 8.380 nan 0.000 0.467 231 N N 0.203 118.834 118.700 -0.115 0.000 2.754 231 N HA -0.194 4.545 4.740 -0.001 0.000 0.248 231 N C -0.907 174.399 175.510 -0.340 0.000 1.093 231 N CA 0.590 53.522 53.050 -0.197 0.000 0.699 231 N CB -1.631 36.723 38.487 -0.222 0.000 1.016 231 N HN 0.754 nan 8.380 nan 0.000 0.552 232 H N -0.489 118.594 119.070 0.022 0.000 2.575 232 H HA 0.425 4.981 4.556 -0.001 0.000 0.256 232 H C -0.075 175.271 175.328 0.031 0.000 1.162 232 H CA -0.133 55.928 56.048 0.022 0.000 0.969 232 H CB 0.684 30.458 29.762 0.021 0.000 1.796 232 H HN 0.093 nan 8.280 nan 0.000 0.607 233 L N 1.397 122.693 121.223 0.121 0.000 2.362 233 L HA 0.566 4.906 4.340 -0.001 0.000 0.271 233 L C -0.767 176.158 176.870 0.092 0.000 1.002 233 L CA -0.870 54.040 54.840 0.117 0.000 0.818 233 L CB 2.612 44.742 42.059 0.119 0.000 1.298 233 L HN 0.129 nan 8.230 nan 0.000 0.420 234 I N 2.043 122.672 120.570 0.097 0.000 2.608 234 I HA 0.475 4.645 4.170 -0.001 0.000 0.295 234 I C -0.591 175.537 176.117 0.018 0.000 1.049 234 I CA -0.891 60.443 61.300 0.057 0.000 1.063 234 I CB 2.591 40.647 38.000 0.092 0.000 1.248 234 I HN 0.160 nan 8.210 nan 0.000 0.424 235 V N 4.674 124.525 119.914 -0.105 0.000 2.532 235 V HA 0.406 4.526 4.120 -0.001 0.000 0.295 235 V C -0.300 175.686 176.094 -0.180 0.000 1.041 235 V CA -0.494 61.646 62.300 -0.267 0.000 0.926 235 V CB 1.650 32.986 31.823 -0.812 0.000 0.992 235 V HN 0.767 nan 8.190 nan 0.000 0.457 236 Q N 3.033 122.722 119.800 -0.185 0.000 2.356 236 Q HA 0.755 5.094 4.340 -0.001 0.000 0.270 236 Q C -1.326 174.581 176.000 -0.155 0.000 1.058 236 Q CA -0.540 55.212 55.803 -0.084 0.000 0.802 236 Q CB 2.309 31.026 28.738 -0.035 0.000 1.303 236 Q HN 0.752 nan 8.270 nan 0.000 0.444 237 V N -0.102 119.775 119.914 -0.061 0.000 3.126 237 V HA 0.679 4.798 4.120 -0.001 0.000 0.314 237 V C -1.275 174.872 176.094 0.089 0.000 1.138 237 V CA -0.734 61.508 62.300 -0.096 0.000 1.034 237 V CB 2.020 33.796 31.823 -0.078 0.000 1.075 237 V HN 0.975 nan 8.190 nan 0.000 0.442 238 H N 0.291 119.392 119.070 0.051 0.000 2.621 238 H HA 0.776 5.331 4.556 -0.001 0.000 0.360 238 H C -0.792 174.569 175.328 0.056 0.000 1.163 238 H CA -0.507 55.584 56.048 0.071 0.000 1.194 238 H CB 2.016 31.863 29.762 0.142 0.000 1.649 238 H HN 0.863 nan 8.280 nan 0.000 0.532 239 S N 2.255 118.007 115.700 0.087 0.000 2.736 239 S HA 0.250 4.719 4.470 -0.001 0.000 0.285 239 S C -1.417 173.126 174.600 -0.095 0.000 1.163 239 S CA -0.580 57.658 58.200 0.062 0.000 1.025 239 S CB 0.273 63.494 63.200 0.035 0.000 1.030 239 S HN 0.599 nan 8.310 nan 0.000 0.486 240 Y N 2.207 122.700 120.300 0.322 0.000 2.734 240 Y HA 0.366 4.916 4.550 -0.001 0.000 0.278 240 Y C 0.373 176.581 175.900 0.514 0.000 1.108 240 Y CA -0.852 57.501 58.100 0.421 0.000 1.211 240 Y CB 0.407 39.105 38.460 0.397 0.000 1.182 240 Y HN 0.526 nan 8.280 nan 0.000 0.547 241 D N 1.684 122.367 120.400 0.473 0.000 2.253 241 D HA 0.225 4.865 4.640 -0.001 0.000 0.249 241 D C -2.536 173.940 176.300 0.294 0.000 1.049 241 D CA -1.435 52.802 54.000 0.394 0.000 0.929 241 D CB 1.499 42.445 40.800 0.242 0.000 1.176 241 D HN -0.013 nan 8.370 nan 0.000 0.437 242 P HA -0.043 nan 4.420 nan 0.000 0.271 242 P C 0.067 177.660 177.300 0.489 0.000 1.216 242 P CA -0.501 62.768 63.100 0.281 0.000 0.771 242 P CB 0.487 32.274 31.700 0.145 0.000 0.864 243 W N 5.568 127.018 121.300 0.250 0.000 2.385 243 W HA -0.104 4.556 4.660 -0.000 0.000 0.336 243 W C 0.773 177.414 176.519 0.204 0.000 1.351 243 W CA 0.830 58.307 57.345 0.221 0.000 1.295 243 W CB -0.232 29.298 29.460 0.118 0.000 1.239 243 W HN 0.703 nan 8.180 nan 0.000 0.565 244 N N 3.873 122.145 118.700 -0.712 0.000 2.878 244 N HA -0.349 4.391 4.740 -0.001 0.000 0.247 244 N C 1.043 176.413 175.510 -0.233 0.000 1.021 244 N CA 1.001 53.658 53.050 -0.656 0.000 0.873 244 N CB -1.609 36.538 38.487 -0.568 0.000 1.128 244 N HN 0.544 nan 8.380 nan 0.000 0.571 245 F N -0.309 119.628 119.950 -0.022 0.000 2.192 245 F HA -0.120 4.407 4.527 -0.000 0.000 0.301 245 F C 1.828 177.694 175.800 0.110 0.000 1.079 245 F CA 1.191 59.238 58.000 0.078 0.000 1.303 245 F CB -0.882 38.226 39.000 0.180 0.000 1.024 245 F HN 0.127 nan 8.300 nan 0.000 0.494 246 F N 2.030 121.443 119.950 -0.896 0.000 2.293 246 F HA -0.025 4.501 4.527 -0.002 0.000 0.300 246 F C 1.557 177.201 175.800 -0.260 0.000 1.086 246 F CA 1.698 59.332 58.000 -0.610 0.000 1.375 246 F CB -0.806 37.774 39.000 -0.700 0.000 1.045 246 F HN 0.055 nan 8.300 nan 0.000 0.516 247 N N -1.576 116.973 118.700 -0.251 0.000 2.325 247 N HA -0.012 4.727 4.740 -0.001 0.000 0.182 247 N C 1.233 176.649 175.510 -0.156 0.000 1.088 247 N CA 0.939 53.853 53.050 -0.226 0.000 0.879 247 N CB 0.216 38.617 38.487 -0.143 0.000 0.983 247 N HN 0.343 nan 8.380 nan 0.000 0.471 248 T N -3.053 111.441 114.554 -0.099 0.000 2.964 248 T HA 0.223 4.573 4.350 -0.001 0.000 0.249 248 T C 0.565 175.264 174.700 -0.003 0.000 1.000 248 T CA -0.091 61.987 62.100 -0.036 0.000 0.992 248 T CB 0.426 69.295 68.868 0.001 0.000 1.087 248 T HN -0.246 nan 8.240 nan 0.000 0.489 249 K N 1.636 122.061 120.400 0.042 0.000 2.118 249 K HA 0.508 4.827 4.320 -0.001 0.000 0.267 249 K C 0.600 177.228 176.600 0.048 0.000 0.991 249 K CA -0.227 56.110 56.287 0.083 0.000 0.916 249 K CB 1.592 34.215 32.500 0.205 0.000 1.041 249 K HN 0.035 nan 8.250 nan 0.000 0.455 250 T N 0.229 114.809 114.554 0.044 0.000 3.010 250 T HA -0.013 4.337 4.350 -0.001 0.000 0.252 250 T C 0.684 175.433 174.700 0.082 0.000 1.047 250 T CA 0.907 63.026 62.100 0.032 0.000 1.140 250 T CB 0.262 69.141 68.868 0.018 0.000 0.885 250 T HN 0.809 nan 8.240 nan 0.000 0.464 251 T N -1.750 112.870 114.554 0.109 0.000 2.901 251 T HA 0.402 4.751 4.350 -0.001 0.000 0.293 251 T C -1.328 173.505 174.700 0.222 0.000 1.084 251 T CA -0.963 61.234 62.100 0.161 0.000 1.008 251 T CB 1.582 70.517 68.868 0.113 0.000 1.170 251 T HN 0.292 nan 8.240 nan 0.000 0.509 252 W N 4.719 126.066 121.300 0.079 0.000 2.510 252 W HA 0.231 4.891 4.660 -0.001 0.000 0.388 252 W C -0.887 175.653 176.519 0.033 0.000 1.092 252 W CA -0.367 57.007 57.345 0.049 0.000 1.562 252 W CB -0.220 29.263 29.460 0.039 0.000 1.603 252 W HN 0.939 nan 8.180 nan 0.000 0.396 253 D N 1.098 121.366 120.400 -0.220 0.000 2.539 253 D HA 0.115 4.754 4.640 -0.001 0.000 0.280 253 D C 1.512 177.677 176.300 -0.226 0.000 1.208 253 D CA -0.063 53.848 54.000 -0.149 0.000 1.088 253 D CB 0.010 40.761 40.800 -0.082 0.000 1.149 253 D HN 0.151 nan 8.370 nan 0.000 0.596 254 S N -1.377 114.260 115.700 -0.104 0.000 2.382 254 S HA -0.249 4.220 4.470 -0.001 0.000 0.228 254 S C 1.674 176.215 174.600 -0.098 0.000 1.027 254 S CA 1.343 59.515 58.200 -0.047 0.000 0.991 254 S CB -0.684 62.511 63.200 -0.008 0.000 0.823 254 S HN 0.641 nan 8.310 nan 0.000 0.469 255 E N 0.564 120.680 120.200 -0.140 0.000 2.058 255 E HA -0.174 4.176 4.350 -0.001 0.000 0.194 255 E C 1.973 178.411 176.600 -0.271 0.000 0.997 255 E CA 1.686 57.994 56.400 -0.153 0.000 0.801 255 E CB -0.371 29.260 29.700 -0.116 0.000 0.746 255 E HN 0.666 nan 8.360 nan 0.000 0.450 256 C N 0.174 119.172 119.300 -0.503 0.000 2.432 256 C HA -0.121 4.338 4.460 -0.001 0.000 0.277 256 C C 2.658 177.197 174.990 -0.752 0.000 1.249 256 C CA 1.150 59.590 59.018 -0.964 0.000 1.725 256 C CB -1.408 25.118 27.740 -2.024 0.000 2.028 256 C HN 0.614 nan 8.230 nan 0.000 0.477 257 H N 1.685 120.382 119.070 -0.622 0.000 2.353 257 H HA -0.060 4.496 4.556 -0.001 0.000 0.300 257 H C 1.973 177.276 175.328 -0.042 0.000 1.090 257 H CA 1.933 57.891 56.048 -0.150 0.000 1.327 257 H CB -0.408 29.328 29.762 -0.044 0.000 1.383 257 H HN 0.349 nan 8.280 nan 0.000 0.508 258 N N -0.463 118.119 118.700 -0.196 0.000 2.223 258 N HA -0.113 4.627 4.740 -0.001 0.000 0.185 258 N C 1.776 177.204 175.510 -0.135 0.000 1.016 258 N CA 1.563 54.501 53.050 -0.187 0.000 0.863 258 N CB -0.615 37.818 38.487 -0.090 0.000 0.983 258 N HN 0.421 nan 8.380 nan 0.000 0.429 259 T N 1.915 116.395 114.554 -0.123 0.000 2.684 259 T HA -0.039 4.311 4.350 -0.001 0.000 0.267 259 T C 2.075 176.765 174.700 -0.017 0.000 1.036 259 T CA 0.761 62.822 62.100 -0.065 0.000 1.148 259 T CB -0.206 68.619 68.868 -0.072 0.000 0.863 259 T HN 0.160 nan 8.240 nan 0.000 0.436 260 L N 1.104 122.342 121.223 0.025 0.000 2.072 260 L HA -0.086 4.254 4.340 -0.001 0.000 0.205 260 L C 3.158 180.123 176.870 0.158 0.000 1.079 260 L CA 1.702 56.632 54.840 0.149 0.000 0.752 260 L CB -1.300 40.955 42.059 0.327 0.000 0.906 260 L HN 0.473 nan 8.230 nan 0.000 0.436 261 T N -2.953 111.594 114.554 -0.011 0.000 2.788 261 T HA -0.209 4.140 4.350 -0.001 0.000 0.268 261 T C 1.560 176.283 174.700 0.039 0.000 1.044 261 T CA 1.311 63.411 62.100 -0.000 0.000 1.139 261 T CB -0.312 68.460 68.868 -0.160 0.000 0.867 261 T HN 0.378 nan 8.240 nan 0.000 0.454 262 E N 0.741 120.938 120.200 -0.006 0.000 2.150 262 E HA 0.040 4.389 4.350 -0.001 0.000 0.193 262 E C 2.167 178.754 176.600 -0.022 0.000 0.985 262 E CA 0.947 57.343 56.400 -0.006 0.000 0.814 262 E CB -0.303 29.385 29.700 -0.020 0.000 0.752 262 E HN 0.563 nan 8.360 nan 0.000 0.466 263 I N 0.221 120.764 120.570 -0.043 0.000 2.202 263 I HA -0.248 3.922 4.170 -0.001 0.000 0.242 263 I C 1.904 177.885 176.117 -0.227 0.000 1.091 263 I CA 1.112 62.325 61.300 -0.145 0.000 1.368 263 I CB -0.167 37.714 38.000 -0.199 0.000 1.058 263 I HN 0.035 nan 8.210 nan 0.000 0.410 264 F N 0.650 120.503 119.950 -0.162 0.000 2.171 264 F HA -0.195 4.331 4.527 -0.001 0.000 0.300 264 F C 2.764 178.440 175.800 -0.207 0.000 1.090 264 F CA 1.333 59.150 58.000 -0.305 0.000 1.293 264 F CB -0.597 37.967 39.000 -0.727 0.000 1.013 264 F HN -0.046 nan 8.300 nan 0.000 0.486 265 S N -0.068 115.679 115.700 0.078 0.000 2.356 265 S HA -0.192 4.278 4.470 -0.001 0.000 0.223 265 S C 2.401 177.030 174.600 0.048 0.000 1.032 265 S CA 1.090 59.367 58.200 0.129 0.000 1.005 265 S CB -0.757 62.504 63.200 0.102 0.000 0.867 265 S HN 0.370 nan 8.310 nan 0.000 0.449 266 A N 1.311 124.115 122.820 -0.027 0.000 1.908 266 A HA -0.054 4.266 4.320 -0.001 0.000 0.218 266 A C 2.131 179.630 177.584 -0.143 0.000 1.181 266 A CA 1.265 53.254 52.037 -0.080 0.000 0.627 266 A CB -0.738 18.205 19.000 -0.096 0.000 0.818 266 A HN 0.454 nan 8.150 nan 0.000 0.445 267 L N -0.891 120.208 121.223 -0.206 0.000 2.056 267 L HA -0.118 4.222 4.340 -0.001 0.000 0.207 267 L C 2.784 179.558 176.870 -0.161 0.000 1.078 267 L CA 1.420 56.029 54.840 -0.385 0.000 0.749 267 L CB -0.396 41.108 42.059 -0.925 0.000 0.901 267 L HN 0.296 nan 8.230 nan 0.000 0.433 268 S N -0.638 115.142 115.700 0.132 0.000 2.423 268 S HA -0.181 4.288 4.470 -0.001 0.000 0.231 268 S C 1.938 176.656 174.600 0.196 0.000 1.014 268 S CA 1.125 59.557 58.200 0.387 0.000 0.965 268 S CB -0.064 63.454 63.200 0.529 0.000 0.785 268 S HN 0.296 nan 8.310 nan 0.000 0.495 269 K N 1.078 121.519 120.400 0.068 0.000 2.116 269 K HA -0.027 4.293 4.320 -0.001 0.000 0.203 269 K C 2.095 178.648 176.600 -0.078 0.000 1.052 269 K CA 0.995 57.287 56.287 0.008 0.000 0.952 269 K CB -0.018 32.473 32.500 -0.015 0.000 0.729 269 K HN 0.006 nan 8.250 nan 0.000 0.446 270 K N 0.079 120.347 120.400 -0.221 0.000 2.076 270 K HA -0.016 4.304 4.320 -0.001 0.000 0.204 270 K C -0.308 176.004 176.600 -0.480 0.000 1.051 270 K CA 1.025 57.026 56.287 -0.478 0.000 0.949 270 K CB 0.114 32.099 32.500 -0.860 0.000 0.726 270 K HN -0.023 nan 8.250 nan 0.000 0.443 271 F N 1.130 121.125 119.950 0.075 0.000 2.325 271 F HA 0.270 4.796 4.527 -0.001 0.000 0.369 271 F C 0.876 176.787 175.800 0.185 0.000 1.095 271 F CA -0.451 57.639 58.000 0.150 0.000 1.082 271 F CB 1.412 40.539 39.000 0.211 0.000 1.289 271 F HN 0.056 nan 8.300 nan 0.000 0.462 272 T N -4.002 110.711 114.554 0.264 0.000 2.955 272 T HA 0.012 4.362 4.350 -0.001 0.000 0.251 272 T C 1.333 176.119 174.700 0.144 0.000 1.002 272 T CA 0.781 62.990 62.100 0.182 0.000 0.970 272 T CB 0.022 68.956 68.868 0.110 0.000 1.091 272 T HN 0.457 nan 8.240 nan 0.000 0.495 273 