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 2pgs_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLDWQTLLNR ERLXXXXXXX XXXXXXPFHK DHDRIIFSGA FRRLGRKTQV DATA SEQUENCE HPXXXXXXXH TRLTHSLEVS CVGRSLGXRV GETLRAALPD WCDPSDLGXV DATA SEQUENCE VQSACLAHDI GNPPFGHSGE DAIRNWFNQA AGRGWLDAXS ETERNDFLNF DATA SEQUENCE EGNAQGFRVL TQLEYHQFDG GTRLTYATLG TYLKYPWTAR XXXXXXXXKH DATA SEQUENCE KFGCYQSELP ILEQIAGKLG LPQLEEQRWA RHPLVYLXEA ADDICYALID DATA SEQUENCE LEDGLEXDLL DYAEVESLLL GLVGXXXXXX XXXXXXXXXX RRKLAILRGK DATA SEQUENCE AIEHLTNAAA RAFVEQQDAL LAGTLPGDLV EHXHGPAKRC VLNAKDXARK DATA SEQUENCE KIFQDKRKTL HEIGAYTTLE ILLNAFCGAA VEQFGGRTPS FKHRRILDLL DATA SEQUENCE GNSAPDPKAP LHASFLRXID FIAGXTDSYA SEXARE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.555 174.600 -0.075 0.000 1.055 2 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 2 S CB 0.000 63.179 63.200 -0.036 0.000 0.593 3 L N 3.938 125.087 121.223 -0.122 0.000 2.540 3 L HA 0.306 4.649 4.340 0.006 0.000 0.276 3 L C 0.421 177.158 176.870 -0.221 0.000 1.212 3 L CA 0.236 54.954 54.840 -0.203 0.000 0.893 3 L CB 0.239 42.117 42.059 -0.301 0.000 1.138 3 L HN 0.612 nan 8.230 nan 0.000 0.491 4 D N 2.453 122.737 120.400 -0.194 0.000 2.492 4 D HA 0.087 4.731 4.640 0.006 0.000 0.248 4 D C 0.288 176.542 176.300 -0.077 0.000 1.101 4 D CA -0.532 53.407 54.000 -0.101 0.000 0.840 4 D CB 1.090 41.882 40.800 -0.013 0.000 1.209 4 D HN 0.442 nan 8.370 nan 0.000 0.524 5 W N 2.252 123.557 121.300 0.008 0.000 2.538 5 W HA -0.082 4.581 4.660 0.005 0.000 0.254 5 W C 2.069 178.622 176.519 0.057 0.000 1.249 5 W CA 0.173 57.530 57.345 0.020 0.000 1.253 5 W CB 0.468 29.928 29.460 -0.001 0.000 1.130 5 W HN 0.489 nan 8.180 nan 0.000 0.618 6 Q N -1.364 118.606 119.800 0.284 0.000 2.339 6 Q HA -0.073 4.270 4.340 0.006 0.000 0.205 6 Q C 2.207 178.374 176.000 0.279 0.000 0.925 6 Q CA 1.674 57.643 55.803 0.277 0.000 0.898 6 Q CB -0.203 28.661 28.738 0.211 0.000 1.013 6 Q HN 0.305 nan 8.270 nan 0.000 0.504 7 T N -1.416 113.250 114.554 0.186 0.000 3.031 7 T HA 0.099 4.452 4.350 0.006 0.000 0.254 7 T C 1.871 176.671 174.700 0.168 0.000 1.060 7 T CA 0.059 62.247 62.100 0.147 0.000 1.135 7 T CB -0.226 68.682 68.868 0.066 0.000 0.896 7 T HN 0.071 nan 8.240 nan 0.000 0.472 8 L N 0.254 121.553 121.223 0.127 0.000 2.353 8 L HA 0.201 4.545 4.340 0.006 0.000 0.220 8 L C 1.416 178.543 176.870 0.428 0.000 1.133 8 L CA 0.919 55.821 54.840 0.103 0.000 0.798 8 L CB -0.343 41.576 42.059 -0.233 