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 2rfz_1_A DATA FIRST_RESID 2 DATA SEQUENCE RAGNETPENH PPLTWQRcTA PGNcQTVNAE VVIDANWRWL HDDNMQNcYD DATA SEQUENCE GNQWTNAcST ATDcAEKcMI EGAGDYLGTY GASTSGDALT LKFVTKHEYG DATA SEQUENCE TNVGSRFYLM NGPDKYQMFN LMGNELAFDV DLSTVEcGIN SALYFVAMEE DATA SEQUENCE DGGMASYPSN QAGARYGTGY cDAQcARDLK FVGGKANIEG WKSSTSDPNA DATA SEQUENCE GVGPYGSccA EIDVWESNAY AFAFTPHAcT TNEYHVcETT NcGGTYSEDR DATA SEQUENCE FAGKcDANGc DYNPYRMGNP DFYGKGKTLD TSRKFTVVSR FEENKLSQYF DATA SEQUENCE IQDGRKIEIP PPTWEGMPNS SEITPELcST MFDVFNDRNR FEEVGGFEQL DATA SEQUENCE NNALRVPMVL VMSIWDDHYA NMLWLDSIYP PEKEGQPGAA RGDcPTDSGV DATA SEQUENCE PAEVEAQFPD AQVVWSNIRF GPIGSTYDF 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.149 176.300 -0.252 0.000 0.893 2 R CA 0.000 55.985 56.100 -0.192 0.000 0.921 2 R CB 0.000 30.228 30.300 -0.120 0.000 0.687 3 A N 0.278 122.940 122.820 -0.265 0.000 2.312 3 A HA 0.795 5.116 4.320 0.002 0.000 0.326 3 A C 0.006 177.476 177.584 -0.191 0.000 1.172 3 A CA -0.165 51.640 52.037 -0.388 0.000 0.821 3 A CB 1.117 19.730 19.000 -0.646 0.000 1.166 3 A HN 0.737 nan 8.150 nan 0.000 0.493 4 G N -0.024 108.690 108.800 -0.144 0.000 2.377 4 G HA2 0.437 4.398 3.960 0.002 0.000 0.299 4 G HA3 0.437 4.398 3.960 0.002 0.000 0.299 4 G C -0.090 174.881 174.900 0.117 0.000 1.150 4 G CA -0.576 44.570 45.100 0.076 0.000 0.847 4 G HN 0.805 nan 8.290 nan 0.000 0.501 5 N N 0.684 119.464 118.700 0.133 0.000 2.214 5 N HA 0.062 4.803 4.740 0.002 0.000 0.214 5 N C 0.883 176.459 175.510 0.110 0.000 1.132 5 N CA -0.214 52.902 53.050 0.110 0.000 0.856 5 N CB 0.892 39.424 38.487 0.074 0.000 1.020 5 N HN 0.372 nan 8.380 nan 0.000 0.509 6 E N 0.235 120.515 120.200 0.132 0.000 2.268 6 E HA 0.007 4.358 4.350 0.002 0.000 0.195 6 E C -0.144 176.529 176.600 0.121 0.000 0.995 6 E CA 0.970 57.431 56.400 0.101 0.000 0.836 6 E CB 0.168 29.913 29.700 0.075 0.000 0.763 6 E HN 0.167 nan 8.360 nan 0.000 0.491 7 T N 1.609 116.258 114.554 0.158 0.000 2.881 7 T HA 0.419 4.769 4.350 0.002 0.000 0.291 7 T C -2.730 172.062 174.700 0.153 0.000 0.990 7 T CA -1.814 60.370 62.100 0.139 0.000 0.976 7 T CB 2.212 71.168 68.868 0.146 0.000 0.970 7 T HN -0.211 nan 8.240 nan 0.000 0.438 8 P HA 0.360 nan 4.420 nan 0.000 0.272 8 P C -0.453 176.886 177.300 0.064 0.000 1.230 8 P CA -0.461 62.694 63.100 0.091 0.000 0.788 8 P CB 0.558 32.286 31.700 0.047 0.000 0.949 9 E N 2.104 122.296 120.200 -0.014 0.000 2.113 9 E HA 0.254 4.605 4.350 0.002 0.000 0.273 9 E C -1.088 175.404 176.600 -0.180 0.000 0.924 9 E CA -0.477 55.843 56.400 -0.134 0.000 0.764 9 E CB -0.235 29.155 29.700 -0.516 0.000 1.104 9 E HN 0.200 nan 8.360 nan 0.000 0.406 10 N N 3.763 122.467 118.700 0.008 0.000 2.569 10 N HA 0.162 4.903 4.740 0.002 0.000 0.254 10 N C -1.110 174.491 175.510 0.150 0.000 1.004 10 N CA -0.459 52.595 53.050 0.007 0.000 0.904 10 N CB 0.549 39.085 38.487 0.083 0.000 1.165 10 N HN 0.452 nan 8.380 nan 0.000 0.513 11 H N 1.770 120.859 119.070 0.031 0.000 2.944 11 H HA 0.142 4.699 4.556 0.002 0.000 0.278 11 H C -1.768 173.525 175.328 -0.057 0.000 1.083 11 H CA -1.615 54.398 56.048 -0.057 0.000 1.479 11 H CB 0.295 30.018 29.762 -0.065 0.000 1.486 11 H HN 0.295 nan 8.280 nan 0.000 0.493 12 P HA -0.035 nan 4.420 nan 0.000 0.264 12 P C -2.566 174.744 177.300 0.017 0.000 1.183 12 P CA -1.135 61.961 63.100 -0.007 0.000 0.763 12 P CB 0.301 31.952 31.700 -0.082 0.000 0.807 13 P HA 0.203 nan 4.420 nan 0.000 0.285 13 P C -0.951 176.370 177.300 0.035 0.000 1.259 13 P CA -0.259 62.863 63.100 0.037 0.000 0.794 13 P CB 0.781 32.498 31.700 0.028 0.000 0.940 14 L N 3.205 124.467 121.223 0.065 0.000 2.427 14 L HA 0.330 4.671 4.340 0.002 0.000 0.264 14 L C -0.004 176.957 176.870 0.152 0.000 0.989 14 L CA -0.322 54.569 54.840 0.085 0.000 0.865 14 L CB 1.286 43.388 42.059 0.072 0.000 1.209 14 L HN 0.274 nan 8.230 nan 0.000 0.430 15 T N 5.756 120.375 114.554 0.108 0.000 2.853 15 T HA 0.283 4.634 4.350 0.002 0.000 0.298 15 T C -0.454 174.371 174.700 0.208 0.000 0.978 15 T CA -0.025 62.130 62.100 0.091 0.000 1.152 15 T CB -0.078 68.810 68.868 0.034 0.000 0.914 15 T HN 0.606 nan 8.240 nan 0.000 0.539 16 W N 4.876 126.210 121.300 0.057 0.000 3.205 16 W HA 0.648 5.309 4.660 0.001 0.000 0.336 16 W C -1.286 175.284 176.519 0.084 0.000 1.171 16 W CA -1.133 56.263 57.345 0.086 0.000 1.035 16 W CB 0.984 30.526 29.460 0.135 0.000 1.500 16 W HN 0.480 nan 8.180 nan 0.000 0.602 17 Q N 1.721 121.727 119.800 0.343 0.000 2.271 17 Q HA 0.391 4.732 4.340 0.002 0.000 0.268 17 Q C -1.023 175.126 176.000 0.248 0.000 1.021 17 Q CA -0.910 54.906 55.803 0.022 0.000 0.802 17 Q CB 2.833 31.596 28.738 0.041 0.000 1.282 17 Q HN 0.601 nan 8.270 nan 0.000 0.431 18 R N 1.923 122.392 120.500 -0.051 0.000 2.343 18 R HA 0.318 4.659 4.340 0.002 0.000 0.326 18 R C -0.800 175.575 176.300 0.125 0.000 1.055 18 R CA 0.159 56.351 56.100 0.152 0.000 0.961 18 R CB 0.195 30.452 30.300 -0.072 0.000 0.978 18 R HN 0.756 nan 8.270 nan 0.000 0.443 19 c N 2.195 120.912 118.600 0.195 0.000 2.349 19 c HA 0.424 4.995 4.570 0.002 0.000 0.361 19 c C 1.707 175.861 174.090 0.107 0.000 1.189 19 c CA -0.558 55.838 56.329 0.113 0.000 2.155 19 c CB 1.863 44.431 42.510 0.097 0.000 2.336 19 c HN 0.928 nan 8.230 nan 0.000 0.540 20 T N -1.267 113.329 114.554 0.070 0.000 3.058 20 T HA 0.505 4.856 4.350 0.002 0.000 0.247 20 T C 0.240 174.978 174.700 0.063 0.000 0.987 20 T CA 0.611 62.752 62.100 0.069 0.000 1.062 20 T CB 0.121 69.018 68.868 0.048 0.000 1.048 20 T HN 1.043 nan 8.240 nan 0.000 0.468 21 A N 1.421 124.270 122.820 0.048 0.000 2.594 21 A HA 0.805 5.126 4.320 0.002 0.000 0.291 21 A C -3.132 174.472 177.584 0.033 0.000 1.105 21 A CA -1.969 50.093 52.037 0.042 0.000 0.694 21 A CB 0.664 19.683 19.000 0.032 0.000 1.291 21 A HN 0.052 nan 8.150 nan 0.000 0.410 22 P HA 0.232 nan 4.420 nan 0.000 0.271 22 P C 0.995 178.303 177.300 0.013 0.000 1.233 22 P CA 1.785 64.900 63.100 0.026 0.000 0.795 22 P CB 0.303 32.015 31.700 0.019 0.000 0.936 23 G N 0.053 108.860 108.800 0.012 0.000 2.449 23 G HA2 -0.281 3.680 3.960 0.002 0.000 0.304 23 G HA3 -0.281 3.680 3.960 0.002 0.000 0.304 23 G C -0.117 174.786 174.900 0.005 0.000 0.962 23 G CA 0.468 45.574 45.100 0.011 0.000 0.943 23 G HN 0.680 nan 8.290 nan 0.000 0.514 24 N N -2.136 116.564 118.700 0.001 0.000 4.389 24 N HA 0.343 5.084 4.740 0.002 0.000 0.182 24 N C -0.111 175.401 175.510 0.004 0.000 1.101 24 N CA 0.155 53.206 53.050 0.002 0.000 1.036 24 N CB 0.229 38.719 38.487 0.006 0.000 1.596 24 N HN 0.183 nan 8.380 nan 0.000 0.880 25 c N 0.438 119.037 118.600 -0.001 0.000 4.337 25 c HA 0.675 5.246 4.570 0.002 0.000 0.261 25 c C -0.963 173.119 174.090 -0.012 0.000 4.123 25 c CA -0.385 55.947 56.329 0.006 0.000 1.751 25 c CB 1.198 43.714 42.510 0.010 0.000 4.928 25 c HN 0.663 nan 8.230 nan 0.000 0.515 26 Q N 0.330 120.110 119.800 -0.033 0.000 2.429 26 Q HA 0.311 4.652 4.340 0.002 0.000 0.247 26 Q C -1.061 174.852 176.000 -0.145 0.000 0.915 26 Q CA 0.080 55.837 55.803 -0.076 0.000 0.971 26 Q CB 1.778 30.469 28.738 -0.079 0.000 1.468 26 Q HN 0.830 nan 8.270 nan 0.000 0.439 27 T N 0.318 114.788 114.554 -0.140 0.000 2.616 27 T HA 0.229 4.580 4.350 0.002 0.000 0.327 27 T C -0.129 174.355 174.700 -0.360 0.000 1.049 27 T CA -0.233 61.750 62.100 -0.195 0.000 1.022 27 T CB 0.437 69.232 68.868 -0.123 0.000 1.009 27 T HN 0.351 nan 8.240 nan 0.000 0.535 28 V N 1.563 121.210 119.914 -0.444 0.000 2.637 28 V HA 0.210 4.331 4.120 0.002 0.000 0.274 28 V C -0.383 175.507 176.094 -0.339 0.000 1.004 28 V CA -0.799 61.139 62.300 -0.603 0.000 0.894 28 V CB 1.168 32.099 31.823 -1.486 0.000 1.046 28 V HN 0.814 nan 8.190 nan 0.000 0.467 29 N N 3.574 122.163 118.700 -0.185 0.000 2.406 29 N HA 0.467 5.208 4.740 0.002 0.000 0.269 29 N C 0.247 175.737 175.510 -0.032 0.000 1.210 29 N CA 0.116 53.116 53.050 -0.083 0.000 0.966 29 N CB 0.992 39.446 38.487 -0.055 0.000 1.293 29 N HN 0.825 nan 8.380 nan 0.000 0.491 30 A N 2.739 125.575 122.820 0.026 0.000 2.284 30 A HA 0.550 4.871 4.320 0.002 0.000 0.317 30 A C -0.021 177.621 177.584 0.097 0.000 1.120 30 A CA -0.557 51.549 52.037 0.115 0.000 0.900 30 A CB 1.011 20.194 19.000 0.304 0.000 1.319 30 A HN 0.672 nan 8.150 nan 0.000 0.494 31 E N -1.453 118.807 120.200 0.101 0.000 2.440 31 E HA 0.727 5.078 4.350 0.002 0.000 0.263 31 E C -1.313 175.315 176.600 0.047 0.000 0.938 31 E CA -0.945 55.503 56.400 0.079 0.000 0.831 31 E CB 1.543 31.314 29.700 0.118 0.000 1.456 31 E HN 0.656 nan 8.360 nan 0.000 0.427 32 V N -1.459 118.461 119.914 0.009 0.000 3.049 32 V HA 0.708 4.829 4.120 0.002 0.000 0.309 32 V C -0.894 175.103 176.094 -0.162 0.000 1.148 32 V CA -1.001 61.286 62.300 -0.021 0.000 0.990 32 V CB 1.620 33.475 31.823 0.053 0.000 1.039 32 V HN 0.532 nan 8.190 nan 0.000 0.430 33 V N 3.139 122.942 119.914 -0.184 0.000 2.789 33 V HA 0.622 4.743 4.120 0.002 0.000 0.311 33 V C -0.712 175.080 176.094 -0.504 0.000 1.073 33 V CA -0.719 61.375 62.300 -0.344 0.000 0.921 33 V CB 2.076 33.626 31.823 -0.455 0.000 1.009 33 V HN 0.926 nan 8.190 nan 0.000 0.426 34 I N 3.829 123.979 120.570 -0.700 0.000 2.428 34 I HA 0.320 4.491 4.170 0.002 0.000 0.289 34 I C 0.411 176.224 176.117 -0.506 0.000 1.019 34 I CA -0.128 60.497 61.300 -1.125 0.000 1.351 34 I CB 1.207 38.646 38.000 -0.935 0.000 1.412 34 I HN 0.856 nan 8.210 nan 0.000 0.513 35 D N 4.978 125.001 120.400 -0.628 0.000 2.506 35 D HA -0.002 4.639 4.640 0.002 0.000 0.234 35 D C 0.976 177.384 176.300 0.181 0.000 1.143 35 D CA 0.716 54.693 54.000 -0.039 0.000 0.871 35 D CB 1.214 41.933 40.800 -0.135 0.000 1.190 35 D HN 0.625 nan 8.370 nan 0.000 0.459 36 A N 3.392 126.407 122.820 0.325 0.000 2.248 36 A HA -0.137 4.184 4.320 0.002 0.000 0.210 36 A C 1.713 179.505 177.584 0.347 0.000 1.174 36 A CA 0.656 52.880 52.037 0.313 0.000 0.750 36 A CB -0.395 18.774 19.000 0.282 0.000 0.780 36 A HN 0.616 nan 8.150 nan 0.000 0.478 37 N N -1.221 117.778 118.700 0.497 0.000 2.412 37 N HA 0.005 4.746 4.740 0.002 0.000 0.184 37 N C 0.937 176.513 175.510 0.111 0.000 1.101 37 N CA 0.480 53.648 53.050 0.197 0.000 0.881 37 N CB -0.102 38.341 38.487 -0.074 0.000 0.969 37 N HN 0.735 nan 8.380 nan 0.000 0.459 38 W N 1.170 122.495 121.300 0.041 0.000 3.177 38 W HA 0.178 4.839 4.660 0.001 0.000 0.309 38 W C 0.260 176.862 176.519 0.139 0.000 1.224 38 W CA -0.512 56.881 57.345 0.081 0.000 1.718 38 W CB 0.456 29.857 29.460 -0.098 0.000 1.078 38 W HN -0.012 nan 8.180 nan 0.000 0.618 39 R N -0.459 120.234 120.500 0.322 0.000 2.531 39 R HA 0.291 4.631 4.340 0.002 0.000 0.260 39 R C -0.562 175.963 176.300 0.375 0.000 1.144 39 R CA -0.517 55.758 56.100 0.292 0.000 1.171 39 R CB 0.295 30.743 30.300 0.246 0.000 1.199 39 R HN -0.258 nan 8.270 nan 0.000 0.594 40 W N 0.947 122.324 121.300 0.129 0.000 2.417 40 W HA 0.403 5.064 4.660 0.001 0.000 0.317 40 W C -0.601 175.913 176.519 -0.010 0.000 1.121 40 W CA -1.031 56.370 57.345 0.094 0.000 1.208 40 W CB 0.839 30.392 29.460 0.155 0.000 1.253 40 W HN 0.326 nan 8.180 nan 0.000 0.533 41 L N 5.680 126.926 121.223 0.038 0.000 2.313 41 L HA 0.370 4.711 4.340 0.002 0.000 0.283 41 L C -0.236 176.498 176.870 -0.227 0.000 1.013 41 L CA -0.560 54.189 54.840 -0.152 0.000 0.816 41 L CB 1.135 43.145 42.059 -0.082 0.000 1.236 41 L HN 0.615 nan 8.230 nan 0.000 0.419 42 H N 0.401 119.433 119.070 -0.063 0.000 2.984 42 H HA 0.603 5.160 4.556 0.002 0.000 0.277 42 H C -1.525 173.786 175.328 -0.030 0.000 1.502 42 H CA -1.064 54.924 56.048 -0.100 0.000 1.195 42 H CB 0.686 30.359 29.762 -0.149 0.000 1.866 42 H HN 0.414 nan 8.280 nan 0.000 0.594 43 D N -0.869 119.675 120.400 0.240 0.000 2.650 43 D HA 0.098 4.739 4.640 0.002 0.000 0.255 43 D C 0.247 176.648 176.300 0.170 0.000 1.135 43 D CA -0.093 54.009 54.000 0.171 0.000 1.099 43 D CB 0.609 41.456 40.800 0.078 0.000 1.273 43 D HN 0.643 nan 8.370 nan 0.000 0.628 44 D N 0.132 120.582 120.400 0.085 0.000 2.103 44 D HA -0.238 4.403 4.640 0.002 0.000 0.190 44 D C 0.647 176.942 176.300 -0.009 0.000 0.997 44 D CA 1.316 55.341 54.000 0.041 0.000 0.833 44 D CB -1.182 39.634 40.800 0.025 0.000 0.961 44 D HN 0.369 nan 8.370 nan 0.000 0.447 45 N N -0.516 118.176 118.700 -0.013 0.000 2.509 45 N HA 0.211 4.952 4.740 0.002 0.000 0.239 45 N C -0.660 174.811 175.510 -0.065 0.000 1.215 45 N CA -0.172 52.857 53.050 -0.035 0.000 0.882 45 N CB -0.390 38.083 38.487 -0.022 0.000 1.189 45 N HN 0.017 nan 8.380 nan 0.000 0.490 46 M N 0.311 119.844 119.600 -0.112 0.000 4.047 46 M HA -0.284 4.196 4.480 0.002 0.000 0.157 46 M C -0.468 175.750 176.300 -0.137 0.000 1.532 46 M CA 1.205 56.386 55.300 -0.198 0.000 1.097 46 M CB -0.520 31.957 32.600 -0.206 0.000 1.346 46 M HN 0.461 nan 8.290 nan 0.000 0.190 47 Q N 2.319 122.029 119.800 -0.150 0.000 3.289 47 Q HA 0.188 4.529 4.340 0.002 0.000 0.158 47 Q C -1.277 174.628 176.000 -0.159 0.000 1.008 47 Q CA 0.012 55.710 55.803 -0.175 0.000 1.146 47 Q CB 0.273 28.940 28.738 -0.119 0.000 2.055 47 Q HN 0.800 nan 8.270 nan 0.000 0.581 48 N N 2.250 120.772 118.700 -0.298 0.000 2.292 48 N HA -0.007 4.734 4.740 0.002 0.000 0.258 48 N C 0.229 175.648 175.510 -0.151 0.000 1.261 48 N CA 0.800 53.650 53.050 -0.333 0.000 0.845 48 N CB 0.362 38.591 38.487 -0.429 0.000 1.064 48 N HN 0.638 nan 8.380 nan 0.000 0.471 49 c N 1.946 120.484 118.600 -0.105 0.000 2.673 49 c HA 0.108 4.679 4.570 0.002 0.000 0.264 49 c C -0.095 174.000 174.090 0.007 0.000 1.304 49 c CA 0.006 56.353 56.329 0.030 0.000 1.727 49 c CB -1.380 41.192 42.510 0.104 0.000 1.932 49 c HN 0.700 nan 8.230 nan 0.000 0.563 50 Y N 0.657 120.730 120.300 -0.379 0.000 2.287 50 Y HA 0.399 4.949 4.550 0.001 0.000 0.321 50 Y C -1.329 174.360 175.900 -0.352 0.000 1.173 50 Y CA -0.808 56.947 58.100 -0.575 0.000 1.124 50 Y CB 0.241 38.035 38.460 -1.109 0.000 1.201 50 Y HN 0.003 nan 8.280 nan 0.000 0.421 51 D N 3.477 123.554 120.400 -0.538 0.000 2.192 51 D HA 0.577 5.218 4.640 0.002 0.000 0.246 51 D C 0.769 176.779 176.300 -0.484 0.000 1.042 51 D CA 1.471 55.261 54.000 -0.350 0.000 0.847 51 D CB 1.953 42.628 40.800 -0.209 0.000 1.186 51 D HN 0.967 nan 8.370 nan 0.000 0.461 52 G N 4.104 112.757 108.800 -0.244 0.000 2.614 52 G HA2 -0.398 3.563 3.960 0.002 0.000 0.303 52 G HA3 -0.398 3.563 3.960 0.002 0.000 0.303 52 G C 0.777 175.461 174.900 -0.360 0.000 1.270 52 G CA 0.921 45.903 45.100 -0.197 0.000 0.988 52 G HN 0.711 nan 8.290 nan 0.000 0.551 53 N N 0.173 118.750 118.700 -0.205 0.000 2.398 53 N HA 0.266 5.007 4.740 0.002 0.000 0.188 53 N C 0.868 176.355 175.510 -0.040 0.000 1.122 53 N CA 0.833 53.880 53.050 -0.005 0.000 0.866 53 N CB 0.421 38.972 38.487 0.107 0.000 0.970 53 N HN 0.707 nan 8.380 nan 0.000 0.462 54 Q N -0.355 119.181 119.800 -0.440 0.000 2.345 54 Q HA 0.284 4.625 4.340 0.002 0.000 0.268 54 Q C -1.025 174.644 176.000 -0.552 0.000 1.054 54 Q CA -1.035 54.648 55.803 -0.199 0.000 0.835 54 Q CB 1.537 30.268 28.738 -0.012 0.000 1.339 54 Q HN 0.207 nan 8.270 nan 0.000 0.447 55 W N 0.895 122.123 121.300 -0.120 