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 5apr_1_E DATA FIRST_RESID 1 DATA SEQUENCE AGVGTVPMTD YGNDIEYYGQ VTIGTPGKKF NLDFDTGSSD LWIASTLCTN DATA SEQUENCE CGSGQTKYDP NQSSTYQADG RTWSISYGDG SSASGILAKD NVNLGGLLIK DATA SEQUENCE GQTIELAKRE AASFASGPND GLLGLGFDTI TTVRGVKTPM DNLISQGLIS DATA SEQUENCE RPIFGVYLGK AKNGGGGEYI FGGYDSTKFK GSLTTVPIDN SRGWWGITVD DATA SEQUENCE RATVGTSTVA SSFDGILDTG TTLLILPNNI AASVARAYGA SDNGDGTYTI DATA SEQUENCE ScDTSAFKPL VFSINGASFQ VSPDSLVFEE FQGQcIAGFG YGNWGFAIIG DATA SEQUENCE DTFLKNNYVV FNQGVPEVQI APVAE 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.620 177.584 0.060 0.000 1.274 1 A CA 0.000 52.071 52.037 0.057 0.000 0.836 1 A CB 0.000 19.044 19.000 0.073 0.000 0.831 2 G N -0.463 108.375 108.800 0.063 0.000 2.712 2 G HA2 0.490 4.450 3.960 0.000 0.000 0.258 2 G HA3 0.490 4.450 3.960 0.000 0.000 0.258 2 G C 0.161 175.110 174.900 0.081 0.000 1.241 2 G CA 0.122 45.260 45.100 0.062 0.000 0.923 2 G HN 1.448 nan 8.290 nan 0.000 0.548 3 V N 0.850 120.810 119.914 0.077 0.000 2.585 3 V HA 0.416 4.536 4.120 0.000 0.000 0.296 3 V C 1.627 177.800 176.094 0.132 0.000 1.035 3 V CA 1.382 63.736 62.300 0.090 0.000 1.084 3 V CB 0.375 32.241 31.823 0.071 0.000 0.953 3 V HN 1.823 nan 8.190 nan 0.000 0.483 4 G N 3.765 112.662 108.800 0.162 0.000 2.155 4 G HA2 -0.246 3.714 3.960 0.000 0.000 0.257 4 G HA3 -0.246 3.714 3.960 0.000 0.000 0.257 4 G C 0.302 175.405 174.900 0.339 0.000 0.983 4 G CA 0.299 45.558 45.100 0.264 0.000 0.676 4 G HN 0.758 nan 8.290 nan 0.000 0.528 5 T N 0.524 115.220 114.554 0.237 0.000 2.771 5 T HA 0.534 4.884 4.350 0.000 0.000 0.291 5 T C 0.050 174.887 174.700 0.227 0.000 0.954 5 T CA -0.232 62.001 62.100 0.222 0.000 1.045 5 T CB 2.278 71.235 68.868 0.149 0.000 0.917 5 T HN 0.458 nan 8.240 nan 0.000 0.484 6 V N 7.233 127.305 119.914 0.264 0.000 2.349 6 V HA 0.331 4.451 4.120 0.000 0.000 0.284 6 V C -2.353 173.815 176.094 0.123 0.000 1.014 6 V CA -2.222 60.204 62.300 0.209 0.000 0.826 6 V CB 1.340 33.352 31.823 0.314 0.000 1.009 6 V HN 0.669 nan 8.190 nan 0.000 0.431 7 P HA 0.311 nan 4.420 nan 0.000 0.271 7 P C -0.524 176.764 177.300 -0.020 0.000 1.216 7 P CA -0.095 63.038 63.100 0.055 0.000 0.776 7 P CB 0.498 32.227 31.700 0.050 0.000 0.881 8 M N 1.237 120.824 119.600 -0.021 0.000 2.644 8 M HA 0.408 4.888 4.480 0.000 0.000 0.316 8 M C 0.041 176.262 176.300 -0.132 0.000 1.200 8 M CA -0.305 54.928 55.300 -0.111 0.000 0.944 8 M CB 1.270 33.853 32.600 -0.029 0.000 1.691 8 M HN 0.129 nan 8.290 nan 0.000 0.471 9 T N 0.819 115.170 114.554 -0.340 0.000 2.797 9 T HA 0.271 4.621 4.350 0.000 0.000 0.279 9 T C -0.709 173.739 174.700 -0.420 0.000 0.991 9 T CA -0.538 61.290 62.100 -0.452 0.000 0.979 9 T CB 1.223 69.595 68.868 -0.826 0.000 0.943 9 T HN 0.442 nan 8.240 nan 0.000 0.444 10 D N 2.150 122.402 120.400 -0.247 0.000 2.313 10 D HA 0.104 4.744 4.640 0.000 0.000 0.239 10 D C -0.899 175.265 176.300 -0.227 0.000 1.142 10 D CA -0.443 53.331 54.000 -0.378 0.000 0.847 10 D CB 0.364 41.039 40.800 -0.208 0.000 1.082 10 D HN 0.525 nan 8.370 nan 0.000 0.480 11 Y N 4.550 124.653 120.300 -0.329 0.000 2.336 11 Y HA 0.413 4.963 4.550 -0.000 0.000 0.335 11 Y C 1.193 177.033 175.900 -0.099 0.000 1.046 11 Y CA 0.767 58.808 58.100 -0.100 0.000 1.198 11 Y CB 0.587 39.083 38.460 0.059 0.000 1.182 11 Y HN 0.691 nan 8.280 nan 0.000 0.502 12 G N 4.865 113.259 108.800 -0.677 0.000 2.582 12 G HA2 -0.404 3.556 3.960 0.000 0.000 0.288 12 G HA3 -0.404 3.556 3.960 0.000 0.000 0.288 12 G C -0.273 174.462 174.900 -0.274 0.000 1.247 12 G CA 0.418 45.194 45.100 -0.540 0.000 0.972 12 G HN 0.885 nan 8.290 nan 0.000 0.557 13 N N 2.466 121.035 118.700 -0.218 0.000 3.303 13 N HA 0.383 5.123 4.740 0.000 0.000 0.304 13 N C -0.529 174.996 175.510 0.023 0.000 1.302 13 N CA 0.343 53.317 53.050 -0.127 0.000 1.213 13 N CB 0.079 38.428 38.487 -0.230 0.000 1.481 13 N HN 0.524 nan 8.380 nan 0.000 0.546 14 D N -0.142 120.233 120.400 -0.042 0.000 2.746 14 D HA -0.204 4.436 4.640 0.000 0.000 0.236 14 D C 0.847 177.190 176.300 0.072 0.000 1.129 14 D CA 0.538 54.523 54.000 -0.024 0.000 0.691 14 D CB -1.305 39.596 40.800 0.167 0.000 1.077 14 D HN 0.526 nan 8.370 nan 0.000 0.432 15 I N 0.114 120.709 120.570 0.043 0.000 2.277 15 I HA -0.142 4.028 4.170 0.000 0.000 0.243 15 I C 1.313 177.490 176.117 0.100 0.000 1.094 15 I CA 1.328 62.728 61.300 0.167 0.000 1.393 15 I CB 0.066 38.208 38.000 0.235 0.000 1.078 15 I HN 0.247 nan 8.210 nan 0.000 0.417 16 E N -1.220 118.976 120.200 -0.008 0.000 2.429 16 E HA 0.374 4.724 4.350 0.000 0.000 0.280 16 E C -1.701 174.755 176.600 -0.240 0.000 1.068 16 E CA -0.850 55.577 56.400 0.044 0.000 0.837 16 E CB 1.058 30.853 29.700 0.159 0.000 1.357 16 E HN -0.048 nan 8.360 nan 0.000 0.455 17 Y N 0.297 120.667 120.300 0.117 0.000 2.361 17 Y HA 0.484 5.034 4.550 0.000 0.000 0.337 17 Y C -0.985 174.922 175.900 0.013 0.000 0.965 17 Y CA -0.903 57.202 58.100 0.009 0.000 1.091 17 Y CB 1.549 40.005 38.460 -0.008 0.000 1.182 17 Y HN 0.590 nan 8.280 nan 0.000 0.450 18 Y N -0.018 120.286 120.300 0.007 0.000 2.536 18 Y HA 1.030 5.580 4.550 0.000 0.000 0.347 18 Y C -0.281 175.479 175.900 -0.235 0.000 1.000 18 Y CA -1.920 56.113 58.100 -0.111 0.000 1.051 18 Y CB 1.747 40.173 38.460 -0.056 0.000 1.259 18 Y HN 0.703 nan 8.280 nan 0.000 0.468 19 G N 1.238 109.930 108.800 -0.180 0.000 2.574 19 G HA2 0.450 4.410 3.960 0.000 0.000 0.299 19 G HA3 0.450 4.410 3.960 0.000 0.000 0.299 19 G C -1.813 173.146 174.900 0.099 0.000 1.298 19 G CA -1.289 43.673 45.100 -0.229 0.000 0.952 19 G HN 0.645 nan 8.290 nan 0.000 0.477 20 Q N -0.220 119.646 119.800 0.110 0.000 2.286 20 Q HA 0.485 4.825 4.340 0.000 0.000 0.257 20 Q C -0.729 175.373 176.000 0.170 0.000 0.941 20 Q CA -0.238 55.652 55.803 0.144 0.000 0.912 20 Q CB 2.265 31.062 28.738 0.099 0.000 1.192 20 Q HN 0.233 nan 8.270 nan 0.000 0.410 21 V N 1.960 121.983 119.914 0.181 0.000 2.709 21 V HA 0.321 4.441 4.120 0.000 0.000 0.308 21 V C -0.290 175.918 176.094 0.190 0.000 1.062 21 V CA -0.750 61.640 62.300 0.150 0.000 0.901 21 V CB 2.350 34.229 31.823 0.093 0.000 1.003 21 V HN 0.734 nan 8.190 nan 0.000 0.425 22 T N 5.945 120.582 114.554 0.137 0.000 2.767 22 T HA 0.696 5.046 4.350 0.000 0.000 0.284 22 T C -0.347 174.460 174.700 0.178 0.000 0.973 22 T CA -0.021 62.178 62.100 0.167 0.000 0.996 22 T CB 0.464 69.389 68.868 0.094 0.000 0.927 22 T HN 0.402 nan 8.240 nan 0.000 0.456 23 I N 2.455 123.213 120.570 0.313 0.000 2.498 23 I HA 0.675 4.845 4.170 0.000 0.000 0.290 23 I C 0.680 176.991 176.117 0.323 0.000 1.032 23 I CA -0.510 60.926 61.300 0.226 0.000 1.073 23 I CB 1.825 39.845 38.000 0.032 0.000 1.251 23 I HN 0.892 nan 8.210 nan 0.000 0.426 24 G N 3.892 112.833 108.800 0.235 0.000 2.655 24 G HA2 -0.085 3.875 3.960 0.000 0.000 0.680 24 G HA3 -0.085 3.875 3.960 0.000 0.000 0.680 24 G C -0.752 174.234 174.900 0.143 0.000 1.302 24 G CA -0.894 44.354 45.100 0.247 0.000 0.872 24 G HN 0.601 nan 8.290 nan 0.000 0.540 25 T N 2.193 116.816 114.554 0.115 0.000 2.890 25 T HA 0.626 4.976 4.350 0.000 0.000 0.295 25 T C -1.213 173.518 174.700 0.050 0.000 0.993 25 T CA -0.412 61.731 62.100 0.072 0.000 0.979 25 T CB 2.745 71.650 68.868 0.061 0.000 0.967 25 T HN 0.537 nan 8.240 nan 0.000 0.441 26 P HA 0.117 nan 4.420 nan 0.000 0.223 26 P C 0.702 178.033 177.300 0.051 0.000 1.151 26 P CA 0.698 63.819 63.100 0.036 0.000 0.787 26 P CB 0.038 31.750 31.700 0.020 0.000 0.788 27 G N -0.209 108.631 108.800 0.067 0.000 2.697 27 G HA2 -0.069 3.891 3.960 0.000 0.000 0.686 27 G HA3 -0.069 3.891 3.960 0.000 0.000 0.686 27 G C -1.278 173.659 174.900 0.062 0.000 1.179 27 G CA -0.862 44.301 45.100 0.104 0.000 0.765 27 G HN 0.175 nan 8.290 nan 0.000 0.649 28 K N 0.594 121.049 120.400 0.092 0.000 2.328 28 K HA 0.492 4.812 4.320 0.000 0.000 0.246 28 K C -0.092 176.406 176.600 -0.171 0.000 0.955 28 K CA -0.957 55.266 56.287 -0.107 0.000 0.817 28 K CB 2.224 34.554 32.500 -0.283 0.000 1.208 28 K HN 0.459 nan 8.250 nan 0.000 0.432 29 K N 2.072 122.284 120.400 -0.313 0.000 2.201 29 K HA 0.367 4.687 4.320 0.000 0.000 0.278 29 K C -0.920 175.402 176.600 -0.462 0.000 1.027 29 K CA -0.327 55.842 56.287 -0.197 0.000 0.909 29 K CB 0.625 33.070 32.500 -0.092 0.000 1.062 29 K HN 0.280 nan 8.250 nan 0.000 0.465 30 F N 0.903 120.861 119.950 0.014 0.000 2.546 30 F HA 0.301 4.827 4.527 -0.000 0.000 0.320 30 F C 0.329 176.124 175.800 -0.010 0.000 1.076 30 F CA -1.170 56.821 58.000 -0.015 0.000 0.928 30 F CB 1.393 40.373 39.000 -0.034 0.000 1.189 30 F HN 0.327 nan 8.300 nan 0.000 0.465 31 N N 3.634 122.397 118.700 0.105 0.000 2.439 31 N HA 0.451 5.191 4.740 0.000 0.000 0.249 31 N C -1.070 174.442 175.510 0.002 0.000 1.003 31 N CA -0.144 52.929 53.050 0.039 0.000 0.942 31 N CB 0.996 39.343 38.487 -0.233 0.000 1.115 31 N HN 0.469 nan 8.380 nan 0.000 0.505 32 L N 0.580 121.875 121.223 0.120 0.000 2.334 32 L HA 0.389 4.729 4.340 0.000 0.000 0.273 32 L C 0.340 177.330 176.870 0.201 0.000 1.013 32 L CA -1.120 53.752 54.840 0.054 0.000 0.816 32 L CB 1.604 43.675 42.059 0.019 0.000 1.278 32 L HN 0.263 nan 8.230 nan 0.000 0.431 33 D N 1.624 122.071 120.400 0.079 0.000 2.343 33 D HA 0.152 4.792 4.640 0.000 0.000 0.255 33 D C -0.883 175.562 176.300 0.242 0.000 1.187 33 D CA -0.050 54.041 54.000 0.152 0.000 0.875 33 D CB 0.542 41.375 40.800 0.054 0.000 1.136 33 D HN 0.015 nan 8.370 nan 0.000 0.469 34 F N 2.856 122.743 119.950 -0.105 0.000 2.413 34 F HA 0.206 4.733 4.527 -0.000 0.000 0.359 34 F C 0.652 176.411 175.800 -0.068 0.000 1.122 34 F CA -0.941 56.923 58.000 -0.226 0.000 1.160 34 F CB 0.517 39.128 39.000 -0.648 0.000 1.146 34 F HN 0.212 nan 8.300 nan 0.000 0.514 35 D N 1.909 122.339 120.400 0.050 0.000 2.453 35 D HA 0.142 4.782 4.640 0.000 0.000 0.238 35 D C 1.010 177.359 176.300 0.083 0.000 1.088 35 D CA -0.253 53.796 54.000 0.081 0.000 0.854 35 D CB 1.104 41.945 40.800 0.067 0.000 1.076 35 D HN 0.521 nan 8.370 nan 0.000 0.533 36 T N -0.116 114.495 114.554 0.094 0.000 3.113 36 T HA 0.072 4.422 4.350 0.000 0.000 0.263 36 T C 1.597 176.504 174.700 0.346 0.000 1.143 36 T CA 0.447 62.630 62.100 0.137 0.000 1.090 36 T CB 0.100 68.885 68.868 -0.138 0.000 0.922 36 T HN 0.305 nan 8.240 nan 0.000 0.521 37 G N 0.879 109.855 108.800 0.294 0.000 3.042 37 G HA2 0.402 4.362 3.960 0.000 0.000 0.212 37 G HA3 0.402 4.362 3.960 0.000 0.000 0.212 37 G C 0.342 175.536 174.900 0.491 0.000 1.166 37 G CA 0.149 45.480 45.100 0.385 0.000 0.767 37 G HN 0.811 nan 8.290 nan 0.000 0.546 38 S N -1.861 114.059 115.700 0.367 0.000 2.625 38 S HA 0.625 5.095 4.470 0.000 0.000 0.271 38 S C -0.278 174.436 174.600 0.191 0.000 1.161 38 S CA -0.337 58.061 58.200 0.330 0.000 0.820 38 S CB 1.844 65.318 63.200 0.457 0.000 1.137 38 S HN -0.020 nan 8.310 nan 0.000 0.470 39 S N 0.314 116.090 115.700 0.127 0.000 2.941 39 S HA 0.395 4.865 4.470 0.000 0.000 0.251 39 S C -1.431 173.158 174.600 -0.018 0.000 1.029 39 S CA -0.497 57.723 58.200 0.033 0.000 1.062 39 S CB -0.129 63.080 63.200 0.016 0.000 0.977 39 S HN 0.698 nan 8.310 nan 0.000 0.552 40 D N 1.646 122.052 120.400 0.010 0.000 2.256 40 D HA 0.376 5.016 4.640 0.000 0.000 0.246 40 D C -0.853 175.382 176.300 -0.109 0.000 1.042 40 D CA -0.339 53.624 54.000 -0.061 0.000 0.841 40 D CB 1.393 42.170 40.800 -0.038 0.000 1.223 40 D HN 0.122 nan 8.370 nan 0.000 0.470 41 L N 4.656 125.748 121.223 -0.218 0.000 2.264 41 