0.000 0.922 8 L HN 0.293 nan 8.230 nan 0.000 0.445 9 L N -0.375 121.140 121.223 0.487 0.000 3.094 9 L HA 0.179 4.522 4.340 0.006 0.000 0.254 9 L C 0.193 177.463 176.870 0.666 0.000 1.298 9 L CA -0.532 54.692 54.840 0.640 0.000 1.050 9 L CB -0.274 42.197 42.059 0.687 0.000 1.420 9 L HN 0.086 nan 8.230 nan 0.000 0.548 10 N N 1.444 120.422 118.700 0.462 0.000 2.411 10 N HA -0.042 4.702 4.740 0.006 0.000 0.265 10 N C 0.949 176.668 175.510 0.350 0.000 1.266 10 N CA 0.554 53.812 53.050 0.346 0.000 0.889 10 N CB 0.596 39.240 38.487 0.262 0.000 1.069 10 N HN 0.178 nan 8.380 nan 0.000 0.476 11 R N 1.611 122.194 120.500 0.139 0.000 2.310 11 R HA 0.097 4.440 4.340 0.006 0.000 0.202 11 R C 0.113 176.414 176.300 0.002 0.000 0.933 11 R CA 0.048 56.132 56.100 -0.027 0.000 1.054 11 R CB 0.165 30.209 30.300 -0.426 0.000 0.985 11 R HN 0.654 nan 8.270 nan 0.000 0.489 12 E N 1.616 121.900 120.200 0.140 0.000 2.392 12 E HA 0.055 4.409 4.350 0.006 0.000 0.256 12 E C -0.157 176.473 176.600 0.050 0.000 1.145 12 E CA -0.079 56.418 56.400 0.161 0.000 0.929 12 E CB 0.668 30.558 29.700 0.317 0.000 0.998 12 E HN 0.153 nan 8.360 nan 0.000 0.442 13 R N 1.685 122.101 120.500 -0.140 0.000 2.854 13 R HA 0.433 4.777 4.340 0.006 0.000 0.271 13 R C -0.554 175.414 176.300 -0.554 0.000 0.996 13 R CA -1.021 54.799 56.100 -0.466 0.000 0.961 13 R CB 0.708 30.853 30.300 -0.258 0.000 1.182 13 R HN 0.314 nan 8.270 nan 0.000 0.479 29 F N 0.714 120.690 119.950 0.044 0.000 2.456 29 F HA 0.017 4.548 4.527 0.006 0.000 0.298 29 F C 2.688 178.447 175.800 -0.068 0.000 1.104 29 F CA 0.489 58.478 58.000 -0.017 0.000 1.435 29 F CB -0.029 38.950 39.000 -0.035 0.000 1.078 29 F HN 0.076 nan 8.300 nan 0.000 0.546 30 H N 0.569 119.732 119.070 0.155 0.000 2.423 30 H HA -0.061 4.498 4.556 0.006 0.000 0.297 30 H C 1.808 177.183 175.328 0.078 0.000 1.075 30 H CA 1.130 57.218 56.048 0.066 0.000 1.342 30 H CB 0.000 29.761 29.762 -0.003 0.000 1.395 30 H HN 0.307 nan 8.280 nan 0.000 0.530 31 K N 0.287 120.777 120.400 0.150 0.000 2.155 31 K HA -0.078 4.245 4.320 0.006 0.000 0.203 31 K C 1.621 178.251 176.600 0.050 0.000 1.052 31 K CA 0.804 57.129 56.287 0.063 0.000 0.948 31 K CB 0.282 32.776 32.500 -0.010 0.000 0.728 31 K HN 0.184 nan 8.250 nan 0.000 0.448 32 D N 0.305 120.754 120.400 0.081 0.000 2.097 32 D HA -0.198 4.446 4.640 0.006 0.000 0.195 32 D C 1.858 178.184 176.300 0.044 0.000 0.989 32 D CA 1.117 55.146 54.000 0.048 0.000 0.827 32 D CB -0.323 40.530 