0.000 1.992 55 W HA 0.161 4.822 4.660 0.002 0.000 0.360 55 W C 0.860 177.331 176.519 -0.079 0.000 1.369 55 W CA 0.113 57.452 57.345 -0.010 0.000 1.403 55 W CB 0.448 29.894 29.460 -0.022 0.000 1.215 55 W HN 0.514 nan 8.180 nan 0.000 0.643 56 T N -2.136 112.557 114.554 0.231 0.000 2.940 56 T HA 0.296 4.647 4.350 0.002 0.000 0.288 56 T C 0.426 175.183 174.700 0.095 0.000 1.045 56 T CA -0.765 61.389 62.100 0.089 0.000 1.018 56 T CB 1.254 70.133 68.868 0.018 0.000 1.151 56 T HN 0.345 nan 8.240 nan 0.000 0.529 57 N N 0.223 118.951 118.700 0.047 0.000 2.289 57 N HA 0.033 4.774 4.740 0.002 0.000 0.184 57 N C 2.155 177.687 175.510 0.037 0.000 1.016 57 N CA 1.272 54.344 53.050 0.036 0.000 0.872 57 N CB -0.484 38.014 38.487 0.019 0.000 0.973 57 N HN 0.785 nan 8.380 nan 0.000 0.433 58 A N -0.357 122.486 122.820 0.039 0.000 1.958 58 A HA -0.148 4.173 4.320 0.002 0.000 0.221 58 A C 1.180 178.798 177.584 0.057 0.000 1.178 58 A CA 0.948 53.010 52.037 0.042 0.000 0.642 58 A CB -0.741 18.283 19.000 0.039 0.000 0.816 58 A HN 0.407 nan 8.150 nan 0.000 0.453 59 c N -1.994 116.656 118.600 0.084 0.000 2.364 59 c HA 0.650 5.221 4.570 0.002 0.000 0.356 59 c C 1.928 176.018 174.090 -0.000 0.000 1.201 59 c CA 0.257 56.625 56.329 0.065 0.000 2.227 59 c CB 1.631 44.232 42.510 0.152 0.000 2.387 59 c HN 0.597 nan 8.230 nan 0.000 0.546 60 S N 0.461 116.134 115.700 -0.046 0.000 2.784 60 S HA 0.265 4.736 4.470 0.002 0.000 0.266 60 S C 0.218 174.757 174.600 -0.102 0.000 1.079 60 S CA 0.695 58.859 58.200 -0.059 0.000 0.989 60 S CB 0.202 63.387 63.200 -0.026 0.000 0.926 60 S HN 0.947 nan 8.310 nan 0.000 0.497 61 T N -1.004 113.483 114.554 -0.112 0.000 2.769 61 T HA 0.739 5.090 4.350 0.002 0.000 0.306 61 T C 1.036 175.669 174.700 -0.112 0.000 1.400 61 T CA -0.215 61.819 62.100 -0.110 0.000 1.007 61 T CB 0.787 69.628 68.868 -0.044 0.000 1.392 61 T HN 0.246 nan 8.240 nan 0.000 0.500 62 A N 0.639 123.417 122.820 -0.071 0.000 1.927 62 A HA -0.091 4.230 4.320 0.002 0.000 0.220 62 A C 2.194 179.797 177.584 0.032 0.000 1.185 62 A CA 2.788 54.812 52.037 -0.021 0.000 0.639 62 A CB -1.577 17.465 19.000 0.070 0.000 0.820 62 A HN 0.852 nan 8.150 nan 0.000 0.451 63 T N -0.076 114.495 114.554 0.028 0.000 2.781 63 T HA -0.071 4.280 4.350 0.002 0.000 0.252 63 T C 1.603 176.332 174.700 0.049 0.000 1.039 63 T CA 1.248 63.374 62.100 0.044 0.000 1.147 63 T CB -0.374 68.512 68.868 0.029 0.000 0.865 63 T HN 0.808 nan 8.240 nan 0.000 0.423 64 D N 0.391 120.808 120.400 0.028 0.000 2.378 64 D HA -0.011 4.630 4.640 0.002 0.000 0.227 64 D C 1.673 178.005 176.300 0.053 0.000 1.012 64 D CA 0.247 54.265 54.000 0.031 0.000 0.905 64 D CB -1.013 39.796 40.800 0.015 0.000 0.895 64 D HN 0.334 nan 8.370 nan 0.000 0.532 65 c N -0.174 118.470 118.600 0.072 0.000 2.533 65 c HA 0.455 5.025 4.570 0.002 0.000 0.272 65 c C 2.686 176.952 174.090 0.294 0.000 1.371 65 c CA 0.556 56.971 56.329 0.145 0.000 1.758 65 c CB -0.703 41.825 42.510 0.030 0.000 1.972 65 c HN 0.535 nan 8.230 nan 0.000 0.522 66 A N 0.334 123.296 122.820 0.238 0.000 2.044 66 A HA 0.018 4.339 4.320 0.002 0.000 0.213 66 A C 1.754 179.347 177.584 0.015 0.000 1.169 66 A CA 0.721 52.827 52.037 0.115 0.000 0.724 66 A CB -0.284 18.760 19.000 0.074 0.000 0.840 66 A HN 0.635 nan 8.150 nan 0.000 0.463 67 E N -0.805 119.416 120.200 0.036 0.000 2.479 67 E HA 0.031 4.382 4.350 0.002 0.000 0.193 67 E C 1.505 178.118 176.600 0.022 0.000 1.049 67 E CA 0.588 56.996 56.400 0.013 0.000 0.870 67 E CB 0.243 29.951 29.700 0.013 0.000 0.944 67 E HN 0.646 nan 8.360 nan 0.000 0.492 68 K N -0.374 120.053 120.400 0.045 0.000 2.380 68 K HA 0.125 4.446 4.320 0.002 0.000 0.200 68 K C 0.408 177.042 176.600 0.057 0.000 1.201 68 K CA 0.232 56.548 56.287 0.049 0.000 0.916 68 K CB 0.528 33.062 32.500 0.057 0.000 1.187 68 K HN 0.022 nan 8.250 nan 0.000 0.498 69 c N 1.733 120.382 118.600 0.082 0.000 2.365 69 c HA 0.658 5.229 4.570 0.002 0.000 0.374 69 c C 0.058 174.131 174.090 -0.028 0.000 1.318 69 c CA -0.848 55.517 56.329 0.061 0.000 2.239 69 c CB 0.714 43.323 42.510 0.165 0.000 2.144 69 c HN 0.601 nan 8.230 nan 0.000 0.581 70 M N 0.274 119.795 119.600 -0.132 0.000 2.682 70 M HA 0.731 5.212 4.480 0.002 0.000 0.272 70 M C -1.742 174.383 176.300 -0.291 0.000 1.232 70 M CA -0.505 54.666 55.300 -0.215 0.000 0.849 70 M CB 1.335 33.828 32.600 -0.178 0.000 1.695 70 M HN 0.492 nan 8.290 nan 0.000 0.481 71 I N -0.815 119.599 120.570 -0.260 0.000 2.797 71 I HA 0.668 4.839 4.170 0.002 0.000 0.307 71 I C -0.400 175.612 176.117 -0.175 0.000 1.033 71 I CA -0.681 60.515 61.300 -0.173 0.000 1.071 71 I CB 1.651 39.613 38.000 -0.064 0.000 1.255 71 I HN 0.558 nan 8.210 nan 0.000 0.445 72 E N 1.623 121.855 120.200 0.053 0.000 2.244 72 E HA 0.443 4.794 4.350 0.002 0.000 0.266 72 E C -0.258 176.544 176.600 0.336 0.000 0.914 72 E CA -0.752 55.764 56.400 0.192 0.000 0.794 72 E CB 2.179 32.051 29.700 0.287 0.000 1.210 72 E HN 0.855 nan 8.360 nan 0.000 0.414 73 G N 0.187 109.211 108.800 0.373 0.000 2.690 73 G HA2 0.197 4.157 3.960 0.002 0.000 0.239 73 G HA3 0.197 4.157 3.960 0.002 0.000 0.239 73 G C 0.544 175.507 174.900 0.105 0.000 1.233 73 G CA 0.295 45.550 45.100 0.259 0.000 0.847 73 G HN 0.466 nan 8.290 nan 0.000 0.588 74 A N 0.592 123.365 122.820 -0.078 0.000 2.276 74 A HA 0.527 4.848 4.320 0.002 0.000 0.212 74 A C 1.785 179.260 177.584 -0.182 0.000 1.230 74 A CA 1.204 53.098 52.037 -0.238 0.000 0.844 74 A CB -1.148 17.298 19.000 -0.922 0.000 0.860 74 A HN 2.510 nan 8.150 nan 0.000 0.486 75 G N 0.643 109.386 108.800 -0.094 0.000 2.564 75 G HA2 -0.303 3.658 3.960 0.002 0.000 0.273 75 G HA3 -0.303 3.658 3.960 0.002 0.000 0.273 75 G C -0.131 174.712 174.900 -0.095 0.000 1.242 75 G CA 0.167 45.222 45.100 -0.076 0.000 0.951 75 G HN 0.973 nan 8.290 nan 0.000 0.564 76 D N 0.315 120.682 120.400 -0.056 0.000 2.339 76 D HA 0.283 4.924 4.640 0.002 0.000 0.241 76 D C 0.969 177.317 176.300 0.079 0.000 1.183 76 D CA -0.424 53.587 54.000 0.019 0.000 0.859 76 D CB 0.480 41.289 40.800 0.015 0.000 1.067 76 D HN 0.458 nan 8.370 nan 0.000 0.484 77 Y N 2.116 122.514 120.300 0.163 0.000 2.483 77 Y HA -0.153 4.398 4.550 0.001 0.000 0.291 77 Y C 2.016 178.041 175.900 0.208 0.000 1.143 77 Y CA 0.492 58.743 58.100 0.252 0.000 1.289 77 Y CB 0.272 38.865 38.460 0.222 0.000 0.983 77 Y HN 0.470 nan 8.280 nan 0.000 0.556 78 L N -1.296 120.078 121.223 0.251 0.000 2.102 78 L HA 0.039 4.379 4.340 0.002 0.000 0.202 78 L C 2.148 179.080 176.870 0.102 0.000 1.076 78 L CA 1.823 56.757 54.840 0.157 0.000 0.761 78 L CB -0.954 41.166 42.059 0.103 0.000 0.921 78 L HN 0.267 nan 8.230 nan 0.000 0.444 79 G N -1.705 107.123 108.800 0.047 0.000 2.603 79 G HA2 -0.102 3.859 3.960 0.002 0.000 0.214 79 G HA3 -0.102 3.859 3.960 0.002 0.000 0.214 79 G C 1.317 176.164 174.900 -0.088 0.000 1.140 79 G CA 0.794 45.885 45.100 -0.015 0.000 0.800 79 G HN 0.393 nan 8.290 nan 0.000 0.533 80 T N -0.886 113.577 114.554 -0.151 0.000 3.040 80 T HA 0.150 4.501 4.350 0.002 0.000 0.252 80 T C 0.909 175.317 174.700 -0.487 0.000 1.064 80 T CA 0.517 62.342 62.100 -0.458 0.000 1.110 80 T CB 0.089 68.589 68.868 -0.613 0.000 0.921 80 T HN 0.342 nan 8.240 nan 0.000 0.480 81 Y N -0.353 120.008 120.300 0.102 0.000 2.825 81 Y HA 0.450 5.001 4.550 0.001 0.000 0.259 81 Y C 1.550 177.573 175.900 0.205 0.000 1.113 81 Y CA -0.580 57.636 58.100 0.194 0.000 1.241 81 Y CB 0.557 39.166 38.460 0.249 0.000 1.331 81 Y HN 0.201 nan 8.280 nan 0.000 0.570 82 G N 1.030 109.986 108.800 0.261 0.000 2.166 82 G HA2 -0.248 3.713 3.960 0.002 0.000 0.260 82 G HA3 -0.248 3.713 3.960 0.002 0.000 0.260 82 G C 0.393 175.392 174.900 0.165 0.000 0.986 82 G CA 0.202 45.417 45.100 0.192 0.000 0.683 82 G HN 0.678 nan 8.290 nan 0.000 0.527 83 A N -0.072 122.891 122.820 0.238 0.000 2.409 83 A HA 0.804 5.125 4.320 0.002 0.000 0.262 83 A C 0.696 178.304 177.584 0.040 0.000 1.113 83 A CA 0.900 52.995 52.037 0.097 0.000 0.790 83 A CB 0.715 19.942 19.000 0.378 0.000 1.046 83 A HN 2.113 nan 8.150 nan 0.000 0.496 84 S N 1.881 117.524 115.700 -0.095 0.000 2.511 84 S HA 0.393 4.864 4.470 0.002 0.000 0.283 84 S C -0.729 173.817 174.600 -0.090 0.000 1.078 84 S CA -0.226 57.943 58.200 -0.052 0.000 0.994 84 S CB 0.756 63.955 63.200 -0.002 0.000 1.171 84 S HN 0.882 nan 8.310 nan 0.000 0.444 85 T N 2.600 117.106 114.554 -0.080 0.000 2.875 85 T HA 0.704 5.055 4.350 0.002 0.000 0.284 85 T C -0.273 174.414 174.700 -0.022 0.000 0.995 85 T CA -0.107 61.958 62.100 -0.059 0.000 1.060 85 T CB 1.310 70.140 68.868 -0.064 0.000 0.967 85 T HN 1.156 nan 8.240 nan 0.000 0.476 86 S N 2.986 118.680 115.700 -0.010 0.000 2.293 86 S HA 0.554 5.025 4.470 0.002 0.000 0.154 86 S C 0.801 175.406 174.600 0.008 0.000 1.602 86 S CA 0.417 58.617 58.200 0.000 0.000 1.260 86 S CB -0.468 62.732 63.200 -0.001 0.000 1.270 86 S HN 1.304 nan 8.310 nan 0.000 0.416 87 G N 4.657 113.464 108.800 0.012 0.000 3.487 87 G HA2 -0.363 3.598 3.960 0.002 0.000 0.295 87 G HA3 -0.363 3.598 3.960 0.002 0.000 0.295 87 G C 0.660 175.579 174.900 0.031 0.000 1.454 87 G CA 0.860 45.971 45.100 0.018 0.000 1.039 87 G HN 0.853 nan 8.290 nan 0.000 0.624 88 D N 1.698 122.121 120.400 0.039 0.000 2.388 88 D HA 0.507 5.148 4.640 0.002 0.000 0.208 88 D C 1.219 177.555 176.300 0.060 0.000 1.035 88 D CA 1.244 55.282 54.000 0.063 0.000 0.875 88 D CB -0.216 40.625 40.800 0.069 0.000 0.984 88 D HN 1.236 nan 8.370 nan 0.000 0.508 89 A N 1.117 123.958 122.820 0.036 0.000 2.289 89 A HA 0.495 4.815 4.320 0.002 0.000 0.298 89 A C -0.640 176.947 177.584 0.006 0.000 1.208 89 A CA -0.599 51.455 52.037 0.027 0.000 0.845 89 A CB 0.489 19.492 19.000 0.005 0.000 1.125 89 A HN 0.272 nan 8.150 nan 0.000 0.517 90 L N 3.800 125.033 121.223 0.017 0.000 2.272 90 L HA 0.408 4.749 4.340 0.002 0.000 0.284 90 L C 0.256 177.111 176.870 -0.025 0.000 1.045 90 L CA 0.372 55.190 54.840 -0.036 0.000 0.842 90 L CB 0.739 42.758 42.059 -0.066 0.000 1.224 90 L HN 0.674 nan 8.230 nan 0.000 0.430 91 T N 5.426 119.934 114.554 -0.077 0.000 2.899 91 T HA 0.514 4.865 4.350 0.002 0.000 0.295 91 T C -0.274 174.363 174.700 -0.105 0.000 1.033 91 T CA -0.137 61.910 62.100 -0.087 0.000 1.084 91 T CB 0.750 69.582 68.868 -0.060 0.000 0.979 91 T HN 0.444 nan 8.240 nan 0.000 0.532 92 L N 2.083 123.270 121.223 -0.060 0.000 2.470 92 L HA 0.475 4.816 4.340 0.002 0.000 0.268 92 L C -0.664 176.256 176.870 0.082 0.000 0.964 92 L CA -1.035 53.808 54.840 0.005 0.000 0.839 92 L CB 2.210 44.320 42.059 0.085 0.000 1.276 92 L HN 0.444 nan 8.230 nan 0.000 0.403 93 K N 1.228 121.714 120.400 0.144 0.000 2.123 93 K HA 0.333 4.654 4.320 0.002 0.000 0.259 93 K C 0.163 176.946 176.600 0.305 0.000 0.960 93 K CA -0.444 55.953 56.287 0.183 0.000 0.872 93 K CB 1.542 34.131 32.500 0.147 0.000 1.079 93 K HN 0.291 nan 8.250 nan 0.000 0.440 94 F N 1.718 121.742 119.950 0.122 0.000 2.123 94 F HA 0.157 4.685 4.527 0.002 0.000 0.289 94 F C 0.154 176.052 175.800 0.164 0.000 1.099 94 F CA 0.500 58.592 58.000 0.154 0.000 1.234 94 F CB 0.478 39.551 39.000 0.122 0.000 1.034 94 F HN 0.139 nan 8.300 nan 0.000 0.479 95 V N 2.353 122.274 119.914 0.011 0.000 2.334 95 V HA 0.331 4.452 4.120 0.002 0.000 0.281 95 V C -0.651 175.442 176.094 -0.001 0.000 1.016 95 V CA -0.452 61.767 62.300 -0.135 0.000 0.832 95 V CB 0.748 32.450 31.823 -0.201 0.000 0.999 95 V HN 0.329 nan 8.190 nan 0.000 0.439 96 T N 2.726 117.289 114.554 0.016 0.000 2.824 96 T HA 0.726 5.077 4.350 0.002 0.000 0.282 96 T C -0.659 174.042 174.700 0.001 0.000 0.993 96 T CA -1.101 61.023 62.100 0.039 0.000 0.967 96 T CB 1.939 70.862 68.868 0.091 0.000 0.960 96 T HN 0.474 nan 8.240 nan 0.000 0.441 97 K N 3.103 123.495 120.400 -0.014 0.000 2.206 97 K HA 0.575 4.896 4.320 0.002 0.000 0.264 97 K C 0.046 176.623 176.600 -0.038 0.000 0.967 97 K CA -0.858 55.388 56.287 -0.068 0.000 0.844 97 K CB 0.974 33.437 32.500 -0.062 0.000 1.099 97 K HN 0.910 nan 8.250 nan 0.000 0.441 98 H N -0.393 118.598 119.070 -0.133 0.000 2.977 98 H HA 0.328 4.885 4.556 0.002 0.000 0.350 98 H C 0.033 175.207 175.328 -0.256 0.000 1.238 98 H CA -0.740 55.187 56.048 -0.200 0.000 1.124 98 H CB 1.225 30.835 29.762 -0.253 0.000 1.866 98 H HN 0.594 nan 8.280 nan 0.000 0.550 99 E N 0.555 120.634 120.200 -0.201 0.000 2.119 99 E HA -0.256 4.094 4.350 0.002 0.000 0.221 99 E C -0.400 176.007 176.600 -0.322 0.000 1.062 99 E CA 3.010 59.179 56.400 -0.386 0.000 0.894 99 E CB -0.193 29.006 29.700 -0.835 0.000 0.785 99 E HN 0.587 nan 8.360 nan 0.000 0.472 100 Y N -2.063 118.291 120.300 0.090 0.000 2.535 100 Y HA 0.691 5.241 4.550 0.001 0.000 0.351 100 Y C 0.119 175.959 175.900 -0.099 0.000 1.050 100 Y CA -0.489 57.599 58.100 -0.021 0.000 1.168 100 Y CB 0.919 39.403 38.460 0.040 0.000 1.116 100 Y HN 0.153 nan 8.280 nan 0.000 0.654 101 G N -0.264 108.242 108.800 -0.490 0.000 2.348 101 G HA2 0.539 4.500 3.960 0.002 0.000 0.296 101 G HA3 0.539 4.500 3.960 0.002 0.000 0.296 101 G C -1.130 173.382 174.900 -0.646 0.000 1.258 101 G CA -0.816 43.967 45.100 -0.528 0.000 0.868 101 G HN 0.160 nan 8.290 nan 0.000 0.488 102 T N 0.636 114.989 114.554 -0.336 0.000 3.865 102 T HA 0.179 4.530 4.350 0.002 0.000 0.234 102 T C -0.619 174.075 174.700 -0.010 0.000 0.584 102 T CA -0.673 61.320 62.100 -0.179 0.000 1.058 102 T CB 0.201 68.991 68.868 -0.130 0.000 1.174 102 T HN 0.834 nan 8.240 nan 0.000 0.514 103 N N 1.774 120.514 118.700 0.068 0.000 2.492 103 N HA 0.332 5.073 4.740 0.002 0.000 0.262 103 N C -0.395 175.228 175.510 0.188 0.000 1.202 103 N CA 0.108 53.265 53.050 0.178 0.000 0.926 103 N CB 0.628 39.248 38.487 0.221 0.000 1.078 103 N HN 0.280 nan 8.380 nan 0.000 0.454 104 V N 2.512 122.586 119.914 0.268 0.000 2.376 104 V HA 0.655 4.776 4.120 0.002 0.000 0.287 104 V C 0.810 177.206 176.094 0.502 0.000 1.015 104 V CA -0.484 61.967 62.300 0.252 0.000 0.834 104 V CB 0.363 32.295 31.823 0.181 0.000 1.001 104 V HN 1.028 nan 8.190 nan 0.000 0.428 105 G N 4.744 113.893 108.800 0.582 0.000 3.147 105 G HA2 0.055 4.016 3.960 0.002 0.000 0.605 105 G HA3 0.055 4.016 3.960 0.002 0.000 0.605 105 G C -0.139 175.207 174.900 0.743 0.000 1.632 105 G CA 0.140 45.664 45.100 0.705 0.000 1.148 105 G HN 1.616 nan 8.290 nan 0.000 0.587 106 S N 0.177 116.152 115.700 0.459 0.000 2.656 106 S HA 0.849 5.320 4.470 0.002 0.000 0.273 106 S C -0.587 173.878 174.600 -0.224 0.000 1.168 106 S CA -1.051 57.077 58.200 -0.119 0.000 0.817 106 S CB 2.329 65.354 63.200 -0.291 0.000 1.146 106 S HN 0.989 nan 8.310 nan 0.000 0.475 107 R N -0.368 119.627 120.500 -0.842 0.000 2.686 107 R HA 0.782 5.123 4.340 0.002 0.000 0.286 107 R C -2.042 173.697 176.300 -0.934 0.000 0.969 107 R CA -0.449 55.229 56.100 -0.702 0.000 0.898 107 R CB 1.261 31.065 30.300 -0.827 0.000 1.183 107 R HN 0.621 nan 8.270 nan 0.000 0.456 108 F N 2.434 121.875 119.950 -0.848 0.000 2.569 108 F HA 0.422 4.950 4.527 0.001 0.000 0.312 108 F C -1.165 174.190 175.800 -0.741 0.000 1.109 108 F CA -0.558 57.003 58.000 -0.732 0.000 0.919 108 F CB 1.663 40.409 39.000 -0.423 