L HA 0.465 4.805 4.340 0.000 0.000 0.287 41 L C -1.138 175.550 176.870 -0.304 0.000 1.039 41 L CA -0.591 54.074 54.840 -0.290 0.000 0.829 41 L CB 0.125 41.998 42.059 -0.309 0.000 1.211 41 L HN 0.483 nan 8.230 nan 0.000 0.427 42 W N 7.096 128.144 121.300 -0.419 0.000 2.864 42 W HA 0.718 5.378 4.660 0.000 0.000 0.343 42 W C -1.590 174.743 176.519 -0.311 0.000 1.109 42 W CA -1.160 55.898 57.345 -0.478 0.000 1.192 42 W CB 1.291 30.367 29.460 -0.640 0.000 1.426 42 W HN 0.365 nan 8.180 nan 0.000 0.529 43 I N 0.428 121.029 120.570 0.052 0.000 2.802 43 I HA 0.729 4.899 4.170 0.000 0.000 0.298 43 I C -0.103 176.161 176.117 0.245 0.000 1.176 43 I CA -1.273 59.980 61.300 -0.080 0.000 1.025 43 I CB 1.622 39.366 38.000 -0.427 0.000 1.243 43 I HN 0.586 nan 8.210 nan 0.000 0.424 44 A N 3.459 126.424 122.820 0.243 0.000 2.531 44 A HA 0.551 4.871 4.320 0.000 0.000 0.236 44 A C 0.380 178.111 177.584 0.245 0.000 1.062 44 A CA 0.620 52.831 52.037 0.290 0.000 0.760 44 A CB -0.130 19.013 19.000 0.238 0.000 0.995 44 A HN 1.119 nan 8.150 nan 0.000 0.501 45 S N -0.368 115.466 115.700 0.224 0.000 2.685 45 S HA 0.565 5.035 4.470 0.000 0.000 0.282 45 S C 0.573 175.259 174.600 0.145 0.000 1.159 45 S CA 0.157 58.489 58.200 0.221 0.000 0.833 45 S CB 0.943 64.290 63.200 0.244 0.000 1.151 45 S HN 1.438 nan 8.310 nan 0.000 0.485 46 T N -0.646 113.968 114.554 0.100 0.000 3.163 46 T HA 0.178 4.528 4.350 0.000 0.000 0.260 46 T C 1.276 176.000 174.700 0.041 0.000 1.156 46 T CA 0.482 62.612 62.100 0.049 0.000 1.072 46 T CB -0.832 68.038 68.868 0.003 0.000 0.937 46 T HN 0.517 nan 8.240 nan 0.000 0.528 47 L N 0.151 121.410 121.223 0.060 0.000 2.529 47 L HA 0.311 4.651 4.340 0.000 0.000 0.223 47 L C 1.629 178.524 176.870 0.041 0.000 1.113 47 L CA -0.478 54.389 54.840 0.046 0.000 0.861 47 L CB -0.159 41.937 42.059 0.062 0.000 1.012 47 L HN 0.365 nan 8.230 nan 0.000 0.461 48 C N 1.279 120.614 119.300 0.059 0.000 2.629 48 C HA 0.144 4.604 4.460 0.000 0.000 0.410 48 C C 2.009 177.021 174.990 0.036 0.000 1.339 48 C CA 0.277 59.326 59.018 0.052 0.000 1.810 48 C CB 0.163 27.957 27.740 0.089 0.000 2.549 48 C HN 0.548 nan 8.230 nan 0.000 0.589 49 T N 0.687 115.252 114.554 0.019 0.000 3.069 49 T HA 0.110 4.460 4.350 0.000 0.000 0.252 49 T C 0.517 175.229 174.700 0.020 0.000 1.053 49 T CA 0.264 62.373 62.100 0.015 0.000 0.964 49 T CB -0.307 68.562 68.868 0.002 0.000 1.005 49 T HN 0.843 nan 8.240 nan 0.000 0.532 50 N N -0.297 118.421 118.700 0.030 0.000 2.475 50 N HA 0.206 4.946 4.740 0.000 0.000 0.272 50 N C -0.669 174.880 175.510 0.064 0.000 1.482 50 N CA -0.556 52.517 53.050 0.038 0.000 0.863 50 N CB -0.807 37.696 38.487 0.028 0.000 1.400 50 N HN 0.234 nan 8.380 nan 0.000 0.489 51 C N 0.445 119.789 119.300 0.074 0.000 2.443 51 C HA 0.820 5.280 4.460 0.000 0.000 0.369 51 C C 1.532 176.574 174.990 0.087 0.000 1.241 51 C CA -0.368 58.712 59.018 0.104 0.000 2.413 51 C CB 0.542 28.355 27.740 0.122 0.000 2.451 51 C HN 0.532 nan 8.230 nan 0.000 0.595 52 G N 1.386 110.244 108.800 0.096 0.000 2.398 52 G HA2 0.298 4.258 3.960 0.000 0.000 0.246 52 G HA3 0.298 4.258 3.960 0.000 0.000 0.246 52 G C 0.935 175.867 174.900 0.054 0.000 1.289 52 G CA 0.412 45.554 45.100 0.070 0.000 0.869 52 G HN 1.027 nan 8.290 nan 0.000 0.543 53 S N 1.479 117.203 115.700 0.039 0.000 2.447 53 S HA -0.055 4.415 4.470 0.000 0.000 0.233 53 S C 2.194 176.807 174.600 0.022 0.000 1.006 53 S CA 1.037 59.254 58.200 0.029 0.000 0.957 53 S CB 0.032 63.246 63.200 0.023 0.000 0.773 53 S HN 0.776 nan 8.310 nan 0.000 0.507 54 G N 0.454 109.266 108.800 0.020 0.000 2.623 54 G HA2 0.119 4.079 3.960 0.000 0.000 0.214 54 G HA3 0.119 4.079 3.960 0.000 0.000 0.214 54 G C 0.564 175.463 174.900 -0.000 0.000 1.138 54 G CA -0.348 44.755 45.100 0.006 0.000 0.794 54 G HN 0.526 nan 8.290 nan 0.000 0.535 55 Q N 0.667 120.479 119.800 0.020 0.000 2.373 55 Q HA 0.293 4.633 4.340 0.000 0.000 0.255 55 Q C -0.394 175.629 176.000 0.038 0.000 0.980 55 Q CA 0.053 55.873 55.803 0.028 0.000 0.882 55 Q CB 0.817 29.597 28.738 0.071 0.000 1.249 55 Q HN 0.027 nan 8.270 nan 0.000 0.438 56 T N 3.167 117.742 114.554 0.036 0.000 2.832 56 T HA 0.217 4.567 4.350 0.000 0.000 0.296 56 T C -0.321 174.501 174.700 0.204 0.000 0.968 56 T CA -0.354 61.754 62.100 0.013 0.000 1.107 56 T CB 0.403 69.157 68.868 -0.189 0.000 0.916 56 T HN 0.273 nan 8.240 nan 0.000 0.517 57 K N 2.483 123.004 120.400 0.202 0.000 2.206 57 K HA 0.286 4.606 4.320 0.000 0.000 0.264 57 K C -0.756 176.091 176.600 0.411 0.000 0.967 57 K CA -0.821 55.648 56.287 0.304 0.000 0.844 57 K CB 1.560 34.158 32.500 0.164 0.000 1.099 57 K HN 0.617 nan 8.250 nan 0.000 0.441 58 Y N 2.289 122.805 120.300 0.360 0.000 2.425 58 Y HA -0.004 4.546 4.550 0.000 0.000 0.331 58 Y C -0.240 175.725 175.900 0.109 0.000 1.157 58 Y CA 0.223 58.488 58.100 0.275 0.000 1.372 58 Y CB 0.678 39.125 38.460 -0.022 0.000 1.253 58 Y HN 0.518 nan 8.280 nan 0.000 0.536 59 D N 8.389 128.495 120.400 -0.491 0.000 2.453 59 D HA 0.301 4.941 4.640 0.000 0.000 0.238 59 D C -2.137 173.698 176.300 -0.775 0.000 1.088 59 D CA -2.611 51.124 54.000 -0.442 0.000 0.854 59 D CB 1.890 42.549 40.800 -0.236 0.000 1.076 59 D HN 0.313 nan 8.370 nan 0.000 0.533 60 P HA -0.126 nan 4.420 nan 0.000 0.216 60 P C 0.857 177.836 177.300 -0.534 0.000 1.150 60 P CA 0.874 63.455 63.100 -0.865 0.000 0.843 60 P CB 0.351 31.316 31.700 -1.225 0.000 0.787 61 N N -0.598 117.889 118.700 -0.356 0.000 2.364 61 N HA -0.127 4.613 4.740 0.000 0.000 0.183 61 N C 1.368 176.793 175.510 -0.142 0.000 1.022 61 N CA 0.955 53.893 53.050 -0.188 0.000 0.883 61 N CB -0.552 37.856 38.487 -0.133 0.000 0.965 61 N HN 0.423 nan 8.380 nan 0.000 0.438 62 Q N -0.569 119.116 119.800 -0.191 0.000 2.280 62 Q HA 0.175 4.515 4.340 0.000 0.000 0.201 62 Q C -0.195 175.748 176.000 -0.097 0.000 0.890 62 Q CA -0.057 55.669 55.803 -0.128 0.000 0.947 62 Q CB 0.589 29.249 28.738 -0.129 0.000 1.081 62 Q HN -0.002 nan 8.270 nan 0.000 0.502 63 S N 0.421 116.065 115.700 -0.093 0.000 2.498 63 S HA 0.196 4.666 4.470 0.000 0.000 0.317 63 S C 0.802 175.447 174.600 0.075 0.000 1.090 63 S CA -0.579 57.632 58.200 0.018 0.000 1.089 63 S CB 1.226 64.480 63.200 0.090 0.000 0.997 63 S HN 0.279 nan 8.310 nan 0.000 0.470 64 S N 2.731 118.472 115.700 0.068 0.000 2.607 64 S HA -0.032 4.438 4.470 0.000 0.000 0.224 64 S C 1.179 175.834 174.600 0.092 0.000 0.969 64 S CA 0.807 59.049 58.200 0.071 0.000 0.927 64 S CB -0.555 62.672 63.200 0.045 0.000 0.772 64 S HN 0.839 nan 8.310 nan 0.000 0.533 65 T N -2.210 112.416 114.554 0.120 0.000 3.129 65 T HA 0.269 4.619 4.350 0.000 0.000 0.267 65 T C 0.062 174.853 174.700 0.151 0.000 1.018 65 T CA -0.720 61.444 62.100 0.106 0.000 0.903 65 T CB -0.742 68.173 68.868 0.078 0.000 1.067 65 T HN 0.465 nan 8.240 nan 0.000 0.549 66 Y N 2.715 123.066 120.300 0.085 0.000 2.497 66 Y HA 0.425 4.975 4.550 -0.000 0.000 0.334 66 Y C 0.067 176.006 175.900 0.066 0.000 1.199 66 Y CA -0.474 57.696 58.100 0.116 0.000 1.425 66 Y CB 0.669 39.215 38.460 0.143 0.000 1.291 66 Y HN 0.149 nan 8.280 nan 0.000 0.562 67 Q N 5.315 124.741 119.800 -0.623 0.000 2.292 67 Q HA 0.596 4.936 4.340 0.000 0.000 0.270 67 Q C -1.348 174.165 176.000 -0.812 0.000 1.024 67 Q CA -0.587 54.889 55.803 -0.545 0.000 0.768 67 Q CB 1.530 30.124 28.738 -0.240 0.000 1.250 67 Q HN 0.910 nan 8.270 nan 0.000 0.447 68 A N 3.286 125.691 122.820 -0.692 0.000 2.448 68 A HA 0.470 4.790 4.320 0.000 0.000 0.239 68 A C -0.373 177.100 177.584 -0.185 0.000 1.080 68 A CA 0.249 52.064 52.037 -0.371 0.000 0.779 68 A CB 0.312 19.262 19.000 -0.084 0.000 1.026 68 A HN 0.792 nan 8.150 nan 0.000 0.499 69 D N 0.157 120.508 120.400 -0.081 0.000 2.934 69 D HA 0.411 5.051 4.640 0.000 0.000 0.230 69 D C 0.658 176.962 176.300 0.007 0.000 1.204 69 D CA 0.205 54.181 54.000 -0.039 0.000 0.873 69 D CB 1.821 42.595 40.800 -0.044 0.000 1.645 69 D HN 0.490 nan 8.370 nan 0.000 0.502 70 G N 2.318 111.121 108.800 0.004 0.000 2.920 70 G HA2 0.025 3.985 3.960 0.000 0.000 0.208 70 G HA3 0.025 3.985 3.960 0.000 0.000 0.208 70 G C 0.671 175.586 174.900 0.025 0.000 1.159 70 G CA -0.005 45.105 45.100 0.016 0.000 0.784 70 G HN 0.290 nan 8.290 nan 0.000 0.535 71 R N 0.181 120.702 120.500 0.034 0.000 2.500 71 R HA 0.534 4.874 4.340 0.000 0.000 0.277 71 R C 0.216 176.569 176.300 0.088 0.000 1.026 71 R CA -0.239 55.889 56.100 0.048 0.000 1.058 71 R CB 1.028 31.354 30.300 0.044 0.000 1.078 71 R HN 0.187 nan 8.270 nan 0.000 0.509 72 T N -1.735 112.864 114.554 0.074 0.000 2.949 72 T HA 0.671 5.021 4.350 0.000 0.000 0.287 72 T C -0.612 174.172 174.700 0.139 0.000 1.034 72 T CA -0.914 61.224 62.100 0.063 0.000 1.018 72 T CB 1.431 70.270 68.868 -0.048 0.000 1.135 72 T HN 0.743 nan 8.240 nan 0.000 0.532 73 W N -0.531 120.730 121.300 -0.065 0.000 3.118 73 W HA 0.746 5.406 4.660 0.000 0.000 0.328 73 W C -1.722 174.729 176.519 -0.114 0.000 1.239 73 W CA -1.184 56.111 57.345 -0.083 0.000 1.176 73 W CB 1.022 30.433 29.460 -0.082 0.000 1.433 73 W HN 0.911 nan 8.180 nan 0.000 0.562 74 S N 1.814 117.486 115.700 -0.046 0.000 2.543 74 S HA 0.712 5.182 4.470 0.000 0.000 0.271 74 S C -1.870 172.710 174.600 -0.032 0.000 1.148 74 S CA -0.560 57.483 58.200 -0.262 0.000 0.914 74 S CB 1.600 64.662 63.200 -0.229 0.000 1.096 74 S HN 0.576 nan 8.310 nan 0.000 0.471 75 I N 2.786 123.298 120.570 -0.096 0.000 2.769 75 I HA 0.735 4.905 4.170 0.000 0.000 0.298 75 I C -1.064 174.917 176.117 -0.226 0.000 1.128 75 I CA -0.213 61.003 61.300 -0.141 0.000 1.031 75 I CB 2.241 40.148 38.000 -0.155 0.000 1.235 75 I HN 0.621 nan 8.210 nan 0.000 0.423 76 S N 5.049 120.597 115.700 -0.253 0.000 2.736 76 S HA 0.556 5.026 4.470 0.000 0.000 0.285 76 S C -1.387 173.148 174.600 -0.108 0.000 1.163 76 S CA -0.351 57.783 58.200 -0.110 0.000 1.025 76 S CB 0.550 63.741 63.200 -0.015 0.000 1.030 76 S HN 0.457 nan 8.310 nan 0.000 0.486 77 Y N 2.292 122.724 120.300 0.220 0.000 2.354 77 Y HA 0.422 4.972 4.550 -0.000 0.000 0.322 77 Y C 1.894 177.921 175.900 0.211 0.000 1.253 77 Y CA 0.108 58.353 58.100 0.242 0.000 1.272 77 Y CB 0.672 39.307 38.460 0.293 0.000 1.255 77 Y HN 0.762 nan 8.280 nan 0.000 0.500 78 G N 0.667 109.717 108.800 0.416 0.000 2.556 78 G HA2 -0.364 3.596 3.960 0.000 0.000 0.220 78 G HA3 -0.364 3.596 3.960 0.000 0.000 0.220 78 G C 0.974 176.045 174.900 0.286 0.000 1.156 78 G CA 1.433 46.739 45.100 0.343 0.000 0.766 78 G HN 0.838 nan 8.290 nan 0.000 0.583 79 D N -0.226 120.322 120.400 0.247 0.000 2.338 79 D HA 0.250 4.890 4.640 0.000 0.000 0.239 79 D C 1.694 178.073 176.300 0.132 0.000 1.095 79 D CA 0.831 54.927 54.000 0.159 0.000 0.888 79 D CB -0.631 40.226 40.800 0.095 0.000 0.899 79 D HN 0.646 nan 8.370 nan 0.000 0.525 80 G N -0.175 108.727 108.800 0.169 0.000 2.199 80 G HA2 -0.305 3.655 3.960 0.000 0.000 0.254 80 G HA3 -0.305 3.655 3.960 0.000 0.000 0.254 80 G C 0.475 175.454 174.900 0.131 0.000 0.982 80 G CA 0.471 45.646 45.100 0.124 0.000 0.632 80 G HN 0.855 nan 8.290 nan 0.000 0.529 81 S N -0.141 115.666 115.700 0.177 0.000 2.614 81 S HA 0.822 5.292 4.470 0.000 0.000 0.265 81 S C 0.259 175.113 174.600 0.423 0.000 1.303 81 S CA 0.846 59.156 58.200 0.185 0.000 1.000 81 S CB 2.075 65.203 63.200 -0.120 0.000 0.935 81 S HN 2.111 nan 8.310 nan 0.000 0.551 82 S N -0.469 115.513 115.700 0.470 0.000 2.643 82 S HA 0.891 5.361 4.470 0.000 0.000 0.270 82 S C -0.934 173.780 174.600 0.190 0.000 