T N -0.403 114.241 114.554 0.150 0.000 3.040 273 T HA 0.535 4.885 4.350 -0.001 0.000 0.266 273 T C 0.030 174.793 174.700 0.106 0.000 1.005 273 T CA -0.428 61.732 62.100 0.100 0.000 0.906 273 T CB -0.284 68.629 68.868 0.075 0.000 1.082 273 T HN 0.286 nan 8.240 nan 0.000 0.531 274 I N 2.752 123.425 120.570 0.172 0.000 2.498 274 I HA 0.534 4.703 4.170 -0.001 0.000 0.290 274 I C -2.619 173.589 176.117 0.152 0.000 1.032 274 I CA -2.570 58.819 61.300 0.148 0.000 1.073 274 I CB 2.481 40.594 38.000 0.189 0.000 1.251 274 I HN -0.086 nan 8.210 nan 0.000 0.426 275 P HA 0.322 nan 4.420 nan 0.000 0.279 275 P C -1.655 175.660 177.300 0.024 0.000 1.252 275 P CA -0.331 62.776 63.100 0.012 0.000 0.811 275 P CB 0.476 32.137 31.700 -0.065 0.000 1.035 276 Y N -0.043 120.254 120.300 -0.004 0.000 2.570 276 Y HA 0.816 5.365 4.550 -0.001 0.000 0.345 276 Y C -0.412 175.532 175.900 0.072 0.000 1.014 276 Y CA -1.664 56.396 58.100 -0.067 0.000 1.063 276 Y CB 1.229 39.601 38.460 -0.146 0.000 1.272 276 Y HN 0.355 nan 8.280 nan 0.000 0.477 277 I N 0.270 120.995 120.570 0.258 0.000 2.785 277 I HA 0.565 4.735 4.170 -0.001 0.000 0.302 277 I C -1.160 175.165 176.117 0.347 0.000 1.069 277 I CA -1.358 60.134 61.300 0.320 0.000 1.045 277 I CB 2.358 40.610 38.000 0.420 0.000 1.236 277 I HN 0.502 nan 8.210 nan 0.000 0.429 278 I N 4.400 125.197 120.570 0.378 0.000 2.256 278 I HA 0.202 4.371 4.170 -0.001 0.000 0.294 278 I C 1.428 177.815 176.117 0.449 0.000 1.127 278 I CA 0.052 61.551 61.300 0.332 0.000 1.247 278 I CB 0.025 38.178 38.000 0.256 0.000 1.460 278 I HN 0.998 nan 8.210 nan 0.000 0.511 279 G N 5.607 114.654 108.800 0.412 0.000 2.534 279 G HA2 -0.028 3.931 3.960 -0.001 0.000 0.217 279 G HA3 -0.028 3.931 3.960 -0.001 0.000 0.217 279 G C 0.551 175.577 174.900 0.209 0.000 1.128 279 G CA 0.166 45.456 45.100 0.317 0.000 0.784 279 G HN 0.578 nan 8.290 nan 0.000 0.542 280 E N -1.386 118.878 120.200 0.106 0.000 2.331 280 E HA 0.529 4.878 4.350 -0.001 0.000 0.275 280 E C -1.677 174.859 176.600 -0.107 0.000 0.895 280 E CA -0.927 55.417 56.400 -0.094 0.000 0.753 280 E CB 2.400 31.775 29.700 -0.541 0.000 1.216 280 E HN 0.293 nan 8.360 nan 0.000 0.434 281 Y N -0.622 119.464 120.300 -0.357 0.000 2.624 281 Y HA 0.814 5.363 4.550 -0.001 0.000 0.334 281 Y C -0.378 175.195 175.900 -0.545 0.000 1.155 281 Y CA -0.572 57.155 58.100 -0.622 0.000 1.046 281 Y CB 1.474 39.767 38.460 -0.279 0.000 1.316 281 Y HN 0.707 nan 8.280 nan 0.000 0.457 282 G N -0.195 108.407 108.800 -0.329 0.000 2.317 282 G HA2 0.363 4.323 3.960 -0.001 0.000 0.293 282 G HA3 0.363 4.323 3.960 -0.001 0.000 0.293 282 G C -0.205 174.930 174.900 0.392 0.000 1.287 282 G CA -0.276 44.789 45.100 -0.059 0.000 0.850 282 G HN 1.337 nan 8.290 nan 0.000 0.515 283 T N -2.189 112.484 114.554 0.198 0.000 3.107 283 T HA 0.196 4.546 4.350 -0.001 0.000 0.249 283 T C 0.619 175.116 174.700 -0.338 0.000 1.096 283 T CA 0.465 62.475 62.100 -0.149 0.000 1.012 283 T CB -0.361 68.156 68.868 -0.585 0.000 0.977 283 T HN 0.536 nan 8.240 nan 0.000 0.527 284 H N 1.302 120.352 119.070 -0.032 0.000 3.046 284 H HA 0.525 5.080 4.556 -0.001 0.000 0.303 284 H C 1.127 176.227 175.328 -0.380 0.000 1.002 284 H CA 0.985 56.913 56.048 -0.200 0.000 1.460 284 H CB 0.440 30.078 29.762 -0.206 0.000 1.493 284 H HN 0.474 nan 8.280 nan 0.000 0.559 285 G N 1.903 110.441 108.800 -0.437 0.000 3.302 285 G HA2 0.150 4.110 3.960 -0.001 0.000 0.170 285 G HA3 0.150 4.110 3.960 -0.001 0.000 0.170 285 G C -0.471 174.007 174.900 -0.704 0.000 1.119 285 G CA -0.745 43.796 45.100 -0.932 0.000 0.826 285 G HN 0.485 nan 8.290 nan 0.000 0.646 286 E N 0.983 120.843 120.200 -0.566 0.000 2.529 286 E HA 0.152 4.502 4.350 -0.001 0.000 0.259 286 E C 0.360 176.929 176.600 -0.052 0.000 0.966 286 E CA 0.749 57.090 56.400 -0.097 0.000 0.937 286 E CB 0.794 30.465 29.700 -0.048 0.000 0.923 286 E HN 0.460 nan 8.360 nan 0.000 0.468 287 S N 3.014 118.728 115.700 0.024 0.000 3.521 287 S HA -0.213 4.256 4.470 -0.001 0.000 0.328 287 S C 0.076 174.657 174.600 -0.032 0.000 1.165 287 S CA 0.963 59.158 58.200 -0.007 0.000 0.941 287 S CB -0.851 62.342 63.200 -0.012 0.000 0.951 287 S HN 0.728 nan 8.310 nan 0.000 0.539 288 D N -1.517 118.858 120.400 -0.042 0.000 3.059 288 D HA -0.184 4.455 4.640 -0.001 0.000 0.220 288 D C 0.131 176.409 176.300 -0.036 0.000 1.169 288 D CA 1.273 55.260 54.000 -0.022 0.000 0.902 288 D CB -1.609 39.194 40.800 0.004 0.000 1.116 288 D HN 0.739 nan 8.370 nan 0.000 0.417 289 I N 0.777 121.295 120.570 -0.087 0.000 2.683 289 I HA 0.011 4.180 4.170 -0.001 0.000 0.286 289 I C 1.190 177.173 176.117 -0.224 0.000 1.175 289 I CA 0.808 62.053 61.300 -0.092 0.000 1.429 289 I CB 0.489 38.466 38.000 -0.039 0.000 1.371 289 I HN 0.127 nan 8.210 nan 0.000 0.569 290 S N 4.877 120.379 115.700 -0.329 0.000 2.656 290 S HA 0.485 4.954 4.470 -0.001 0.000 0.273 290 S C -0.685 173.434 174.600 -0.803 0.000 1.168 290 S CA -0.994 56.734 58.200 -0.786 0.000 0.817 290 S CB 1.426 64.024 63.200 -1.003 0.000 1.146 290 S HN 0.383 nan 8.310 nan 0.000 0.475 291 V N 1.477 120.728 119.914 -1.105 0.000 2.963 291 V HA 0.632 4.751 4.120 -0.001 0.000 0.306 291 V C 0.212 176.201 176.094 -0.175 0.000 1.077 291 V CA 0.952 62.914 62.300 -0.564 0.000 1.124 291 V CB 1.268 32.875 31.823 -0.360 0.000 0.987 291 V HN 1.255 nan 8.190 nan 0.000 0.487 292 S N 4.021 119.715 115.700 -0.011 0.000 2.595 292 S HA 0.391 4.861 4.470 -0.001 0.000 0.281 292 S C 0.719 175.344 174.600 0.042 0.000 1.117 292 S CA -0.274 57.934 58.200 0.013 0.000 0.873 292 S CB 1.818 65.031 63.200 0.020 0.000 1.108 292 S HN 0.849 nan 8.310 nan 0.000 0.477 293 K N 0.925 121.345 120.400 0.034 0.000 2.173 293 K HA -0.123 4.197 4.320 -0.001 0.000 0.207 293 K C 1.336 177.960 176.600 0.040 0.000 1.046 293 K CA 2.092 58.401 56.287 0.037 0.000 0.929 293 K CB -0.364 32.152 32.500 0.027 0.000 0.720 293 K HN 0.685 nan 8.250 nan 0.000 0.453 294 S N -0.765 114.958 115.700 0.038 0.000 2.572 294 S HA 0.169 4.639 4.470 -0.001 0.000 0.228 294 S C 0.200 174.831 174.600 0.050 0.000 0.963 294 S CA -0.747 57.475 58.200 0.037 0.000 0.939 294 S CB 0.653 63.868 63.200 0.026 0.000 0.804 294 S HN 0.011 nan 8.310 nan 0.000 0.480 295 S N 3.983 119.728 115.700 0.075 0.000 2.584 295 S HA 0.352 4.822 4.470 -0.001 0.000 0.270 295 S C -2.349 172.296 174.600 0.075 0.000 1.346 295 S CA -0.643 57.620 58.200 0.105 0.000 1.018 295 S CB 0.060 63.379 63.200 0.198 0.000 0.899 295 S HN 0.303 nan 8.310 nan 0.000 0.542 296 P HA 0.126 nan 4.420 nan 0.000 0.266 296 P C 0.324 177.654 177.300 0.050 0.000 1.195 296 P CA -0.062 63.059 63.100 0.036 0.000 0.768 296 P CB 0.320 32.025 31.700 0.009 0.000 0.838 297 A N 2.901 125.747 122.820 0.043 0.000 1.958 297 A HA -0.289 4.030 4.320 -0.001 0.000 0.221 297 A C 2.119 179.739 177.584 0.059 0.000 1.178 297 A CA 2.176 54.243 52.037 0.050 0.000 0.642 297 A CB -1.248 17.775 19.000 0.039 0.000 0.816 297 A HN 0.697 nan 8.150 nan 0.000 0.453 298 E N -0.692 119.535 120.200 0.046 0.000 2.150 298 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 298 E C 1.726 178.368 176.600 0.070 0.000 0.985 298 E CA 1.138 57.568 56.400 0.049 0.000 0.814 298 E CB 0.035 29.750 29.700 0.025 0.000 0.752 298 E HN 0.379 nan 8.360 nan 0.000 0.466 299 K N 0.224 120.662 120.400 0.064 0.000 2.167 299 K HA 0.001 4.321 4.320 -0.001 0.000 0.203 299 K C 2.053 178.813 176.600 0.267 0.000 1.052 299 K CA 0.552 56.904 56.287 0.109 0.000 0.956 299 K CB -0.022 32.485 32.500 0.011 0.000 0.735 299 K HN 0.319 nan 8.250 nan 0.000 0.451 300 I N 0.893 121.575 120.570 0.188 0.000 2.315 300 I HA -0.227 3.943 4.170 -0.001 0.000 0.248 300 I C 2.286 178.493 176.117 0.150 0.000 1.117 300 I CA 0.903 62.304 61.300 0.168 0.000 1.404 300 I CB -0.138 37.927 38.000 0.109 0.000 1.071 300 I HN 0.011 nan 8.210 nan 0.000 0.419 301 K N 1.495 121.972 120.400 0.129 0.000 2.148 301 K HA -0.170 4.149 4.320 -0.001 0.000 0.204 301 K C 1.951 178.645 176.600 0.156 0.000 1.050 301 K CA 1.266 