0.000 1.211 108 F HN 0.368 nan 8.300 nan 0.000 0.446 109 Y N 3.596 123.856 120.300 -0.066 0.000 2.331 109 Y HA 0.502 5.053 4.550 0.002 0.000 0.334 109 Y C -0.274 175.634 175.900 0.013 0.000 0.960 109 Y CA -1.372 56.678 58.100 -0.082 0.000 1.130 109 Y CB 1.370 39.753 38.460 -0.128 0.000 1.164 109 Y HN 0.473 nan 8.280 nan 0.000 0.458 110 L N 4.167 125.450 121.223 0.100 0.000 2.514 110 L HA 0.156 4.497 4.340 0.002 0.000 0.280 110 L C -0.537 176.421 176.870 0.148 0.000 1.223 110 L CA 0.660 55.551 54.840 0.086 0.000 0.864 110 L CB 0.141 42.214 42.059 0.023 0.000 1.118 110 L HN 0.683 nan 8.230 nan 0.000 0.494 111 M N 3.469 123.135 119.600 0.109 0.000 2.811 111 M HA 0.353 4.834 4.480 0.002 0.000 0.303 111 M C -0.673 175.672 176.300 0.076 0.000 1.227 111 M CA -0.848 54.493 55.300 0.068 0.000 0.874 111 M CB 1.830 34.404 32.600 -0.043 0.000 1.681 111 M HN 0.636 nan 8.290 nan 0.000 0.500 112 N N 0.583 119.301 118.700 0.031 0.000 2.576 112 N HA 0.461 5.202 4.740 0.002 0.000 0.269 112 N C -0.763 174.747 175.510 0.000 0.000 1.058 112 N CA 0.552 53.616 53.050 0.023 0.000 0.860 112 N CB 1.127 39.614 38.487 0.001 0.000 1.249 112 N HN 0.882 nan 8.380 nan 0.000 0.525 113 G N 3.981 112.791 108.800 0.016 0.000 2.881 113 G HA2 -0.181 3.780 3.960 0.002 0.000 0.681 113 G HA3 -0.181 3.780 3.960 0.002 0.000 0.681 113 G C -1.828 173.088 174.900 0.027 0.000 1.567 113 G CA -0.552 44.556 45.100 0.014 0.000 1.013 113 G HN 0.461 nan 8.290 nan 0.000 0.580 114 P HA 0.049 nan 4.420 nan 0.000 0.239 114 P C 0.460 177.786 177.300 0.043 0.000 1.184 114 P CA 1.366 64.540 63.100 0.124 0.000 0.760 114 P CB 0.261 31.961 31.700 0.000 0.000 0.884 115 D N -0.668 119.716 120.400 -0.027 0.000 2.422 115 D HA 0.097 4.738 4.640 0.002 0.000 0.218 115 D C 0.217 176.439 176.300 -0.130 0.000 1.047 115 D CA 0.834 54.798 54.000 -0.059 0.000 0.885 115 D CB 0.352 41.131 40.800 -0.035 0.000 1.035 115 D HN 0.124 nan 8.370 nan 0.000 0.502 116 K N 0.130 120.449 120.400 -0.134 0.000 2.426 116 K HA 0.364 4.685 4.320 0.002 0.000 0.254 116 K C -1.027 175.491 176.600 -0.137 0.000 0.936 116 K CA -0.632 55.577 56.287 -0.130 0.000 0.801 116 K CB 1.833 34.301 32.500 -0.053 0.000 1.139 116 K HN -0.100 nan 8.250 nan 0.000 0.424 117 Y N 0.421 120.677 120.300 -0.074 0.000 2.281 117 Y HA 0.165 4.716 4.550 0.002 0.000 0.337 117 Y C 0.716 176.556 175.900 -0.099 0.000 1.304 117 Y CA -0.843 57.209 58.100 -0.081 0.000 1.465 117 Y CB 0.486 38.892 38.460 -0.090 0.000 1.350 117 Y HN 0.423 nan 8.280 nan 0.000 0.575 118 Q N 1.772 121.602 119.800 0.051 0.000 2.337 118 Q HA 0.259 4.600 4.340 0.002 0.000 0.255 118 Q C -1.198 174.619 176.000 -0.306 0.000 0.997 118 Q CA -0.521 55.197 55.803 -0.143 0.000 0.925 118 Q CB 0.462 29.086 28.738 -0.190 0.000 1.212 118 Q HN 0.439 nan 8.270 nan 0.000 0.436 119 M N 3.618 123.055 119.600 -0.271 0.000 2.240 119 M HA 0.296 4.777 4.480 0.002 0.000 0.333 119 M C -0.769 175.272 176.300 -0.431 0.000 1.110 119 M CA 0.281 55.440 55.300 -0.235 0.000 1.173 119 M CB -0.148 32.371 32.600 -0.135 0.000 1.458 119 M HN 0.657 nan 8.290 nan 0.000 0.458 120 F N 1.698 121.530 119.950 -0.197 0.000 2.562 120 F HA 0.324 4.852 4.527 0.001 0.000 0.319 120 F C -0.080 175.500 175.800 -0.366 0.000 1.154 120 F CA -0.975 56.809 58.000 -0.360 0.000 0.931 120 F CB 1.471 40.240 39.000 -0.385 0.000 1.198 120 F HN 0.463 nan 8.300 nan 0.000 0.444 121 N N 5.667 124.292 118.700 -0.126 0.000 2.767 121 N HA 0.164 4.905 4.740 0.002 0.000 0.238 121 N C 0.622 176.050 175.510 -0.138 0.000 1.083 121 N CA -0.254 52.724 53.050 -0.119 0.000 0.964 121 N CB 1.066 39.518 38.487 -0.058 0.000 1.252 121 N HN 0.445 nan 8.380 nan 0.000 0.512 122 L N 1.065 122.103 121.223 -0.308 0.000 1.961 122 L HA 0.054 4.395 4.340 0.002 0.000 0.209 122 L C 1.240 178.002 176.870 -0.180 0.000 1.075 122 L CA 1.168 55.691 54.840 -0.529 0.000 0.749 122 L CB -0.939 40.349 42.059 -1.284 0.000 0.890 122 L HN 0.523 nan 8.230 nan 0.000 0.433 123 M N 0.944 120.496 119.600 -0.080 0.000 2.736 123 M HA 0.236 4.717 4.480 0.002 0.000 0.396 123 M C 0.971 177.349 176.300 0.130 0.000 1.788 123 M CA 0.759 56.124 55.300 0.110 0.000 1.138 123 M CB -0.893 31.759 32.600 0.087 0.000 2.138 123 M HN 0.489 nan 8.290 nan 0.000 0.479 124 G N 3.178 112.095 108.800 0.195 0.000 2.238 124 G HA2 -0.261 3.699 3.960 0.002 0.000 0.217 124 G HA3 -0.261 3.699 3.960 0.002 0.000 0.217 124 G C 0.019 175.030 174.900 0.185 0.000 0.996 124 G CA 0.168 45.368 45.100 0.168 0.000 0.632 124 G HN 0.719 nan 8.290 nan 0.000 0.503 125 N N 0.639 119.469 118.700 0.217 0.000 2.671 125 N HA 0.646 5.387 4.740 0.002 0.000 0.303 125 N C -0.212 175.443 175.510 0.242 0.000 1.277 125 N CA -0.344 52.851 53.050 0.242 0.000 0.933 125 N CB 0.749 39.440 38.487 0.340 0.000 1.190 125 N HN 0.652 nan 8.380 nan 0.000 0.600 126 E N -0.553 119.697 120.200 0.083 0.000 2.410 126 E HA 0.651 5.002 4.350 0.002 0.000 0.269 126 E C -1.560 174.654 176.600 -0.642 0.000 0.937 126 E CA -0.972 55.411 56.400 -0.028 0.000 0.793 126 E CB 1.872 31.604 29.700 0.053 0.000 1.314 126 E HN 0.333 nan 8.360 nan 0.000 0.447 127 L N 0.630 121.587 121.223 -0.444 0.000 2.386 127 L HA 0.832 5.173 4.340 0.002 0.000 0.271 127 L C -1.636 175.098 176.870 -0.228 0.000 0.993 127 L CA -0.390 54.070 54.840 -0.634 0.000 0.819 127 L CB 1.855 43.716 42.059 -0.330 0.000 1.294 127 L HN 0.852 nan 8.230 nan 0.000 0.414 128 A N 3.835 126.559 122.820 -0.159 0.000 2.515 128 A HA 0.951 5.272 4.320 0.002 0.000 0.296 128 A C -1.506 176.120 177.584 0.071 0.000 1.094 128 A CA -0.350 51.630 52.037 -0.095 0.000 0.718 128 A CB 1.341 20.386 19.000 0.076 0.000 1.307 128 A HN 1.110 nan 8.150 nan 0.000 0.408 129 F N -0.792 119.077 119.950 -0.135 0.000 2.708 129 F HA 0.597 5.125 4.527 0.002 0.000 0.309 129 F C -1.547 174.146 175.800 -0.179 0.000 1.120 129 F CA -1.082 56.847 58.000 -0.119 0.000 0.978 129 F CB 0.801 39.708 39.000 -0.155 0.000 1.283 129 F HN 0.368 nan 8.300 nan 0.000 0.439 130 D N 1.972 122.400 120.400 0.047 0.000 2.302 130 D HA 0.507 5.148 4.640 0.002 0.000 0.248 130 D C -0.979 175.282 176.300 -0.065 0.000 1.094 130 D CA -0.016 53.920 54.000 -0.107 0.000 0.897 130 D CB 2.263 43.044 40.800 -0.031 0.000 1.200 130 D HN 0.624 nan 8.370 nan 0.000 0.429 131 V N 1.883 121.564 119.914 -0.388 0.000 2.733 131 V HA 0.261 4.381 4.120 0.002 0.000 0.306 131 V C -1.681 174.094 176.094 -0.533 0.000 1.084 131 V CA -0.708 61.333 62.300 -0.431 0.000 0.905 131 V CB 2.309 33.851 31.823 -0.469 0.000 1.010 131 V HN 0.412 nan 8.190 nan 0.000 0.424 132 D N 5.409 125.589 120.400 -0.366 0.000 2.460 132 D HA 0.342 4.983 4.640 0.002 0.000 0.268 132 D C 0.397 176.576 176.300 -0.201 0.000 1.153 132 D CA -0.441 53.419 54.000 -0.233 0.000 0.929 132 D CB 1.057 41.762 40.800 -0.159 0.000 1.015 132 D HN 0.428 nan 8.370 nan 0.000 0.502 133 L N 1.005 122.159 121.223 -0.114 0.000 2.629 133 L HA 0.254 4.594 4.340 0.002 0.000 0.230 133 L C 1.745 178.607 176.870 -0.014 0.000 1.151 133 L CA -0.054 54.756 54.840 -0.049 0.000 0.924 133 L CB -1.325 40.794 42.059 0.100 0.000 1.137 133 L HN 0.164 nan 8.230 nan 0.000 0.457 134 S N -0.986 114.699 115.700 -0.024 0.000 2.440 134 S HA -0.205 4.266 4.470 0.002 0.000 0.240 134 S C 1.596 176.169 174.600 -0.044 0.000 1.014 134 S CA 1.462 59.640 58.200 -0.036 0.000 0.980 134 S CB -0.945 62.230 63.200 -0.041 0.000 0.775 134 S HN 0.676 nan 8.310 nan 0.000 0.499 135 T N 0.329 114.858 114.554 -0.041 0.000 3.269 135 T HA 0.438 4.789 4.350 0.002 0.000 0.269 135 T C -0.271 174.387 174.700 -0.070 0.000 0.993 135 T CA -0.577 61.498 62.100 -0.042 0.000 0.909 135 T CB -0.290 68.572 68.868 -0.009 0.000 1.115 135 T HN 0.091 nan 8.240 nan 0.000 0.543 136 V N 2.415 122.291 119.914 -0.063 0.000 2.304 136 V HA 0.476 4.597 4.120 0.002 0.000 0.269 136 V C 0.229 176.266 176.094 -0.095 0.000 1.036 136 V CA -0.941 61.298 62.300 -0.102 0.000 0.840 136 V CB 0.711 32.486 31.823 -0.080 0.000 1.036 136 V HN 0.389 nan 8.190 nan 0.000 0.466 137 E N 1.463 121.509 120.200 -0.258 0.000 2.369 137 E HA 0.238 4.589 4.350 0.002 0.000 0.255 137 E C 0.088 176.422 176.600 -0.443 0.000 1.172 137 E CA -0.951 55.187 56.400 -0.436 0.000 0.932 137 E CB 0.891 29.982 29.700 -1.016 0.000 1.040 137 E HN 0.688 nan 8.360 nan 0.000 0.454 138 c N 1.660 119.886 118.600 -0.623 0.000 2.421 138 c HA 0.274 4.844 4.570 0.002 0.000 0.401 138 c C 1.477 175.357 174.090 -0.350 0.000 1.493 138 c CA 1.427 57.423 56.329 -0.555 0.000 1.416 138 c CB -1.984 40.186 42.510 -0.566 0.000 2.451 138 c HN 0.823 nan 8.230 nan 0.000 0.624 139 G N 3.461 112.045 108.800 -0.360 0.000 2.231 139 G HA2 -0.165 3.796 3.960 0.002 0.000 0.206 139 G HA3 -0.165 3.796 3.960 0.002 0.000 0.206 139 G C -0.086 174.587 174.900 -0.378 0.000 0.996 139 G CA -0.178 44.735 45.100 -0.312 0.000 0.645 139 G HN 0.642 nan 8.290 nan 0.000 0.498 140 I N 0.980 121.283 120.570 -0.445 0.000 2.412 140 I HA 0.440 4.611 4.170 0.002 0.000 0.296 140 I C -0.483 175.307 176.117 -0.545 0.000 0.987 140 I CA -1.144 59.803 61.300 -0.589 0.000 1.180 140 I CB 1.829 39.383 38.000 -0.742 0.000 1.340 140 I HN 0.006 nan 8.210 nan 0.000 0.455 141 N N 4.108 122.382 118.700 -0.710 0.000 2.546 141 N HA 0.155 4.896 4.740 0.002 0.000 0.238 141 N C -0.633 174.867 175.510 -0.017 0.000 0.984 141 N CA -0.323 52.435 53.050 -0.486 0.000 0.935 141 N CB 1.174 39.181 38.487 -0.800 0.000 1.122 141 N HN 0.632 nan 8.380 nan 0.000 0.510 142 S N 2.369 118.149 115.700 0.132 0.000 2.473 142 S HA 0.650 5.121 4.470 0.002 0.000 0.312 142 S C 0.062 175.106 174.600 0.740 0.000 1.087 142 S CA -0.857 57.582 58.200 0.399 0.000 1.077 142 S CB 0.306 63.610 63.200 0.173 0.000 1.065 142 S HN 0.528 nan 8.310 nan 0.000 0.510 143 A N 4.156 127.475 122.820 0.831 0.000 2.305 143 A HA 0.806 5.127 4.320 0.002 0.000 0.322 143 A C -0.600 177.220 177.584 0.394 0.000 1.187 143 A CA -0.853 51.599 52.037 0.692 0.000 0.825 143 A CB 0.790 20.193 19.000 0.672 0.000 1.164 143 A HN 1.076 nan 8.150 nan 0.000 0.498 144 L N 3.404 124.787 121.223 0.267 0.000 2.482 144 L HA 0.725 5.066 4.340 0.002 0.000 0.269 144 L C -1.548 175.361 176.870 0.064 0.000 0.967 144 L CA -0.510 54.160 54.840 -0.283 0.000 0.851 144 L CB 1.482 42.895 42.059 -1.076 0.000 1.242 144 L HN 0.908 nan 8.230 nan 0.000 0.404 145 Y N 2.060 122.151 120.300 -0.349 0.000 2.750 145 Y HA 0.681 5.232 4.550 0.002 0.000 0.335 145 Y C -1.969 173.694 175.900 -0.394 0.000 1.252 145 Y CA -2.099 55.857 58.100 -0.240 0.000 1.064 145 Y CB 0.700 39.186 38.460 0.043 0.000 1.321 145 Y HN 0.241 nan 8.280 nan 0.000 0.451 146 F N 1.664 121.695 119.950 0.135 0.000 2.458 146 F HA 0.700 5.228 4.527 0.002 0.000 0.336 146 F C -0.342 175.508 175.800 0.082 0.000 1.114 146 F CA -1.244 56.773 58.000 0.029 0.000 0.987 146 F CB 2.290 41.319 39.000 0.049 0.000 1.130 146 F HN 0.516 nan 8.300 nan 0.000 0.458 147 V N 0.248 120.255 119.914 0.155 0.000 2.532 147 V HA 0.733 4.854 4.120 0.002 0.000 0.294 147 V C -0.063 176.038 176.094 0.012 0.000 1.036 147 V CA -1.377 60.978 62.300 0.092 0.000 0.876 147 V CB 0.961 32.813 31.823 0.049 0.000 1.012 147 V HN 0.999 nan 8.190 nan 0.000 0.432 148 A N 7.102 129.946 122.820 0.040 0.000 3.227 148 A HA 0.331 4.652 4.320 0.002 0.000 0.283 148 A C 0.647 178.241 177.584 0.018 0.000 2.055 148 A CA 0.402 52.454 52.037 0.025 0.000 1.475 148 A CB -0.947 18.080 19.000 0.045 0.000 0.905 148 A HN 0.926 nan 8.150 nan 0.000 0.593 149 M N 0.117 119.676 119.600 -0.069 0.000 2.012 149 M HA 0.276 4.757 4.480 0.002 0.000 0.248 149 M C 0.756 177.009 176.300 -0.079 0.000 1.238 149 M CA -0.130 55.122 55.300 -0.080 0.000 0.980 149 M CB 0.260 32.684 32.600 -0.293 0.000 1.346 149 M HN 0.475 nan 8.290 nan 0.000 0.511 150 E N 0.657 120.774 120.200 -0.138 0.000 2.369 150 E HA -0.013 4.338 4.350 0.002 0.000 0.255 150 E C 0.531 177.127 176.600 -0.007 0.000 1.172 150 E CA -0.022 56.328 56.400 -0.085 0.000 0.932 150 E CB 1.051 30.662 29.700 -0.148 0.000 1.040 150 E HN 0.649 nan 8.360 nan 0.000 0.454 151 E N 1.236 121.437 120.200 0.002 0.000 2.007 151 E HA -0.234 4.117 4.350 0.002 0.000 0.194 151 E C 1.264 177.894 176.600 0.050 0.000 0.999 151 E CA 2.107 58.525 56.400 0.029 0.000 0.811 151 E CB -0.003 29.694 29.700 -0.004 0.000 0.762 151 E HN 0.547 nan 8.360 nan 0.000 0.450 152 D N -1.373 119.029 120.400 0.004 0.000 2.317 152 D HA 0.033 4.674 4.640 0.002 0.000 0.211 152 D C 1.267 177.549 176.300 -0.030 0.000 0.966 152 D CA 1.062 55.048 54.000 -0.024 0.000 0.876 152 D CB 0.490 41.273 40.800 -0.029 0.000 0.927 152 D HN 0.461 nan 8.370 nan 0.000 0.519 153 G N -1.542 107.272 108.800 0.022 0.000 2.227 153 G HA2 0.075 4.036 3.960 0.002 0.000 0.168 153 G HA3 0.075 4.036 3.960 0.002 0.000 0.168 153 G C 1.070 175.934 174.900 -0.060 0.000 1.006 153 G CA 0.126 45.253 45.100 0.045 0.000 0.684 153 G HN 1.213 nan 8.290 nan 0.000 0.489 154 G N -0.402 108.338 108.800 -0.100 0.000 2.141 154 G HA2 -0.254 3.707 3.960 0.002 0.000 0.231 154 G HA3 -0.254 3.707 3.960 0.002 0.000 0.231 154 G C 1.204 176.084 174.900 -0.034 0.000 0.984 154 G CA 1.042 46.057 45.100 -0.142 0.000 0.660 154 G HN 0.719 nan 8.290 nan 0.000 0.525 155 M N -0.172 119.411 119.600 -0.029 0.000 2.296 155 M HA 0.088 4.569 4.480 0.002 0.000 0.265 155 M C 2.618 178.912 176.300 -0.010 0.000 1.064 155 M CA 2.075 57.366 55.300 -0.015 0.000 1.109 155 M CB -0.175 32.411 32.600 -0.023 0.000 1.396 155 M HN 0.601 nan 8.290 nan 0.000 0.430 156 A N -0.858 121.954 122.820 -0.013 0.000 1.997 156 A HA -0.010 4.311 4.320 0.002 0.000 0.212 156 A C 2.109 179.681 177.584 -0.021 0.000 1.178 156 A CA 1.073 53.099 52.037 -0.020 0.000 0.698 156 A CB -0.342 18.646 19.000 -0.021 0.000 0.842 156 A HN 0.514 nan 8.150 nan 0.000 0.458 157 S N -1.198 114.509 115.700 0.013 0.000 2.355 157 S HA -0.034 4.437 4.470 0.002 0.000 0.222 157 S C 0.245 174.855 174.600 0.017 0.000 1.031 157 S CA 0.710 58.941 58.200 0.050 0.000 0.993 157 S CB -0.478 62.804 63.200 0.137 0.000 0.859 157 S HN 0.501 nan 8.310 nan 0.000 0.453 158 Y N 2.211 122.478 120.300 -0.055 0.000 2.594 158 Y HA 0.373 4.924 4.550 0.001 0.000 0.338 158 Y C -2.359 173.506 175.900 -0.058 0.000 1.019 158 Y CA -2.065 56.008 58.100 -0.045 0.000 1.306 158 Y CB 1.891 40.330 38.460 -0.035 0.000 1.094 158 Y HN 0.113 nan 8.280 nan 0.000 0.534 159 P HA -0.044 nan 4.420 nan 0.000 0.256 159 P C 0.703 177.994 177.300 -0.016 0.000 1.335 159 P CA 0.524 63.616 63.100 -0.012 0.000 0.808 159 P CB 0.157 31.834 31.700 -0.038 0.000 1.305 160 S N -1.360 114.347 115.700 0.011 0.000 2.489 160 S HA -0.044 4.427 4.470 0.002 0.000 0.228 160 S C 0.941 175.488 174.600 -0.088 0.000 0.995 160 S CA -0.035 58.156 58.200 -0.016 0.000 0.934 160 S CB -0.847 62.371 63.200 0.030 0.000 0.771 160 S HN 0.157 nan 8.310 nan 0.000 0.522 161 N N 2.312 120.964 118.700 -0.080 0.000 2.501 161 N HA 0.187 4.928 4.740 0.002 0.000 0.245 161 N C 0.379 175.835 175.510 -0.090 0.000 0.974 161 N CA -0.494 52.472 53.050 -0.139 0.000 0.941 161 N CB 0.881 39.289 38.487 -0.132 0.000 1.122 161 N HN 0.333 nan 8.380 nan 0.000 