1.166 82 S CA -0.507 57.871 58.200 0.297 0.000 0.815 82 S CB 0.926 64.176 63.200 0.083 0.000 1.139 82 S HN 2.146 nan 8.310 nan 0.000 0.472 83 A N 0.337 123.063 122.820 -0.157 0.000 2.586 83 A HA 0.935 5.255 4.320 0.000 0.000 0.291 83 A C -0.599 176.514 177.584 -0.785 0.000 1.062 83 A CA -0.145 51.590 52.037 -0.502 0.000 0.666 83 A CB 0.806 19.170 19.000 -1.060 0.000 1.281 83 A HN 2.426 nan 8.150 nan 0.000 0.421 84 S N -0.677 114.375 115.700 -1.081 0.000 2.587 84 S HA 0.971 5.441 4.470 0.000 0.000 0.269 84 S C -0.104 173.637 174.600 -1.431 0.000 1.154 84 S CA 0.386 57.685 58.200 -1.502 0.000 0.824 84 S CB 1.083 63.827 63.200 -0.761 0.000 1.118 84 S HN 2.787 nan 8.310 nan 0.000 0.462 85 G N 0.506 108.361 108.800 -1.575 0.000 2.512 85 G HA2 0.443 4.403 3.960 0.000 0.000 0.181 85 G HA3 0.443 4.403 3.960 0.000 0.000 0.181 85 G C -1.532 173.180 174.900 -0.314 0.000 1.173 85 G CA -0.192 44.533 45.100 -0.626 0.000 0.988 85 G HN 1.721 nan 8.290 nan 0.000 0.485 86 I N -1.532 119.170 120.570 0.221 0.000 2.846 86 I HA 0.864 5.034 4.170 0.000 0.000 0.307 86 I C -0.641 175.726 176.117 0.415 0.000 1.053 86 I CA -1.212 60.267 61.300 0.298 0.000 1.050 86 I CB 1.872 39.973 38.000 0.168 0.000 1.239 86 I HN 0.406 nan 8.210 nan 0.000 0.439 87 L N 3.352 124.730 121.223 0.259 0.000 2.456 87 L HA 0.870 5.210 4.340 0.000 0.000 0.257 87 L C 0.298 177.205 176.870 0.062 0.000 1.162 87 L CA 0.353 55.251 54.840 0.097 0.000 0.808 87 L CB 1.349 43.434 42.059 0.043 0.000 1.136 87 L HN 1.003 nan 8.230 nan 0.000 0.466 88 A N 1.571 124.380 122.820 -0.018 0.000 2.564 88 A HA 0.723 5.043 4.320 0.000 0.000 0.291 88 A C -1.478 176.035 177.584 -0.119 0.000 1.102 88 A CA -0.674 51.332 52.037 -0.052 0.000 0.660 88 A CB 1.330 20.419 19.000 0.147 0.000 1.283 88 A HN 0.512 nan 8.150 nan 0.000 0.430 89 K N 0.520 120.824 120.400 -0.160 0.000 2.468 89 K HA 0.629 4.949 4.320 0.000 0.000 0.252 89 K C -1.960 174.592 176.600 -0.079 0.000 0.932 89 K CA -0.410 55.800 56.287 -0.129 0.000 0.794 89 K CB 1.953 34.375 32.500 -0.131 0.000 1.241 89 K HN 0.787 nan 8.250 nan 0.000 0.428 90 D N 0.875 121.237 120.400 -0.063 0.000 2.738 90 D HA 0.269 4.909 4.640 0.000 0.000 0.308 90 D C -1.518 174.765 176.300 -0.028 0.000 1.311 90 D CA -0.466 53.537 54.000 0.005 0.000 0.799 90 D CB 1.461 42.317 40.800 0.094 0.000 1.332 90 D HN 0.556 nan 8.370 nan 0.000 0.441 91 N N -0.252 118.453 118.700 0.008 0.000 2.498 91 N HA 0.490 5.230 4.740 0.000 0.000 0.287 91 N C -0.748 174.749 175.510 -0.022 0.000 1.097 91 N CA -0.213 52.830 53.050 -0.012 0.000 0.973 91 N CB 1.780 40.273 38.487 0.010 0.000 1.153 91 N HN 0.098 nan 8.380 nan 0.000 0.472 92 V N 1.933 121.813 119.914 -0.057 0.000 2.531 92 V HA 0.321 4.441 4.120 0.000 0.000 0.301 92 V C -0.134 175.920 176.094 -0.067 0.000 1.034 92 V CA -0.973 61.281 62.300 -0.077 0.000 0.865 92 V CB 1.755 33.488 31.823 -0.149 0.000 0.995 92 V HN 0.595 nan 8.190 nan 0.000 0.424 93 N N 4.221 122.902 118.700 -0.033 0.000 2.469 93 N HA 0.347 5.087 4.740 0.000 0.000 0.253 93 N C -1.374 174.114 175.510 -0.036 0.000 0.970 93 N CA -0.409 52.627 53.050 -0.024 0.000 0.940 93 N CB 1.628 40.124 38.487 0.015 0.000 1.128 93 N HN 0.563 nan 8.380 nan 0.000 0.503 94 L N 3.785 124.957 121.223 -0.085 0.000 2.283 94 L HA 0.442 4.782 4.340 0.000 0.000 0.281 94 L C 1.067 177.931 176.870 -0.009 0.000 1.033 94 L CA 0.081 54.852 54.840 -0.115 0.000 0.848 94 L CB 0.589 42.431 42.059 -0.362 0.000 1.226 94 L HN 0.758 nan 8.230 nan 0.000 0.429 95 G N 3.449 112.296 108.800 0.080 0.000 2.341 95 G HA2 -0.073 3.887 3.960 0.000 0.000 0.292 95 G HA3 -0.073 3.887 3.960 0.000 0.000 0.292 95 G C 1.014 175.967 174.900 0.088 0.000 1.021 95 G CA 0.687 45.860 45.100 0.122 0.000 0.905 95 G HN 1.859 nan 8.290 nan 0.000 0.508 96 G N -2.079 106.753 108.800 0.055 0.000 2.195 96 G HA2 -0.201 3.759 3.960 0.000 0.000 0.246 96 G HA3 -0.201 3.759 3.960 0.000 0.000 0.246 96 G C 0.392 175.309 174.900 0.029 0.000 0.984 96 G CA 0.303 45.429 45.100 0.044 0.000 0.633 96 G HN 1.364 nan 8.290 nan 0.000 0.525 97 L N 1.083 122.314 121.223 0.014 0.000 2.260 97 L HA 0.635 4.975 4.340 0.000 0.000 0.289 97 L C 0.277 177.128 176.870 -0.032 0.000 1.057 97 L CA -0.950 53.886 54.840 -0.007 0.000 0.811 97 L CB 1.430 43.479 42.059 -0.017 0.000 1.184 97 L HN 0.137 nan 8.230 nan 0.000 0.429 98 L N 5.995 127.206 121.223 -0.020 0.000 2.268 98 L HA 0.413 4.753 4.340 0.000 0.000 0.289 98 L C -0.154 176.693 176.870 -0.039 0.000 1.064 98 L CA 0.131 54.956 54.840 -0.025 0.000 0.824 98 L CB 0.432 42.487 42.059 -0.006 0.000 1.202 98 L HN 0.383 nan 8.230 nan 0.000 0.433 99 I N 5.563 126.094 120.570 -0.065 0.000 2.379 99 I HA 0.169 4.339 4.170 0.000 0.000 0.290 99 I C 0.325 176.407 176.117 -0.058 0.000 1.063 99 I CA -0.168 61.088 61.300 -0.074 0.000 1.351 99 I CB 0.193 38.124 38.000 -0.115 0.000 1.410 99 I HN 0.496 nan 8.210 nan 0.000 0.505 100 K N 4.856 125.229 120.400 -0.044 0.000 2.205 100 K HA 0.383 4.703 4.320 0.000 0.000 0.279 100 K C 0.801 177.373 176.600 -0.046 0.000 1.027 100 K CA -0.212 56.054 56.287 -0.036 0.000 0.932 100 K CB 1.260 33.746 32.500 -0.024 0.000 1.032 100 K HN 0.911 nan 8.250 nan 0.000 0.466 101 G N 2.293 111.065 108.800 -0.047 0.000 2.295 101 G HA2 -0.283 3.677 3.960 0.000 0.000 0.287 101 G HA3 -0.283 3.677 3.960 0.000 0.000 0.287 101 G C -0.095 174.758 174.900 -0.078 0.000 1.055 101 G CA 0.259 45.324 45.100 -0.058 0.000 0.922 101 G HN 0.557 nan 8.290 nan 0.000 0.503 102 Q N 0.406 120.150 119.800 -0.095 0.000 2.327 102 Q HA 0.556 4.896 4.340 0.000 0.000 0.254 102 Q C 0.611 176.528 176.000 -0.138 0.000 0.952 102 Q CA 0.232 55.962 55.803 -0.122 0.000 0.884 102 Q CB 0.570 29.219 28.738 -0.148 0.000 1.224 102 Q HN 0.231 nan 8.270 nan 0.000 0.422 103 T N 5.783 120.251 114.554 -0.142 0.000 2.779 103 T HA 0.421 4.771 4.350 0.000 0.000 0.296 103 T C 0.075 174.652 174.700 -0.205 0.000 0.938 103 T CA -0.207 61.801 62.100 -0.153 0.000 1.119 103 T CB -0.425 68.362 68.868 -0.134 0.000 0.891 103 T HN 0.569 nan 8.240 nan 0.000 0.526 104 I N 0.204 120.637 120.570 -0.228 0.000 2.693 104 I HA 0.697 4.867 4.170 0.000 0.000 0.303 104 I C -0.516 175.418 176.117 -0.305 0.000 1.025 104 I CA -1.156 59.964 61.300 -0.301 0.000 1.086 104 I CB 2.210 39.985 38.000 -0.376 0.000 1.268 104 I HN 0.397 nan 8.210 nan 0.000 0.440 105 E N 5.743 125.702 120.200 -0.401 0.000 2.145 105 E HA 0.477 4.827 4.350 0.000 0.000 0.262 105 E C -1.264 175.255 176.600 -0.136 0.000 0.883 105 E CA -0.610 55.456 56.400 -0.556 0.000 0.748 105 E CB 2.176 30.974 29.700 -1.503 0.000 1.140 105 E HN 0.496 nan 8.360 nan 0.000 0.417 106 L N 2.432 123.773 121.223 0.198 0.000 2.281 106 L HA 0.477 4.817 4.340 0.000 0.000 0.285 106 L C 0.447 177.624 176.870 0.512 0.000 1.074 106 L CA -0.818 54.200 54.840 0.296 0.000 0.817 106 L CB 0.847 43.045 42.059 0.233 0.000 1.168 106 L HN 0.523 nan 8.230 nan 0.000 0.434 107 A N 3.650 126.747 122.820 0.461 0.000 2.401 107 A HA 0.302 4.622 4.320 0.000 0.000 0.259 107 A C 0.725 178.373 177.584 0.107 0.000 1.103 107 A CA -0.196 52.010 52.037 0.281 0.000 0.789 107 A CB 0.523 19.660 19.000 0.228 0.000 1.035 107 A HN 0.915 nan 8.150 nan 0.000 0.491 108 K N 0.396 120.768 120.400 -0.045 0.000 2.399 108 K HA 0.156 4.476 4.320 0.000 0.000 0.196 108 K C -0.006 176.552 176.600 -0.070 0.000 1.117 108 K CA 0.437 56.694 56.287 -0.049 0.000 0.965 108 K CB 0.379 32.827 32.500 -0.087 0.000 0.983 108 K HN 0.626 nan 8.250 nan 0.000 0.531 109 R N 1.145 121.563 120.500 -0.137 0.000 2.651 109 R HA 0.267 4.607 4.340 0.000 0.000 0.278 109 R C -1.167 175.045 176.300 -0.147 0.000 1.010 109 R CA -0.547 55.482 56.100 -0.117 0.000 0.896 109 R CB 1.864 32.081 30.300 -0.140 0.000 1.211 109 R HN 0.203 nan 8.270 nan 0.000 0.456 110 E N 0.569 120.746 120.200 -0.037 0.000 2.413 110 E HA 0.688 5.038 4.350 0.000 0.000 0.277 110 E C -1.223 175.474 176.600 0.161 0.000 0.958 110 E CA -1.030 55.395 56.400 0.042 0.000 0.779 110 E CB 1.885 31.661 29.700 0.126 0.000 1.278 110 E HN 0.533 nan 8.360 nan 0.000 0.456 111 A N 1.214 124.211 122.820 0.296 0.000 2.425 111 A HA 0.494 4.814 4.320 0.000 0.000 0.242 111 A C 1.241 178.925 177.584 0.167 0.000 1.077 111 A CA 0.387 52.539 52.037 0.192 0.000 0.781 111 A CB 0.433 19.529 19.000 0.160 0.000 1.020 111 A HN 0.910 nan 8.150 nan 0.000 0.494 112 A N 1.389 124.255 122.820 0.078 0.000 1.978 112 A HA -0.118 4.202 4.320 0.000 0.000 0.220 112 A C 2.368 179.974 177.584 0.036 0.000 1.170 112 A CA 2.458 54.531 52.037 0.059 0.000 0.636 112 A CB -1.159 17.859 19.000 0.030 0.000 0.810 112 A HN 1.700 nan 8.150 nan 0.000 0.448 113 S N -1.087 114.588 115.700 -0.042 0.000 2.419 113 S HA -0.126 4.344 4.470 0.000 0.000 0.233 113 S C 1.652 176.180 174.600 -0.121 0.000 1.016 113 S CA 1.402 59.523 58.200 -0.132 0.000 0.974 113 S CB -0.770 62.273 63.200 -0.261 0.000 0.786 113 S HN 0.509 nan 8.310 nan 0.000 0.492 114 F N 1.798 121.813 119.950 0.109 0.000 2.270 114 F HA 0.329 4.856 4.527 -0.000 0.000 0.295 114 F C 2.829 178.688 175.800 0.098 0.000 1.087 114 F CA 0.322 58.407 58.000 0.143 0.000 1.365 114 F CB -0.445 38.742 39.000 0.311 0.000 1.056 114 F HN 0.276 nan 8.300 nan 0.000 0.506 115 A N -0.157 122.821 122.820 0.264 0.000 1.972 115 A HA -0.191 4.129 4.320 0.000 0.000 0.219 115 A C 2.129 179.771 177.584 0.096 0.000 1.169 115 A CA 1.997 54.133 52.037 0.165 0.000 0.635 115 A CB -0.923 18.153 19.000 0.126 0.000 0.810 115 A HN 0.368 nan 8.150 nan 0.000 0.446 116 S N -1.260 114.482 115.700 0.071 0.000 2.556 116 S HA 0.409 4.879 4.470 0.000 0.000 0.216 116 S C 1.021 175.625 174.600 0.006 0.000 0.970 116 S CA 0.273 58.494 58.200 0.035 0.000 0.912 116 S CB -0.285 62.932 63.200 0.029 0.000 0.790 116 S HN 0.640 nan 8.310 nan 0.000 0.504 117 G N 2.198 110.993 108.800 -0.008 0.000 2.543 117 G HA2 0.504 4.464 3.960 0.000 0.000 0.290 117 G HA3 0.504 4.464 3.960 0.000 0.000 0.290 117 G C -1.593 173.174 174.900 -0.221 0.000 1.310 117 G CA -1.308 43.722 45.100 -0.118 0.000 1.025 117 G HN 0.256 nan 8.290 nan 0.000 0.502 118 P HA 0.069 nan 4.420 nan 0.000 0.251 118 P C -0.178 176.774 177.300 -0.581 0.000 1.223 118 P CA 0.060 62.833 63.100 -0.544 0.000 0.796 118 P CB 0.078 31.251 31.700 -0.878 0.000 1.068 119 N N -0.737 117.714 118.700 -0.414 0.000 2.459 119 N HA 0.179 4.919 4.740 0.000 0.000 0.288 119 N C 0.167 175.554 175.510 -0.205 0.000 1.186 119 N CA -0.668 52.153 53.050 -0.382 0.000 0.917 119 N CB 0.508 38.810 38.487 -0.308 0.000 1.219 119 N HN -0.357 nan 8.380 nan 0.000 0.525 120 D N -1.370 118.925 120.400 -0.174 0.000 2.350 120 D HA 0.241 4.881 4.640 0.000 0.000 0.213 120 D C 0.539 176.686 176.300 -0.255 0.000 1.031 120 D CA 0.630 54.589 54.000 -0.068 0.000 0.861 120 D CB 0.313 41.196 40.800 0.139 0.000 0.926 120 D HN 0.719 nan 8.370 nan 0.000 0.520 121 G N -0.304 108.196 108.800 -0.500 0.000 2.344 121 G HA2 0.348 4.308 3.960 0.000 0.000 0.282 121 G HA3 0.348 4.308 3.960 0.000 0.000 0.282 121 G C -2.151 172.183 174.900 -0.943 0.000 1.281 121 G CA -0.842 43.564 45.100 -1.157 0.000 0.877 121 G HN 0.015 nan 8.290 nan 0.000 0.494 122 L N 0.044 120.573 121.223 -1.156 0.000 2.370 122 L HA 0.762 5.102 4.340 0.000 0.000 0.266 122 L C -0.695 175.890 176.870 -0.475 0.000 1.002 122 L CA -0.853 53.609 54.840 -0.630 0.000 0.818 122 L CB 2.058 43.806 42.059 -0.517 0.000 1.325 122 L HN 0.583 nan 8.230 nan 0.000 0.418 123 L N 2.437 123.454 121.223 -0.344 