40.800 0.088 0.000 0.966 32 D HN 0.288 nan 8.370 nan 0.000 0.456 33 H N 1.668 120.724 119.070 -0.023 0.000 2.289 33 H HA -0.147 4.413 4.556 0.006 0.000 0.296 33 H C 1.126 176.431 175.328 -0.038 0.000 1.091 33 H CA 1.946 57.962 56.048 -0.055 0.000 1.274 33 H CB 0.011 29.747 29.762 -0.042 0.000 1.364 33 H HN -0.001 nan 8.280 nan 0.000 0.490 34 D N 0.352 120.912 120.400 0.266 0.000 2.117 34 D HA -0.103 4.540 4.640 0.006 0.000 0.197 34 D C 2.627 179.027 176.300 0.166 0.000 0.987 34 D CA 0.867 55.019 54.000 0.254 0.000 0.829 34 D CB -0.319 40.610 40.800 0.214 0.000 0.961 34 D HN 0.405 nan 8.370 nan 0.000 0.460 35 R N 0.032 120.551 120.500 0.032 0.000 2.120 35 R HA -0.019 4.324 4.340 0.006 0.000 0.234 35 R C 2.409 178.793 176.300 0.139 0.000 1.123 35 R CA 0.653 56.761 56.100 0.013 0.000 0.975 35 R CB -0.201 29.995 30.300 -0.174 0.000 0.866 35 R HN 0.273 nan 8.270 nan 0.000 0.446 36 I N 0.377 120.922 120.570 -0.042 0.000 2.286 36 I HA -0.233 3.941 4.170 0.006 0.000 0.245 36 I C 2.252 178.155 176.117 -0.357 0.000 1.104 36 I CA 1.161 62.355 61.300 -0.176 0.000 1.397 36 I CB -0.153 37.649 38.000 -0.330 0.000 1.072 36 I HN 0.102 nan 8.210 nan 0.000 0.417 37 I N 0.032 120.327 120.570 -0.457 0.000 2.286 37 I HA -0.279 3.894 4.170 0.006 0.000 0.248 37 I C 2.049 178.101 176.117 -0.107 0.000 1.115 37 I CA 1.670 62.668 61.300 -0.504 0.000 1.392 37 I CB -0.215 37.525 38.000 -0.433 0.000 1.065 37 I HN 0.132 nan 8.210 nan 0.000 0.418 38 F N 1.093 121.038 119.950 -0.009 0.000 2.710 38 F HA -0.007 4.524 4.527 0.007 0.000 0.298 38 F C 1.843 177.686 175.800 0.073 0.000 1.137 38 F CA -0.048 57.996 58.000 0.073 0.000 1.444 38 F CB -0.365 38.700 39.000 0.107 0.000 1.111 38 F HN -0.023 nan 8.300 nan 0.000 0.580 39 S N -0.017 115.805 115.700 0.203 0.000 2.562 39 S HA 0.242 4.715 4.470 0.006 0.000 0.281 39 S C 1.633 176.228 174.600 -0.009 0.000 1.333 39 S CA -0.198 58.003 58.200 0.001 0.000 1.052 39 S CB 1.350 64.543 63.200 -0.011 0.000 0.884 39 S HN 0.300 nan 8.310 nan 0.000 0.506 40 G N 1.897 110.629 108.800 -0.113 0.000 2.450 40 G HA2 -0.037 3.927 3.960 0.006 0.000 0.220 40 G HA3 -0.037 3.927 3.960 0.006 0.000 0.220 40 G C 1.501 176.354 174.900 -0.079 0.000 1.130 40 G CA 0.662 45.704 45.100 -0.096 0.000 0.760 40 G HN 1.112 nan 8.290 nan 0.000 0.557 41 A N 0.357 123.135 122.820 -0.070 0.000 1.902 41 A HA 0.074 4.398 4.320 0.006 0.000 0.217 41 A C 2.150 179.732 177.584 -0.004 0.000 1.181 41 A CA 1.547 53.554 52.037 -0.050 