0.507 162 Q N 2.350 122.086 119.800 -0.105 0.000 2.220 162 Q HA 0.287 4.628 4.340 0.002 0.000 0.205 162 Q C 0.532 176.490 176.000 -0.070 0.000 0.865 162 Q CA -0.181 55.579 55.803 -0.072 0.000 0.960 162 Q CB 0.687 29.385 28.738 -0.066 0.000 1.097 162 Q HN 0.559 nan 8.270 nan 0.000 0.493 163 A N 1.554 124.317 122.820 -0.096 0.000 1.887 163 A HA 0.457 4.778 4.320 0.002 0.000 0.212 163 A C 1.272 178.901 177.584 0.075 0.000 1.198 163 A CA 1.063 53.065 52.037 -0.059 0.000 0.628 163 A CB -0.619 18.268 19.000 -0.188 0.000 0.847 163 A HN 0.543 nan 8.150 nan 0.000 0.449 164 G N -1.784 107.027 108.800 0.018 0.000 2.697 164 G HA2 0.106 4.067 3.960 0.002 0.000 0.240 164 G HA3 0.106 4.067 3.960 0.002 0.000 0.240 164 G C 1.039 175.930 174.900 -0.014 0.000 1.346 164 G CA 0.541 45.645 45.100 0.005 0.000 0.887 164 G HN 1.505 nan 8.290 nan 0.000 0.569 165 A N -0.391 122.336 122.820 -0.155 0.000 2.070 165 A HA -0.041 4.280 4.320 0.002 0.000 0.220 165 A C 2.411 179.755 177.584 -0.400 0.000 1.159 165 A CA 2.165 53.879 52.037 -0.539 0.000 0.656 165 A CB -0.469 17.996 19.000 -0.892 0.000 0.800 165 A HN 0.879 nan 8.150 nan 0.000 0.453 166 R N -1.664 118.760 120.500 -0.128 0.000 2.140 166 R HA -0.211 4.129 4.340 0.002 0.000 0.250 166 R C 0.149 176.412 176.300 -0.063 0.000 1.150 166 R CA 1.829 57.919 56.100 -0.017 0.000 0.966 166 R CB -0.524 29.854 30.300 0.130 0.000 0.869 166 R HN 0.678 nan 8.270 nan 0.000 0.445 167 Y N -0.423 119.883 120.300 0.011 0.000 2.634 167 Y HA 0.315 4.866 4.550 0.001 0.000 0.292 167 Y C 0.900 176.844 175.900 0.075 0.000 0.996 167 Y CA -0.182 57.960 58.100 0.070 0.000 1.165 167 Y CB 1.258 39.755 38.460 0.062 0.000 1.194 167 Y HN 0.277 nan 8.280 nan 0.000 0.585 168 G N 1.189 110.081 108.800 0.153 0.000 2.233 168 G HA2 -0.361 3.600 3.960 0.002 0.000 0.270 168 G HA3 -0.361 3.600 3.960 0.002 0.000 0.270 168 G C 0.421 175.527 174.900 0.343 0.000 1.011 168 G CA 0.723 46.014 45.100 0.318 0.000 0.762 168 G HN 0.527 nan 8.290 nan 0.000 0.511 169 T N -3.422 111.284 114.554 0.254 0.000 2.828 169 T HA 0.608 4.959 4.350 0.002 0.000 0.290 169 T C 1.600 176.422 174.700 0.203 0.000 1.019 169 T CA 0.920 63.145 62.100 0.208 0.000 1.031 169 T CB 1.777 70.708 68.868 0.105 0.000 1.001 169 T HN 2.072 nan 8.240 nan 0.000 0.531 170 G N -0.121 108.772 108.800 0.155 0.000 2.179 170 G HA2 -0.234 3.727 3.960 0.002 0.000 0.220 170 G HA3 -0.234 3.727 3.960 0.002 0.000 0.220 170 G C -0.125 174.842 174.900 0.111 0.000 0.990 170 G CA -0.016 45.114 45.100 0.051 0.000 0.646 170 G HN 1.215 nan 8.290 nan 0.000 0.517 171 Y N 2.026 122.350 120.300 0.039 0.000 2.712 171 Y HA 0.336 4.887 4.550 0.002 0.000 0.333 171 Y C 0.855 176.846 175.900 0.152 0.000 1.225 171 Y CA 0.067 58.174 58.100 0.011 0.000 1.499 171 Y CB 0.286 38.846 38.460 0.166 0.000 1.288 171 Y HN 0.967 nan 8.280 nan 0.000 0.575 172 c N 5.579 123.794 118.600 -0.642 0.000 2.891 172 c HA 0.767 5.338 4.570 0.002 0.000 0.342 172 c C -0.970 172.771 174.090 -0.581 0.000 1.126 172 c CA -0.358 55.656 56.329 -0.524 0.000 1.322 172 c CB 0.769 43.157 42.510 -0.203 0.000 1.763 172 c HN 0.959 nan 8.230 nan 0.000 0.491 173 D N 2.593 122.750 120.400 -0.406 0.000 3.124 173 D HA 0.693 5.334 4.640 0.002 0.000 0.238 173 D C 0.514 176.803 176.300 -0.017 0.000 1.319 173 D CA 0.135 54.062 54.000 -0.121 0.000 1.057 173 D CB 0.712 41.530 40.800 0.029 0.000 1.244 173 D HN 0.911 nan 8.370 nan 0.000 0.634 174 A N -1.129 121.750 122.820 0.097 0.000 2.503 174 A HA 0.145 4.466 4.320 0.002 0.000 0.263 174 A C 0.587 178.177 177.584 0.011 0.000 1.258 174 A CA -0.224 51.878 52.037 0.108 0.000 0.936 174 A CB -0.229 18.946 19.000 0.291 0.000 1.070 174 A HN 0.368 nan 8.150 nan 0.000 0.522 175 Q N -1.149 118.634 119.800 -0.027 0.000 2.171 175 Q HA 0.219 4.560 4.340 0.002 0.000 0.218 175 Q C -0.252 175.712 176.000 -0.060 0.000 0.822 175 Q CA -0.032 55.710 55.803 -0.102 0.000 0.987 175 Q CB -0.238 28.390 28.738 -0.183 0.000 1.144 175 Q HN 0.508 nan 8.270 nan 0.000 0.494 176 c N 2.145 120.716 118.600 -0.048 0.000 1.949 176 c HA -0.129 4.442 4.570 0.002 0.000 0.239 176 c C 1.244 175.378 174.090 0.073 0.000 0.871 176 c CA -0.116 56.181 56.329 -0.053 0.000 3.077 176 c CB -1.761 40.704 42.510 -0.075 0.000 1.766 176 c HN 0.648 nan 8.230 nan 0.000 0.292 177 A N 4.758 127.621 122.820 0.073 0.000 3.125 177 A HA 0.101 4.422 4.320 0.002 0.000 0.272 177 A C 1.635 179.298 177.584 0.132 0.000 1.976 177 A CA 0.368 52.535 52.037 0.216 0.000 1.502 177 A CB -0.067 19.095 19.000 0.269 0.000 0.959 177 A HN 0.848 nan 8.150 nan 0.000 0.608 178 R N 0.930 121.480 120.500 0.083 0.000 2.193 178 R HA -0.127 4.214 4.340 0.002 0.000 0.229 178 R C 1.241 177.417 176.300 -0.206 0.000 1.110 178 R CA 1.256 57.315 56.100 -0.068 0.000 0.988 178 R CB -0.138 30.113 30.300 -0.082 0.000 0.871 178 R HN 0.870 nan 8.270 nan 0.000 0.458 179 D N 1.487 121.660 120.400 -0.379 0.000 2.269 179 D HA -0.076 4.565 4.640 0.002 0.000 0.208 179 D C 0.646 177.034 176.300 0.147 0.000 0.963 179 D CA 0.148 53.991 54.000 -0.262 0.000 0.864 179 D CB 0.064 40.640 40.800 -0.372 0.000 0.936 179 D HN 0.109 nan 8.370 nan 0.000 0.505 180 L N 0.449 121.775 121.223 0.171 0.000 2.499 180 L HA 0.036 4.377 4.340 0.002 0.000 0.281 180 L C 1.566 178.565 176.870 0.216 0.000 1.234 180 L CA -0.150 54.817 54.840 0.212 0.000 0.839 180 L CB 0.303 42.518 42.059 0.261 0.000 1.104 180 L HN -0.241 nan 8.230 nan 0.000 0.500 181 K N 0.876 121.292 120.400 0.027 0.000 2.361 181 K HA 0.210 4.531 4.320 0.002 0.000 0.196 181 K C -0.595 175.865 176.600 -0.234 0.000 1.039 181 K CA 0.670 56.809 56.287 -0.247 0.000 1.001 181 K CB 0.194 32.302 32.500 -0.653 0.000 0.795 181 K HN 0.229 nan 8.250 nan 0.000 0.495 182 F N -0.450 119.578 119.950 0.128 0.000 2.556 182 F HA 0.436 4.964 4.527 0.001 0.000 0.314 182 F C -0.742 175.115 175.800 0.096 0.000 1.106 182 F CA -1.179 56.884 58.000 0.106 0.000 0.911 182 F CB 1.966 41.010 39.000 0.072 0.000 1.190 182 F HN -0.478 nan 8.300 nan 0.000 0.448 183 V N 1.685 121.736 119.914 0.229 0.000 2.623 183 V HA 0.624 4.745 4.120 0.002 0.000 0.304 183 V C 0.034 176.070 176.094 -0.097 0.000 1.054 183 V CA -0.885 61.483 62.300 0.113 0.000 0.882 183 V CB 1.598 33.474 31.823 0.088 0.000 1.002 183 V HN 0.974 nan 8.190 nan 0.000 0.424 184 G N 3.785 112.472 108.800 -0.188 0.000 2.372 184 G HA2 0.051 4.012 3.960 0.002 0.000 0.297 184 G HA3 0.051 4.012 3.960 0.002 0.000 0.297 184 G C 1.146 175.856 174.900 -0.317 0.000 1.005 184 G CA 0.525 45.160 45.100 -0.775 0.000 1.173 184 G HN 2.398 nan 8.290 nan 0.000 0.511 185 G N -0.746 108.030 108.800 -0.040 0.000 2.420 185 G HA2 -0.319 3.642 3.960 0.002 0.000 0.305 185 G HA3 -0.319 3.642 3.960 0.002 0.000 0.305 185 G C 0.566 175.542 174.900 0.126 0.000 0.971 185 G CA 1.393 46.513 45.100 0.034 0.000 0.843 185 G HN 0.865 nan 8.290 nan 0.000 0.512 186 K N -0.296 120.205 120.400 0.169 0.000 2.259 186 K HA 0.744 5.065 4.320 0.002 0.000 0.249 186 K C 0.260 177.051 176.600 0.319 0.000 0.942 186 K CA -0.192 56.205 56.287 0.183 0.000 0.816 186 K CB 2.012 34.470 32.500 -0.070 0.000 1.155 186 K HN 0.381 nan 8.250 nan 0.000 0.428 187 A N 2.088 125.008 122.820 0.165 0.000 2.331 187 A HA 0.207 4.527 4.320 0.002 0.000 0.283 187 A C 0.509 177.953 177.584 -0.233 0.000 1.142 187 A CA -0.374 51.452 52.037 -0.352 0.000 0.812 187 A CB 0.045 18.634 19.000 -0.685 0.000 1.074 187 A HN 0.628 nan 8.150 nan 0.000 0.497 188 N N 1.977 120.586 118.700 -0.151 0.000 2.441 188 N HA 0.004 4.745 4.740 0.002 0.000 0.225 188 N C 1.040 176.504 175.510 -0.077 0.000 1.208 188 N CA 0.187 53.313 53.050 0.126 0.000 0.847 188 N CB -0.069 38.676 38.487 0.431 0.000 1.121 188 N HN 0.799 nan 8.380 nan 0.000 0.479 189 I N 0.116 120.231 120.570 -0.757 0.000 2.286 189 I HA -0.077 4.094 4.170 0.002 0.000 0.245 189 I C 0.392 176.265 176.117 -0.407 0.000 1.104 189 I CA 0.620 61.180 61.300 -1.233 0.000 1.397 189 I CB 0.276 37.163 38.000 -1.854 0.000 1.072 189 I HN 0.030 nan 8.210 nan 0.000 0.417 190 E N 1.259 121.305 120.200 -0.256 0.000 2.491 190 E HA 0.074 4.425 4.350 0.002 0.000 0.250 190 E C 0.821 177.388 176.600 -0.055 0.000 1.061 190 E CA 0.720 57.048 56.400 -0.120 0.000 0.942 190 E CB -0.048 29.604 29.700 -0.080 0.000 0.957 190 E HN 0.618 nan 8.360 nan 0.000 0.480 191 G N 4.219 113.012 108.800 -0.012 0.000 2.148 191 G HA2 -0.268 3.693 3.960 0.002 0.000 0.254 191 G HA3 -0.268 3.693 3.960 0.002 0.000 0.254 191 G C -0.159 174.778 174.900 0.062 0.000 0.981 191 G CA -0.158 44.944 45.100 0.004 0.000 0.670 191 G HN 0.673 nan 8.290 nan 0.000 0.528 192 W N 1.890 123.149 121.300 -0.069 0.000 2.489 192 W HA 0.567 5.228 4.660 0.002 0.000 0.327 192 W C -0.005 176.565 176.519 0.086 0.000 1.436 192 W CA 0.125 57.489 57.345 0.032 0.000 1.315 192 W CB 0.338 29.873 29.460 0.125 0.000 1.373 192 W HN 0.082 nan 8.180 nan 0.000 0.557 193 K N 3.713 123.988 120.400 -0.208 0.000 2.156 193 K HA 0.255 4.576 4.320 0.002 0.000 0.271 193 K C -0.007 176.470 176.600 -0.205 0.000 0.995 193 K CA -0.253 55.965 56.287 -0.115 0.000 0.890 193 K CB 1.305 33.743 32.500 -0.104 0.000 1.073 193 K HN 0.248 nan 8.250 nan 0.000 0.454 194 S N 0.666 116.380 115.700 0.023 0.000 2.603 194 S HA 0.126 4.597 4.470 0.002 0.000 0.268 194 S C 0.009 174.608 174.600 -0.003 0.000 1.317 194 S CA -0.801 57.443 58.200 0.073 0.000 1.012 194 S CB 1.215 64.501 63.200 0.143 0.000 0.926 194 S HN 0.734 nan 8.310 nan 0.000 0.539 195 S N 0.759 116.464 115.700 0.007 0.000 2.592 195 S HA 0.085 4.556 4.470 0.002 0.000 0.256 195 S C 0.890 175.494 174.600 0.005 0.000 1.369 195 S CA 0.370 58.559 58.200 -0.019 0.000 0.984 195 S CB 0.132 63.301 63.200 -0.051 0.000 0.919 195 S HN 0.843 nan 8.310 nan 0.000 0.576 196 T N -1.665 112.892 114.554 0.005 0.000 3.091 196 T HA 0.375 4.726 4.350 0.002 0.000 0.277 196 T C 0.786 175.517 174.700 0.051 0.000 0.996 196 T CA 0.144 62.258 62.100 0.024 0.000 0.897 196 T CB -0.143 68.734 68.868 0.014 0.000 1.109 196 T HN 0.715 nan 8.240 nan 0.000 0.534 197 S N -0.416 115.350 115.700 0.110 0.000 2.490 197 S HA 0.173 4.644 4.470 0.002 0.000 0.280 197 S C -0.227 174.566 174.600 0.321 0.000 1.048 197 S CA -0.409 57.904 58.200 0.188 0.000 1.263 197 S CB 0.050 63.343 63.200 0.156 0.000 1.053 197 S HN 0.363 nan 8.310 nan 0.000 0.538 198 D N 4.162 124.657 120.400 0.158 0.000 2.380 198 D HA 0.278 4.919 4.640 0.002 0.000 0.230 198 D C -1.943 174.353 176.300 -0.006 0.000 1.154 198 D CA -1.737 52.222 54.000 -0.068 0.000 0.859 198 D CB 1.734 42.103 40.800 -0.718 0.000 1.045 198 D HN 0.053 nan 8.370 nan 0.000 0.495 199 P HA -0.026 nan 4.420 nan 0.000 0.234 199 P C 0.564 177.878 177.300 0.024 0.000 1.167 199 P CA 0.505 63.625 63.100 0.033 0.000 0.763 199 P CB 0.570 32.292 31.700 0.037 0.000 0.835 200 N N -1.021 117.690 118.700 0.018 0.000 2.197 200 N HA 0.159 4.900 4.740 0.002 0.000 0.201 200 N C 0.510 176.071 175.510 0.085 0.000 1.148 200 N CA 0.013 53.084 53.050 0.036 0.000 0.883 200 N CB 1.052 39.538 38.487 -0.001 0.000 1.012 200 N HN 0.084 nan 8.380 nan 0.000 0.507 201 A N -0.037 122.813 122.820 0.050 0.000 2.282 201 A HA 0.876 5.197 4.320 0.002 0.000 0.324 201 A C 0.095 177.792 177.584 0.189 0.000 1.119 201 A CA -0.386 51.701 52.037 0.083 0.000 0.880 201 A CB 1.490 20.444 19.000 -0.076 0.000 1.294 201 A HN 0.096 nan 8.150 nan 0.000 0.493 202 G N -1.669 107.213 108.800 0.136 0.000 2.632 202 G HA2 0.535 4.496 3.960 0.002 0.000 0.292 202 G HA3 0.535 4.496 3.960 0.002 0.000 0.292 202 G C -1.973 172.431 174.900 -0.828 0.000 1.465 202 G CA -0.312 44.651 45.100 -0.230 0.000 0.824 202 G HN 1.003 nan 8.290 nan 0.000 0.509 203 V N 0.320 119.649 119.914 -0.975 0.000 2.483 203 V HA 0.813 4.934 4.120 0.002 0.000 0.295 203 V C 0.992 176.451 176.094 -1.059 0.000 1.035 203 V CA 0.418 62.204 62.300 -0.856 0.000 0.896 203 V CB 1.600 33.192 31.823 -0.385 0.000 0.986 203 V HN 1.169 nan 8.190 nan 0.000 0.447 204 G N 4.976 113.349 108.800 -0.712 0.000 2.511 204 G HA2 0.534 4.495 3.960 0.002 0.000 0.316 204 G HA3 0.534 4.495 3.960 0.002 0.000 0.316 204 G C -2.127 172.683 174.900 -0.150 0.000 1.210 204 G CA -1.031 43.940 45.100 -0.216 0.000 0.969 204 G HN 0.545 nan 8.290 nan 0.000 0.492 205 P HA -0.002 nan 4.420 nan 0.000 0.213 205 P C -0.171 176.933 177.300 -0.327 0.000 1.170 205 P CA 0.889 63.795 63.100 -0.322 0.000 0.889 205 P CB -0.042 31.308 31.700 -0.583 0.000 0.782 206 Y N -0.310 119.989 120.300 -0.002 0.000 2.304 206 Y HA 0.554 5.104 4.550 0.002 0.000 0.327 206 Y C 1.475 177.359 175.900 -0.027 0.000 1.209 206 Y CA -0.601 57.485 58.100 -0.024 0.000 1.299 206 Y CB 0.181 38.629 38.460 -0.021 0.000 1.249 206 Y HN -0.102 nan 8.280 nan 0.000 0.519 207 G N -0.119 108.729 108.800 0.081 0.000 2.600 207 G HA2 0.515 4.476 3.960 0.002 0.000 0.303 207 G HA3 0.515 4.476 3.960 0.002 0.000 0.303 207 G C -1.295 173.552 174.900 -0.089 0.000 1.253 207 G CA -1.199 43.909 45.100 0.014 0.000 0.974 207 G HN 0.648 nan 8.290 nan 0.000 0.483 208 S N -0.962 114.664 115.700 -0.125 0.000 2.532 208 S HA 0.531 5.002 4.470 0.002 0.000 0.318 208 S C -0.066 174.261 174.600 -0.457 0.000 1.083 208 S CA -0.754 57.244 58.200 -0.335 0.000 1.131 208 S CB -0.035 63.097 63.200 -0.113 0.000 0.973 208 S HN 0.674 nan 8.310 nan 0.000 0.468 209 c N 2.436 120.654 118.600 -0.636 0.000 2.349 209 c HA 1.007 5.578 4.570 0.002 0.000 0.361 209 c C 0.773 174.693 174.090 -0.283 0.000 1.189 209 c CA -0.450 55.621 56.329 -0.430 0.000 2.155 209 c CB 0.025 42.226 42.510 -0.514 0.000 2.336 209 c HN 1.374 nan 8.230 nan 0.000 0.540 210 c N -0.654 117.927 118.600 -0.031 0.000 2.998 210 c HA 0.681 5.252 4.570 0.002 0.000 0.296 210 c C -0.451 173.669 174.090 0.051 0.000 1.297 210 c CA -0.567 55.790 56.329 0.047 0.000 1.196 210 c CB 0.144 42.661 42.510 0.013 0.000 1.361 210 c HN 1.635 nan 8.230 nan 0.000 0.426 211 A N 0.453 123.307 122.820 0.057 0.000 2.271 211 A HA 0.813 5.134 4.320 0.002 0.000 0.288 211 A C -0.238 177.402 177.584 0.093 0.000 1.094 211 A CA 0.116 52.197 52.037 0.073 0.000 0.828 211 A CB 0.638 19.672 19.000 0.057 0.000 1.091 211 A HN 1.122 nan 8.150 nan 0.000 0.493 212 E N 0.783 121.050 120.200 0.111 0.000 2.287 212 E HA 0.475 4.826 4.350 0.002 0.000 0.274 212 E C -1.841 174.787 176.600 0.046 0.000 0.896 212 E CA -0.357 56.111 56.400 0.113 0.000 0.788 212 E CB 1.058 30.828 29.700 0.117 0.000 1.244 212 E HN 0.544 nan 8.360 nan 0.000 0.408 213 I N 4.162 124.882 120.570 0.250 0.000 2.448 213 I HA 0.195 4.366 4.170 0.002 0.000 0.281 213 I C -0.881 175.518 176.117 0.471 0.000 1.027 213 I CA -0.780 60.711 61.300 0.319 0.000 1.111 213 I CB 1.423 39.715 38.000 0.487 0.000 1.236 213 I HN 0.487 nan 8.210 nan 0.000 0.452 214 D N 6.457 127.026 120.400 0.282 0.000 2.671 214 D HA 0.043 4.684 4.640 0.002 0.000 0.228 214 D C 1.654 178.260 176.300 0.510 0.000 1.102 214 D CA -0.076 54.111 54.000 0.311 0.000 1.044 214 D CB 0.700 41.584 40.800 0.139 0.000 1.113 214 D HN 0.203 nan 8.370 nan 0.000 0.480 215 V N 0.074 120.324 119.914 0.561 0.000 2.439 215 V HA -0.190 3.931 4.120 0.002 