0.000 2.316 123 L HA 0.645 4.985 4.340 0.000 0.000 0.280 123 L C -0.115 176.569 176.870 -0.311 0.000 1.006 123 L CA -0.168 54.423 54.840 -0.416 0.000 0.836 123 L CB 0.801 42.452 42.059 -0.680 0.000 1.221 123 L HN 0.659 nan 8.230 nan 0.000 0.418 124 G N 5.389 114.057 108.800 -0.220 0.000 2.339 124 G HA2 0.469 4.429 3.960 0.000 0.000 0.287 124 G HA3 0.469 4.429 3.960 0.000 0.000 0.287 124 G C 0.192 175.009 174.900 -0.138 0.000 1.163 124 G CA -0.381 44.658 45.100 -0.100 0.000 0.872 124 G HN 0.733 nan 8.290 nan 0.000 0.464 125 L N 3.092 124.269 121.223 -0.076 0.000 3.066 125 L HA 0.283 4.623 4.340 0.000 0.000 0.265 125 L C 1.559 178.537 176.870 0.181 0.000 1.232 125 L CA -0.417 54.378 54.840 -0.075 0.000 1.031 125 L CB 0.336 42.227 42.059 -0.280 0.000 1.379 125 L HN 0.625 nan 8.230 nan 0.000 0.563 126 G N -0.548 108.350 108.800 0.164 0.000 2.535 126 G HA2 0.357 4.317 3.960 0.000 0.000 0.282 126 G HA3 0.357 4.317 3.960 0.000 0.000 0.282 126 G C -0.536 174.300 174.900 -0.108 0.000 1.350 126 G CA -0.439 44.775 45.100 0.189 0.000 1.039 126 G HN -0.101 nan 8.290 nan 0.000 0.509 127 F N -0.213 119.684 119.950 -0.089 0.000 2.406 127 F HA 0.177 4.704 4.527 -0.000 0.000 0.327 127 F C 1.778 177.517 175.800 -0.100 0.000 1.153 127 F CA -0.117 57.795 58.000 -0.146 0.000 1.218 127 F CB 1.144 39.985 39.000 -0.265 0.000 1.215 127 F HN 0.539 nan 8.300 nan 0.000 0.570 128 D N -1.768 118.688 120.400 0.093 0.000 2.371 128 D HA -0.131 4.509 4.640 0.000 0.000 0.221 128 D C 1.581 177.877 176.300 -0.007 0.000 0.986 128 D CA 1.073 55.084 54.000 0.019 0.000 0.899 128 D CB -1.221 39.583 40.800 0.007 0.000 0.902 128 D HN 0.576 nan 8.370 nan 0.000 0.530 129 T N -1.028 113.519 114.554 -0.010 0.000 3.072 129 T HA -0.049 4.301 4.350 0.000 0.000 0.266 129 T C 1.724 176.366 174.700 -0.098 0.000 1.127 129 T CA 0.614 62.673 62.100 -0.069 0.000 1.107 129 T CB -0.714 68.088 68.868 -0.111 0.000 0.910 129 T HN 0.560 nan 8.240 nan 0.000 0.513 130 I N 0.121 120.637 120.570 -0.091 0.000 3.936 130 I HA 0.339 4.509 4.170 0.000 0.000 0.330 130 I C 0.256 176.342 176.117 -0.052 0.000 1.509 130 I CA -0.964 60.270 61.300 -0.110 0.000 1.126 130 I CB -0.297 37.581 38.000 -0.204 0.000 1.115 130 I HN -0.018 nan 8.210 nan 0.000 0.424 131 T N -1.042 113.488 114.554 -0.039 0.000 2.930 131 T HA 0.079 4.429 4.350 0.000 0.000 0.306 131 T C 1.512 176.198 174.700 -0.024 0.000 1.045 131 T CA 0.334 62.416 62.100 -0.031 0.000 1.134 131 T CB 1.155 69.997 68.868 -0.044 0.000 0.961 131 T HN 0.449 nan 8.240 nan 0.000 0.545 132 T N -0.422 114.127 114.554 -0.008 0.000 2.995 132 T HA 0.063 4.413 4.350 0.000 0.000 0.269 132 T C 0.612 175.323 174.700 0.018 0.000 1.091 132 T CA 0.124 62.232 62.100 0.013 0.000 1.128 132 T CB -0.149 68.751 68.868 0.054 0.000 0.891 132 T HN 0.475 nan 8.240 nan 0.000 0.492 133 V N 1.788 121.706 119.914 0.006 0.000 2.417 133 V HA 0.445 4.565 4.120 0.000 0.000 0.291 133 V C 0.307 176.392 176.094 -0.015 0.000 1.024 133 V CA -1.336 60.969 62.300 0.008 0.000 0.861 133 V CB 1.459 33.293 31.823 0.019 0.000 0.985 133 V HN 0.339 nan 8.190 nan 0.000 0.436 134 R N 2.807 123.299 120.500 -0.014 0.000 2.537 134 R HA 0.423 4.763 4.340 0.000 0.000 0.280 134 R C 1.249 177.534 176.300 -0.025 0.000 1.058 134 R CA 1.300 57.387 56.100 -0.022 0.000 1.057 134 R CB 0.352 30.640 30.300 -0.020 0.000 0.973 134 R HN 1.133 nan 8.270 nan 0.000 0.438 135 G N 2.085 110.868 108.800 -0.029 0.000 2.175 135 G HA2 -0.246 3.714 3.960 0.000 0.000 0.244 135 G HA3 -0.246 3.714 3.960 0.000 0.000 0.244 135 G C -0.170 174.707 174.900 -0.038 0.000 0.982 135 G CA -0.001 45.081 45.100 -0.030 0.000 0.641 135 G HN 0.518 nan 8.290 nan 0.000 0.527 136 V N 2.449 122.336 119.914 -0.045 0.000 2.455 136 V HA 0.400 4.520 4.120 0.000 0.000 0.273 136 V C 0.391 176.449 176.094 -0.060 0.000 1.045 136 V CA -0.508 61.756 62.300 -0.061 0.000 0.976 136 V CB 1.437 33.215 31.823 -0.075 0.000 0.993 136 V HN 0.195 nan 8.190 nan 0.000 0.475 137 K N 3.662 124.024 120.400 -0.064 0.000 2.234 137 K HA 0.346 4.666 4.320 0.000 0.000 0.282 137 K C 0.551 177.102 176.600 -0.081 0.000 1.039 137 K CA -0.183 56.069 56.287 -0.059 0.000 0.928 137 K CB 1.289 33.759 32.500 -0.051 0.000 1.039 137 K HN 0.889 nan 8.250 nan 0.000 0.470 138 T N -0.225 114.283 114.554 -0.077 0.000 2.788 138 T HA 0.175 4.525 4.350 0.000 0.000 0.287 138 T C -1.652 172.972 174.700 -0.127 0.000 1.007 138 T CA -1.463 60.573 62.100 -0.107 0.000 1.005 138 T CB 0.601 69.415 68.868 -0.091 0.000 1.012 138 T HN 0.161 nan 8.240 nan 0.000 0.530 139 P HA -0.084 nan 4.420 nan 0.000 0.215 139 P C 1.884 179.081 177.300 -0.172 0.000 1.153 139 P CA 1.091 64.060 63.100 -0.218 0.000 0.853 139 P CB -0.065 31.436 31.700 -0.331 0.000 0.788 140 M N -0.737 118.787 119.600 -0.128 0.000 2.175 140 M HA -0.128 4.352 4.480 0.000 0.000 0.264 140 M C 1.367 177.672 176.300 0.008 0.000 1.063 140 M CA 1.698 56.985 55.300 -0.021 0.000 1.119 140 M CB -1.520 31.126 32.600 0.076 0.000 1.377 140 M HN -0.051 nan 8.290 nan 0.000 0.415 141 D N 0.371 120.761 120.400 -0.015 0.000 2.117 141 D HA -0.139 4.501 4.640 0.000 0.000 0.197 141 D C 1.684 177.977 176.300 -0.012 0.000 0.987 141 D CA 1.074 55.074 54.000 -0.000 0.000 0.829 141 D CB -0.432 40.361 40.800 -0.012 0.000 0.961 141 D HN 0.327 nan 8.370 nan 0.000 0.460 142 N N 0.354 119.029 118.700 -0.042 0.000 2.270 142 N HA -0.031 4.710 4.740 0.000 0.000 0.181 142 N C 2.123 177.612 175.510 -0.035 0.000 1.016 142 N CA 0.192 53.215 53.050 -0.046 0.000 0.870 142 N CB -0.193 38.252 38.487 -0.071 0.000 0.979 142 N HN 0.246 nan 8.380 nan 0.000 0.431 143 L N 0.677 121.877 121.223 -0.040 0.000 2.046 143 L HA -0.120 4.220 4.340 0.000 0.000 0.208 143 L C 2.108 178.994 176.870 0.026 0.000 1.077 143 L CA 0.974 55.805 54.840 -0.015 0.000 0.747 143 L CB -0.351 41.701 42.059 -0.011 0.000 0.896 143 L HN 0.084 nan 8.230 nan 0.000 0.432 144 I N -0.554 120.041 120.570 0.042 0.000 2.163 144 I HA -0.275 3.895 4.170 0.000 0.000 0.240 144 I C 2.781 178.919 176.117 0.036 0.000 1.081 144 I CA 1.642 62.976 61.300 0.056 0.000 1.353 144 I CB -0.375 37.669 38.000 0.073 0.000 1.054 144 I HN 0.304 nan 8.210 nan 0.000 0.407 145 S N 0.165 115.878 115.700 0.021 0.000 2.447 145 S HA -0.176 4.294 4.470 0.000 0.000 0.233 145 S C 1.774 176.379 174.600 0.008 0.000 1.006 145 S CA 0.786 58.994 58.200 0.013 0.000 0.957 145 S CB -0.402 62.801 63.200 0.005 0.000 0.773 145 S HN 0.506 nan 8.310 nan 0.000 0.507 146 Q N 0.535 120.336 119.800 0.003 0.000 2.403 146 Q HA 0.292 4.632 4.340 0.000 0.000 0.203 146 Q C 1.151 177.157 176.000 0.010 0.000 0.932 146 Q CA 0.190 55.993 55.803 0.000 0.000 0.945 146 Q CB -0.018 28.713 28.738 -0.011 0.000 1.045 146 Q HN 0.784 nan 8.270 nan 0.000 0.511 147 G N 1.102 109.914 108.800 0.020 0.000 2.179 147 G HA2 -0.286 3.674 3.960 0.000 0.000 0.257 147 G HA3 -0.286 3.674 3.960 0.000 0.000 0.257 147 G C 0.563 175.483 174.900 0.033 0.000 1.010 147 G CA 0.288 45.405 45.100 0.029 0.000 0.736 147 G HN 0.387 nan 8.290 nan 0.000 0.513 148 L N -0.433 120.809 121.223 0.031 0.000 2.313 148 L HA 0.275 4.615 4.340 0.000 0.000 0.214 148 L C 1.747 178.656 176.870 0.064 0.000 1.119 148 L CA 1.134 55.996 54.840 0.036 0.000 0.809 148 L CB -0.220 41.847 42.059 0.014 0.000 0.933 148 L HN 0.644 nan 8.230 nan 0.000 0.449 149 I N -4.798 115.821 120.570 0.081 0.000 2.689 149 I HA 0.343 4.513 4.170 0.000 0.000 0.299 149 I C 0.777 176.951 176.117 0.096 0.000 1.059 149 I CA -0.563 60.805 61.300 0.114 0.000 1.055 149 I CB 2.038 40.140 38.000 0.169 0.000 1.243 149 I HN -0.150 nan 8.210 nan 0.000 0.425 150 S N 3.124 118.880 115.700 0.093 0.000 2.511 150 S HA 0.355 4.825 4.470 0.000 0.000 0.214 150 S C 0.705 175.358 174.600 0.088 0.000 0.997 150 S CA -0.359 57.888 58.200 0.078 0.000 0.908 150 S CB 0.017 63.254 63.200 0.061 0.000 0.803 150 S HN 0.720 nan 8.310 nan 0.000 0.504 151 R N 1.962 122.529 120.500 0.111 0.000 2.561 151 R HA 0.372 4.712 4.340 0.000 0.000 0.297 151 R C -2.987 173.409 176.300 0.161 0.000 0.969 151 R CA -2.005 54.170 56.100 0.125 0.000 0.879 151 R CB 1.749 32.124 30.300 0.125 0.000 1.178 151 R HN 0.047 nan 8.270 nan 0.000 0.445 152 P HA 0.073 nan 4.420 nan 0.000 0.228 152 P C -0.496 176.952 177.300 0.247 0.000 1.748 152 P CA 0.347 63.570 63.100 0.204 0.000 0.909 152 P CB -0.464 31.343 31.700 0.179 0.000 1.882 153 I N -1.962 118.758 120.570 0.250 0.000 3.145 153 I HA 0.809 4.979 4.170 0.000 0.000 0.313 153 I C -1.297 175.006 176.117 0.310 0.000 1.122 153 I CA -1.944 59.481 61.300 0.209 0.000 0.987 153 I CB 2.370 40.461 38.000 0.152 0.000 1.236 153 I HN -0.157 nan 8.210 nan 0.000 0.453 154 F N 0.412 120.407 119.950 0.075 0.000 2.588 154 F HA 0.846 5.373 4.527 0.000 0.000 0.314 154 F C -0.418 175.331 175.800 -0.085 0.000 1.134 154 F CA -0.902 57.034 58.000 -0.106 0.000 0.961 154 F CB 1.043 39.833 39.000 -0.350 0.000 1.239 154 F HN 0.659 nan 8.300 nan 0.000 0.448 155 G N 2.109 110.930 108.800 0.035 0.000 2.343 155 G HA2 0.591 4.551 3.960 0.000 0.000 0.319 155 G HA3 0.591 4.551 3.960 0.000 0.000 0.319 155 G C -1.654 173.059 174.900 -0.312 0.000 1.126 155 G CA -0.992 44.075 45.100 -0.055 0.000 0.889 155 G HN 0.690 nan 8.290 nan 0.000 0.457 156 V N 2.595 122.077 119.914 -0.720 0.000 2.487 156 V HA 0.402 4.522 4.120 0.000 0.000 0.298 156 V C -1.178 174.423 176.094 -0.821 0.000 1.028 156 V CA -0.841 60.972 62.300 -0.812 0.000 0.860 156 V CB 1.355 32.753 31.823 -0.709 0.000 0.991 156 V HN 0.743 nan 8.190 nan 0.000 0.427 157 Y N 5.867 125.847 120.300 -0.534 0.000 2.326 157 Y HA 0.727 5.277 4.550 0.000 0.000 0.331 157 Y C -1.070 174.675 175.900 -0.259 0.000 0.962 157 Y CA -0.832 57.140 58.100 -0.213 0.000 1.167 157 Y CB 1.394 39.935 38.460 0.135 0.000 1.148 157 Y HN 0.535 nan 8.280 nan 0.000 0.463 158 L N 7.126 127.787 121.223 -0.937 0.000 2.305 158 L HA 0.625 4.965 4.340 0.000 0.000 0.284 158 L C 0.656 176.934 176.870 -0.987 0.000 1.013 158 L CA -0.882 53.335 54.840 -1.038 0.000 0.819 158 L CB 1.525 42.950 42.059 -1.057 0.000 1.227 158 L HN 0.869 nan 8.230 nan 0.000 0.417 159 G N 2.587 110.982 108.800 -0.675 0.000 2.588 159 G HA2 0.423 4.383 3.960 0.000 0.000 0.281 159 G HA3 0.423 4.383 3.960 0.000 0.000 0.281 159 G C -0.644 174.265 174.900 0.014 0.000 1.236 159 G CA -0.564 44.352 45.100 -0.306 0.000 0.969 159 G HN 0.523 nan 8.290 nan 0.000 0.504 160 K N -0.012 120.420 120.400 0.055 0.000 2.244 160 K HA 0.472 4.792 4.320 0.000 0.000 0.260 160 K C 0.984 177.622 176.600 0.062 0.000 0.951 160 K CA -0.391 55.944 56.287 0.079 0.000 0.826 160 K CB 2.086 34.624 32.500 0.064 0.000 1.108 160 K HN 0.393 nan 8.250 nan 0.000 0.433 161 A N 3.733 126.579 122.820 0.043 0.000 1.940 161 A HA -0.243 4.077 4.320 0.000 0.000 0.219 161 A C 1.947 179.536 177.584 0.009 0.000 1.176 161 A CA 1.871 53.911 52.037 0.005 0.000 0.631 161 A CB -0.490 18.491 19.000 -0.031 0.000 0.814 161 A HN 0.902 nan 8.150 nan 0.000 0.446 162 K N -0.242 120.168 120.400 0.018 0.000 2.211 162 K HA -0.135 4.185 4.320 0.000 0.000 0.204 162 K C 0.623 177.237 176.600 0.023 0.000 1.047 162 K CA 1.861 58.157 56.287 0.015 0.000 0.935 162 K CB -0.476 32.035 32.500 0.019 0.000 0.728 162 K HN 0.593 nan 8.250 nan 0.000 0.452 163 N N -0.175 118.548 118.700 0.038 0.000 2.273 163 N HA 0.177 4.917 4.740 0.000 0.000 0.231 163 N C 0.054 175.594 175.510 0.049 0.000 1.134 163 N CA 0.045 53.122 53.050 0.046 0.000 0.856 163 N CB 1.375 