0.000 0.623 41 A CB -0.509 18.463 19.000 -0.046 0.000 0.818 41 A HN 0.390 nan 8.150 nan 0.000 0.443 42 F N 0.570 120.464 119.950 -0.093 0.000 2.113 42 F HA -0.096 4.436 4.527 0.008 0.000 0.297 42 F C 2.383 178.129 175.800 -0.090 0.000 1.103 42 F CA 1.708 59.659 58.000 -0.081 0.000 1.248 42 F CB -0.314 38.641 39.000 -0.076 0.000 0.999 42 F HN 0.099 nan 8.300 nan 0.000 0.475 43 R N 0.095 120.566 120.500 -0.048 0.000 2.103 43 R HA -0.185 4.159 4.340 0.006 0.000 0.242 43 R C 2.249 178.419 176.300 -0.218 0.000 1.142 43 R CA 1.906 57.915 56.100 -0.152 0.000 0.960 43 R CB -0.465 29.791 30.300 -0.073 0.000 0.858 43 R HN 0.285 nan 8.270 nan 0.000 0.439 44 R N 0.605 120.998 120.500 -0.178 0.000 2.249 44 R HA -0.092 4.251 4.340 0.006 0.000 0.230 44 R C 2.067 178.246 176.300 -0.203 0.000 1.121 44 R CA 0.816 56.810 56.100 -0.176 0.000 0.997 44 R CB -0.299 29.909 30.300 -0.154 0.000 0.867 44 R HN 0.273 nan 8.270 nan 0.000 0.465 45 L N -0.636 120.422 121.223 -0.275 0.000 2.275 45 L HA -0.070 4.274 4.340 0.006 0.000 0.215 45 L C 2.353 179.082 176.870 -0.236 0.000 1.119 45 L CA 1.002 55.679 54.840 -0.272 0.000 0.790 45 L CB -0.524 41.300 42.059 -0.392 0.000 0.919 45 L HN 0.330 nan 8.230 nan 0.000 0.443 46 G N -0.411 108.239 108.800 -0.250 0.000 2.509 46 G HA2 -0.160 3.804 3.960 0.006 0.000 0.218 46 G HA3 -0.160 3.804 3.960 0.006 0.000 0.218 46 G C 1.393 176.216 174.900 -0.128 0.000 1.124 46 G CA 0.137 45.128 45.100 -0.181 0.000 0.776 46 G HN 0.154 nan 8.290 nan 0.000 0.547 47 R N 0.201 120.621 120.500 -0.132 0.000 2.652 47 R HA 0.302 4.645 4.340 0.006 0.000 0.372 47 R C -0.280 175.950 176.300 -0.117 0.000 1.104 47 R CA -0.102 55.934 56.100 -0.106 0.000 1.072 47 R CB 0.350 30.587 30.300 -0.105 0.000 1.367 47 R HN 0.232 nan 8.270 nan 0.000 0.577 48 K N 0.484 120.814 120.400 -0.118 0.000 2.471 48 K HA 0.447 4.770 4.320 0.006 0.000 0.252 48 K C -0.695 175.859 176.600 -0.076 0.000 0.938 48 K CA -0.291 55.919 56.287 -0.129 0.000 0.796 48 K CB 2.570 34.980 32.500 -0.150 0.000 1.161 48 K HN -0.165 nan 8.250 nan 0.000 0.425 49 T N 1.068 115.589 114.554 -0.054 0.000 2.907 49 T HA 0.292 4.645 4.350 0.006 0.000 0.290 49 T C -0.542 174.128 174.700 -0.050 0.000 1.066 49 T CA -0.976 61.132 62.100 0.013 0.000 1.012 49 T CB 1.718 70.653 68.868 0.112 0.000 1.184 49 T HN 0.274 nan 8.240 nan 0.000 0.522 50 Q N 0.728 120.463 119.800 -0.108 0.000 2.382 50 Q HA 0.408 4.751 4.340 0.006 0.000 0.229 50 Q C -0.317 175.455 176.000 -0.381 