0.000 0.253 215 V C 0.700 177.123 176.094 0.549 0.000 1.074 215 V CA 1.231 63.811 62.300 0.466 0.000 1.076 215 V CB -0.146 31.916 31.823 0.397 0.000 0.664 215 V HN 0.647 nan 8.190 nan 0.000 0.461 216 W N 0.630 122.117 121.300 0.311 0.000 2.525 216 W HA 0.339 5.000 4.660 0.002 0.000 0.294 216 W C -1.151 175.603 176.519 0.392 0.000 1.044 216 W CA -0.678 56.900 57.345 0.390 0.000 1.169 216 W CB 0.903 30.639 29.460 0.460 0.000 1.042 216 W HN 0.137 nan 8.180 nan 0.000 0.316 217 E N 3.561 123.843 120.200 0.136 0.000 2.092 217 E HA 0.445 4.796 4.350 0.002 0.000 0.271 217 E C 0.087 176.640 176.600 -0.079 0.000 0.919 217 E CA 0.045 56.534 56.400 0.149 0.000 0.760 217 E CB 2.036 31.896 29.700 0.267 0.000 1.106 217 E HN 0.378 nan 8.360 nan 0.000 0.408 218 S N 2.901 118.576 115.700 -0.041 0.000 2.930 218 S HA 0.588 5.059 4.470 0.002 0.000 0.306 218 S C -1.009 173.590 174.600 -0.002 0.000 1.238 218 S CA -0.839 57.297 58.200 -0.106 0.000 1.000 218 S CB 1.362 64.390 63.200 -0.286 0.000 1.342 218 S HN 0.589 nan 8.310 nan 0.000 0.575 219 N N -1.184 117.578 118.700 0.105 0.000 3.439 219 N HA 0.469 5.210 4.740 0.002 0.000 0.285 219 N C -0.082 175.600 175.510 0.286 0.000 1.386 219 N CA -0.324 52.807 53.050 0.136 0.000 0.824 219 N CB 0.145 38.626 38.487 -0.010 0.000 1.632 219 N HN 1.190 nan 8.380 nan 0.000 0.421 220 A N -1.602 121.361 122.820 0.237 0.000 2.235 220 A HA 0.178 4.499 4.320 0.002 0.000 0.208 220 A C 0.206 177.794 177.584 0.007 0.000 1.172 220 A CA 0.757 52.853 52.037 0.099 0.000 0.786 220 A CB -1.020 17.942 19.000 -0.064 0.000 0.804 220 A HN 0.547 nan 8.150 nan 0.000 0.479 221 Y N -1.393 118.967 120.300 0.100 0.000 2.558 221 Y HA 0.556 5.107 4.550 0.001 0.000 0.273 221 Y C 1.075 177.147 175.900 0.288 0.000 1.100 221 Y CA 0.113 58.273 58.100 0.100 0.000 1.276 221 Y CB 0.354 38.806 38.460 -0.013 0.000 1.196 221 Y HN 0.297 nan 8.280 nan 0.000 0.527 222 A N -0.166 122.925 122.820 0.452 0.000 2.612 222 A HA 0.644 4.965 4.320 0.002 0.000 0.293 222 A C -1.582 175.974 177.584 -0.046 0.000 1.075 222 A CA -0.622 51.547 52.037 0.220 0.000 0.680 222 A CB 0.734 19.764 19.000 0.050 0.000 1.279 222 A HN 0.160 nan 8.150 nan 0.000 0.411 223 F N -0.789 118.798 119.950 -0.606 0.000 2.640 223 F HA 0.969 5.497 4.527 0.002 0.000 0.324 223 F C -0.266 175.352 175.800 -0.304 0.000 1.077 223 F CA -0.744 56.873 58.000 -0.639 0.000 0.965 223 F CB 1.750 40.058 39.000 -1.154 0.000 1.351 223 F HN 1.222 nan 8.300 nan 0.000 0.487 224 A N 1.968 124.604 122.820 -0.307 0.000 2.488 224 A HA 0.589 4.910 4.320 0.002 0.000 0.298 224 A C -2.216 175.522 177.584 0.257 0.000 1.044 224 A CA -0.478 51.495 52.037 -0.107 0.000 0.693 224 A CB 0.934 19.948 19.000 0.023 0.000 1.272 224 A HN 1.029 nan 8.150 nan 0.000 0.402 225 F N 3.026 123.074 119.950 0.163 0.000 2.308 225 F HA 0.527 5.055 4.527 0.002 0.000 0.370 225 F C -0.493 175.440 175.800 0.221 0.000 1.100 225 F CA -0.214 57.950 58.000 0.272 0.000 1.108 225 F CB 1.002 40.199 39.000 0.329 0.000 1.293 225 F HN 0.465 nan 8.300 nan 0.000 0.478 226 T N 7.346 122.148 114.554 0.414 0.000 2.892 226 T HA 0.305 4.656 4.350 0.002 0.000 0.311 226 T C -2.652 172.119 174.700 0.118 0.000 1.033 226 T CA -1.292 60.946 62.100 0.230 0.000 0.991 226 T CB 1.456 70.517 68.868 0.321 0.000 0.981 226 T HN 0.362 nan 8.240 nan 0.000 0.457 227 P HA 0.420 nan 4.420 nan 0.000 0.276 227 P C -1.049 176.307 177.300 0.093 0.000 1.261 227 P CA -0.498 62.615 63.100 0.022 0.000 0.800 227 P CB 0.819 32.513 31.700 -0.009 0.000 1.066 228 H N -1.377 117.755 119.070 0.102 0.000 2.954 228 H HA 0.691 5.248 4.556 0.002 0.000 0.361 228 H C -0.963 174.366 175.328 0.003 0.000 1.122 228 H CA -1.152 54.934 56.048 0.063 0.000 1.217 228 H CB 1.676 31.481 29.762 0.071 0.000 1.776 228 H HN 0.533 nan 8.280 nan 0.000 0.533 229 A N 1.516 124.365 122.820 0.047 0.000 2.354 229 A HA 0.768 5.089 4.320 0.002 0.000 0.321 229 A C -0.717 176.844 177.584 -0.038 0.000 1.125 229 A CA -0.515 51.494 52.037 -0.045 0.000 0.799 229 A CB 0.982 19.870 19.000 -0.186 0.000 1.293 229 A HN 0.780 nan 8.150 nan 0.000 0.452 230 c N -0.616 117.962 118.600 -0.037 0.000 2.848 230 c HA 0.576 5.147 4.570 0.002 0.000 0.317 230 c C 1.808 175.853 174.090 -0.074 0.000 1.260 230 c CA -0.112 56.192 56.329 -0.041 0.000 1.656 230 c CB 1.513 44.016 42.510 -0.012 0.000 2.174 230 c HN 0.921 nan 8.230 nan 0.000 0.479 231 T N 0.475 114.977 114.554 -0.086 0.000 3.007 231 T HA -0.021 4.330 4.350 0.002 0.000 0.270 231 T C 0.480 175.112 174.700 -0.114 0.000 1.107 231 T CA 1.528 63.572 62.100 -0.094 0.000 1.118 231 T CB -0.174 68.643 68.868 -0.085 0.000 0.889 231 T HN 0.798 nan 8.240 nan 0.000 0.506 232 T N 1.718 116.179 114.554 -0.155 0.000 3.335 232 T HA 0.242 4.593 4.350 0.002 0.000 0.321 232 T C 0.372 174.998 174.700 -0.124 0.000 0.960 232 T CA -0.783 61.218 62.100 -0.165 0.000 1.034 232 T CB 1.446 70.151 68.868 -0.272 0.000 1.040 232 T HN -0.006 nan 8.240 nan 0.000 0.454 233 N N 1.567 120.238 118.700 -0.049 0.000 2.354 233 N HA -0.023 4.718 4.740 0.002 0.000 0.179 233 N C 0.765 176.296 175.510 0.034 0.000 1.021 233 N CA 0.586 53.636 53.050 -0.000 0.000 0.887 233 N CB 0.478 38.967 38.487 0.003 0.000 0.974 233 N HN 0.698 nan 8.380 nan 0.000 0.437 234 E N 0.734 120.954 120.200 0.033 0.000 2.391 234 E HA -0.070 4.281 4.350 0.002 0.000 0.255 234 E C -0.152 176.539 176.600 0.150 0.000 1.187 234 E CA -0.447 56.002 56.400 0.082 0.000 0.941 234 E CB 0.440 30.180 29.700 0.068 0.000 1.010 234 E HN 0.158 nan 8.360 nan 0.000 0.458 235 Y N 1.790 122.122 120.300 0.053 0.000 2.597 235 Y HA -0.021 4.530 4.550 0.002 0.000 0.336 235 Y C 0.324 176.312 175.900 0.148 0.000 1.216 235 Y CA 0.854 58.990 58.100 0.060 0.000 1.463 235 Y CB 0.348 38.815 38.460 0.011 0.000 1.303 235 Y HN 0.560 nan 8.280 nan 0.000 0.576 236 H N 3.447 122.261 119.070 -0.427 0.000 3.081 236 H HA 0.375 4.932 4.556 0.002 0.000 0.322 236 H C -2.328 172.814 175.328 -0.311 0.000 1.266 236 H CA -0.906 55.017 56.048 -0.209 0.000 1.279 236 H CB 0.270 29.988 29.762 -0.073 0.000 1.954 236 H HN 0.509 nan 8.280 nan 0.000 0.530 237 V N 2.674 122.370 119.914 -0.364 0.000 2.427 237 V HA 0.313 4.434 4.120 0.002 0.000 0.286 237 V C 1.140 177.092 176.094 -0.237 0.000 1.034 237 V CA -0.472 61.633 62.300 -0.325 0.000 0.893 237 V CB 0.749 32.495 31.823 -0.127 0.000 0.982 237 V HN 0.919 nan 8.190 nan 0.000 0.452 238 c N 2.877 121.344 118.600 -0.221 0.000 2.365 238 c HA 0.893 5.464 4.570 0.002 0.000 0.349 238 c C -0.060 174.049 174.090 0.031 0.000 1.191 238 c CA -0.758 55.526 56.329 -0.076 0.000 2.114 238 c CB 0.768 43.216 42.510 -0.103 0.000 2.367 238 c HN 1.008 nan 8.230 nan 0.000 0.530 239 E N 1.570 121.795 120.200 0.041 0.000 2.267 239 E HA 0.428 4.779 4.350 0.002 0.000 0.248 239 E C 0.878 177.458 176.600 -0.033 0.000 0.899 239 E CA 0.545 56.967 56.400 0.038 0.000 0.764 239 E CB 0.766 30.528 29.700 0.104 0.000 1.227 239 E HN 1.446 nan 8.360 nan 0.000 0.421 240 T N 0.652 115.154 114.554 -0.086 0.000 12.623 240 T HA -0.489 3.862 4.350 0.002 0.000 0.419 240 T C 1.772 176.437 174.700 -0.059 0.000 1.441 240 T CA 3.135 65.177 62.100 -0.097 0.000 2.378 240 T CB -2.525 66.272 68.868 -0.118 0.000 2.840 240 T HN 0.805 nan 8.240 nan 0.000 0.770 241 T N 1.887 116.417 114.554 -0.041 0.000 2.821 241 T HA -0.012 4.339 4.350 0.002 0.000 0.267 241 T C 1.386 176.075 174.700 -0.018 0.000 1.046 241 T CA 1.625 63.709 62.100 -0.027 0.000 1.139 241 T CB -0.600 68.258 68.868 -0.016 0.000 0.871 241 T HN 0.764 nan 8.240 nan 0.000 0.454 242 N N 0.753 119.448 118.700 -0.009 0.000 2.346 242 N HA 0.190 4.931 4.740 0.002 0.000 0.225 242 N C -0.746 174.760 175.510 -0.007 0.000 1.144 242 N CA -0.099 52.954 53.050 0.006 0.000 0.837 242 N CB -0.515 37.989 38.487 0.029 0.000 1.069 242 N HN 0.410 nan 8.380 nan 0.000 0.487 243 c N 0.333 118.915 118.600 -0.029 0.000 2.345 243 c HA 0.765 5.336 4.570 0.002 0.000 0.323 243 c C 1.249 175.302 174.090 -0.061 0.000 1.276 243 c CA -0.910 55.392 56.329 -0.046 0.000 1.543 243 c CB 0.794 43.273 42.510 -0.051 0.000 2.211 243 c HN 0.419 nan 8.230 nan 0.000 0.493 244 G N 1.378 110.133 108.800 -0.075 0.000 2.671 244 G HA2 0.813 4.774 3.960 0.002 0.000 0.275 244 G HA3 0.813 4.774 3.960 0.002 0.000 0.275 244 G C 0.071 174.871 174.900 -0.166 0.000 1.368 244 G CA 0.235 45.257 45.100 -0.129 0.000 1.044 244 G HN 1.633 nan 8.290 nan 0.000 0.543 245 G N -2.277 106.368 108.800 -0.259 0.000 2.610 245 G HA2 0.097 4.058 3.960 0.002 0.000 0.304 245 G HA3 0.097 4.058 3.960 0.002 0.000 0.304 245 G C 0.933 175.568 174.900 -0.442 0.000 1.309 245 G CA 0.729 45.626 45.100 -0.337 0.000 0.906 245 G HN 1.414 nan 8.290 nan 0.000 0.521 246 T N -0.930 113.237 114.554 -0.646 0.000 2.849 246 T HA -0.124 4.227 4.350 0.002 0.000 0.270 246 T C 1.723 175.986 174.700 -0.729 0.000 1.066 246 T CA 2.540 64.173 62.100 -0.779 0.000 1.130 246 T CB -0.174 68.031 68.868 -1.106 0.000 0.864 246 T HN 0.537 nan 8.240 nan 0.000 0.481 247 Y N 1.589 121.650 120.300 -0.398 0.000 2.457 247 Y HA 0.447 4.998 4.550 0.002 0.000 0.263 247 Y C 0.847 176.621 175.900 -0.211 0.000 1.164 247 Y CA -1.273 56.634 58.100 -0.322 0.000 1.274 247 Y CB 0.021 38.346 38.460 -0.226 0.000 1.097 247 Y HN 0.096 nan 8.280 nan 0.000 0.523 248 S N -0.416 115.226 115.700 -0.096 0.000 2.548 248 S HA 0.208 4.679 4.470 0.002 0.000 0.286 248 S C 0.662 175.193 174.600 -0.115 0.000 1.098 248 S CA -0.853 57.294 58.200 -0.089 0.000 0.930 248 S CB 2.197 65.344 63.200 -0.088 0.000 1.070 248 S HN 0.084 nan 8.310 nan 0.000 0.480 249 E N 1.066 121.218 120.200 -0.082 0.000 2.333 249 E HA -0.117 4.234 4.350 0.002 0.000 0.198 249 E C -0.130 176.407 176.600 -0.106 0.000 1.007 249 E CA 0.958 57.312 56.400 -0.077 0.000 0.845 249 E CB 0.083 29.756 29.700 -0.045 0.000 0.766 249 E HN 0.523 nan 8.360 nan 0.000 0.507 250 D N -0.043 120.286 120.400 -0.119 0.000 2.472 250 D HA 0.092 4.733 4.640 0.002 0.000 0.234 250 D C 0.961 177.105 176.300 -0.261 0.000 1.088 250 D CA -0.273 53.642 54.000 -0.142 0.000 0.882 250 D CB 0.543 41.305 40.800 -0.063 0.000 1.037 250 D HN -0.170 nan 8.370 nan 0.000 0.520 251 R N 2.597 122.809 120.500 -0.480 0.000 2.132 251 R HA -0.180 4.161 4.340 0.002 0.000 0.233 251 R C 0.953 176.840 176.300 -0.689 0.000 1.125 251 R CA 1.662 57.307 56.100 -0.758 0.000 0.914 251 R CB -0.266 29.273 30.300 -1.268 0.000 0.845 251 R HN 0.423 nan 8.270 nan 0.000 0.431 252 F N 1.082 120.994 119.950 -0.064 0.000 2.743 252 F HA 0.243 4.771 4.527 0.002 0.000 0.298 252 F C 0.350 176.123 175.800 -0.044 0.000 1.287 252 F CA -0.422 57.545 58.000 -0.055 0.000 1.436 252 F CB -0.304 38.670 39.000 -0.044 0.000 1.099 252 F HN 0.074 nan 8.300 nan 0.000 0.516 253 A N 0.755 123.568 122.820 -0.013 0.000 2.276 253 A HA 0.810 5.131 4.320 0.002 0.000 0.316 253 A C 0.583 178.169 177.584 0.004 0.000 1.229 253 A CA 0.214 52.254 52.037 0.005 0.000 0.851 253 A CB 0.269 19.252 19.000 -0.027 0.000 1.165 253 A HN 0.714 nan 8.150 nan 0.000 0.513 254 G N 1.324 110.140 108.800 0.027 0.000 2.342 254 G HA2 -0.061 3.900 3.960 0.002 0.000 0.220 254 G HA3 -0.061 3.900 3.960 0.002 0.000 0.220 254 G C 0.117 175.050 174.900 0.055 0.000 1.243 254 G CA -0.084 45.042 45.100 0.044 0.000 1.083 254 G HN 0.631 nan 8.290 nan 0.000 0.500 255 K N -0.829 119.623 120.400 0.086 0.000 2.358 255 K HA 0.388 4.709 4.320 0.002 0.000 0.197 255 K C 0.087 176.701 176.600 0.024 0.000 1.025 255 K CA 0.266 56.574 56.287 0.035 0.000 1.104 255 K CB 0.353 32.834 32.500 -0.032 0.000 0.855 255 K HN 0.460 nan 8.250 nan 0.000 0.531 256 c N 0.357 118.985 118.600 0.047 0.000 2.719 256 c HA 0.332 4.903 4.570 0.002 0.000 0.327 256 c C -0.327 173.781 174.090 0.029 0.000 1.238 256 c CA -0.975 55.376 56.329 0.036 0.000 1.727 256 c CB 1.560 44.102 42.510 0.054 0.000 2.256 256 c HN 0.254 nan 8.230 nan 0.000 0.489 257 D N 0.751 121.166 120.400 0.024 0.000 2.393 257 D HA 0.459 5.100 4.640 0.002 0.000 0.232 257 D C 0.519 176.761 176.300 -0.096 0.000 1.192 257 D CA 0.172 54.184 54.000 0.020 0.000 0.882 257 D CB 1.183 42.012 40.800 0.049 0.000 1.038 257 D HN 0.657 nan 8.370 nan 0.000 0.499 258 A N 3.480 126.228 122.820 -0.119 0.000 2.147 258 A HA -0.017 4.304 4.320 0.002 0.000 0.211 258 A C 1.668 178.984 177.584 -0.446 0.000 1.160 258 A CA 0.335 52.189 52.037 -0.305 0.000 0.781 258 A CB 0.203 19.059 19.000 -0.240 0.000 0.842 258 A HN 0.346 nan 8.150 nan 0.000 0.475 259 N N -0.194 118.381 118.700 -0.207 0.000 2.439 259 N HA 0.209 4.950 4.740 0.002 0.000 0.176 259 N C 1.318 176.798 175.510 -0.050 0.000 1.029 259 N CA 1.078 54.064 53.050 -0.107 0.000 0.886 259 N CB -0.309 38.251 38.487 0.123 0.000 1.057 259 N HN 0.510 nan 8.380 nan 0.000 0.437 260 G N 0.804 109.638 108.800 0.055 0.000 2.633 260 G HA2 -0.310 3.651 3.960 0.002 0.000 0.263 260 G HA3 -0.310 3.651 3.960 0.002 0.000 0.263 260 G C -0.341 174.782 174.900 0.370 0.000 1.310 260 G CA 0.136 45.441 45.100 0.342 0.000 0.914 260 G HN 0.474 nan 8.290 nan 0.000 0.569 261 c N 2.444 121.250 118.600 0.343 0.000 2.357 261 c HA 0.594 5.165 4.570 0.002 0.000 0.300 261 c C 0.245 174.387 174.090 0.087 0.000 1.074 261 c CA -0.351 56.059 56.329 0.135 0.000 1.566 261 c CB -1.676 40.777 42.510 -0.094 0.000 1.791 261 c HN 0.819 nan 8.230 nan 0.000 0.415 262 D N 1.513 121.972 120.400 0.099 0.000 2.383 262 D HA 0.209 4.850 4.640 0.002 0.000 0.248 262 D C -0.806 175.566 176.300 0.120 0.000 1.170 262 D CA -0.297 53.777 54.000 0.123 0.000 0.977 262 D CB 0.638 41.522 40.800 0.141 0.000 1.120 262 D HN 0.564 nan 8.370 nan 0.000 0.481 263 Y N -0.063 120.263 120.300 0.044 0.000 2.344 263 Y HA 0.185 4.735 4.550 0.001 0.000 0.328 263 Y C -1.054 174.825 175.900 -0.034 0.000 1.067 263 Y CA -0.982 57.145 58.100 0.046 0.000 1.247 263 Y CB 1.173 39.676 38.460 0.072 0.000 1.113 263 Y HN 0.314 nan 8.280 nan 0.000 0.465 264 N N 7.671 126.339 118.700 -0.054 0.000 2.485 264 N HA 0.317 5.058 4.740 0.002 0.000 0.243 264 N C -2.276 173.150 175.510 -0.140 0.000 0.987 264 N CA -2.559 50.371 53.050 -0.200 0.000 0.940 264 N CB 1.875 40.285 38.487 -0.128 0.000 1.122 264 N HN 0.307 nan 8.380 nan 0.000 0.509 265 P HA -0.187 nan 4.420 nan 0.000 0.216 265 P C 0.874 178.238 177.300 0.106 0.000 1.157 265 P CA 1.297 64.484 63.100 0.144 0.000 0.880 265 P CB 0.006 31.903 31.700 0.329 0.000 0.791 266 Y N 0.188 120.507 120.300 0.031 0.000 2.097 266 Y HA -0.197 4.354 4.550 0.002 0.000 0.282 266 Y C 2.612 178.558 175.900 0.076 0.000 1.152 266 Y CA 1.552 59.683 58.100 0.053 0.000 1.136 266 Y CB -0.713 37.773 38.460 0.043 0.000 0.975 266 Y HN -0.222 nan 8.280 nan 0.000 0.498 267 R N -0.722 119.953 120.500 0.292 0.000 2.159 267 R HA -0.155 4.186 4.340 0.002 0.000 0.237 267 R C 1.465 178.104 176.300 0.565 0.000 1.131 267 R CA 1.256 57.540 56.100 0.307 0.000 0.982 267 R CB -0.098 30.257 30.300 0.092 0.000 0.868 267 R HN 0.317 nan 8.270 nan 0.000 0.453 268 M N -1.049 118.726 119.600 0.292 0.000 2.494 268 M HA 0.145 4.626 4.480 0.002 0.000 0.232 268 M C 0.784 177.168 176.300 0.139 0.000 1.137 268 M CA 