39.901 38.487 0.065 0.000 1.068 163 N HN 0.470 nan 8.380 nan 0.000 0.510 164 G N -0.001 108.821 108.800 0.036 0.000 2.201 164 G HA2 -0.133 3.827 3.960 0.000 0.000 0.212 164 G HA3 -0.133 3.827 3.960 0.000 0.000 0.212 164 G C 0.658 175.582 174.900 0.039 0.000 0.994 164 G CA -0.209 44.912 45.100 0.036 0.000 0.644 164 G HN 0.719 nan 8.290 nan 0.000 0.508 165 G N -0.362 108.467 108.800 0.047 0.000 2.528 165 G HA2 0.409 4.369 3.960 0.000 0.000 0.262 165 G HA3 0.409 4.369 3.960 0.000 0.000 0.262 165 G C 1.286 176.233 174.900 0.079 0.000 1.200 165 G CA 1.725 46.854 45.100 0.050 0.000 0.951 165 G HN 2.787 nan 8.290 nan 0.000 0.566 166 G N -2.124 106.716 108.800 0.067 0.000 2.725 166 G HA2 0.527 4.487 3.960 0.000 0.000 0.220 166 G HA3 0.527 4.487 3.960 0.000 0.000 0.220 166 G C 1.012 175.956 174.900 0.074 0.000 1.357 166 G CA 0.749 45.899 45.100 0.083 0.000 0.866 166 G HN 3.223 nan 8.290 nan 0.000 0.548 167 G N -1.432 107.406 108.800 0.063 0.000 2.350 167 G HA2 0.665 4.625 3.960 0.000 0.000 0.304 167 G HA3 0.665 4.625 3.960 0.000 0.000 0.304 167 G C -1.189 173.795 174.900 0.140 0.000 1.421 167 G CA 0.709 45.762 45.100 -0.078 0.000 0.934 167 G HN 1.629 nan 8.290 nan 0.000 0.632 168 E N -0.751 119.553 120.200 0.172 0.000 2.347 168 E HA 0.576 4.926 4.350 0.000 0.000 0.285 168 E C -1.915 174.780 176.600 0.159 0.000 0.925 168 E CA -0.720 55.808 56.400 0.213 0.000 0.779 168 E CB 1.698 31.552 29.700 0.256 0.000 1.233 168 E HN 0.484 nan 8.360 nan 0.000 0.414 169 Y N 2.994 123.307 120.300 0.022 0.000 2.377 169 Y HA 0.546 5.096 4.550 0.000 0.000 0.339 169 Y C -0.134 175.748 175.900 -0.030 0.000 1.011 169 Y CA -0.657 57.420 58.100 -0.040 0.000 1.093 169 Y CB 1.500 39.933 38.460 -0.045 0.000 1.201 169 Y HN 0.408 nan 8.280 nan 0.000 0.455 170 I N 4.397 124.983 120.570 0.028 0.000 2.410 170 I HA 0.261 4.431 4.170 0.000 0.000 0.286 170 I C -1.250 174.848 176.117 -0.033 0.000 1.009 170 I CA -0.609 60.743 61.300 0.088 0.000 1.111 170 I CB 1.022 39.119 38.000 0.161 0.000 1.262 170 I HN 0.395 nan 8.210 nan 0.000 0.443 171 F N 4.504 124.606 119.950 0.253 0.000 2.421 171 F HA 0.456 4.983 4.527 0.000 0.000 0.358 171 F C 1.344 177.260 175.800 0.193 0.000 1.115 171 F CA 0.152 58.292 58.000 0.235 0.000 1.160 171 F CB 1.168 40.256 39.000 0.145 0.000 1.123 171 F HN 0.744 nan 8.300 nan 0.000 0.508 172 G N 1.836 110.828 108.800 0.321 0.000 2.157 172 G HA2 0.060 4.020 3.960 0.000 0.000 0.239 172 G HA3 0.060 4.020 3.960 0.000 0.000 0.239 172 G C 0.140 175.142 174.900 0.170 0.000 0.982 172 G CA -0.312 44.928 45.100 0.233 0.000 0.650 172 G HN 1.301 nan 8.290 nan 0.000 0.527 173 G N -1.207 107.698 108.800 0.174 0.000 2.619 173 G HA2 0.887 4.847 3.960 0.000 0.000 0.305 173 G HA3 0.887 4.847 3.960 0.000 0.000 0.305 173 G C -1.041 173.991 174.900 0.220 0.000 1.330 173 G CA -0.008 45.152 45.100 0.101 0.000 0.789 173 G HN 1.624 nan 8.290 nan 0.000 0.487 174 Y N -1.550 118.836 120.300 0.143 0.000 2.638 174 Y HA 0.771 5.321 4.550 -0.000 0.000 0.335 174 Y C -1.825 174.164 175.900 0.149 0.000 1.155 174 Y CA -1.466 56.768 58.100 0.223 0.000 1.046 174 Y CB 2.189 40.832 38.460 0.304 0.000 1.303 174 Y HN 0.505 nan 8.280 nan 0.000 0.460 175 D N 0.840 121.452 120.400 0.354 0.000 2.453 175 D HA 0.230 4.870 4.640 0.000 0.000 0.238 175 D C 0.366 176.557 176.300 -0.182 0.000 1.088 175 D CA -0.275 53.754 54.000 0.049 0.000 0.854 175 D CB 1.605 42.428 40.800 0.039 0.000 1.076 175 D HN 0.696 nan 8.370 nan 0.000 0.533 176 S N 1.351 116.886 115.700 -0.276 0.000 2.595 176 S HA -0.149 4.321 4.470 0.000 0.000 0.235 176 S C 1.676 175.772 174.600 -0.839 0.000 0.974 176 S CA 1.035 58.694 58.200 -0.902 0.000 0.942 176 S CB -0.601 62.243 63.200 -0.593 0.000 0.766 176 S HN 0.545 nan 8.310 nan 0.000 0.536 177 T N -0.667 113.593 114.554 -0.491 0.000 3.023 177 T HA 0.152 4.502 4.350 0.000 0.000 0.266 177 T C 1.523 175.974 174.700 -0.414 0.000 1.093 177 T CA 0.292 62.165 62.100 -0.378 0.000 1.129 177 T CB -0.219 68.503 68.868 -0.243 0.000 0.899 177 T HN 0.183 nan 8.240 nan 0.000 0.491 178 K N 1.171 121.278 120.400 -0.488 0.000 2.459 178 K HA 0.265 4.585 4.320 0.000 0.000 0.193 178 K C 0.236 176.700 176.600 -0.225 0.000 1.030 178 K CA 0.040 56.074 56.287 -0.421 0.000 1.026 178 K CB -0.312 31.956 32.500 -0.387 0.000 0.809 178 K HN 0.742 nan 8.250 nan 0.000 0.504 179 F N -0.289 119.472 119.950 -0.315 0.000 2.650 179 F HA 0.532 5.059 4.527 -0.000 0.000 0.320 179 F C -0.803 174.923 175.800 -0.123 0.000 1.091 179 F CA -1.614 56.274 58.000 -0.186 0.000 0.962 179 F CB 1.155 40.017 39.000 -0.230 0.000 1.363 179 F HN -0.285 nan 8.300 nan 0.000 0.482 180 K N 1.352 121.874 120.400 0.205 0.000 2.259 180 K HA 0.798 5.118 4.320 0.000 0.000 0.252 180 K C 0.029 176.738 176.600 0.181 0.000 0.936 180 K CA -0.350 55.992 56.287 0.093 0.000 0.810 180 K CB 1.619 34.139 32.500 0.034 0.000 1.143 180 K HN 1.638 nan 8.250 nan 0.000 0.427 181 G N 1.586 110.455 108.800 0.115 0.000 2.593 181 G HA2 -0.238 3.722 3.960 0.000 0.000 0.237 181 G HA3 -0.238 3.722 3.960 0.000 0.000 0.237 181 G C -0.877 174.138 174.900 0.192 0.000 1.312 181 G CA -0.304 44.863 45.100 0.111 0.000 0.896 181 G HN 0.681 nan 8.290 nan 0.000 0.574 182 S N -0.209 115.567 115.700 0.127 0.000 2.585 182 S HA 0.625 5.095 4.470 0.000 0.000 0.277 182 S C 0.689 175.315 174.600 0.044 0.000 1.241 182 S CA -0.535 57.731 58.200 0.110 0.000 1.041 182 S CB 1.212 64.447 63.200 0.058 0.000 0.987 182 S HN 0.628 nan 8.310 nan 0.000 0.512 183 L N 2.185 123.383 121.223 -0.041 0.000 2.417 183 L HA 0.295 4.635 4.340 0.000 0.000 0.268 183 L C 0.400 177.234 176.870 -0.061 0.000 1.158 183 L CA -0.125 54.601 54.840 -0.189 0.000 0.819 183 L CB 0.602 42.445 42.059 -0.360 0.000 1.112 183 L HN 0.543 nan 8.230 nan 0.000 0.458 184 T N 0.885 115.430 114.554 -0.015 0.000 2.771 184 T HA 0.251 4.601 4.350 0.000 0.000 0.281 184 T C -0.006 174.676 174.700 -0.031 0.000 0.982 184 T CA -0.521 61.610 62.100 0.051 0.000 0.978 184 T CB 1.119 70.140 68.868 0.256 0.000 0.930 184 T HN 0.495 nan 8.240 nan 0.000 0.447 185 T N 3.362 117.898 114.554 -0.030 0.000 2.832 185 T HA 0.460 4.810 4.350 0.000 0.000 0.296 185 T C -0.071 174.607 174.700 -0.037 0.000 0.968 185 T CA -0.436 61.633 62.100 -0.052 0.000 1.107 185 T CB 0.526 69.376 68.868 -0.030 0.000 0.916 185 T HN 0.334 nan 8.240 nan 0.000 0.517 186 V N 6.676 126.552 119.914 -0.063 0.000 2.531 186 V HA 0.394 4.514 4.120 0.000 0.000 0.301 186 V C -2.287 173.790 176.094 -0.029 0.000 1.034 186 V CA -2.262 60.007 62.300 -0.051 0.000 0.865 186 V CB 1.813 33.580 31.823 -0.092 0.000 0.995 186 V HN 0.687 nan 8.190 nan 0.000 0.424 187 P HA 0.324 nan 4.420 nan 0.000 0.271 187 P C -0.871 176.438 177.300 0.015 0.000 1.218 187 P CA -0.115 62.986 63.100 0.003 0.000 0.780 187 P CB 0.942 32.637 31.700 -0.009 0.000 0.901 188 I N 2.100 122.695 120.570 0.042 0.000 2.493 188 I HA 0.232 4.402 4.170 0.000 0.000 0.298 188 I C 0.173 176.273 176.117 -0.028 0.000 0.998 188 I CA -0.447 60.892 61.300 0.066 0.000 1.137 188 I CB 1.676 39.801 38.000 0.208 0.000 1.310 188 I HN 0.331 nan 8.210 nan 0.000 0.445 189 D N 4.990 125.367 120.400 -0.039 0.000 2.412 189 D HA 0.137 4.777 4.640 0.000 0.000 0.224 189 D C 0.411 176.604 176.300 -0.179 0.000 1.093 189 D CA -0.336 53.603 54.000 -0.101 0.000 0.850 189 D CB 0.563 41.327 40.800 -0.061 0.000 1.046 189 D HN 0.448 nan 8.370 nan 0.000 0.507 190 N N 1.887 120.370 118.700 -0.361 0.000 2.251 190 N HA -0.080 4.660 4.740 0.000 0.000 0.217 190 N C 0.935 176.183 175.510 -0.436 0.000 1.124 190 N CA -0.032 52.652 53.050 -0.610 0.000 0.843 190 N CB -0.061 37.536 38.487 -1.484 0.000 1.024 190 N HN 0.239 nan 8.380 nan 0.000 0.501 191 S N 0.989 116.526 115.700 -0.271 0.000 2.440 191 S HA -0.124 4.346 4.470 0.000 0.000 0.238 191 S C 1.373 175.842 174.600 -0.220 0.000 1.010 191 S CA 0.402 58.474 58.200 -0.213 0.000 0.972 191 S CB -0.290 62.825 63.200 -0.142 0.000 0.774 191 S HN 0.462 nan 8.310 nan 0.000 0.501 192 R N 0.392 120.751 120.500 -0.236 0.000 2.468 192 R HA 0.427 4.767 4.340 0.000 0.000 0.280 192 R C 1.333 177.277 176.300 -0.593 0.000 0.963 192 R CA 0.246 56.129 56.100 -0.363 0.000 1.083 192 R CB 0.118 30.231 30.300 -0.312 0.000 1.200 192 R HN 0.458 nan 8.270 nan 0.000 0.541 193 G N 0.371 108.925 108.800 -0.409 0.000 2.143 193 G HA2 -0.211 3.749 3.960 0.000 0.000 0.249 193 G HA3 -0.211 3.749 3.960 0.000 0.000 0.249 193 G C -0.287 174.529 174.900 -0.140 0.000 0.981 193 G CA -0.128 44.775 45.100 -0.327 0.000 0.665 193 G HN 0.182 nan 8.290 nan 0.000 0.528 194 W N -1.133 120.168 121.300 0.002 0.000 2.762 194 W HA 0.712 5.372 4.660 -0.000 0.000 0.355 194 W C -0.429 176.164 176.519 0.122 0.000 1.124 194 W CA -2.159 55.250 57.345 0.106 0.000 1.141 194 W CB 0.525 30.008 29.460 0.038 0.000 1.432 194 W HN 0.070 nan 8.180 nan 0.000 0.586 195 W N 1.699 123.331 121.300 0.553 0.000 2.072 195 W HA 0.456 5.116 4.660 -0.000 0.000 0.413 195 W C 0.794 177.450 176.519 0.228 0.000 0.865 195 W CA -0.304 57.304 57.345 0.439 0.000 1.579 195 W CB 0.029 29.791 29.460 0.502 0.000 1.720 195 W HN 0.195 nan 8.180 nan 0.000 0.301 196 G N 3.131 112.102 108.800 0.285 0.000 2.353 196 G HA2 0.615 4.575 3.960 0.000 0.000 0.284 196 G HA3 0.615 4.575 3.960 0.000 0.000 0.284 196 G C -0.593 174.352 174.900 0.074 0.000 1.172 196 G CA -0.544 44.635 45.100 0.131 0.000 0.854 196 G HN 0.472 nan 8.290 nan 0.000 0.485 197 I N -1.380 119.197 120.570 0.012 0.000 3.145 197 I HA 0.761 4.931 4.170 0.000 0.000 0.313 197 I C -0.454 175.590 176.117 -0.121 0.000 1.122 197 I CA -1.024 60.245 61.300 -0.051 0.000 0.987 197 I CB 2.465 40.415 38.000 -0.084 0.000 1.236 197 I HN 0.256 nan 8.210 nan 0.000 0.453 198 T N 2.507 116.970 114.554 -0.151 0.000 2.779 198 T HA 0.549 4.899 4.350 0.000 0.000 0.280 198 T C -0.449 174.057 174.700 -0.323 0.000 0.987 198 T CA -0.437 61.530 62.100 -0.222 0.000 0.966 198 T CB 1.640 70.424 68.868 -0.140 0.000 0.933 198 T HN 0.405 nan 8.240 nan 0.000 0.442 199 V N 3.836 123.397 119.914 -0.589 0.000 2.394 199 V HA 0.185 4.305 4.120 0.000 0.000 0.282 199 V C 0.770 176.578 176.094 -0.477 0.000 1.031 199 V CA -0.466 61.425 62.300 -0.683 0.000 0.881 199 V CB 1.504 32.508 31.823 -1.365 0.000 0.982 199 V HN 0.869 nan 8.190 nan 0.000 0.451 200 D N 3.840 124.098 120.400 -0.237 0.000 2.144 200 D HA -0.013 4.627 4.640 0.000 0.000 0.200 200 D C 0.947 177.199 176.300 -0.079 0.000 0.978 200 D CA 1.113 55.040 54.000 -0.121 0.000 0.833 200 D CB 0.334 41.103 40.800 -0.051 0.000 0.961 200 D HN 0.749 nan 8.370 nan 0.000 0.470 201 R N -1.522 118.939 120.500 -0.066 0.000 2.829 201 R HA 0.630 4.970 4.340 0.000 0.000 0.283 201 R C -2.045 174.304 176.300 0.082 0.000 1.013 201 R CA -0.953 55.164 56.100 0.028 0.000 0.848 201 R CB 0.832 31.155 30.300 0.037 0.000 1.291 201 R HN -0.112 nan 8.270 nan 0.000 0.496 202 A N 0.733 123.638 122.820 0.142 0.000 2.398 202 A HA 0.737 5.057 4.320 0.000 0.000 0.301 202 A C -0.761 176.912 177.584 0.148 0.000 1.041 202 A CA -0.345 51.837 52.037 0.243 0.000 0.711 202 A CB 1.912 21.103 19.000 0.318 0.000 1.240 202 A HN 0.892 nan 8.150 nan 0.000 0.420 203 T N -1.387 113.257 114.554 0.150 0.000 2.906 203 T HA 0.729 5.079 4.350 0.000 0.000 0.295 203 T C -1.023 173.706 174.700 0.048 0.000 1.061 203 T CA -0.730 61.410 62.100 0.068 0.000 1.000 203 T CB 1.586 70.487 68.868 0.056 0.000 1.103 203 T HN 0.837 nan 8.240 nan 0.000 0.486 204 V N 2.523 122.424 