57.621 56.287 0.114 0.000 0.942 301 K CB -0.473 32.083 32.500 0.093 0.000 0.724 301 K HN 0.104 nan 8.250 nan 0.000 0.446 302 L N 0.416 121.769 121.223 0.217 0.000 2.017 302 L HA -0.034 4.306 4.340 -0.001 0.000 0.208 302 L C 2.064 179.134 176.870 0.333 0.000 1.073 302 L CA 2.262 57.294 54.840 0.320 0.000 0.745 302 L CB -1.130 41.155 42.059 0.377 0.000 0.894 302 L HN 0.209 nan 8.230 nan 0.000 0.432 303 A N -0.535 122.483 122.820 0.329 0.000 1.902 303 A HA -0.076 4.243 4.320 -0.001 0.000 0.217 303 A C 2.460 180.144 177.584 0.167 0.000 1.181 303 A CA 1.853 54.063 52.037 0.288 0.000 0.623 303 A CB -1.216 17.936 19.000 0.253 0.000 0.818 303 A HN 0.583 nan 8.150 nan 0.000 0.443 304 A N 0.089 122.977 122.820 0.112 0.000 1.908 304 A HA -0.203 4.117 4.320 -0.001 0.000 0.218 304 A C 1.766 179.338 177.584 -0.021 0.000 1.181 304 A CA 1.998 54.064 52.037 0.047 0.000 0.627 304 A CB -0.629 18.392 19.000 0.035 0.000 0.818 304 A HN 0.458 nan 8.150 nan 0.000 0.445 305 D N -0.932 119.444 120.400 -0.040 0.000 2.144 305 D HA -0.159 4.481 4.640 -0.001 0.000 0.200 305 D C 2.058 178.004 176.300 -0.590 0.000 0.978 305 D CA 1.390 55.294 54.000 -0.159 0.000 0.833 305 D CB -0.406 40.404 40.800 0.017 0.000 0.961 305 D HN 0.689 nan 8.370 nan 0.000 0.470 306 Q N 0.406 119.742 119.800 -0.773 0.000 2.061 306 Q HA -0.170 4.170 4.340 -0.001 0.000 0.204 306 Q C 1.995 177.637 176.000 -0.597 0.000 0.984 306 Q CA 1.745 56.735 55.803 -1.355 0.000 0.846 306 Q CB -0.052 28.174 28.738 -0.853 0.000 0.902 306 Q HN 0.208 nan 8.270 nan 0.000 0.421 307 A N 0.726 123.456 122.820 -0.150 0.000 1.898 307 A HA -0.044 4.276 4.320 -0.001 0.000 0.216 307 A C 2.308 179.872 177.584 -0.034 0.000 1.181 307 A CA 1.553 53.659 52.037 0.115 0.000 0.620 307 A CB -0.919 18.305 19.000 0.373 0.000 0.819 307 A HN 0.561 nan 8.150 nan 0.000 0.442 308 A N -0.113 122.657 122.820 -0.084 0.000 1.908 308 A HA -0.119 4.201 4.320 -0.001 0.000 0.218 308 A C 1.392 178.919 177.584 -0.094 0.000 1.181 308 A CA 1.708 53.699 52.037 -0.077 0.000 0.627 308 A CB -0.614 18.343 19.000 -0.072 0.000 0.818 308 A HN 0.534 nan 8.150 nan 0.000 0.445 312 K N 1.412 121.766 120.400 -0.077 0.000 2.062 312 K HA 0.116 4.435 4.320 -0.001 0.000 0.205 312 K C 1.869 178.370 176.600 -0.166 0.000 1.051 312 K CA 1.840 58.068 56.287 -0.098 0.000 0.941 312 K CB -0.430 32.026 32.500 -0.072 0.000 0.719 312 K HN 0.448 nan 8.250 nan 0.000 0.440 313 L N 0.202 121.282 121.223 -0.238 0.000 2.042 313 L HA -0.158 4.182 4.340 -0.001 0.000 0.210 313 L C 2.476 178.917 176.870 -0.716 0.000 1.076 313 L CA 1.418 55.980 54.840 -0.463 0.000 0.749 313 L CB -0.693 40.961 42.059 -0.674 0.000 0.893 313 L HN 0.279 nan 8.230 nan 0.000 0.432 314 A N -0.007 122.408 122.820 -0.676 0.000 1.902 314 A HA -0.261 4.059 4.320 -0.001 0.000 0.217 314 A C 2.413 179.921 177.584 -0.127 0.000 1.181 314 A CA 1.984 53.851 52.037 -0.285 0.000 0.623 314 A CB -0.491 18.548 19.000 0.065 0.000 0.818 314 A HN 0.333 nan 8.150 nan 0.000 0.443 315 K N -0.561 119.769 120.400 -0.117 0.000 2.063 315 K HA -0.218 4.101 4.320 -0.001 0.000 0.208 315 K C 1.074 177.513 176.600 -0.268 0.000 1.048 315 K CA 1.808 58.019 56.287 -0.127 0.000 0.928 315 K CB -0.235 32.174 32.500 -0.152 0.000 0.713 315 K HN 0.360 nan 8.250 nan 0.000 0.442 316 D N -0.394 119.840 120.400 -0.276 0.000 2.269 316 D HA -0.086 4.553 4.640 -0.001 0.000 0.208 316 D C 0.892 176.853 176.300 -0.565 0.000 0.963 316 D CA 1.072 54.840 54.000 -0.386 0.000 0.864 316 D CB -0.040 40.591 40.800 -0.281 0.000 0.936 316 D HN 0.384 nan 8.370 nan 0.000 0.505 317 H N -1.283 117.574 119.070 -0.355 0.000 2.517 317 H HA 0.172 4.727 4.556 -0.001 0.000 0.282 317 H C -0.366 174.873 175.328 -0.147 0.000 1.023 317 H CA -0.027 55.922 56.048 -0.165 0.000 1.169 317 H CB -0.295 29.514 29.762 0.077 0.000 1.454 317 H HN 0.155 nan 8.280 nan 0.000 0.556 318 H N -1.423 117.631 119.070 -0.027 0.000 2.713 318 H HA -0.193 4.363 4.556 -0.001 0.000 0.311 318 H C 0.478 175.721 175.328 -0.141 0.000 1.175 318 H CA 0.695 56.698 56.048 -0.076 0.000 1.143 318 H CB -1.361 28.357 29.762 -0.074 0.000 1.434 318 H HN 0.313 nan 8.280 nan 0.000 0.418 319 S N -0.943 114.718 115.700 -0.065 0.000 2.721 319 S HA 0.949 5.419 4.470 -0.001 0.000 0.296 319 S C -0.233 174.390 174.600 0.037 0.000 1.093 319 S CA 0.025 58.154 58.200 -0.118 0.000 0.959 319 S CB 1.712 64.837 63.200 -0.126 0.000 1.301 319 S HN 0.786 nan 8.310 nan 0.000 0.550 320 A N 0.223 123.131 122.820 0.147 0.000 2.610 320 A HA 0.724 5.044 4.320 -0.001 0.000 0.291 320 A C -0.671 177.085 177.584 0.288 0.000 1.086 320 A CA -0.217 51.942 52.037 0.204 0.000 0.677 320 A CB 1.019 20.205 19.000 0.310 0.000 1.278 320 A HN 1.252 nan 8.150 nan 0.000 0.414 321 T N -1.805 112.853 114.554 0.173 0.000 2.900 321 T HA 0.782 5.132 4.350 -0.001 0.000 0.303 321 T C -1.406 173.423 174.700 0.215 0.000 1.142 321 T CA -0.465 61.819 62.100 0.308 0.000 1.007 321 T CB 1.113 70.082 68.868 0.168 0.000 1.156 321 T HN 0.694 nan 8.240 nan 0.000 0.490 322 F N 1.657 121.876 119.950 0.449 0.000 2.499 322 F HA 0.453 4.980 4.527 -0.001 0.000 0.333 322 F C -0.456 175.467 175.800 0.205 0.000 1.138 322 F CA -1.308 56.898 58.000 0.343 0.000 0.945 322 F CB 1.455 40.578 39.000 0.205 0.000 1.181 322 F HN 0.700 nan 8.300 nan 0.000 0.435 323 Y N 4.595 124.988 120.300 0.155 0.000 2.442 323 Y HA 0.027 4.577 4.550 -0.001 0.000 0.330 323 Y C 0.305 176.156 175.900 -0.082 0.000 1.129 323 Y CA -0.480 57.453 58.100 -0.278 0.000 1.365 323 Y CB 0.604 39.072 38.460 0.014 0.000 1.233 323 Y HN 0.675 nan 8.280 nan 0.000 0.529 327 I N -1.342 119.237 120.570 0.015 0.000 2.928 327 I HA 0.347 4.517 4.170 -0.001 0.000 0.266 327 I C 0.275 176.540 176.117 0.246 0.000 1.234 327 I CA 1.134 62.385 61.300 -0.082 0.000 1.483 327 I CB 0.071 37.786 38.000 -0.475 0.000 1.097 327 I HN 0.195 nan 8.210 nan 0.000 0.455 328 F N 2.172 122.146 119.950 0.040 0.000 3.050 328 F HA 0.490 5.017 4.527 -0.001 0.000 0.382 328 F C -1.347 174.452 175.800 -0.001 0.000 1.246 328 F CA -1.618 56.326 58.000 -0.093 0.000 1.217 328 F CB 0.507 39.167 39.000 -0.566 0.000 1.795 328 F HN -0.002 nan 8.300 nan 0.000 0.622 329 D N 2.594 122.916 120.400 -0.129 0.000 2.619 329 D HA 0.615 5.254 4.640 -0.001 0.000 0.241 329 D C 0.740 176.932 176.300 -0.181 0.000 1.087 329 D CA 0.848 54.782 54.000 -0.110 0.000 0.851 329 D CB 1.989 42.794 40.800 0.009 0.000 1.474 329 D HN 0.785 nan 8.370 nan 0.000 0.478 330 G N 2.035 110.741 108.800 -0.156 0.000 2.651 330 G HA2 -0.390 3.569 3.960 -0.001 0.000 0.315 330 G HA3 -0.390 3.569 3.960 -0.001 0.000 0.315 330 G C 1.305 176.095 174.900 -0.182 0.000 1.258 330 G CA 1.137 46.159 45.100 -0.129 0.000 1.002 330 G HN 1.134 nan 8.290 nan 0.000 0.551 331 S N 0.107 115.725 115.700 -0.135 0.000 2.419 331 S HA -0.091 4.378 4.470 -0.001 0.000 0.233 331 S C 1.624 176.110 174.600 -0.191 0.000 1.016 331 S CA 2.070 60.186 58.200 -0.140 0.000 0.974 331 S CB -0.233 62.911 63.200 -0.093 0.000 0.786 331 S HN 0.596 nan 8.310 nan 0.000 0.492 332 D N 1.963 122.235 120.400 -0.212 0.000 2.218 332 D HA -0.058 4.582 4.640 -0.001 0.000 0.204 332 D C 2.120 178.157 176.300 -0.440 0.000 0.976 332 D CA 0.855 54.706 54.000 -0.250 0.000 0.853 332 D CB -0.273 40.427 40.800 -0.167 0.000 0.939 332 D HN 0.534 nan 8.370 nan 0.000 0.481 333 R N 0.641 120.753 120.500 -0.647 0.000 2.120 333 R HA -0.051 4.288 4.340 -0.001 0.000 0.234 333 R C 2.485 178.502 176.300 -0.472 0.000 1.123 333 R CA 0.767 56.295 56.100 -0.953 0.000 0.975 333 R CB -0.323 29.434 30.300 -0.905 0.000 0.866 333 R HN 0.377 nan 8.270 nan 0.000 0.446 334 I N -1.427 118.952 120.570 -0.317 0.000 3.251 334 I HA -0.051 4.118 4.170 -0.001 0.000 0.277 334 I C 1.402 177.406 176.117 -0.188 0.000 1.268 334 I CA 0.486 61.659 61.300 -0.211 0.000 1.449 334 I CB -0.056 37.851 38.000 -0.155 0.000 1.083 334 I HN -0.055 nan 8.210 nan 0.000 0.464 335 Q N 2.316 121.985 119.800 -0.218 0.000 1.993 335 Q HA 0.095 4.434 4.340 -0.001 0.000 0.202 335 