0.623 56.089 55.300 0.276 0.000 1.012 268 M CB 0.988 33.374 32.600 -0.356 0.000 1.567 268 M HN 0.384 nan 8.290 nan 0.000 0.486 269 G N 1.403 110.208 108.800 0.008 0.000 2.143 269 G HA2 -0.178 3.783 3.960 0.002 0.000 0.175 269 G HA3 -0.178 3.783 3.960 0.002 0.000 0.175 269 G C -0.251 174.484 174.900 -0.275 0.000 1.004 269 G CA -0.552 44.321 45.100 -0.378 0.000 0.671 269 G HN 0.462 nan 8.290 nan 0.000 0.512 270 N N 1.092 119.679 118.700 -0.189 0.000 2.564 270 N HA 0.319 5.060 4.740 0.002 0.000 0.248 270 N C -1.694 173.564 175.510 -0.419 0.000 0.986 270 N CA -1.087 51.838 53.050 -0.209 0.000 0.921 270 N CB 2.810 41.246 38.487 -0.084 0.000 1.136 270 N HN 0.132 nan 8.380 nan 0.000 0.509 271 P HA 0.006 nan 4.420 nan 0.000 0.216 271 P C 0.249 177.231 177.300 -0.531 0.000 1.156 271 P CA 1.058 63.429 63.100 -1.216 0.000 0.855 271 P CB 0.643 31.982 31.700 -0.602 0.000 0.786 272 D N -1.605 118.664 120.400 -0.217 0.000 2.325 272 D HA 0.065 4.706 4.640 0.002 0.000 0.225 272 D C 1.085 177.388 176.300 0.004 0.000 1.096 272 D CA -0.104 53.848 54.000 -0.079 0.000 0.844 272 D CB -0.654 40.108 40.800 -0.063 0.000 0.925 272 D HN 0.059 nan 8.370 nan 0.000 0.513 273 F N 0.080 119.974 119.950 -0.093 0.000 2.317 273 F HA 0.143 4.671 4.527 0.002 0.000 0.293 273 F C -0.122 175.690 175.800 0.019 0.000 1.085 273 F CA 0.225 58.208 58.000 -0.029 0.000 1.390 273 F CB 0.167 39.178 39.000 0.019 0.000 1.077 273 F HN -0.149 nan 8.300 nan 0.000 0.517 274 Y N 0.942 121.045 120.300 -0.329 0.000 2.338 274 Y HA 0.585 5.136 4.550 0.002 0.000 0.333 274 Y C -0.186 175.577 175.900 -0.228 0.000 0.968 274 Y CA -0.090 57.731 58.100 -0.465 0.000 1.123 274 Y CB 1.143 39.461 38.460 -0.237 0.000 1.165 274 Y HN 0.305 nan 8.280 nan 0.000 0.452 275 G N 4.050 112.483 108.800 -0.611 0.000 2.344 275 G HA2 0.139 4.100 3.960 0.002 0.000 0.282 275 G HA3 0.139 4.100 3.960 0.002 0.000 0.282 275 G C -1.830 172.767 174.900 -0.505 0.000 1.281 275 G CA -1.390 43.385 45.100 -0.542 0.000 0.877 275 G HN 0.435 nan 8.290 nan 0.000 0.494 276 K N 0.566 120.702 120.400 -0.439 0.000 2.379 276 K HA 0.479 4.800 4.320 0.002 0.000 0.284 276 K C 1.193 177.641 176.600 -0.254 0.000 1.044 276 K CA 1.198 57.288 56.287 -0.328 0.000 0.974 276 K CB 0.890 33.209 32.500 -0.303 0.000 0.962 276 K HN 1.994 nan 8.250 nan 0.000 0.474 277 G N 1.633 110.300 108.800 -0.222 0.000 2.205 277 G HA2 -0.281 3.679 3.960 0.002 0.000 0.261 277 G HA3 -0.281 3.679 3.960 0.002 0.000 0.261 277 G C 0.187 174.977 174.900 -0.182 0.000 0.980 277 G CA 0.086 45.083 45.100 -0.171 0.000 0.632 277 G HN 0.439 nan 8.290 nan 0.000 0.533 278 K N 0.109 120.362 120.400 -0.245 0.000 2.273 278 K HA 0.451 4.772 4.320 0.002 0.000 0.240 278 K C 1.724 178.167 176.600 -0.262 0.000 1.056 278 K CA 0.191 56.337 56.287 -0.236 0.000 0.910 278 K CB -0.453 31.881 32.500 -0.278 0.000 1.196 278 K HN 0.041 nan 8.250 nan 0.000 0.509 279 T N 0.932 115.350 114.554 -0.227 0.000 2.570 279 T HA -0.145 4.205 4.350 0.002 0.000 0.266 279 T C 0.823 175.321 174.700 -0.337 0.000 1.071 279 T CA 1.031 63.020 62.100 -0.185 0.000 1.172 279 T CB -0.140 68.727 68.868 -0.002 0.000 0.864 279 T HN 0.192 nan 8.240 nan 0.000 0.421 280 L N 3.416 124.257 121.223 -0.636 0.000 2.454 280 L HA 0.131 4.472 4.340 0.002 0.000 0.284 280 L C -0.059 176.350 176.870 -0.770 0.000 1.139 280 L CA 0.324 54.663 54.840 -0.834 0.000 0.911 280 L CB -0.538 40.727 42.059 -1.325 0.000 1.262 280 L HN 0.242 nan 8.230 nan 0.000 0.453 281 D N 3.029 123.101 120.400 -0.548 0.000 2.336 281 D HA -0.001 4.640 4.640 0.002 0.000 0.249 281 D C 1.227 177.237 176.300 -0.483 0.000 1.213 281 D CA -0.020 53.708 54.000 -0.453 0.000 0.870 281 D CB 1.280 41.913 40.800 -0.278 0.000 1.076 281 D HN 0.617 nan 8.370 nan 0.000 0.483 282 T N -0.476 113.735 114.554 -0.571 0.000 3.160 282 T HA -0.106 4.245 4.350 0.002 0.000 0.257 282 T C 1.734 176.320 174.700 -0.189 0.000 1.147 282 T CA 0.524 62.382 62.100 -0.404 0.000 1.064 282 T CB -0.044 68.520 68.868 -0.507 0.000 0.949 282 T HN 0.255 nan 8.240 nan 0.000 0.526 283 S N 0.836 116.416 115.700 -0.200 0.000 2.453 283 S HA 0.096 4.567 4.470 0.002 0.000 0.231 283 S C 1.004 175.562 174.600 -0.070 0.000 1.005 283 S CA -0.431 57.691 58.200 -0.131 0.000 0.949 283 S CB -0.193 62.929 63.200 -0.130 0.000 0.774 283 S HN 0.649 nan 8.310 nan 0.000 0.510 284 R N 0.443 120.911 120.500 -0.052 0.000 2.893 284 R HA 0.615 4.956 4.340 0.002 0.000 0.245 284 R C -0.646 175.707 176.300 0.089 0.000 1.192 284 R CA -1.037 55.059 56.100 -0.007 0.000 1.077 284 R CB 0.806 31.087 30.300 -0.031 0.000 1.253 284 R HN 0.111 nan 8.270 nan 0.000 0.505 285 K N 0.988 121.422 120.400 0.056 0.000 2.098 285 K HA 0.405 4.726 4.320 0.002 0.000 0.261 285 K C -1.132 175.540 176.600 0.121 0.000 0.987 285 K CA -0.441 55.864 56.287 0.029 0.000 0.916 285 K CB 0.706 33.160 32.500 -0.077 0.000 1.039 285 K HN 0.502 nan 8.250 nan 0.000 0.455 286 F N -1.712 118.167 119.950 -0.118 0.000 2.869 286 F HA 0.502 5.030 4.527 0.002 0.000 0.325 286 F C -0.962 174.702 175.800 -0.227 0.000 1.184 286 F CA -1.154 56.755 58.000 -0.151 0.000 0.951 286 F CB 1.517 40.444 39.000 -0.121 0.000 1.421 286 F HN 0.199 nan 8.300 nan 0.000 0.501 287 T N 1.308 115.809 114.554 -0.088 0.000 2.792 287 T HA 0.583 4.934 4.350 0.002 0.000 0.280 287 T C -1.194 173.192 174.700 -0.525 0.000 0.990 287 T CA -0.527 61.337 62.100 -0.394 0.000 0.960 287 T CB 1.595 70.162 68.868 -0.501 0.000 0.939 287 T HN 0.535 nan 8.240 nan 0.000 0.439 288 V N 4.936 124.275 119.914 -0.957 0.000 2.266 288 V HA 0.289 4.410 4.120 0.002 0.000 0.271 288 V C 0.024 175.504 176.094 -1.023 0.000 1.032 288 V CA -0.763 60.822 62.300 -1.192 0.000 0.806 288 V CB 0.964 31.818 31.823 -1.614 0.000 1.052 288 V HN 0.749 nan 8.190 nan 0.000 0.449 289 V N 3.373 122.677 119.914 -1.016 0.000 2.498 289 V HA 0.613 4.734 4.120 0.002 0.000 0.279 289 V C 0.370 176.089 176.094 -0.626 0.000 1.048 289 V CA -0.034 61.808 62.300 -0.764 0.000 0.967 289 V CB 1.283 32.594 31.823 -0.854 0.000 0.988 289 V HN 0.824 nan 8.190 nan 0.000 0.473 290 S N 4.653 120.167 115.700 -0.311 0.000 2.541 290 S HA 0.731 5.202 4.470 0.002 0.000 0.280 290 S C -0.635 173.975 174.600 0.016 0.000 1.112 290 S CA -1.131 56.950 58.200 -0.198 0.000 0.925 290 S CB 2.076 65.078 63.200 -0.331 0.000 1.067 290 S HN 0.755 nan 8.310 nan 0.000 0.479 291 R N 0.600 121.129 120.500 0.049 0.000 2.832 291 R HA 0.682 5.023 4.340 0.002 0.000 0.271 291 R C -1.592 174.715 176.300 0.011 0.000 0.996 291 R CA -0.803 55.394 56.100 0.162 0.000 0.977 291 R CB 1.122 31.524 30.300 0.171 0.000 1.168 291 R HN 0.526 nan 8.270 nan 0.000 0.482 292 F N 0.980 121.026 119.950 0.160 0.000 2.610 292 F HA 0.325 4.853 4.527 0.002 0.000 0.355 292 F C -0.431 175.452 175.800 0.139 0.000 1.140 292 F CA -0.624 57.472 58.000 0.160 0.000 1.037 292 F CB 1.605 40.672 39.000 0.112 0.000 1.287 292 F HN 0.372 nan 8.300 nan 0.000 0.457 293 E N 0.828 121.179 120.200 0.252 0.000 2.288 293 E HA 0.345 4.696 4.350 0.002 0.000 0.268 293 E C -1.072 175.639 176.600 0.185 0.000 0.885 293 E CA -1.403 55.111 56.400 0.189 0.000 0.767 293 E CB 2.428 32.205 29.700 0.128 0.000 1.220 293 E HN 0.492 nan 8.360 nan 0.000 0.427 294 E N 2.405 122.696 120.200 0.152 0.000 2.465 294 E HA -0.114 4.236 4.350 0.002 0.000 0.260 294 E C -0.337 176.287 176.600 0.039 0.000 0.980 294 E CA 0.256 56.743 56.400 0.144 0.000 0.927 294 E CB 0.033 29.795 29.700 0.104 0.000 0.934 294 E HN 0.535 nan 8.360 nan 0.000 0.459 295 N N 2.071 120.745 118.700 -0.045 0.000 2.778 295 N HA -0.263 4.478 4.740 0.002 0.000 0.249 295 N C -0.965 174.290 175.510 -0.424 0.000 1.069 295 N CA 1.588 54.281 53.050 -0.595 0.000 0.831 295 N CB -1.134 37.118 38.487 -0.393 0.000 1.142 295 N HN 0.653 nan 8.380 nan 0.000 0.573 296 K N 0.137 120.514 120.400 -0.039 0.000 2.565 296 K HA 0.417 4.738 4.320 0.002 0.000 0.251 296 K C -1.689 174.991 176.600 0.134 0.000 0.956 296 K CA -0.596 55.711 56.287 0.033 0.000 0.809 296 K CB 1.091 33.591 32.500 -0.000 0.000 1.267 296 K HN -0.038 nan 8.250 nan 0.000 0.438 297 L N 3.337 124.634 121.223 0.123 0.000 2.316 297 L HA 0.378 4.719 4.340 0.002 0.000 0.280 297 L C -0.688 176.271 176.870 0.147 0.000 1.006 297 L CA -0.036 54.833 54.840 0.047 0.000 0.836 297 L CB 1.636 43.612 42.059 -0.137 0.000 1.221 297 L HN 0.631 nan 8.230 nan 0.000 0.418 298 S N 3.201 119.009 115.700 0.180 0.000 2.638 298 S HA 0.791 5.262 4.470 0.002 0.000 0.298 298 S C -0.662 174.068 174.600 0.216 0.000 1.111 298 S CA -0.819 57.507 58.200 0.211 0.000 1.027 298 S CB 2.123 65.418 63.200 0.157 0.000 1.064 298 S HN 0.546 nan 8.310 nan 0.000 0.525 299 Q N 0.950 120.850 119.800 0.167 0.000 2.371 299 Q HA 0.372 4.713 4.340 0.002 0.000 0.244 299 Q C -2.216 173.764 176.000 -0.034 0.000 0.882 299 Q CA -0.538 55.219 55.803 -0.077 0.000 0.866 299 Q CB 1.161 29.779 28.738 -0.200 0.000 1.399 299 Q HN 0.907 nan 8.270 nan 0.000 0.432 300 Y N 1.346 121.516 120.300 -0.218 0.000 2.570 300 Y HA 0.847 5.398 4.550 0.002 0.000 0.345 300 Y C -1.630 174.083 175.900 -0.311 0.000 1.014 300 Y CA -1.118 56.910 58.100 -0.120 0.000 1.063 300 Y CB 1.106 39.550 38.460 -0.025 0.000 1.272 300 Y HN 0.275 nan 8.280 nan 0.000 0.477 301 F N 1.492 121.461 119.950 0.031 0.000 2.541 301 F HA 0.673 5.201 4.527 0.001 0.000 0.331 301 F C -0.554 175.141 175.800 -0.175 0.000 1.057 301 F CA -1.520 56.380 58.000 -0.166 0.000 0.975 301 F CB 1.679 40.611 39.000 -0.114 0.000 1.246 301 F HN 0.370 nan 8.300 nan 0.000 0.484 302 I N 1.875 122.356 120.570 -0.149 0.000 2.437 302 I HA 0.247 4.418 4.170 0.002 0.000 0.279 302 I C -0.859 175.160 176.117 -0.163 0.000 1.028 302 I CA -0.245 60.856 61.300 -0.331 0.000 1.142 302 I CB 1.003 38.547 38.000 -0.761 0.000 1.266 302 I HN 0.413 nan 8.210 nan 0.000 0.461 303 Q N 4.870 124.610 119.800 -0.100 0.000 2.333 303 Q HA 0.261 4.602 4.340 0.002 0.000 0.268 303 Q C -0.911 175.052 176.000 -0.061 0.000 1.007 303 Q CA -0.525 55.236 55.803 -0.071 0.000 0.810 303 Q CB 1.726 30.392 28.738 -0.120 0.000 1.264 303 Q HN 0.663 nan 8.270 nan 0.000 0.452 304 D N 2.550 122.925 120.400 -0.040 0.000 2.699 304 D HA -0.243 4.398 4.640 0.002 0.000 0.239 304 D C 0.849 177.148 176.300 -0.001 0.000 1.136 304 D CA 1.055 55.044 54.000 -0.018 0.000 0.668 304 D CB -1.398 39.390 40.800 -0.019 0.000 1.060 304 D HN 1.044 nan 8.370 nan 0.000 0.429 305 G N -0.566 108.227 108.800 -0.011 0.000 2.609 305 G HA2 -0.470 3.491 3.960 0.002 0.000 0.235 305 G HA3 -0.470 3.491 3.960 0.002 0.000 0.235 305 G C 0.619 175.530 174.900 0.018 0.000 1.177 305 G CA 0.368 45.496 45.100 0.046 0.000 0.707 305 G HN 0.598 nan 8.290 nan 0.000 0.513 306 R N 1.470 121.979 120.500 0.015 0.000 2.640 306 R HA 0.300 4.641 4.340 0.002 0.000 0.270 306 R C 0.763 177.033 176.300 -0.050 0.000 1.024 306 R CA 0.324 56.449 56.100 0.040 0.000 1.085 306 R CB 0.430 30.748 30.300 0.029 0.000 0.963 306 R HN 0.469 nan 8.270 nan 0.000 0.426 307 K N 2.609 123.032 120.400 0.038 0.000 2.350 307 K HA 0.095 4.415 4.320 0.002 0.000 0.279 307 K C -0.789 175.864 176.600 0.088 0.000 1.027 307 K CA 0.078 56.382 56.287 0.029 0.000 0.969 307 K CB 0.460 33.043 32.500 0.139 0.000 0.954 307 K HN 0.336 nan 8.250 nan 0.000 0.474 308 I N 3.893 124.560 120.570 0.161 0.000 2.410 308 I HA 0.161 4.332 4.170 0.002 0.000 0.286 308 I C -0.365 175.944 176.117 0.321 0.000 1.009 308 I CA -0.241 61.186 61.300 0.212 0.000 1.111 308 I CB 1.827 39.932 38.000 0.174 0.000 1.262 308 I HN 0.651 nan 8.210 nan 0.000 0.443 309 E N 5.664 125.991 120.200 0.212 0.000 2.301 309 E HA 0.435 4.786 4.350 0.002 0.000 0.275 309 E C -0.490 176.159 176.600 0.081 0.000 1.030 309 E CA -0.736 55.770 56.400 0.176 0.000 0.852 309 E CB 1.478 31.224 29.700 0.076 0.000 1.060 309 E HN 0.408 nan 8.360 nan 0.000 0.401 310 I N 5.285 125.899 120.570 0.072 0.000 2.692 310 I HA 0.043 4.213 4.170 0.002 0.000 0.284 310 I C -1.763 174.150 176.117 -0.338 0.000 1.159 310 I CA -1.395 59.731 61.300 -0.290 0.000 1.423 310 I CB 0.325 38.384 38.000 0.099 0.000 1.380 310 I HN 0.293 nan 8.210 nan 0.000 0.580 311 P HA 0.173 nan 4.420 nan 0.000 0.271 311 P C -2.620 174.661 177.300 -0.031 0.000 1.216 311 P CA -1.282 61.677 63.100 -0.236 0.000 0.776 311 P CB 0.122 31.663 31.700 -0.265 0.000 0.881 312 P HA 0.258 nan 4.420 nan 0.000 0.273 312 P C -2.491 174.883 177.300 0.123 0.000 1.250 312 P CA -1.593 61.565 63.100 0.097 0.000 0.793 312 P CB -1.134 30.589 31.700 0.038 0.000 1.011 313 P HA 0.112 nan 4.420 nan 0.000 0.277 313 P C 0.811 178.100 177.300 -0.018 0.000 1.276 313 P CA 0.224 63.366 63.100 0.069 0.000 0.788 313 P CB 0.086 31.835 31.700 0.082 0.000 1.114 314 T N -5.470 109.012 114.554 -0.121 0.000 3.098 314 T HA 0.109 4.460 4.350 0.002 0.000 0.246 314 T C 0.083 174.716 174.700 -0.112 0.000 0.983 314 T CA -0.189 61.788 62.100 -0.206 0.000 1.094 314 T CB -0.906 67.723 68.868 -0.398 0.000 1.035 314 T HN 0.256 nan 8.240 nan 0.000 0.456 315 W N 3.216 124.475 121.300 -0.067 0.000 2.274 315 W HA 0.510 5.171 4.660 0.001 0.000 0.345 315 W C 0.620 177.094 176.519 -0.076 0.000 1.265 315 W CA -1.007 56.299 57.345 -0.066 0.000 1.293 315 W CB -0.086 29.323 29.460 -0.084 0.000 1.175 315 W HN -0.001 nan 8.180 nan 0.000 0.577 316 E N 1.057 121.360 120.200 0.172 0.000 2.452 316 E HA 0.254 4.605 4.350 0.002 0.000 0.261 316 E C 1.182 177.813 176.600 0.051 0.000 0.987 316 E CA 1.080 57.529 56.400 0.081 0.000 0.926 316 E CB 0.449 30.188 29.700 0.065 0.000 0.934 316 E HN 0.713 nan 8.360 nan 0.000 0.452 317 G N 2.682 111.493 108.800 0.019 0.000 2.141 317 G HA2 -0.277 3.684 3.960 0.002 0.000 0.242 317 G HA3 -0.277 3.684 3.960 0.002 0.000 0.242 317 G C 0.090 174.969 174.900 -0.035 0.000 0.982 317 G CA 0.426 45.521 45.100 -0.008 0.000 0.662 317 G HN 0.383 nan 8.290 nan 0.000 0.527 318 M N 0.942 120.526 119.600 -0.026 0.000 2.528 318 M HA 0.654 5.135 4.480 0.002 0.000 0.318 318 M C -1.912 174.380 176.300 -0.015 0.000 1.195 318 M CA -2.703 52.566 55.300 -0.052 0.000 1.000 318 M CB 0.956 33.520 32.600 -0.059 0.000 1.615 318 M HN -0.028 nan 8.290 nan 0.000 0.469 319 P HA 0.052 nan 4.420 nan 0.000 0.269 319 P C -0.224 177.091 177.300 0.025 0.000 1.217 319 P CA 0.171 63.277 63.100 0.009 0.000 0.783 319 P CB 0.246 31.957 31.700 0.018 0.000 0.898 320 N N -0.805 117.905 118.700 0.018 0.000 2.520 320 N HA -0.074 4.667 4.740 0.002 0.000 0.185 320 N C 0.448 175.975 175.510 0.028 0.000 1.068 320 N CA 0.157 53.218 53.050 0.018 0.000 0.911 320 N CB 0.194 38.685 38.487 0.007 0.000 0.961 320 N HN 0.474 nan 8.380 nan 0.000 0.446 321 S N -1.674 114.051 115.700 0.041 0.000 2.745 321 S HA 0.311 4.782 4.470 0.002 0.000 0.306 321 S C 0.769 175.407 174.600 0.064 0.000 1.137 321 S CA -0.494 57.726 58.200 0.034 0.000 0.900 321 S CB 1.624 64.829 63.200 0.009 0.000 1.176 321 S HN 0.127 nan 8.310 nan 0.000 0.520 322 S N 0.076 115.756 115.700 -0.033 0.000 2.486 322 S HA 0.215 4.686 4.470 0.002 0.000 0.220 322 S C 0.266 174.656 174.600 -0.349 0.000 1.011 322 S CA -0.289 57.744 58.200 -0.280 0.000 0.921 322 S CB -0.564 62.418 63.200 -0.364 0.000 0.785 322 S HN 0.794 nan 8.310 nan 0.000 0.517 323 E N 1.563 121.698 120.200 -0.110 0.000 2.415 323 E HA 0.097 4.448 4.350 0.002 0.000 0.262 323 E C -0.654 175.946 176.600 0.000 0.000 1.038 323 E CA -0.122 56.252 56.400 -0.043 0.000 0.921 323 E CB 0.370 30.068 29.700 -0.004 0.000 0.950 323 E HN 0.138 nan 8.360 nan 0.000 0.438 324 I N 3.592 124.170 120.570 0.013 0.000 2.241 324 I HA 0.045 4.216 4.170 0.002 0.000 0.294 324 I C 0.465 176.754 176.117 0.286 0.000 1.145 324 I CA 0.108 61.469 61.300 0.101 0.000 1.261 324 I CB -0.751 37.206 38.000 -0.072 0.000 1.475 324 I HN 0.452 nan 8.210 nan 0.000 0.533 325 T N 3.416 118.049 114.554 0.131 0.000 2.912 325 T HA 0.530 4.881 4.350 0.002 0.000 0.288 325 T C -2.190 172.453 174.700 -0.094 0.000 1.030 325 T CA -2.023 59.952 62.100 -0.209 0.000 1.020 325 T CB 2.324 71.105 68.868 -0.145 0.000 1.056 325 T HN 0.118 nan 8.240 nan 0.000 0.480 326 P HA 0.091 nan 4.420 nan 0.000 0.239 326 P C 0.615 177.944 177.300 0.049 0.000 1.184 326 P CA 0.502 63.660 63.100 0.097 0.000 0.760 326 P CB 0.058 31.778 31.700 0.032 0.000 0.884 327 E N -0.731 119.461 120.200 -0.013 0.000 2.122 327 E HA -0.055 4.296 4.350 0.002 0.000 0.190 327 E C 1.838 178.438 176.600 -0.001 0.000 0.977 327 E CA 0.296 56.694 56.400 -0.004 0.000 0.820 327 E CB -0.921 28.768 29.700 -0.018 0.000 0.770 327 E HN 0.106 nan 8.360 nan 0.000 0.462 328 L N 0.826 122.050 121.223 0.001 0.000 1.955 328 L HA -0.210 4.130 4.340 0.002 0.000 0.213 328 L C 1.881 178.720 176.870 -0.052 0.000 1.072 328 L CA 1.926 56.759 54.840 -0.011 0.000 0.755 328 L CB -0.892 41.191 42.059 0.040 0.000 0.888 328 L HN 0.301 nan 8.230 nan 0.000 0.432 329 c N 0.201 118.743 118.600 -0.097 0.000 2.410 329 c HA -0.138 4.433 4.570 0.002 0.000 0.281 329 c C 3.188 177.288 174.090 0.017 0.000 1.318 329 c CA 1.086 57.253 56.329 -0.270 0.000 1.776 329 c CB -1.203 40.693 42.510 -1.023 0.000 1.942 329 c HN 0.806 nan 8.230 nan 0.000 0.508 330 S N 1.517 117.242 115.700 0.042 0.000 2.329 330 S HA -0.155 4.316 4.470 0.002 0.000 0.215 330 S C 1.789 176.456 174.600 0.111 0.000 1.031 330 S CA 1.991 60.244 58.200 0.088 0.000 0.985 330 S CB -1.297 61.937 63.200 0.057 0.000 0.917 330 S HN 0.684 nan 8.310 nan 0.000 0.441 331 T N 0.246 114.820 114.554 0.033 0.000 2.867 331 T HA 0.075 4.426 4.350 0.002 0.000 0.268 331 T C 1.867 176.511 174.700 -0.094 0.000 1.057 331 T CA 1.105 63.193 62.100 -0.020 0.000 1.136 331 T CB -0.630 68.208 68.868 -0.049 0.000 0.874 331 T HN 0.249 nan 8.240 nan 0.000 0.466 332 M N 0.229 119.742 119.600 -0.146 0.000 2.108 332 M HA -0.077 4.404 4.480 0.002 0.000 0.257 332 M C 1.285 177.337 176.300 -0.413 0.000 1.071 332 M CA 1.894 56.947 55.300 -0.411 0.000 1.093 332 M CB -0.359 31.983 32.600 -0.430 0.000 1.345 332 M HN 0.308 nan 8.290 nan 0.000 0.403 333 F N -0.109 119.772 119.950 -0.114 0.000 2.789 333 F HA -0.049 4.479 4.527 0.002 0.000 0.300 333 F C 1.522 177.284 175.800 -0.062 0.000 1.132 333 F CA 0.585 58.555 58.000 -0.051 0.000 1.404 333 F CB -0.316 38.659 39.000 -0.041 0.000 1.114 333 F HN 0.345 nan 8.300 nan 0.000 0.584 334 D N -1.035 119.400 120.400 0.058 0.000 2.349 334 D HA -0.031 4.609 4.640 0.002 0.000 0.224 334 D C 1.122 177.408 176.300 -0.024 0.000 1.029 334 D CA 0.787 54.799 54.000 0.021 0.000 0.879 334 D CB -0.195 40.606 40.800 0.003 0.000 0.906 334 D HN 0.245 nan 8.370 nan 0.000 0.528 335 V N -3.707 116.161 119.914 -0.077 0.000 3.363 335 V HA 0.246 4.367 4.120 0.002 0.000 0.270 335 V C 0.817 176.851 176.094 -0.101 0.000 1.667 335 V CA -0.443 61.790 62.300 -0.111 0.000 1.034 335 V CB -0.527 31.194 31.823 -0.170 0.000 0.857 335 V HN -0.052 nan 8.190 nan 0.000 0.410 336 F N 2.602 122.371 119.950 -0.301 0.000 2.797 336 F HA 0.348 4.876 4.527 0.002 0.000 0.302 336 F C 1.161 176.809 175.800 -0.253 0.000 1.130 336 F CA -0.032 57.734 58.000 -0.389 0.000 1.387 336 F CB -1.382 37.333 39.000 -0.474 0.000 1.107 336 F HN 0.481 nan 8.300 nan 0.000 0.577 337 N N 0.107 118.820 118.700 0.022 0.000 2.776 337 N HA -0.218 4.523 4.740 0.002 0.000 0.250 337 N C -0.916 174.598 175.510 0.007 0.000 1.112 337 N CA 0.642 53.690 53.050 -0.004 0.000 0.733 337 N CB -1.079 37.380 38.487 -0.046 0.000 1.097 337 N HN 0.151 nan 8.380 nan 0.000 0.558 338 D N -0.147 120.294 120.400 0.069 0.000 2.490 338 D HA 0.325 4.966 4.640 0.002 0.000 0.232 338 D C -0.338 176.094 176.300 0.221 0.000 1.053 338 D CA -0.629 53.431 54.000 0.100 0.000 0.914 338 D CB 1.272 42.094 40.800 0.037 0.000 1.431 338 D HN 0.072 nan 8.370 nan 0.000 0.483 339 R N 1.373 121.916 120.500 0.072 0.000 2.421 339 R HA 0.094 4.435 4.340 0.002 0.000 0.305 339 R C -0.204 176.026 176.300 -0.116 0.000 1.039 339 R CA 0.051 56.077 56.100 -0.124 0.000 1.003 339 R CB 0.030 30.047 30.300 -0.472 0.000 0.959 339 R HN 0.336 nan 8.270 nan 0.000 0.427 340 N N 2.612 121.088 118.700 -0.374 0.000 2.895 340 N HA -0.021 4.720 4.740 0.002 0.000 0.277 340 N C 0.942 176.153 175.510 -0.498 0.000 1.185 340 N CA -0.279 52.212 53.050 -0.932 0.000 1.106 340 N CB 0.404 38.293 38.487 -0.996 0.000 1.422 340 N HN 0.424 nan 8.380 nan 0.000 0.521 341 R N 2.027 122.349 120.500 -0.297 0.000 2.075 341 R HA -0.089 4.252 4.340 0.002 0.000 0.232 341 R C 1.409 177.660 176.300 -0.082 0.000 1.126 341 R CA 1.405 57.410 56.100 -0.159 0.000 0.963 341 R CB -0.518 29.767 30.300 -0.024 0.000 0.858 341 R HN 0.562 nan 8.270 nan 0.000 0.435 342 F N 1.325 121.170 119.950 -0.175 0.000 2.082 342 F HA -0.340 4.188 4.527 0.001 0.000 0.298 342 F C 1.927 177.655 175.800 -0.120 0.000 1.091 342 F CA 2.406 60.343 58.000 -0.105 0.000 1.230 342 F CB -0.082 38.894 39.000 -0.039 0.000 0.983 342 F HN 0.219 nan 8.300 nan 0.000 0.485 343 E N -0.671 119.539 120.200 0.016 0.000 2.158 343 E HA -0.160 4.191 4.350 0.002 0.000 0.191 343 E C 2.131 178.680 176.600 -0.084 0.000 0.982 343 E CA 0.746 57.135 56.400 -0.020 0.000 0.823 343 E CB -0.089 29.586 29.700 -0.043 0.000 0.766 343 E HN 0.548 nan 8.360 nan 0.000 0.468 344 E N 0.088 120.221 120.200 -0.112 0.000 2.038 344 E HA -0.181 4.170 4.350 0.002 0.000 0.195 344 E C 2.039 178.587 176.600 -0.086 0.000 1.000 344 E CA 1.811 58.153 56.400 -0.097 0.000 0.803 344 E CB 0.114 29.751 29.700 -0.105 0.000 0.750 344 E HN 0.190 nan 8.360 nan 0.000 0.448 345 V N -3.664 116.187 119.914 -0.105 0.000 3.623 345 V HA 0.350 4.471 4.120 0.002 0.000 0.271 345 V C 1.134 177.150 176.094 -0.129 0.000 1.248 345 V CA 0.842 63.082 62.300 -0.101 0.000 1.156 345 V CB 0.395 32.162 31.823 -0.092 0.000 0.870 345 V HN 0.369 nan 8.190 nan 0.000 0.453 346 G N -1.816 106.895 108.800 -0.149 0.000 3.246 346 G HA2 0.369 4.330 3.960 0.002 0.000 0.218 346 G HA3 0.369 4.330 3.960 0.002 0.000 0.218 346 G C 0.893 175.698 174.900 -0.159 0.000 0.978 346 G CA 0.206 45.224 45.100 -0.137 0.000 0.825 346 G HN 1.849 nan 8.290 nan 0.000 0.546 347 G N -0.570 108.060 108.800 -0.283 0.000 2.804 347 G HA2 -0.073 3.888 3.960 0.002 0.000 0.230 347 G HA3 -0.073 3.888 3.960 0.002 0.000 0.230 347 G C 0.481 175.183 174.900 -0.330 0.000 1.386 347 G CA 0.197 45.162 45.100 -0.224 0.000 0.875 347 G HN 1.079 nan 8.290 nan 0.000 0.557 348 F N 0.773 120.725 119.950 0.004 0.000 2.641 348 F HA 0.022 4.550 4.527 0.002 0.000 0.298 348 F C 2.501 178.320 175.800 0.033 0.000 1.146 348 F CA 1.519 59.590 58.000 0.119 0.000 1.464 348 F CB 0.201 39.437 39.000 0.393 0.000 1.101 348 F HN 0.476 nan 8.300 nan 0.000 0.585 349 E N -0.123 120.199 120.200 0.203 0.000 2.033 349 E HA -0.236 4.114 4.350 0.002 0.000 0.189 349 E C 1.998 178.634 176.600 0.059 0.000 0.979 349 E CA 0.823 57.306 56.400 0.139 0.000 0.802 349 E CB -0.692 29.057 29.700 0.081 0.000 0.763 349 E HN 0.361 nan 8.360 nan 0.000 0.449 350 Q N 0.897 120.677 119.800 -0.034 0.000 2.197 350 Q HA -0.169 4.172 4.340 0.002 0.000 0.207 350 Q C 2.062 178.009 176.000 -0.088 0.000 0.984 350 Q CA 1.003 56.760 55.803 -0.077 0.000 0.869 350 Q CB -0.325 28.330 28.738 -0.138 0.000 0.906 350 Q HN 0.225 nan 8.270 nan 0.000 0.426 351 L N -0.218 120.916 121.223 -0.148 0.000 2.109 351 L HA -0.035 4.306 4.340 0.002 0.000 0.207 351 L C 1.245 178.123 176.870 0.014 0.000 1.086 351 L CA 1.935 56.687 54.840 -0.147 0.000 0.760 351 L CB -0.624 41.201 42.059 -0.390 0.000 0.910 351 L HN 0.257 nan 8.230 nan 0.000 0.437 352 N N -0.263 118.508 118.700 0.120 0.000 2.396 352 N HA -0.115 4.625 4.740 0.002 0.000 0.180 352 N C 0.832 176.402 175.510 0.099 0.000 1.028 352 N CA 1.083 54.237 53.050 0.175 0.000 0.893 352 N CB -0.183 38.441 38.487 0.227 0.000 0.967 352 N HN 0.618 nan 8.380 nan 0.000 0.440 353 N N -0.007 118.727 118.700 0.056 0.000 2.398 353 N HA 0.110 4.851 4.740 0.002 0.000 0.188 353 N C 1.124 176.646 175.510 0.021 0.000 1.122 353 N CA -0.028 53.042 53.050 0.034 0.000 0.866 353 N CB 0.388 38.885 38.487 0.017 0.000 0.970 353 N HN 0.159 nan 8.380 nan 0.000 0.462 354 A N 0.570 123.404 122.820 0.023 0.000 2.063 354 A HA 0.192 4.513 4.320 0.002 0.000 0.211 354 A C 1.854 179.462 177.584 0.040 0.000 1.177 354 A CA 0.082 52.133 52.037 0.022 0.000 0.759 354 A CB -0.063 18.942 19.000 0.009 0.000 0.857 354 A HN 0.137 nan 8.150 nan 0.000 0.468 355 L N -1.055 120.212 121.223 0.073 0.000 2.465 355 L HA 0.039 4.380 4.340 0.002 0.000 0.224 355 L C 2.097 178.981 176.870 0.024 0.000 1.145 355 L CA 0.754 55.652 54.840 0.096 0.000 0.834 355 L CB -0.257 41.926 42.059 0.206 0.000 0.944 355 L HN 0.317 nan 8.230 nan 0.000 0.451 356 R N -0.736 119.778 120.500 0.024 0.000 2.393 356 R HA 0.153 4.494 4.340 0.002 0.000 0.244 356 R C -0.220 176.072 176.300 -0.012 0.000 0.920 356 R CA -0.161 55.942 56.100 0.005 0.000 1.076 356 R CB 0.619 30.933 30.300 0.022 0.000 1.119 356 R HN 0.024 nan 8.270 nan 0.000 0.524 357 V N 2.628 122.532 119.914 -0.017 0.000 2.407 357 V HA 0.265 4.386 4.120 0.002 0.000 0.278 357 V C -2.123 173.953 176.094 -0.031 0.000 1.037 357 V CA -2.685 59.606 62.300 -0.014 0.000 0.900 357 V CB 1.123 32.947 31.823 0.003 0.000 0.983 357 V HN 0.003 nan 8.190 nan 0.000 0.459 358 P HA -0.020 nan 4.420 nan 0.000 0.257 358 P C -0.465 176.824 177.300 -0.019 0.000 1.153 358 P CA 1.069 64.148 63.100 -0.035 0.000 0.762 358 P CB 0.193 31.877 31.700 -0.027 0.000 0.743 359 M N 1.958 121.556 119.600 -0.004 0.000 2.658 359 M HA 0.523 5.004 4.480 0.002 0.000 0.295 359 M C -0.668 175.728 176.300 0.160 0.000 1.248 359 M CA -1.214 54.126 55.300 0.066 0.000 0.843 359 M CB 2.830 35.475 32.600 0.076 0.000 1.749 359 M HN -0.054 nan 8.290 nan 0.000 0.464 360 V N 1.926 121.923 119.914 0.138 0.000 2.656 360 V HA 0.444 4.565 4.120 0.002 0.000 0.307 360 V C -1.316 174.812 176.094 0.056 0.000 1.051 360 V CA -0.874 61.489 62.300 0.106 0.000 0.893 360 V CB 2.501 34.230 31.823 -0.157 0.000 0.999 360 V HN 0.687 nan 8.190 nan 0.000 0.426 361 L N 7.666 128.923 121.223 0.056 0.000 2.325 361 L HA 0.512 4.853 4.340 0.002 0.000 0.284 361 L C -0.451 176.250 176.870 -0.282 0.000 1.089 361 L CA 0.632 55.312 54.840 -0.267 0.000 0.836 361 L CB 0.957 42.845 42.059 -0.284 0.000 1.184 361 L HN 0.449 nan 8.230 nan 0.000 0.444 362 V N 6.409 126.034 119.914 -0.483 0.000 2.472 362 V HA 0.508 4.629 4.120 0.002 0.000 0.290 362 V C 0.243 175.966 176.094 -0.618 0.000 1.037 362 V CA -0.517 61.487 62.300 -0.493 0.000 0.908 362 V CB 1.516 32.916 31.823 -0.704 0.000 0.985 362 V HN 0.802 nan 8.190 nan 0.000 0.454 363 M N 3.908 123.184 119.600 -0.540 0.000 2.465 363 M HA 0.741 5.221 4.480 0.002 0.000 0.316 363 M C -0.341 175.831 176.300 -0.212 0.000 1.121 363 M CA -0.062 54.812 55.300 -0.710 0.000 0.934 363 M CB 2.375 34.248 32.600 -1.211 0.000 1.692 363 M HN 0.880 nan 8.290 nan 0.000 0.444 364 S N 2.304 118.097 115.700 0.154 0.000 2.587 364 S HA 0.811 5.282 4.470 0.002 0.000 0.269 364 S C -1.515 173.449 174.600 0.608 0.000 1.154 364 S CA -0.937 57.482 58.200 0.365 0.000 0.824 364 S CB 1.452 64.808 63.200 0.261 0.000 1.118 364 S HN 0.827 nan 8.310 nan 0.000 0.462 365 I N 2.364 123.270 120.570 0.559 0.000 2.644 365 I HA 0.713 4.884 4.170 0.002 0.000 0.291 365 I C -1.985 174.512 176.117 0.633 0.000 1.180 365 I CA -0.315 61.297 61.300 0.519 0.000 1.040 365 I CB 1.716 39.897 38.000 0.302 0.000 1.255 365 I HN 0.965 nan 8.210 nan 0.000 0.422 366 W N 6.121 127.537 121.300 0.194 0.000 3.153 366 W HA 0.467 5.128 4.660 0.001 0.000 0.316 366 W C -2.330 174.303 176.519 0.190 0.000 1.255 366 W CA -1.081 56.450 57.345 0.309 0.000 1.192 366 W CB 0.316 29.988 29.460 0.352 0.000 1.400 366 W HN 0.484 nan 8.180 nan 0.000 0.568 367 D N 0.355 120.999 120.400 0.408 0.000 2.433 367 D HA 0.444 5.085 4.640 0.002 0.000 0.236 367 D C -1.305 175.241 176.300 0.410 0.000 1.026 367 D CA -0.392 53.717 54.000 0.182 0.000 0.884 367 D CB 2.309 43.322 40.800 0.356 0.000 1.384 367 D HN 0.297 nan 8.370 nan 0.000 0.477 368 D N -0.572 119.982 120.400 0.257 0.000 2.440 368 D HA 0.208 4.848 4.640 0.002 0.000 0.239 368 D C 0.116 176.654 176.300 0.398 0.000 1.084 368 D CA -0.452 53.849 54.000 0.502 0.000 0.843 368 D CB 0.863 41.974 40.800 0.517 0.000 1.097 368 D HN 0.318 nan 8.370 nan 0.000 0.531 369 H N 2.387 121.609 119.070 0.254 0.000 2.421 369 H HA -0.052 4.505 4.556 0.002 0.000 0.298 369 H C 0.534 175.829 175.328 -0.055 0.000 1.087 369 H CA 1.554 57.614 56.048 0.020 0.000 1.330 369 H CB 0.026 29.689 29.762 -0.165 0.000 1.388 369 H HN 0.564 nan 8.280 nan 0.000 0.526 370 Y N -1.792 118.675 120.300 0.278 0.000 2.519 370 Y HA 0.269 4.820 4.550 0.002 0.000 0.287 370 Y C 1.770 177.768 175.900 0.165 0.000 1.128 370 Y CA 0.693 58.905 58.100 0.186 0.000 1.282 370 Y CB 0.600 39.141 38.460 0.134 0.000 1.027 370 Y HN 0.221 nan 8.280 nan 0.000 0.551 371 A N -0.904 122.102 122.820 0.309 0.000 2.736 371 A HA 0.193 4.514 4.320 0.002 0.000 0.222 371 A C 0.434 178.102 177.584 0.140 0.000 1.267 371 A CA -0.063 52.125 52.037 0.250 0.000 1.026 371 A CB -0.753 18.389 19.000 0.236 0.000 1.281 371 A HN 0.426 nan 8.150 nan 0.000 0.577 372 N N -0.922 117.835 118.700 0.096 0.000 2.721 372 N HA -0.258 4.483 4.740 0.002 0.000 0.249 372 N C 0.350 175.765 175.510 -0.158 0.000 1.072 372 N CA 0.558 53.597 53.050 -0.020 0.000 0.710 372 N CB -0.996 37.474 38.487 -0.027 0.000 0.993 372 N HN 0.553 nan 8.380 nan 0.000 0.547 373 M N -1.666 117.799 119.600 -0.224 0.000 2.751 373 M HA -0.210 4.271 4.480 0.002 0.000 0.199 373 M C 0.775 176.611 176.300 -0.774 0.000 0.550 373 M CA 0.546 55.418 55.300 -0.713 0.000 0.640 373 M CB -1.365 30.852 32.600 -0.639 0.000 2.351 373 M HN 0.526 nan 8.290 nan 0.000 0.613 374 L N -0.783 120.159 121.223 -0.468 0.000 2.093 374 L HA -0.179 4.162 4.340 0.002 0.000 0.208 374 L C 2.164 178.811 176.870 -0.372 0.000 1.085 374 L CA 2.052 56.717 54.840 -0.292 0.000 0.755 374 L CB -0.508 41.566 42.059 0.024 0.000 0.904 374 L HN 0.826 nan 8.230 nan 0.000 0.435 375 W N -0.345 120.610 121.300 -0.575 0.000 2.525 375 W HA -0.143 4.518 4.660 0.001 0.000 0.259 375 W C 1.800 178.193 176.519 -0.210 0.000 1.253 375 W CA 0.512 57.591 57.345 -0.443 0.000 1.262 375 W CB -0.688 28.422 29.460 -0.583 0.000 1.122 375 W HN 0.226 nan 