119.914 -0.021 0.000 2.409 204 V HA 0.696 4.816 4.120 0.000 0.000 0.290 204 V C 1.195 177.258 176.094 -0.050 0.000 1.017 204 V CA 0.428 62.686 62.300 -0.070 0.000 0.841 204 V CB 0.335 31.995 31.823 -0.271 0.000 1.003 204 V HN 1.596 nan 8.190 nan 0.000 0.426 205 G N 5.236 114.035 108.800 -0.002 0.000 2.583 205 G HA2 -0.343 3.617 3.960 0.000 0.000 0.292 205 G HA3 -0.343 3.617 3.960 0.000 0.000 0.292 205 G C 0.975 175.875 174.900 -0.001 0.000 1.203 205 G CA 0.909 46.011 45.100 0.002 0.000 0.987 205 G HN 1.308 nan 8.290 nan 0.000 0.554 206 T N -1.805 112.744 114.554 -0.008 0.000 3.081 206 T HA 0.494 4.844 4.350 0.000 0.000 0.250 206 T C 1.097 175.789 174.700 -0.013 0.000 1.100 206 T CA 1.231 63.327 62.100 -0.006 0.000 1.038 206 T CB 0.148 69.013 68.868 -0.005 0.000 0.962 206 T HN 0.765 nan 8.240 nan 0.000 0.516 207 S N 2.369 118.052 115.700 -0.028 0.000 2.523 207 S HA 0.375 4.845 4.470 0.000 0.000 0.275 207 S C 0.125 174.708 174.600 -0.028 0.000 1.281 207 S CA -0.528 57.650 58.200 -0.037 0.000 1.050 207 S CB 0.907 64.067 63.200 -0.066 0.000 0.937 207 S HN 0.383 nan 8.310 nan 0.000 0.492 208 T N 3.075 117.618 114.554 -0.017 0.000 2.782 208 T HA 0.160 4.510 4.350 0.000 0.000 0.298 208 T C 1.550 176.240 174.700 -0.017 0.000 0.944 208 T CA -0.510 61.588 62.100 -0.003 0.000 1.001 208 T CB 0.315 69.186 68.868 0.006 0.000 0.932 208 T HN 0.564 nan 8.240 nan 0.000 0.524 209 V N 0.767 120.668 119.914 -0.022 0.000 3.235 209 V HA 0.625 4.745 4.120 0.000 0.000 0.259 209 V C 0.712 176.782 176.094 -0.039 0.000 1.133 209 V CA 0.456 62.725 62.300 -0.051 0.000 1.128 209 V CB -0.779 30.989 31.823 -0.091 0.000 0.757 209 V HN 0.860 nan 8.190 nan 0.000 0.469 210 A N -0.758 122.063 122.820 0.002 0.000 2.589 210 A HA 0.739 5.059 4.320 0.000 0.000 0.296 210 A C -0.435 177.194 177.584 0.075 0.000 1.062 210 A CA 0.217 52.263 52.037 0.016 0.000 0.686 210 A CB 1.488 20.467 19.000 -0.034 0.000 1.282 210 A HN 0.219 nan 8.150 nan 0.000 0.404 211 S N -0.074 115.675 115.700 0.082 0.000 2.647 211 S HA 0.698 5.168 4.470 0.000 0.000 0.284 211 S C 0.822 175.505 174.600 0.138 0.000 1.134 211 S CA 0.330 58.577 58.200 0.079 0.000 1.027 211 S CB 0.437 63.666 63.200 0.047 0.000 1.180 211 S HN 1.898 nan 8.310 nan 0.000 0.521 212 S N 1.047 116.784 115.700 0.062 0.000 2.558 212 S HA 0.422 4.892 4.470 0.000 0.000 0.288 212 S C -0.455 174.212 174.600 0.112 0.000 1.318 212 S CA -0.304 57.894 58.200 -0.004 0.000 1.056 212 S CB -0.542 62.624 63.200 -0.057 0.000 0.853 212 S HN 0.730 nan 8.310 nan 0.000 0.505 213 F N -1.701 118.201 119.950 -0.080 0.000 2.668 213 F HA 0.708 5.235 4.527 0.000 0.000 0.309 213 F C -1.271 174.497 175.800 -0.053 0.000 1.117 213 F CA -1.352 56.615 58.000 -0.054 0.000 0.951 213 F CB 0.809 39.769 39.000 -0.068 0.000 1.323 213 F HN 0.338 nan 8.300 nan 0.000 0.451 214 D N 0.517 120.986 120.400 0.115 0.000 2.229 214 D HA 0.675 5.315 4.640 0.000 0.000 0.249 214 D C -0.103 176.301 176.300 0.173 0.000 1.027 214 D CA -0.045 53.975 54.000 0.034 0.000 0.923 214 D CB 1.896 42.749 40.800 0.089 0.000 1.174 214 D HN 1.045 nan 8.370 nan 0.000 0.443 215 G N -0.536 108.297 108.800 0.054 0.000 2.682 215 G HA2 0.619 4.579 3.960 0.000 0.000 0.290 215 G HA3 0.619 4.579 3.960 0.000 0.000 0.290 215 G C -1.227 173.700 174.900 0.046 0.000 1.425 215 G CA -0.823 44.355 45.100 0.131 0.000 0.807 215 G HN 0.505 nan 8.290 nan 0.000 0.482 216 I N -1.678 118.911 120.570 0.032 0.000 2.509 216 I HA 0.645 4.815 4.170 0.000 0.000 0.293 216 I C -0.765 175.389 176.117 0.060 0.000 1.020 216 I CA -1.219 60.086 61.300 0.008 0.000 1.088 216 I CB 2.165 40.031 38.000 -0.222 0.000 1.267 216 I HN 0.274 nan 8.210 nan 0.000 0.430 217 L N 5.060 126.392 121.223 0.181 0.000 2.407 217 L HA 0.303 4.643 4.340 0.000 0.000 0.282 217 L C -0.656 176.356 176.870 0.237 0.000 1.110 217 L CA 0.291 55.258 54.840 0.212 0.000 0.863 217 L CB -0.096 42.121 42.059 0.264 0.000 1.207 217 L HN 0.635 nan 8.230 nan 0.000 0.454 218 D N 1.663 122.153 120.400 0.150 0.000 2.440 218 D HA 0.105 4.745 4.640 0.000 0.000 0.252 218 D C 1.193 177.570 176.300 0.129 0.000 1.180 218 D CA -0.405 53.671 54.000 0.126 0.000 0.894 218 D CB 1.496 42.321 40.800 0.042 0.000 1.111 218 D HN 0.537 nan 8.370 nan 0.000 0.544 219 T N -0.093 114.543 114.554 0.137 0.000 3.007 219 T HA -0.011 4.339 4.350 0.000 0.000 0.270 219 T C 1.691 176.493 174.700 0.169 0.000 1.107 219 T CA 0.827 63.016 62.100 0.149 0.000 1.118 219 T CB -0.026 68.950 68.868 0.180 0.000 0.889 219 T HN 0.312 nan 8.240 nan 0.000 0.506 220 G N 0.402 109.287 108.800 0.142 0.000 2.985 220 G HA2 0.270 4.230 3.960 0.000 0.000 0.209 220 G HA3 0.270 4.230 3.960 0.000 0.000 0.209 220 G C 0.228 175.182 174.900 0.090 0.000 1.165 220 G CA -0.096 45.077 45.100 0.121 0.000 0.776 220 G HN 0.515 nan 8.290 nan 0.000 0.541 221 T N 0.085 114.688 114.554 0.082 0.000 2.792 221 T HA 0.359 4.709 4.350 0.000 0.000 0.280 221 T C 1.300 176.022 174.700 0.036 0.000 0.990 221 T CA -0.397 61.727 62.100 0.039 0.000 0.960 221 T CB 1.955 70.828 68.868 0.008 0.000 0.939 221 T HN -0.026 nan 8.240 nan 0.000 0.439 222 T N 3.185 117.726 114.554 -0.021 0.000 2.701 222 T HA 0.069 4.419 4.350 0.000 0.000 0.263 222 T C 1.025 175.643 174.700 -0.136 0.000 1.040 222 T CA 1.090 63.136 62.100 -0.090 0.000 1.147 222 T CB -0.141 68.565 68.868 -0.271 0.000 0.865 222 T HN 0.345 nan 8.240 nan 0.000 0.426 223 L N 0.289 121.415 121.223 -0.161 0.000 2.440 223 L HA 0.556 4.896 4.340 0.000 0.000 0.262 223 L C -0.311 176.578 176.870 0.031 0.000 1.072 223 L CA -1.238 53.542 54.840 -0.100 0.000 0.798 223 L CB 0.399 42.368 42.059 -0.151 0.000 1.307 223 L HN 0.084 nan 8.230 nan 0.000 0.475 224 L N 1.809 123.094 121.223 0.105 0.000 2.270 224 L HA 0.431 4.771 4.340 0.000 0.000 0.286 224 L C -0.585 176.397 176.870 0.186 0.000 1.059 224 L CA 0.330 55.279 54.840 0.181 0.000 0.839 224 L CB -0.008 42.203 42.059 0.253 0.000 1.221 224 L HN 0.252 nan 8.230 nan 0.000 0.431 225 I N 6.235 126.882 120.570 0.128 0.000 2.321 225 I HA 0.330 4.500 4.170 0.000 0.000 0.291 225 I C -0.436 175.765 176.117 0.139 0.000 0.998 225 I CA -0.273 61.111 61.300 0.139 0.000 1.227 225 I CB 0.989 39.048 38.000 0.099 0.000 1.368 225 I HN 0.488 nan 8.210 nan 0.000 0.466 226 L N 7.727 129.058 121.223 0.179 0.000 2.330 226 L HA 0.579 4.919 4.340 0.000 0.000 0.271 226 L C -2.400 174.536 176.870 0.111 0.000 1.013 226 L CA -2.155 52.729 54.840 0.074 0.000 0.816 226 L CB 1.446 43.521 42.059 0.027 0.000 1.287 226 L HN 0.255 nan 8.230 nan 0.000 0.435 227 P HA 0.047 nan 4.420 nan 0.000 0.266 227 P C -0.130 177.192 177.300 0.037 0.000 1.193 227 P CA 0.215 63.337 63.100 0.037 0.000 0.770 227 P CB 0.462 32.153 31.700 -0.015 0.000 0.836 228 N N 1.830 120.549 118.700 0.031 0.000 2.036 228 N HA -0.276 4.464 4.740 0.000 0.000 0.199 228 N C 1.340 176.829 175.510 -0.034 0.000 1.036 228 N CA 1.687 54.726 53.050 -0.018 0.000 0.870 228 N CB -0.489 37.950 38.487 -0.081 0.000 1.055 228 N HN 0.483 nan 8.380 nan 0.000 0.436 229 N N 0.720 119.395 118.700 -0.042 0.000 2.120 229 N HA -0.081 4.659 4.740 0.000 0.000 0.188 229 N C 1.773 177.247 175.510 -0.061 0.000 1.024 229 N CA 0.919 53.940 53.050 -0.048 0.000 0.852 229 N CB -0.337 38.125 38.487 -0.042 0.000 1.003 229 N HN 0.345 nan 8.380 nan 0.000 0.424 230 I N 0.941 121.456 120.570 -0.091 0.000 2.252 230 I HA -0.196 3.974 4.170 0.000 0.000 0.245 230 I C 2.327 178.382 176.117 -0.104 0.000 1.102 230 I CA 0.977 62.185 61.300 -0.154 0.000 1.385 230 I CB -0.364 37.436 38.000 -0.333 0.000 1.064 230 I HN 0.048 nan 8.210 nan 0.000 0.414 231 A N 0.924 123.741 122.820 -0.004 0.000 1.902 231 A HA -0.164 4.156 4.320 0.000 0.000 0.217 231 A C 2.560 180.183 177.584 0.065 0.000 1.181 231 A CA 1.902 54.017 52.037 0.131 0.000 0.623 231 A CB -0.842 18.411 19.000 0.422 0.000 0.818 231 A HN 0.432 nan 8.150 nan 0.000 0.443 232 A N -0.952 121.898 122.820 0.050 0.000 1.933 232 A HA -0.105 4.215 4.320 0.000 0.000 0.218 232 A C 2.474 180.022 177.584 -0.061 0.000 1.175 232 A CA 2.155 54.199 52.037 0.012 0.000 0.628 232 A CB -0.909 18.088 19.000 -0.006 0.000 0.814 232 A HN 0.538 nan 8.150 nan 0.000 0.444 233 S N -0.782 114.869 115.700 -0.082 0.000 2.368 233 S HA -0.111 4.359 4.470 0.000 0.000 0.224 233 S C 1.910 176.412 174.600 -0.163 0.000 1.029 233 S CA 1.534 59.670 58.200 -0.106 0.000 0.988 233 S CB -0.426 62.717 63.200 -0.094 0.000 0.838 233 S HN 0.297 nan 8.310 nan 0.000 0.462 234 V N 2.073 121.859 119.914 -0.214 0.000 2.307 234 V HA -0.107 4.013 4.120 0.000 0.000 0.245 234 V C 2.849 178.743 176.094 -0.333 0.000 1.045 234 V CA 1.735 63.830 62.300 -0.341 0.000 1.024 234 V CB -1.345 30.180 31.823 -0.498 0.000 0.651 234 V HN 0.591 nan 8.190 nan 0.000 0.449 235 A N -0.099 122.552 122.820 -0.282 0.000 1.908 235 A HA -0.253 4.067 4.320 0.000 0.000 0.218 235 A C 2.368 179.896 177.584 -0.092 0.000 1.181 235 A CA 1.917 53.846 52.037 -0.180 0.000 0.627 235 A CB -0.542 18.161 19.000 -0.496 0.000 0.818 235 A HN 0.504 nan 8.150 nan 0.000 0.445 236 R N -0.707 119.727 120.500 -0.110 0.000 2.096 236 R HA -0.095 4.245 4.340 0.000 0.000 0.235 236 R C 2.401 178.629 176.300 -0.120 0.000 1.127 236 R CA 1.127 57.180 56.100 -0.079 0.000 0.968 236 R CB -0.431 29.827 30.300 -0.070 0.000 0.861 236 R HN 0.533 nan 8.270 nan 0.000 0.440 237 A N -0.046 122.633 122.820 -0.236 0.000 1.969 237 A HA -0.137 4.183 4.320 0.000 0.000 0.218 237 A C 1.078 178.381 177.584 -0.468 0.000 1.169 237 A CA 1.114 52.914 52.037 -0.395 0.000 0.635 237 A CB -0.209 18.445 19.000 -0.577 0.000 0.810 237 A HN 0.325 nan 8.150 nan 0.000 0.445 238 Y N -1.188 119.026 120.300 -0.144 0.000 2.467 238 Y HA 0.389 4.939 4.550 0.000 0.000 0.250 238 Y C 1.672 177.543 175.900 -0.048 0.000 1.155 238 Y CA -0.335 57.638 58.100 -0.211 0.000 1.249 238 Y CB -0.020 38.178 38.460 -0.435 0.000 1.146 238 Y HN 0.388 nan 8.280 nan 0.000 0.524 239 G N 0.744 109.611 108.800 0.112 0.000 2.198 239 G HA2 -0.199 3.761 3.960 0.000 0.000 0.260 239 G HA3 -0.199 3.761 3.960 0.000 0.000 0.260 239 G C 0.366 175.351 174.900 0.142 0.000 1.025 239 G CA 0.122 45.298 45.100 0.127 0.000 0.769 239 G HN 0.628 nan 8.290 nan 0.000 0.507 240 A N -0.255 122.642 122.820 0.129 0.000 2.371 240 A HA 0.790 5.110 4.320 0.000 0.000 0.257 240 A C 0.824 178.519 177.584 0.184 0.000 1.089 240 A CA 0.820 52.938 52.037 0.136 0.000 0.794 240 A CB 0.806 19.852 19.000 0.078 0.000 1.029 240 A HN 1.981 nan 8.150 nan 0.000 0.488 241 S N 1.280 117.132 115.700 0.254 0.000 2.472 241 S HA 0.405 4.875 4.470 0.000 0.000 0.303 241 S C -0.634 174.200 174.600 0.390 0.000 1.099 241 S CA -0.702 57.661 58.200 0.271 0.000 1.077 241 S CB 1.298 64.597 63.200 0.166 0.000 1.031 241 S HN 0.703 nan 8.310 nan 0.000 0.487 242 D N 2.233 122.852 120.400 0.364 0.000 2.401 242 D HA 0.128 4.768 4.640 0.000 0.000 0.254 242 D C 0.565 176.903 176.300 0.063 0.000 1.192 242 D CA 0.255 54.348 54.000 0.155 0.000 0.885 242 D CB 0.180 41.055 40.800 0.125 0.000 1.147 242 D HN 0.754 nan 8.370 nan 0.000 0.478 243 N N 1.980 120.674 118.700 -0.011 0.000 2.398 243 N HA 0.121 4.861 4.740 0.000 0.000 0.188 243 N C 1.280 176.794 175.510 0.008 0.000 1.122 243 N CA 0.271 53.323 53.050 0.003 0.000 0.866 243 N CB 0.363 38.837 38.487 -0.021 0.000 0.970 243 N HN 0.644 nan 8.380 nan 0.000 0.462 244 G N 1.914 110.739 108.800 0.041 0.000 2.189 244 G HA2 -0.290 3.670 3.960 0.000 0.000 0.267 244 G HA3 -0.290 