0.000 1.006 50 Q CA -0.409 55.252 55.803 -0.236 0.000 0.916 50 Q CB 0.856 29.442 28.738 -0.254 0.000 1.235 50 Q HN 0.429 nan 8.270 nan 0.000 0.512 51 V N 3.500 123.287 119.914 -0.211 0.000 2.427 51 V HA 0.072 4.196 4.120 0.006 0.000 0.268 51 V C 0.158 176.118 176.094 -0.225 0.000 1.046 51 V CA -0.032 62.200 62.300 -0.115 0.000 0.970 51 V CB 0.040 31.883 31.823 0.033 0.000 1.001 51 V HN 0.532 nan 8.190 nan 0.000 0.476 52 H N 5.958 125.108 119.070 0.133 0.000 2.567 52 H HA 0.525 5.084 4.556 0.004 0.000 0.345 52 H C -2.127 173.314 175.328 0.189 0.000 1.169 52 H CA -1.880 54.244 56.048 0.126 0.000 1.227 52 H CB 2.024 31.847 29.762 0.103 0.000 1.607 52 H HN 0.416 nan 8.280 nan 0.000 0.534 62 T N -1.362 113.268 114.554 0.127 0.000 2.910 62 T HA 0.423 4.777 4.350 0.006 0.000 0.279 62 T C 1.467 176.222 174.700 0.092 0.000 0.989 62 T CA -0.930 61.224 62.100 0.090 0.000 0.968 62 T CB 2.118 70.984 68.868 -0.003 0.000 1.135 62 T HN 0.395 nan 8.240 nan 0.000 0.562 63 R N -0.652 119.864 120.500 0.028 0.000 2.189 63 R HA 0.064 4.408 4.340 0.006 0.000 0.223 63 R C 2.037 178.332 176.300 -0.009 0.000 1.092 63 R CA 0.592 56.707 56.100 0.025 0.000 0.989 63 R CB -0.532 29.742 30.300 -0.044 0.000 0.876 63 R HN 0.493 nan 8.270 nan 0.000 0.457 64 L N 0.629 121.794 121.223 -0.098 0.000 2.044 64 L HA -0.104 4.240 4.340 0.006 0.000 0.205 64 L C 2.178 179.001 176.870 -0.079 0.000 1.075 64 L CA 2.177 56.896 54.840 -0.201 0.000 0.747 64 L CB -0.829 41.052 42.059 -0.295 0.000 0.903 64 L HN 0.189 nan 8.230 nan 0.000 0.435 65 T N -3.614 110.926 114.554 -0.024 0.000 2.867 65 T HA -0.242 4.111 4.350 0.006 0.000 0.268 65 T C 1.921 176.655 174.700 0.057 0.000 1.057 65 T CA 1.450 63.551 62.100 0.003 0.000 1.136 65 T CB -0.826 68.023 68.868 -0.033 0.000 0.874 65 T HN 0.595 nan 8.240 nan 0.000 0.466 66 H N 1.664 120.746 119.070 0.019 0.000 2.293 66 H HA 0.051 4.611 4.556 0.006 0.000 0.300 66 H C 2.424 177.728 175.328 -0.040 0.000 1.082 66 H CA 1.928 57.963 56.048 -0.022 0.000 1.308 66 H CB -0.656 29.063 29.762 -0.072 0.000 1.375 66 H HN 0.306 nan 8.280 nan 0.000 0.495 67 S N 0.207 115.860 115.700 -0.079 0.000 2.374 67 S HA -0.166 4.308 4.470 0.006 0.000 0.227 67 S C 2.315 176.896 174.600 -0.033 0.000 1.037 67 S CA 1.462 59.630 58.200 -0.053 0.000 1.024 67 S CB -0.403 62.858 63.200 0.102 0.000 0.861 67 S HN 0.365 nan 8.310 nan 0.000 0.456 68 L N 1.036 122.266 121.223 0.011 0.000 2.017 68 L HA -0.180 4.163 4.340 0.006 0.000 0.208 68 L C 