8.180 nan 0.000 0.607 376 L N 2.131 122.862 121.223 -0.820 0.000 2.349 376 L HA 0.169 4.510 4.340 0.002 0.000 0.200 376 L C 1.324 177.935 176.870 -0.433 0.000 1.064 376 L CA 2.295 56.727 54.840 -0.680 0.000 0.821 376 L CB -0.851 40.521 42.059 -1.145 0.000 1.027 376 L HN -0.147 nan 8.230 nan 0.000 0.476 377 D N -1.323 118.804 120.400 -0.454 0.000 2.369 377 D HA 0.269 4.909 4.640 0.002 0.000 0.211 377 D C 0.821 176.957 176.300 -0.273 0.000 1.077 377 D CA 0.313 54.121 54.000 -0.319 0.000 0.842 377 D CB 0.537 41.134 40.800 -0.338 0.000 0.947 377 D HN 0.277 nan 8.370 nan 0.000 0.509 378 S N -1.208 114.347 115.700 -0.242 0.000 3.127 378 S HA 0.391 4.862 4.470 0.002 0.000 0.314 378 S C -1.603 172.929 174.600 -0.113 0.000 1.238 378 S CA -0.869 57.214 58.200 -0.195 0.000 1.074 378 S CB -0.069 63.042 63.200 -0.148 0.000 1.417 378 S HN 0.045 nan 8.310 nan 0.000 0.597 379 I N 2.225 122.757 120.570 -0.063 0.000 2.452 379 I HA 0.381 4.552 4.170 0.002 0.000 0.287 379 I C -0.755 175.413 176.117 0.085 0.000 1.079 379 I CA 0.412 61.709 61.300 -0.005 0.000 1.387 379 I CB 0.453 38.447 38.000 -0.010 0.000 1.404 379 I HN 0.537 nan 8.210 nan 0.000 0.522 380 Y N 8.145 128.413 120.300 -0.053 0.000 2.581 380 Y HA 0.473 5.024 4.550 0.002 0.000 0.337 380 Y C -2.777 173.107 175.900 -0.027 0.000 1.108 380 Y CA -2.538 55.553 58.100 -0.014 0.000 1.033 380 Y CB 2.003 40.487 38.460 0.041 0.000 1.318 380 Y HN 0.348 nan 8.280 nan 0.000 0.459 381 P HA 0.177 nan 4.420 nan 0.000 0.267 381 P C -2.614 174.505 177.300 -0.302 0.000 1.209 381 P CA -1.002 61.556 63.100 -0.904 0.000 0.763 381 P CB 0.311 31.533 31.700 -0.797 0.000 0.816 382 P HA 0.029 nan 4.420 nan 0.000 0.238 382 P C -0.600 176.663 177.300 -0.062 0.000 1.729 382 P CA 0.647 63.717 63.100 -0.050 0.000 1.055 382 P CB -0.211 31.497 31.700 0.013 0.000 1.980 383 E N 2.276 122.425 120.200 -0.084 0.000 3.132 383 E HA 0.226 4.577 4.350 0.002 0.000 0.241 383 E C 0.099 176.666 176.600 -0.054 0.000 1.196 383 E CA -0.601 55.757 56.400 -0.069 0.000 0.869 383 E CB 1.284 30.929 29.700 -0.092 0.000 1.387 383 E HN -0.075 nan 8.360 nan 0.000 0.393 384 K N 2.066 122.446 120.400 -0.035 0.000 9.481 384 K HA -0.212 4.109 4.320 0.002 0.000 0.437 384 K C -0.378 176.213 176.600 -0.015 0.000 0.958 384 K CA 2.315 58.589 56.287 -0.022 0.000 1.688 384 K CB -1.313 31.174 32.500 -0.022 0.000 0.634 384 K HN 0.826 nan 8.250 nan 0.000 0.958 385 E N -2.055 118.134 120.200 -0.019 0.000 7.468 385 E HA 0.005 4.356 4.350 0.002 0.000 0.548 385 E C 0.645 177.255 176.600 0.016 0.000 1.444 385 E CA 1.549 57.946 56.400 -0.006 0.000 2.845 385 E CB -1.543 28.158 29.700 0.001 0.000 0.914 385 E HN 1.807 nan 8.360 nan 0.000 0.268 386 G N 0.480 109.306 108.800 0.043 0.000 2.155 386 G HA2 -0.335 3.626 3.960 0.002 0.000 0.257 386 G HA3 -0.335 3.626 3.960 0.002 0.000 0.257 386 G C 0.113 175.067 174.900 0.091 0.000 0.983 386 G CA 1.156 46.299 45.100 0.072 0.000 0.676 386 G HN 0.587 nan 8.290 nan 0.000 0.528 387 Q N -0.196 119.641 119.800 0.062 0.000 2.240 387 Q HA 0.535 4.876 4.340 0.002 0.000 0.260 387 Q C -2.606 173.404 176.000 0.017 0.000 1.018 387 Q CA -2.145 53.681 55.803 0.038 0.000 0.898 387 Q CB 1.623 30.347 28.738 -0.024 0.000 1.301 387 Q HN 0.140 nan 8.270 nan 0.000 0.469 388 P HA 0.128 nan 4.420 nan 0.000 0.276 388 P C 0.209 177.163 177.300 -0.577 0.000 1.243 388 P CA 0.507 63.223 63.100 -0.640 0.000 0.768 388 P CB 0.715 31.910 31.700 -0.842 0.000 0.856 389 G N 2.739 111.088 108.800 -0.753 0.000 2.313 389 G HA2 -0.280 3.681 3.960 0.002 0.000 0.215 389 G HA3 -0.280 3.681 3.960 0.002 0.000 0.215 389 G C 1.149 175.718 174.900 -0.551 0.000 1.023 389 G CA 0.388 44.697 45.100 -1.318 0.000 0.626 389 G HN 0.626 nan 8.290 nan 0.000 0.503 390 A N 0.946 123.602 122.820 -0.274 0.000 1.873 390 A HA 0.626 4.947 4.320 0.002 0.000 0.215 390 A C 1.903 179.454 177.584 -0.054 0.000 1.186 390 A CA 2.193 54.157 52.037 -0.121 0.000 0.616 390 A CB -0.740 18.215 19.000 -0.075 0.000 0.823 390 A HN 2.120 nan 8.150 nan 0.000 0.442 391 A N -0.351 122.470 122.820 0.002 0.000 2.491 391 A HA 0.498 4.819 4.320 0.002 0.000 0.261 391 A C 0.692 178.251 177.584 -0.040 0.000 1.101 391 A CA -0.099 51.935 52.037 -0.005 0.000 0.772 391 A CB -0.095 18.951 19.000 0.076 0.000 1.043 391 A HN 0.492 nan 8.150 nan 0.000 0.501 392 R N 1.869 122.280 120.500 -0.148 0.000 2.541 392 R HA 0.376 4.717 4.340 0.002 0.000 0.332 392 R C 0.669 176.799 176.300 -0.284 0.000 0.951 392 R CA 0.532 56.545 56.100 -0.144 0.000 1.136 392 R CB 1.173 31.412 30.300 -0.102 0.000 1.449 392 R HN 0.871 nan 8.270 nan 0.000 0.531 393 G N -0.478 108.008 108.800 -0.523 0.000 2.554 393 G HA2 0.161 4.122 3.960 0.002 0.000 0.306 393 G HA3 0.161 4.122 3.960 0.002 0.000 0.306 393 G C -1.360 173.116 174.900 -0.706 0.000 1.320 393 G CA -0.448 44.291 45.100 -0.600 0.000 0.800 393 G HN -0.054 nan 8.290 nan 0.000 0.481 394 D N -0.596 119.628 120.400 -0.294 0.000 2.559 394 D HA 0.334 4.975 4.640 0.002 0.000 0.234 394 D C -0.142 176.142 176.300 -0.027 0.000 1.226 394 D CA -0.039 53.919 54.000 -0.071 0.000 0.830 394 D CB 0.164 41.073 40.800 0.181 0.000 1.028 394 D HN 0.389 nan 8.370 nan 0.000 0.492 395 c N 1.788 120.303 118.600 -0.143 0.000 2.330 395 c HA 0.486 5.056 4.570 0.002 0.000 0.344 395 c C -2.015 171.997 174.090 -0.129 0.000 1.273 395 c CA -1.639 54.576 56.329 -0.190 0.000 1.879 395 c CB 1.176 43.506 42.510 -0.299 0.000 2.376 395 c HN 0.237 nan 8.230 nan 0.000 0.534 396 P HA 0.107 nan 4.420 nan 0.000 0.269 396 P C 0.760 178.020 177.300 -0.066 0.000 1.215 396 P CA 0.231 63.296 63.100 -0.058 0.000 0.780 396 P CB 0.341 32.020 31.700 -0.034 0.000 0.898 397 T N -3.467 111.062 114.554 -0.042 0.000 3.284 397 T HA -0.044 4.307 4.350 0.002 0.000 0.252 397 T C 1.047 175.735 174.700 -0.020 0.000 1.144 397 T CA 0.385 62.468 62.100 -0.028 0.000 1.021 397 T CB -0.676 68.191 68.868 -0.002 0.000 0.984 397 T HN 0.221 nan 8.240 nan 0.000 0.545 398 D N 2.013 122.397 120.400 -0.027 0.000 2.271 398 D HA 0.015 4.656 4.640 0.002 0.000 0.206 398 D C 1.302 177.585 176.300 -0.027 0.000 0.967 398 D CA 0.409 54.397 54.000 -0.020 0.000 0.867 398 D CB 0.102 40.893 40.800 -0.016 0.000 0.960 398 D HN 0.605 nan 8.370 nan 0.000 0.509 399 S N -2.039 113.631 115.700 -0.048 0.000 2.652 399 S HA 0.509 4.980 4.470 0.002 0.000 0.267 399 S C 1.533 176.092 174.600 -0.069 0.000 1.201 399 S CA 0.124 58.292 58.200 -0.054 0.000 0.996 399 S CB 1.216 64.363 63.200 -0.089 0.000 1.054 399 S HN 0.372 nan 8.310 nan 0.000 0.561 400 G N -1.226 107.531 108.800 -0.071 0.000 2.284 400 G HA2 -0.302 3.659 3.960 0.002 0.000 0.247 400 G HA3 -0.302 3.659 3.960 0.002 0.000 0.247 400 G C 0.224 175.102 174.900 -0.037 0.000 1.012 400 G CA -0.090 44.959 45.100 -0.085 0.000 0.618 400 G HN 1.830 nan 8.290 nan 0.000 0.521 401 V N 0.513 120.410 119.914 -0.029 0.000 2.613 401 V HA 0.103 4.223 4.120 0.002 0.000 0.289 401 V C 0.230 176.307 176.094 -0.028 0.000 0.985 401 V CA -0.126 62.152 62.300 -0.037 0.000 1.181 401 V CB -0.527 31.281 31.823 -0.026 0.000 0.883 401 V HN 0.262 nan 8.190 nan 0.000 0.465 402 P HA -0.363 nan 4.420 nan 0.000 0.214 402 P C 1.741 179.042 177.300 0.001 0.000 1.099 402 P CA 2.850 65.909 63.100 -0.069 0.000 0.976 402 P CB -0.051 31.428 31.700 -0.368 0.000 0.774 403 A N -0.118 122.679 122.820 -0.038 0.000 1.903 403 A HA -0.294 4.027 4.320 0.002 0.000 0.219 403 A C 2.201 179.784 177.584 -0.002 0.000 1.191 403 A CA 2.513 54.541 52.037 -0.015 0.000 0.638 403 A CB -1.338 17.649 19.000 -0.022 0.000 0.823 403 A HN 0.358 nan 8.150 nan 0.000 0.451 404 E N -0.520 119.681 120.200 0.002 0.000 2.028 404 E HA -0.113 4.237 4.350 0.002 0.000 0.191 404 E C 2.012 178.641 176.600 0.050 0.000 0.988 404 E CA 1.522 57.927 56.400 0.008 0.000 0.799 404 E CB -0.543 29.158 29.700 0.000 0.000 0.755 404 E HN 0.669 nan 8.360 nan 0.000 0.447 405 V N -0.006 119.972 119.914 0.108 0.000 3.380 405 V HA -0.046 4.075 4.120 0.002 0.000 0.268 405 V C 1.402 177.672 176.094 0.294 0.000 1.168 405 V CA 1.245 63.684 62.300 0.231 0.000 1.156 405 V CB -0.296 31.671 31.823 0.241 0.000 0.785 405 V HN 0.107 nan 8.190 nan 0.000 0.487 406 E N 0.801 121.090 120.200 0.148 0.000 2.285 406 E HA 0.150 4.501 4.350 0.002 0.000 0.194 406 E C 2.162 178.756 176.600 -0.009 0.000 0.997 406 E CA 1.064 57.460 56.400 -0.007 0.000 0.845 406 E CB -0.037 29.601 29.700 -0.103 0.000 0.782 406 E HN 0.769 nan 8.360 nan 0.000 0.491 407 A N 0.338 123.164 122.820 0.009 0.000 2.063 407 A HA 0.002 4.323 4.320 0.002 0.000 0.211 407 A C 1.912 179.458 177.584 -0.063 0.000 1.177 407 A CA 0.130 52.150 52.037 -0.028 0.000 0.759 407 A CB 0.176 19.151 19.000 -0.041 0.000 0.857 407 A HN 0.039 nan 8.150 nan 0.000 0.468 408 Q N -1.120 118.626 119.800 -0.091 0.000 2.123 408 Q HA -0.021 4.320 4.340 0.002 0.000 0.199 408 Q C -0.575 175.095 176.000 -0.550 0.000 0.966 408 Q CA 0.973 56.533 55.803 -0.405 0.000 0.845 408 Q CB 0.046 28.444 28.738 -0.567 0.000 0.907 408 Q HN 0.721 nan 8.270 nan 0.000 0.439 409 F N -1.569 118.419 119.950 0.063 0.000 2.664 409 F HA 0.339 4.867 4.527 0.001 0.000 0.353 409 F C -2.321 173.547 175.800 0.114 0.000 1.498 409 F CA -2.325 55.720 58.000 0.075 0.000 1.109 409 F CB 0.550 39.594 39.000 0.074 0.000 1.728 409 F HN -0.112 nan 8.300 nan 0.000 0.580 410 P HA 0.058 nan 4.420 nan 0.000 0.247 410 P C 0.388 177.779 177.300 0.151 0.000 1.225 410 P CA 0.826 64.016 63.100 0.151 0.000 0.768 410 P CB 0.285 32.007 31.700 0.036 0.000 1.020 411 D N -0.618 119.886 120.400 0.173 0.000 2.349 411 D HA 0.122 4.763 4.640 0.002 0.000 0.214 411 D C 0.892 177.283 176.300 0.152 0.000 1.063 411 D CA 0.027 54.108 54.000 0.135 0.000 0.847 411 D CB -0.374 40.488 40.800 0.104 0.000 0.933 411 D HN 0.040 nan 8.370 nan 0.000 0.513 412 A N 1.432 124.378 122.820 0.211 0.000 2.587 412 A HA 0.205 4.526 4.320 0.002 0.000 0.235 412 A C 0.501 178.172 177.584 0.145 0.000 1.044 412 A CA 0.359 52.491 52.037 0.158 0.000 0.754 412 A CB -0.024 19.071 19.000 0.159 0.000 0.968 412 A HN 0.222 nan 8.150 nan 0.000 0.509 413 Q N 1.091 120.920 119.800 0.047 0.000 2.379 413 Q HA 0.687 5.028 4.340 0.002 0.000 0.278 413 Q C -1.690 174.258 176.000 -0.087 0.000 1.068 413 Q CA -0.859 54.952 55.803 0.013 0.000 0.816 413 Q CB 1.790 30.529 28.738 0.002 0.000 1.387 413 Q HN 0.712 nan 8.270 nan 0.000 0.413 414 V N 2.009 121.834 119.914 -0.148 0.000 2.732 414 V HA 0.726 4.847 4.120 0.002 0.000 0.310 414 V C -1.052 174.747 176.094 -0.493 0.000 1.053 414 V CA -0.473 61.593 62.300 -0.390 0.000 0.957 414 V CB 1.819 33.321 31.823 -0.536 0.000 1.018 414 V HN 0.696 nan 8.190 nan 0.000 0.452 415 V N 6.373 125.924 119.914 -0.605 0.000 2.419 415 V HA 0.585 4.706 4.120 0.002 0.000 0.287 415 V C -1.390 174.450 176.094 -0.423 0.000 1.017 415 V CA -0.545 61.509 62.300 -0.410 0.000 0.844 415 V CB 1.143 32.836 31.823 -0.218 0.000 1.011 415 V HN 0.917 nan 8.190 nan 0.000 0.429 416 W N 5.332 126.572 121.300 -0.100 0.000 2.390 416 W HA 0.784 5.445 4.660 0.001 0.000 0.312 416 W C 0.539 177.005 176.519 -0.090 0.000 1.123 416 W CA 0.220 57.485 57.345 -0.133 0.000 1.202 416 W CB 1.920 31.264 29.460 -0.192 0.000 1.251 416 W HN 0.950 nan 8.180 nan 0.000 0.511 417 S N 1.071 116.902 115.700 0.217 0.000 2.663 417 S HA 0.246 4.717 4.470 0.002 0.000 0.264 417 S C -0.422 174.268 174.600 0.150 0.000 1.112 417 S CA -0.977 57.306 58.200 0.137 0.000 0.823 417 S CB 0.846 64.091 63.200 0.076 0.000 1.111 417 S HN 0.710 nan 8.310 nan 0.000 0.476 418 N N 0.132 118.910 118.700 0.130 0.000 2.688 418 N HA -0.168 4.573 4.740 0.002 0.000 0.258 418 N C -0.705 174.907 175.510 0.170 0.000 1.016 418 N CA 0.884 54.014 53.050 0.133 0.000 0.747 418 N CB -1.797 36.755 38.487 0.109 0.000 0.895 418 N HN 0.718 nan 8.380 nan 0.000 0.543 419 I N 0.501 121.196 120.570 0.208 0.000 2.634 419 I HA 0.189 4.360 4.170 0.002 0.000 0.284 419 I C 0.885 177.172 176.117 0.284 0.000 1.124 419 I CA 0.179 61.619 61.300 0.234 0.000 1.417 419 I CB 0.615 38.751 38.000 0.227 0.000 1.396 419 I HN 0.162 nan 8.210 nan 0.000 0.571 420 R N 5.492 126.125 120.500 0.221 0.000 2.514 420 R HA 0.601 4.942 4.340 0.002 0.000 0.296 420 R C -1.543 174.874 176.300 0.195 0.000 1.012 420 R CA -0.407 55.809 56.100 0.193 0.000 0.897 420 R CB 1.500 31.778 30.300 -0.038 0.000 1.184 420 R HN 0.449 nan 8.270 nan 0.000 0.440 421 F N 1.168 121.313 119.950 0.323 0.000 2.569 421 F HA 0.824 5.352 4.527 0.001 0.000 0.312 421 F C 0.377 176.346 175.800 0.281 0.000 1.109 421 F CA -0.072 58.098 58.000 0.284 0.000 0.919 421 F CB 2.540 41.736 39.000 0.326 0.000 1.211 421 F HN 0.631 nan 8.300 nan 0.000 0.446 422 G N 3.631 112.740 108.800 0.516 0.000 2.315 422 G HA2 0.322 4.283 3.960 0.002 0.000 0.294 422 G HA3 0.322 4.283 3.960 0.002 0.000 0.294 422 G C -3.349 171.709 174.900 0.263 0.000 1.300 422 G CA -1.008 44.318 45.100 0.378 0.000 0.843 422 G HN 0.296 nan 8.290 nan 0.000 0.527 423 P HA 0.150 nan 4.420 nan 0.000 0.269 423 P C 0.458 177.843 177.300 0.141 0.000 1.205 423 P CA -0.072 63.124 63.100 0.161 0.000 0.780 423 P CB 0.375 32.151 31.700 0.125 0.000 0.858 424 I N 1.684 122.338 120.570 0.139 0.000 2.872 424 I HA -0.016 4.155 4.170 0.002 0.000 0.287 424 I C 1.456 177.649 176.117 0.128 0.000 1.197 424 I CA 1.201 62.585 61.300 0.140 0.000 1.390 424 I CB -1.266 36.817 38.000 0.137 0.000 1.400 424 I HN 0.738 nan 8.210 nan 0.000 0.544 425 G N 4.093 112.982 108.800 0.149 0.000 2.141 425 G HA2 -0.246 3.715 3.960 0.002 0.000 0.195 425 G HA3 -0.246 3.715 3.960 0.002 0.000 0.195 425 G C 0.688 175.667 174.900 0.131 0.000 1.012 425 G CA 0.299 45.493 45.100 0.156 0.000 0.696 425 G HN 0.704 nan 8.290 nan 0.000 0.508 426 S N -1.004 114.767 115.700 0.117 0.000 2.475 426 S HA 0.031 4.502 4.470 0.002 0.000 0.224 426 S C 2.334 176.961 174.600 0.046 0.000 1.042 426 S CA 1.742 59.992 58.200 0.083 0.000 0.935 426 S CB -0.347 62.907 63.200 0.091 0.000 0.801 426 S HN 1.218 nan 8.310 nan 0.000 0.509 427 T N -1.480 113.092 114.554 0.031 0.000 2.951 427 T HA 0.210 4.561 4.350 0.002 0.000 0.268 427 T C 0.482 174.925 174.700 -0.429 0.000 1.073 427 T CA 0.459 62.464 62.100 -0.158 0.000 1.134 427 T CB -0.425 68.369 68.868 -0.122 0.000 0.884 427 T HN 0.534 nan 8.240 nan 0.000 0.479 428 Y N -0.517 119.908 120.300 0.210 0.000 3.141 428 Y HA 0.529 5.080 4.550 0.002 0.000 0.290 428 Y C -0.542 175.487 175.900 0.216 0.000 1.817 428 Y CA -1.260 57.032 58.100 0.321 0.000 1.067 428 Y CB 1.153 39.963 38.460 0.583 0.000 1.645 428 Y HN 0.011 nan 8.280 nan 0.000 0.470 429 D N 0.177 120.772 120.400 0.325 0.000 3.220 429 D HA 0.209 4.850 4.640 0.002 0.000 0.309 429 D C -1.694 174.331 176.300 -0.457 0.000 1.276 429 D CA 0.222 54.154 54.000 -0.113 0.000 0.736 429 D CB -0.138 40.540 40.800 -0.204 0.000 1.304 429 D HN 0.218 nan 8.370 nan 0.000 0.582 430 F N 0.000 119.958 119.950 0.013 0.000 2.286 430 F HA 0.000 4.528 4.527 0.001 0.000 0.279 430 F CA 0.000 57.912 58.000 -0.146 0.000 1.383 430 F CB 0.000 38.903 39.000 -0.161 0.000 1.145 430 F HN 0.000 nan 8.300 nan 0.000 0.574