3.670 3.960 0.000 0.000 0.267 244 G C 0.305 175.233 174.900 0.046 0.000 0.975 244 G CA 0.861 46.004 45.100 0.071 0.000 0.644 244 G HN 0.607 nan 8.290 nan 0.000 0.537 245 D N -1.173 119.202 120.400 -0.042 0.000 2.501 245 D HA 0.437 5.077 4.640 0.000 0.000 0.224 245 D C 1.545 177.659 176.300 -0.311 0.000 1.202 245 D CA 0.347 54.276 54.000 -0.118 0.000 0.829 245 D CB -0.327 40.420 40.800 -0.089 0.000 1.023 245 D HN 1.473 nan 8.370 nan 0.000 0.499 246 G N 0.082 108.468 108.800 -0.689 0.000 2.176 246 G HA2 -0.222 3.738 3.960 0.000 0.000 0.232 246 G HA3 -0.222 3.738 3.960 0.000 0.000 0.232 246 G C 0.394 174.695 174.900 -0.999 0.000 0.986 246 G CA 0.398 44.697 45.100 -1.335 0.000 0.643 246 G HN 0.904 nan 8.290 nan 0.000 0.522 247 T N -2.047 112.137 114.554 -0.617 0.000 2.930 247 T HA 0.782 5.132 4.350 0.000 0.000 0.290 247 T C -0.621 173.840 174.700 -0.400 0.000 1.052 247 T CA -0.891 60.981 62.100 -0.380 0.000 1.017 247 T CB 2.583 71.347 68.868 -0.173 0.000 1.137 247 T HN 0.477 nan 8.240 nan 0.000 0.511 248 Y N -0.587 119.680 120.300 -0.056 0.000 2.562 248 Y HA 0.596 5.146 4.550 0.000 0.000 0.343 248 Y C 0.565 176.436 175.900 -0.048 0.000 1.025 248 Y CA -0.970 57.116 58.100 -0.023 0.000 1.082 248 Y CB 2.564 40.984 38.460 -0.066 0.000 1.264 248 Y HN 0.680 nan 8.280 nan 0.000 0.478 249 T N 3.772 118.443 114.554 0.195 0.000 2.771 249 T HA 0.587 4.937 4.350 0.000 0.000 0.281 249 T C -0.923 173.856 174.700 0.131 0.000 0.982 249 T CA -0.387 61.788 62.100 0.125 0.000 0.978 249 T CB 0.447 69.380 68.868 0.109 0.000 0.930 249 T HN 0.483 nan 8.240 nan 0.000 0.447 250 I N 1.387 122.018 120.570 0.102 0.000 3.042 250 I HA 0.537 4.707 4.170 0.000 0.000 0.310 250 I C 0.151 176.375 176.117 0.179 0.000 1.117 250 I CA -0.836 60.544 61.300 0.133 0.000 1.003 250 I CB 2.182 40.211 38.000 0.048 0.000 1.228 250 I HN 0.554 nan 8.210 nan 0.000 0.443 251 S N 2.689 118.563 115.700 0.289 0.000 2.549 251 S HA 0.014 4.484 4.470 0.000 0.000 0.286 251 S C 0.969 175.676 174.600 0.178 0.000 1.314 251 S CA -0.398 57.938 58.200 0.228 0.000 1.062 251 S CB 0.451 63.800 63.200 0.249 0.000 0.865 251 S HN 0.744 nan 8.310 nan 0.000 0.498 252 c N 3.038 121.686 118.600 0.080 0.000 2.456 252 c HA 0.077 4.647 4.570 0.000 0.000 0.279 252 c C 1.037 175.130 174.090 0.004 0.000 1.427 252 c CA 0.074 56.431 56.329 0.046 0.000 1.778 252 c CB -1.331 41.190 42.510 0.018 0.000 1.842 252 c HN 0.900 nan 8.230 nan 0.000 0.531 253 D N 0.671 121.037 120.400 -0.056 0.000 2.441 253 D HA 0.115 4.755 4.640 0.000 0.000 0.221 253 D C 1.155 177.233 176.300 -0.369 0.000 1.156 253 D CA 0.171 54.080 54.000 -0.152 0.000 0.896 253 D CB 0.772 41.489 40.800 -0.138 0.000 1.028 253 D HN 0.396 nan 8.370 nan 0.000 0.509 254 T N -0.512 113.887 114.554 -0.259 0.000 3.107 254 T HA -0.042 4.308 4.350 0.000 0.000 0.249 254 T C 1.783 176.340 174.700 -0.240 0.000 1.096 254 T CA 0.398 62.312 62.100 -0.310 0.000 1.012 254 T CB -0.211 68.729 68.868 0.120 0.000 0.977 254 T HN 0.230 nan 8.240 nan 0.000 0.527 255 S N 1.766 117.341 115.700 -0.208 0.000 2.419 255 S HA 0.023 4.493 4.470 0.000 0.000 0.235 255 S C 2.173 176.708 174.600 -0.108 0.000 1.019 255 S CA 0.685 58.816 58.200 -0.114 0.000 0.982 255 S CB -0.676 62.468 63.200 -0.093 0.000 0.789 255 S HN 0.697 nan 8.310 nan 0.000 0.490 256 A N 0.067 122.757 122.820 -0.218 0.000 2.238 256 A HA 0.468 4.788 4.320 0.000 0.000 0.210 256 A C 0.503 178.106 177.584 0.033 0.000 1.179 256 A CA -0.528 51.434 52.037 -0.125 0.000 0.827 256 A CB -0.347 18.540 19.000 -0.188 0.000 0.856 256 A HN 0.535 nan 8.150 nan 0.000 0.488 257 F N 0.763 120.778 119.950 0.109 0.000 2.389 257 F HA 0.333 4.860 4.527 -0.000 0.000 0.337 257 F C 0.779 176.682 175.800 0.173 0.000 1.112 257 F CA -0.612 57.503 58.000 0.192 0.000 1.192 257 F CB 0.934 40.043 39.000 0.181 0.000 1.185 257 F HN -0.084 nan 8.300 nan 0.000 0.552 258 K N 2.839 123.512 120.400 0.456 0.000 2.098 258 K HA 0.350 4.670 4.320 0.000 0.000 0.261 258 K C -2.449 174.335 176.600 0.307 0.000 0.987 258 K CA -1.756 54.693 56.287 0.270 0.000 0.916 258 K CB 0.833 33.433 32.500 0.167 0.000 1.039 258 K HN 0.197 nan 8.250 nan 0.000 0.455 259 P HA 0.008 nan 4.420 nan 0.000 0.272 259 P C -1.023 176.383 177.300 0.176 0.000 1.223 259 P CA -0.518 62.679 63.100 0.161 0.000 0.784 259 P CB 0.448 32.206 31.700 0.097 0.000 0.923 260 L N 3.589 124.903 121.223 0.150 0.000 2.261 260 L HA 0.268 4.608 4.340 0.000 0.000 0.289 260 L C -0.888 176.027 176.870 0.074 0.000 1.059 260 L CA -0.235 54.684 54.840 0.131 0.000 0.816 260 L CB 0.168 42.285 42.059 0.097 0.000 1.191 260 L HN 0.023 nan 8.230 nan 0.000 0.431 261 V N 5.964 125.966 119.914 0.146 0.000 2.427 261 V HA 0.435 4.555 4.120 0.000 0.000 0.286 261 V C -0.228 176.108 176.094 0.404 0.000 1.034 261 V CA -0.507 61.904 62.300 0.185 0.000 0.893 261 V CB 1.169 33.068 31.823 0.127 0.000 0.982 261 V HN 0.443 nan 8.190 nan 0.000 0.452 262 F N 2.245 122.327 119.950 0.220 0.000 2.421 262 F HA 0.503 5.030 4.527 -0.000 0.000 0.337 262 F C 0.628 176.539 175.800 0.186 0.000 1.105 262 F CA -1.119 57.009 58.000 0.212 0.000 1.049 262 F CB 1.910 41.060 39.000 0.251 0.000 1.139 262 F HN 0.436 nan 8.300 nan 0.000 0.479 263 S N 5.042 120.900 115.700 0.263 0.000 2.422 263 S HA 0.736 5.206 4.470 0.000 0.000 0.308 263 S C -0.698 173.986 174.600 0.139 0.000 1.097 263 S CA -0.402 57.890 58.200 0.153 0.000 1.099 263 S CB -0.315 62.930 63.200 0.075 0.000 0.976 263 S HN 0.439 nan 8.310 nan 0.000 0.471 264 I N 4.633 125.349 120.570 0.244 0.000 2.439 264 I HA 0.360 4.530 4.170 0.000 0.000 0.285 264 I C 0.177 176.405 176.117 0.185 0.000 1.021 264 I CA -0.797 60.618 61.300 0.192 0.000 1.091 264 I CB 1.600 39.738 38.000 0.230 0.000 1.242 264 I HN 0.690 nan 8.210 nan 0.000 0.439 265 N N 4.790 123.532 118.700 0.071 0.000 2.716 265 N HA -0.210 4.530 4.740 0.000 0.000 0.250 265 N C 0.875 176.421 175.510 0.060 0.000 1.033 265 N CA 1.451 54.533 53.050 0.053 0.000 0.727 265 N CB -0.607 37.908 38.487 0.047 0.000 0.950 265 N HN 1.157 nan 8.380 nan 0.000 0.541 266 G N -3.064 105.763 108.800 0.045 0.000 2.159 266 G HA2 0.002 3.962 3.960 0.000 0.000 0.256 266 G HA3 0.002 3.962 3.960 0.000 0.000 0.256 266 G C 0.205 175.102 174.900 -0.006 0.000 0.977 266 G CA 0.741 45.852 45.100 0.019 0.000 0.652 266 G HN 1.278 nan 8.290 nan 0.000 0.531 267 A N -0.687 122.129 122.820 -0.007 0.000 2.386 267 A HA 0.904 5.224 4.320 0.000 0.000 0.308 267 A C 0.124 177.503 177.584 -0.341 0.000 1.128 267 A CA 0.351 52.271 52.037 -0.196 0.000 0.789 267 A CB 1.530 20.390 19.000 -0.232 0.000 1.325 267 A HN 0.915 nan 8.150 nan 0.000 0.437 268 S N 0.010 115.395 115.700 -0.526 0.000 2.480 268 S HA 0.738 5.208 4.470 0.000 0.000 0.286 268 S C -1.256 172.880 174.600 -0.773 0.000 1.180 268 S CA 0.034 57.992 58.200 -0.403 0.000 1.075 268 S CB -0.017 63.060 63.200 -0.204 0.000 0.996 268 S HN 0.398 nan 8.310 nan 0.000 0.487 269 F N 1.946 121.979 119.950 0.138 0.000 2.569 269 F HA 0.464 4.991 4.527 0.000 0.000 0.312 269 F C 0.161 176.020 175.800 0.098 0.000 1.109 269 F CA -0.910 57.163 58.000 0.121 0.000 0.919 269 F CB 1.774 40.934 39.000 0.266 0.000 1.211 269 F HN 0.498 nan 8.300 nan 0.000 0.446 270 Q N 0.483 120.355 119.800 0.120 0.000 2.528 270 Q HA 0.855 5.195 4.340 0.000 0.000 0.289 270 Q C -1.955 173.999 176.000 -0.077 0.000 1.091 270 Q CA -1.228 54.590 55.803 0.025 0.000 0.797 270 Q CB 2.708 31.462 28.738 0.027 0.000 1.466 270 Q HN 0.398 nan 8.270 nan 0.000 0.436 271 V N 2.506 122.383 119.914 -0.061 0.000 2.293 271 V HA 0.267 4.387 4.120 0.000 0.000 0.275 271 V C -0.028 176.068 176.094 0.003 0.000 1.021 271 V CA -0.462 61.812 62.300 -0.043 0.000 0.815 271 V CB 0.794 32.599 31.823 -0.030 0.000 1.025 271 V HN 0.861 nan 8.190 nan 0.000 0.448 272 S N 5.711 121.416 115.700 0.008 0.000 2.579 272 S HA 0.240 4.710 4.470 0.000 0.000 0.275 272 S C -1.473 173.163 174.600 0.059 0.000 1.345 272 S CA -0.700 57.522 58.200 0.037 0.000 1.031 272 S CB 0.954 64.170 63.200 0.027 0.000 0.892 272 S HN 0.480 nan 8.310 nan 0.000 0.529 273 P HA -0.213 nan 4.420 nan 0.000 0.216 273 P C 1.286 178.657 177.300 0.117 0.000 1.154 273 P CA 1.799 64.979 63.100 0.133 0.000 0.865 273 P CB -0.195 31.602 31.700 0.162 0.000 0.789 274 D N -1.035 119.415 120.400 0.083 0.000 2.182 274 D HA -0.116 4.524 4.640 0.000 0.000 0.201 274 D C 1.295 177.640 176.300 0.075 0.000 0.986 274 D CA 1.221 55.263 54.000 0.070 0.000 0.847 274 D CB -0.840 39.990 40.800 0.050 0.000 0.942 274 D HN 0.137 nan 8.370 nan 0.000 0.467 275 S N 0.209 115.951 115.700 0.070 0.000 2.522 275 S HA 0.088 4.558 4.470 0.000 0.000 0.227 275 S C 2.062 176.716 174.600 0.089 0.000 0.986 275 S CA -0.080 58.168 58.200 0.080 0.000 0.929 275 S CB -0.113 63.123 63.200 0.061 0.000 0.769 275 S HN 0.280 nan 8.310 nan 0.000 0.529 276 L N 0.949 122.211 121.223 0.066 0.000 2.376 276 L HA 0.068 4.408 4.340 0.000 0.000 0.219 276 L C 0.173 177.066 176.870 0.037 0.000 1.133 276 L CA 0.480 55.337 54.840 0.027 0.000 0.816 276 L CB -0.097 41.879 42.059 -0.139 0.000 0.933 276 L HN 0.113 nan 8.230 nan 0.000 0.449 277 V N -0.108 119.857 119.914 0.084 0.000 2.347 277 V HA 0.057 4.177 4.120 0.000 0.000 0.280 277 V C 0.603 176.776 176.094 0.133 0.000 1.021 277 V CA -0.392 61.961 62.300 0.088 0.000 0.847 277 V CB 1.469 33.341 31.823 0.082 0.000 0.990 277 V HN 0.085 nan 8.190 nan 0.000 0.444 278 F N 4.289 124.229 119.950 -0.016 0.000 2.123 278 F HA 0.307 4.834 4.527 -0.000 0.000 0.289 278 F C 0.910 176.706 175.800 -0.007 0.000 1.099 278 F CA 0.964 58.958 58.000 -0.010 0.000 1.234 278 F CB 0.329 39.315 39.000 -0.023 0.000 1.034 278 F HN 0.505 nan 8.300 nan 0.000 0.479 279 E N -0.239 119.715 120.200 -0.410 0.000 2.383 279 E HA 0.226 4.576 4.350 0.000 0.000 0.275 279 E C -1.625 174.875 176.600 -0.166 0.000 0.918 279 E CA -0.748 55.357 56.400 -0.492 0.000 0.764 279 E CB 2.104 31.325 29.700 -0.799 0.000 1.252 279 E HN 0.215 nan 8.360 nan 0.000 0.449 280 E N 3.065 123.202 120.200 -0.105 0.000 2.199 280 E HA 0.370 4.720 4.350 0.000 0.000 0.265 280 E C -1.836 174.810 176.600 0.077 0.000 0.882 280 E CA -0.595 55.799 56.400 -0.010 0.000 0.759 280 E CB 0.952 30.637 29.700 -0.025 0.000 1.148 280 E HN 0.304 nan 8.360 nan 0.000 0.412 281 F N 4.467 124.375 119.950 -0.070 0.000 2.553 281 F HA 0.237 4.764 4.527 -0.000 0.000 0.335 281 F C -0.506 175.273 175.800 -0.035 0.000 1.148 281 F CA -0.438 57.527 58.000 -0.057 0.000 0.963 281 F CB 1.137 40.103 39.000 -0.055 0.000 1.217 281 F HN 0.676 nan 8.300 nan 0.000 0.441 282 Q N 4.454 123.877 119.800 -0.629 0.000 2.439 282 Q HA -0.208 4.132 4.340 0.000 0.000 0.325 282 Q C 1.101 176.954 176.000 -0.244 0.000 1.372 282 Q CA 1.110 56.599 55.803 -0.524 0.000 0.909 282 Q CB -1.454 26.835 28.738 -0.748 0.000 1.167 282 Q HN 1.431 nan 8.270 nan 0.000 0.418 283 G N -0.949 107.762 108.800 -0.148 0.000 2.155 283 G HA2 -0.321 3.639 3.960 0.000 0.000 0.257 283 G HA3 -0.321 3.639 3.960 0.000 0.000 0.257 283 G C -0.088 174.792 174.900 -0.033 0.000 0.983 283 G CA 0.478 45.533 45.100 -0.075 0.000 0.676 283 G HN 0.334 nan 8.290 nan 0.000 0.528 284 Q N -0.594 119.197 119.800 -0.015 0.000 2.333 284 Q HA 0.560 4.900 4.340 0.000 0.000 0.267 284 Q C -0.426 175.606 176.000 0.053 0.000 1.012 284 Q CA -0.324 55.498 55.803 0.032 0.000 0.824 284 Q CB 2.020 30.790 28.738 0.054 0.000 1.290 284 Q HN 0.300 nan 8.270 nan 0.000 0.449 285 c N 3.176 121.809 118.600 