Q C -1.046 174.846 176.000 -0.180 0.000 0.984 335 Q CA 1.243 56.937 55.803 -0.182 0.000 0.837 335 Q CB -1.851 26.779 28.738 -0.180 0.000 0.902 335 Q HN 0.535 nan 8.270 nan 0.000 0.423 336 P HA 0.256 nan 4.420 nan 0.000 0.287 336 P C -0.922 175.954 177.300 -0.706 0.000 1.270 336 P CA -0.320 62.487 63.100 -0.488 0.000 0.844 336 P CB 1.144 32.485 31.700 -0.598 0.000 1.068 337 Q N -0.020 119.357 119.800 -0.704 0.000 2.522 337 Q HA 0.380 4.720 4.340 -0.001 0.000 0.285 337 Q C -1.494 174.329 176.000 -0.294 0.000 0.982 337 Q CA -0.972 54.511 55.803 -0.534 0.000 0.805 337 Q CB 0.688 29.319 28.738 -0.179 0.000 1.457 337 Q HN 0.349 nan 8.270 nan 0.000 0.394 338 W N 1.164 122.496 121.300 0.054 0.000 2.210 338 W HA 0.193 4.852 4.660 -0.002 0.000 0.330 338 W C 1.046 177.581 176.519 0.025 0.000 1.334 338 W CA -0.161 57.230 57.345 0.077 0.000 1.227 338 W CB 0.991 30.491 29.460 0.067 0.000 1.178 338 W HN 0.741 nan 8.180 nan 0.000 0.560 339 S N 1.974 117.853 115.700 0.297 0.000 2.414 339 S HA 0.044 4.514 4.470 -0.001 0.000 0.227 339 S C 0.623 175.291 174.600 0.114 0.000 1.022 339 S CA 0.558 58.840 58.200 0.137 0.000 0.958 339 S CB -0.067 63.187 63.200 0.089 0.000 0.797 339 S HN 0.314 nan 8.310 nan 0.000 0.493 340 L N 1.602 122.892 121.223 0.111 0.000 2.488 340 L HA 0.317 4.657 4.340 -0.001 0.000 0.250 340 L C -2.341 174.519 176.870 -0.017 0.000 1.280 340 L CA -1.549 53.309 54.840 0.030 0.000 0.929 340 L CB 1.620 43.664 42.059 -0.025 0.000 1.200 340 L HN -0.045 nan 8.230 nan 0.000 0.495 341 P HA -0.162 nan 4.420 nan 0.000 0.218 341 P C 1.671 178.936 177.300 -0.058 0.000 1.148 341 P CA 1.379 64.493 63.100 0.023 0.000 0.822 341 P CB 0.091 31.865 31.700 0.122 0.000 0.784 342 T N -3.599 110.940 114.554 -0.025 0.000 2.904 342 T HA -0.052 4.297 4.350 -0.001 0.000 0.267 342 T C 1.804 176.472 174.700 -0.053 0.000 1.059 342 T CA 0.898 62.983 62.100 -0.024 0.000 1.137 342 T CB -1.381 67.492 68.868 0.008 0.000 0.879 342 T HN -0.108 nan 8.240 nan 0.000 0.467 343 V N 1.247 121.116 119.914 -0.076 0.000 2.379 343 V HA -0.077 4.043 4.120 -0.001 0.000 0.245 343 V C 2.915 178.913 176.094 -0.161 0.000 1.044 343 V CA 1.145 63.394 62.300 -0.086 0.000 1.036 343 V CB -0.579 31.188 31.823 -0.094 0.000 0.664 343 V HN 0.383 nan 8.190 nan 0.000 0.453 344 V N -0.135 119.599 119.914 -0.301 0.000 2.358 344 V HA -0.231 3.888 4.120 -0.001 0.000 0.246 344 V C 2.427 178.369 176.094 -0.252 0.000 1.047 344 V CA 1.891 63.938 62.300 -0.422 0.000 1.035 344 V CB -0.602 30.623 31.823 -0.996 0.000 0.658 344 V HN 0.599 nan 8.190 nan 0.000 0.452 345 E N 0.452 120.543 120.200 -0.182 0.000 2.085 345 E HA -0.125 4.225 4.350 -0.001 0.000 0.194 345 E C 1.391 177.949 176.600 -0.070 0.000 0.994 345 E CA 1.020 57.363 56.400 -0.095 0.000 0.801 345 E CB -0.234 29.435 29.700 -0.051 0.000 0.743 345 E HN 0.648 nan 8.360 nan 0.000 0.453 349 E N 1.634 121.820 120.200 -0.023 0.000 2.072 349 E HA -0.102 4.248 4.350 -0.001 0.000 0.191 349 E C 1.775 178.365 176.600 -0.017 0.000 0.985 349 E CA 1.406 57.795 56.400 -0.018 0.000 0.801 349 E CB 0.037 29.723 29.700 -0.022 0.000 0.750 349 E HN 0.359 nan 8.360 nan 0.000 0.452 350 A N -0.011 122.800 122.820 -0.014 0.000 1.933 350 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 350 A C 2.050 179.624 177.584 -0.015 0.000 1.175 350 A CA 1.397 53.422 52.037 -0.020 0.000 0.628 350 A CB -0.856 18.132 19.000 -0.020 0.000 0.814 350 A HN 0.580 nan 8.150 nan 0.000 0.444 351 Y N 1.094 121.331 120.300 -0.105 0.000 2.263 351 Y HA -0.017 4.532 4.550 -0.001 0.000 0.292 351 Y C 0.977 176.822 175.900 -0.091 0.000 1.130 351 Y CA 0.770 58.803 58.100 -0.112 0.000 1.179 351 Y CB -0.034 38.338 38.460 -0.146 0.000 0.998 351 Y HN 0.274 nan 8.280 nan 0.000 0.532 352 N N 0.000 118.684 118.700 -0.027 0.000 1.763 352 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 352 N CA 0.000 53.006 53.050 -0.073 0.000 0.885 352 N CB 0.000 38.482 38.487 -0.009 0.000 1.341 352 N HN 0.000 nan 8.380 nan 0.000 0.667