0.055 0.000 2.355 285 c HA 0.556 5.126 4.570 0.000 0.000 0.332 285 c C 0.168 174.295 174.090 0.061 0.000 1.255 285 c CA -0.733 55.627 56.329 0.052 0.000 1.792 285 c CB 0.426 42.969 42.510 0.055 0.000 2.300 285 c HN 0.608 nan 8.230 nan 0.000 0.515 286 I N 3.377 123.981 120.570 0.058 0.000 2.365 286 I HA 0.345 4.515 4.170 0.000 0.000 0.291 286 I C 0.921 177.078 176.117 0.066 0.000 1.004 286 I CA -0.017 61.330 61.300 0.079 0.000 1.311 286 I CB 0.610 38.696 38.000 0.142 0.000 1.401 286 I HN 0.810 nan 8.210 nan 0.000 0.491 287 A N 4.520 127.308 122.820 -0.054 0.000 2.406 287 A HA 0.465 4.785 4.320 0.000 0.000 0.243 287 A C 1.344 178.829 177.584 -0.165 0.000 1.082 287 A CA 0.228 52.115 52.037 -0.250 0.000 0.786 287 A CB 0.075 18.608 19.000 -0.779 0.000 1.029 287 A HN 0.935 nan 8.150 nan 0.000 0.495 288 G N -0.461 108.263 108.800 -0.127 0.000 2.744 288 G HA2 0.292 4.252 3.960 0.000 0.000 0.211 288 G HA3 0.292 4.252 3.960 0.000 0.000 0.211 288 G C 0.191 175.129 174.900 0.064 0.000 1.143 288 G CA 0.653 45.772 45.100 0.031 0.000 0.788 288 G HN 0.754 nan 8.290 nan 0.000 0.534 289 F N -1.178 118.820 119.950 0.081 0.000 2.508 289 F HA 0.850 5.377 4.527 0.000 0.000 0.325 289 F C 0.259 176.189 175.800 0.217 0.000 1.090 289 F CA -1.532 56.540 58.000 0.121 0.000 0.945 289 F CB 1.573 40.644 39.000 0.117 0.000 1.156 289 F HN 0.054 nan 8.300 nan 0.000 0.463 290 G N 0.939 109.935 108.800 0.326 0.000 2.949 290 G HA2 0.635 4.595 3.960 0.000 0.000 0.285 290 G HA3 0.635 4.595 3.960 0.000 0.000 0.285 290 G C -2.281 172.806 174.900 0.313 0.000 1.395 290 G CA -1.004 44.212 45.100 0.193 0.000 0.901 290 G HN 0.938 nan 8.290 nan 0.000 0.519 291 Y N -2.194 118.194 120.300 0.147 0.000 2.576 291 Y HA 0.861 5.411 4.550 -0.000 0.000 0.346 291 Y C 0.086 176.029 175.900 0.072 0.000 1.018 291 Y CA -1.293 56.885 58.100 0.130 0.000 1.050 291 Y CB 1.808 40.332 38.460 0.107 0.000 1.280 291 Y HN 0.936 nan 8.280 nan 0.000 0.474 292 G N 0.346 109.297 108.800 0.253 0.000 2.692 292 G HA2 0.263 4.223 3.960 0.000 0.000 0.291 292 G HA3 0.263 4.223 3.960 0.000 0.000 0.291 292 G C -1.686 173.065 174.900 -0.248 0.000 1.423 292 G CA -1.437 43.619 45.100 -0.073 0.000 0.843 292 G HN 0.788 nan 8.290 nan 0.000 0.486 293 N N 0.769 119.058 118.700 -0.684 0.000 3.091 293 N HA 0.191 4.931 4.740 0.000 0.000 0.301 293 N C -0.426 174.703 175.510 -0.634 0.000 1.325 293 N CA -0.273 52.475 53.050 -0.505 0.000 1.143 293 N CB 0.140 38.385 38.487 -0.403 0.000 1.450 293 N HN 0.374 nan 8.380 nan 0.000 0.542 294 W N -1.655 119.538 121.300 -0.179 0.000 2.820 294 W HA 0.381 5.041 4.660 -0.000 0.000 0.350 294 W C 0.999 177.380 176.519 -0.230 0.000 1.116 294 W CA -1.133 56.027 57.345 -0.308 0.000 1.146 294 W CB 1.195 30.111 29.460 -0.906 0.000 1.433 294 W HN 0.035 nan 8.180 nan 0.000 0.561 295 G N 0.402 109.313 108.800 0.185 0.000 2.880 295 G HA2 0.087 4.047 3.960 0.000 0.000 0.209 295 G HA3 0.087 4.047 3.960 0.000 0.000 0.209 295 G C -0.233 174.821 174.900 0.256 0.000 1.157 295 G CA 0.250 45.472 45.100 0.203 0.000 0.779 295 G HN 0.289 nan 8.290 nan 0.000 0.539 296 F N -1.099 118.986 119.950 0.225 0.000 2.579 296 F HA 0.872 5.399 4.527 -0.000 0.000 0.324 296 F C -0.020 175.843 175.800 0.106 0.000 1.058 296 F CA -2.440 55.645 58.000 0.141 0.000 0.944 296 F CB 1.209 40.243 39.000 0.057 0.000 1.245 296 F HN 0.026 nan 8.300 nan 0.000 0.477 297 A N 1.816 124.783 122.820 0.244 0.000 2.293 297 A HA 0.740 5.060 4.320 0.000 0.000 0.302 297 A C -0.790 176.845 177.584 0.085 0.000 1.119 297 A CA -0.742 51.365 52.037 0.118 0.000 0.823 297 A CB 0.386 19.554 19.000 0.278 0.000 1.097 297 A HN 0.742 nan 8.150 nan 0.000 0.491 298 I N 2.042 122.588 120.570 -0.040 0.000 2.330 298 I HA 0.224 4.394 4.170 0.000 0.000 0.286 298 I C -0.524 175.608 176.117 0.026 0.000 1.025 298 I CA 0.217 61.471 61.300 -0.078 0.000 1.197 298 I CB 1.024 38.887 38.000 -0.229 0.000 1.358 298 I HN 0.440 nan 8.210 nan 0.000 0.467 299 I N 6.570 127.167 120.570 0.045 0.000 2.243 299 I HA 0.231 4.401 4.170 0.000 0.000 0.297 299 I C 1.206 177.388 176.117 0.108 0.000 1.161 299 I CA -0.017 61.325 61.300 0.069 0.000 1.298 299 I CB -0.128 37.843 38.000 -0.048 0.000 1.475 299 I HN 0.668 nan 8.210 nan 0.000 0.561 300 G N 3.095 111.966 108.800 0.118 0.000 2.510 300 G HA2 0.069 4.029 3.960 0.000 0.000 0.280 300 G HA3 0.069 4.029 3.960 0.000 0.000 0.280 300 G C 0.612 175.604 174.900 0.154 0.000 1.386 300 G CA -0.256 44.913 45.100 0.115 0.000 1.047 300 G HN 0.474 nan 8.290 nan 0.000 0.527 301 D N -0.478 119.999 120.400 0.130 0.000 2.172 301 D HA -0.137 4.503 4.640 0.000 0.000 0.196 301 D C 2.608 178.984 176.300 0.126 0.000 0.999 301 D CA 1.805 55.891 54.000 0.143 0.000 0.856 301 D CB -0.612 40.334 40.800 0.243 0.000 0.934 301 D HN 0.309 nan 8.370 nan 0.000 0.453 302 T N 0.250 114.876 114.554 0.120 0.000 2.685 302 T HA -0.220 4.130 4.350 0.000 0.000 0.268 302 T C 1.667 176.439 174.700 0.121 0.000 1.034 302 T CA 1.183 63.355 62.100 0.120 0.000 1.149 302 T CB -0.397 68.547 68.868 0.125 0.000 0.860 302 T HN 0.204 nan 8.240 nan 0.000 0.449 303 F N 0.827 120.780 119.950 0.005 0.000 2.220 303 F HA 0.230 4.757 4.527 -0.000 0.000 0.290 303 F C 1.823 177.601 175.800 -0.038 0.000 1.080 303 F CA 0.658 58.639 58.000 -0.033 0.000 1.318 303 F CB -0.204 38.785 39.000 -0.018 0.000 1.063 303 F HN 0.002 nan 8.300 nan 0.000 0.498 304 L N 1.215 122.494 121.223 0.092 0.000 2.201 304 L HA -0.178 4.162 4.340 0.000 0.000 0.212 304 L C 2.263 179.016 176.870 -0.195 0.000 1.105 304 L CA 1.377 56.172 54.840 -0.076 0.000 0.775 304 L CB -0.827 41.238 42.059 0.009 0.000 0.913 304 L HN 0.192 nan 8.230 nan 0.000 0.440 305 K N -0.925 119.389 120.400 -0.143 0.000 2.525 305 K HA -0.040 4.280 4.320 0.000 0.000 0.192 305 K C 0.937 177.465 176.600 -0.119 0.000 1.029 305 K CA 0.780 56.977 56.287 -0.151 0.000 1.029 305 K CB -0.081 32.398 32.500 -0.036 0.000 0.814 305 K HN 0.337 nan 8.250 nan 0.000 0.503 306 N N 0.567 119.155 118.700 -0.187 0.000 2.250 306 N HA 0.075 4.815 4.740 0.000 0.000 0.190 306 N C -0.651 174.737 175.510 -0.205 0.000 1.116 306 N CA 0.058 53.003 53.050 -0.175 0.000 0.881 306 N CB 0.514 38.866 38.487 -0.225 0.000 1.006 306 N HN 0.243 nan 8.380 nan 0.000 0.491 307 N N 0.344 118.864 118.700 -0.299 0.000 2.454 307 N HA 0.064 4.804 4.740 0.000 0.000 0.291 307 N C -1.546 173.875 175.510 -0.149 0.000 1.079 307 N CA -0.398 52.505 53.050 -0.246 0.000 0.893 307 N CB 1.940 40.108 38.487 -0.531 0.000 1.512 307 N HN 0.056 nan 8.380 nan 0.000 0.497 308 Y N 1.915 122.131 120.300 -0.139 0.000 2.425 308 Y HA 0.231 4.781 4.550 0.000 0.000 0.331 308 Y C -0.376 175.336 175.900 -0.314 0.000 1.157 308 Y CA 0.283 58.301 58.100 -0.136 0.000 1.372 308 Y CB 0.665 39.119 38.460 -0.011 0.000 1.253 308 Y HN 0.200 nan 8.280 nan 0.000 0.536 309 V N 6.713 126.198 119.914 -0.714 0.000 2.638 309 V HA 0.339 4.459 4.120 0.000 0.000 0.306 309 V C -0.999 174.641 176.094 -0.756 0.000 1.052 309 V CA -1.083 60.791 62.300 -0.711 0.000 0.885 309 V CB 1.737 33.045 31.823 -0.857 0.000 0.999 309 V HN 0.538 nan 8.190 nan 0.000 0.424 310 V N 5.040 124.572 119.914 -0.636 0.000 2.350 310 V HA 0.457 4.577 4.120 0.000 0.000 0.276 310 V C -0.550 175.166 176.094 -0.631 0.000 1.028 310 V CA -0.338 61.672 62.300 -0.483 0.000 0.860 310 V CB 1.057 32.644 31.823 -0.392 0.000 0.990 310 V HN 0.649 nan 8.190 nan 0.000 0.453 311 F N 3.891 123.327 119.950 -0.856 0.000 2.411 311 F HA 0.421 4.948 4.527 0.000 0.000 0.355 311 F C 0.659 176.120 175.800 -0.565 0.000 1.117 311 F CA -0.233 57.107 58.000 -1.101 0.000 1.139 311 F CB 0.999 38.681 39.000 -2.198 0.000 1.120 311 F HN 0.426 nan 8.300 nan 0.000 0.493 312 N N 3.646 122.389 118.700 0.072 0.000 2.518 312 N HA 0.076 4.816 4.740 0.000 0.000 0.254 312 N C 0.451 176.268 175.510 0.512 0.000 0.979 312 N CA -0.173 53.018 53.050 0.234 0.000 0.930 312 N CB 1.243 39.815 38.487 0.142 0.000 1.152 312 N HN 0.805 nan 8.380 nan 0.000 0.505 313 Q N 2.517 122.632 119.800 0.525 0.000 2.297 313 Q HA 0.016 4.356 4.340 0.000 0.000 0.204 313 Q C 1.326 177.522 176.000 0.327 0.000 0.962 313 Q CA 1.435 57.510 55.803 0.453 0.000 0.879 313 Q CB 0.040 28.974 28.738 0.327 0.000 0.947 313 Q HN 0.789 nan 8.270 nan 0.000 0.462 314 G N 0.160 109.111 108.800 0.250 0.000 2.414 314 G HA2 -0.202 3.758 3.960 0.000 0.000 0.215 314 G HA3 -0.202 3.758 3.960 0.000 0.000 0.215 314 G C 1.355 176.337 174.900 0.137 0.000 1.188 314 G CA 1.001 46.204 45.100 0.171 0.000 0.783 314 G HN 0.263 nan 8.290 nan 0.000 0.537 315 V N 1.964 121.961 119.914 0.138 0.000 2.237 315 V HA 0.012 4.132 4.120 0.000 0.000 0.245 315 V C -0.508 175.620 176.094 0.056 0.000 1.046 315 V CA 1.473 63.827 62.300 0.090 0.000 1.007 315 V CB -1.544 30.329 31.823 0.084 0.000 0.638 315 V HN 0.409 nan 8.190 nan 0.000 0.445 316 P HA 0.479 nan 4.420 nan 0.000 0.285 316 P C -0.904 176.496 177.300 0.167 0.000 1.269 316 P CA -0.196 63.005 63.100 0.168 0.000 0.844 316 P CB 1.809 33.589 31.700 0.134 0.000 1.094 317 E N -0.452 119.898 120.200 0.251 0.000 2.439 317 E HA 0.565 4.915 4.350 0.000 0.000 0.279 317 E C -1.451 175.223 176.600 0.123 0.000 1.077 317 E CA -1.098 55.393 56.400 0.152 0.000 0.849 317 E CB 1.507 31.244 29.700 0.063 0.000 1.408 317 E HN 0.237 nan 8.360 nan 0.000 0.457 318 V N -2.187 117.703 119.914 -0.041 0.000 3.078 318 V HA 0.643 4.763 4.120 0.000 0.000 0.311 318 V C -1.208 174.727 176.094 -0.265 0.000 1.138 318 V CA -0.843 61.300 62.300 -0.262 0.000 1.007 318 V CB 1.714 33.255 31.823 -0.471 0.000 1.045 318 V HN 0.773 nan 8.190 nan 0.000 0.432 319 Q N 2.180 121.760 119.800 -0.366 0.000 2.321 319 Q HA 0.778 5.118 4.340 0.000 0.000 0.270 319 Q C -1.358 174.387 176.000 -0.424 0.000 1.032 319 Q CA -0.475 55.124 55.803 -0.340 0.000 0.784 319 Q CB 2.757 31.283 28.738 -0.354 0.000 1.264 319 Q HN 0.796 nan 8.270 nan 0.000 0.448 320 I N 1.006 121.357 120.570 -0.365 0.000 2.730 320 I HA 0.898 5.068 4.170 0.000 0.000 0.298 320 I C -0.829 175.178 176.117 -0.182 0.000 1.089 320 I CA -1.016 60.040 61.300 -0.406 0.000 1.041 320 I CB 2.217 39.795 38.000 -0.703 0.000 1.235 320 I HN 0.636 nan 8.210 nan 0.000 0.423 321 A N 4.995 127.741 122.820 -0.123 0.000 2.589 321 A HA 0.816 5.136 4.320 0.000 0.000 0.296 321 A C -3.001 174.675 177.584 0.153 0.000 1.062 321 A CA -1.476 50.605 52.037 0.074 0.000 0.686 321 A CB 1.646 20.516 19.000 -0.218 0.000 1.282 321 A HN 0.351 nan 8.150 nan 0.000 0.404 322 P HA 0.284 nan 4.420 nan 0.000 0.268 322 P C 0.280 177.669 177.300 0.149 0.000 1.205 322 P CA -0.020 63.168 63.100 0.146 0.000 0.771 322 P CB 0.385 32.142 31.700 0.096 0.000 0.858 323 V N 0.009 119.998 119.914 0.124 0.000 2.843 323 V HA 0.405 4.525 4.120 0.000 0.000 0.305 323 V C 0.511 176.667 176.094 0.104 0.000 1.065 323 V CA -0.932 61.469 62.300 0.169 0.000 1.116 323 V CB -0.426 31.520 31.823 0.205 0.000 0.968 323 V HN 0.632 nan 8.190 nan 0.000 0.487 324 A N 4.382 127.239 122.820 0.062 0.000 2.347 324 A HA 0.614 4.934 4.320 0.000 0.000 0.287 324 A C 0.298 177.886 177.584 0.008 0.000 1.199 324 A CA 0.078 52.111 52.037 -0.007 0.000 0.851 324 A CB -0.347 18.596 19.000 -0.096 0.000 1.118 324 A HN 1.266 nan 8.150 nan 0.000 0.525 325 E N 0.000 120.209 120.200 0.016 0.000 2.725 325 E HA 0.000 4.350 4.350 0.000 0.000 0.291 325 E CA 0.000 56.416 56.400 0.027 0.000 0.976 325 E CB 0.000 29.735 29.700 0.058 0.000 0.812 325 E HN 0.000 nan 8.360 nan 0.000 0.440