2.568 179.420 176.870 -0.030 0.000 1.073 68 L CA 1.476 56.334 54.840 0.030 0.000 0.745 68 L CB -0.689 41.395 42.059 0.041 0.000 0.894 68 L HN 0.344 nan 8.230 nan 0.000 0.432 69 E N -0.276 119.880 120.200 -0.073 0.000 2.058 69 E HA -0.203 4.150 4.350 0.006 0.000 0.194 69 E C 2.244 178.768 176.600 -0.126 0.000 0.997 69 E CA 1.456 57.807 56.400 -0.082 0.000 0.801 69 E CB -0.217 29.443 29.700 -0.067 0.000 0.746 69 E HN 0.223 nan 8.360 nan 0.000 0.450 70 V N 1.610 121.379 119.914 -0.242 0.000 2.392 70 V HA -0.291 3.832 4.120 0.006 0.000 0.249 70 V C 2.527 178.554 176.094 -0.113 0.000 1.059 70 V CA 2.028 64.197 62.300 -0.218 0.000 1.051 70 V CB -0.748 30.879 31.823 -0.327 0.000 0.658 70 V HN 0.394 nan 8.190 nan 0.000 0.455 71 S N -1.346 114.308 115.700 -0.078 0.000 2.423 71 S HA -0.201 4.272 4.470 0.006 0.000 0.231 71 S C 1.964 176.546 174.600 -0.030 0.000 1.014 71 S CA 1.525 59.702 58.200 -0.039 0.000 0.965 71 S CB -0.877 62.321 63.200 -0.003 0.000 0.785 71 S HN 0.574 nan 8.310 nan 0.000 0.495 72 C N 1.043 120.326 119.300 -0.029 0.000 2.462 72 C HA 0.080 4.544 4.460 0.006 0.000 0.278 72 C C 2.788 177.761 174.990 -0.029 0.000 1.253 72 C CA 0.633 59.640 59.018 -0.019 0.000 1.713 72 C CB -1.336 26.396 27.740 -0.013 0.000 2.049 72 C HN 0.532 nan 8.230 nan 0.000 0.477 73 V N 1.351 121.242 119.914 -0.038 0.000 2.407 73 V HA -0.089 4.035 4.120 0.006 0.000 0.248 73 V C 2.589 178.653 176.094 -0.050 0.000 1.055 73 V CA 2.331 64.609 62.300 -0.036 0.000 1.049 73 V CB -1.456 30.345 31.823 -0.037 0.000 0.662 73 V HN 0.693 nan 8.190 nan 0.000 0.455 74 G N -0.332 108.430 108.800 -0.064 0.000 2.433 74 G HA2 -0.281 3.683 3.960 0.006 0.000 0.216 74 G HA3 -0.281 3.683 3.960 0.006 0.000 0.216 74 G C 1.706 176.555 174.900 -0.085 0.000 1.186 74 G CA 0.883 45.933 45.100 -0.084 0.000 0.779 74 G HN 0.398 nan 8.290 nan 0.000 0.543 75 R N 0.356 120.816 120.500 -0.066 0.000 2.083 75 R HA -0.114 4.230 4.340 0.006 0.000 0.237 75 R C 2.688 178.953 176.300 -0.059 0.000 1.137 75 R CA 1.959 58.021 56.100 -0.062 0.000 0.951 75 R CB -0.724 29.552 30.300 -0.040 0.000 0.851 75 R HN 0.358 nan 8.270 nan 0.000 0.434 76 S N 0.486 116.160 115.700 -0.044 0.000 2.359 76 S HA -0.126 4.348 4.470 0.006 0.000 0.224 76 S C 2.071 176.644 174.600 -0.046 0.000 1.035 76 S CA 1.311 59.491 58.200 -0.034 0.000 1.018 76 S CB -0.220 62.968 63.200 -0.019 0.000 0.876 76 S HN 0.378 nan 8.310 nan 0.000 0.448 77 L N 0.854 122.040 121.223 -0.063 0.000 2.017 77 L HA 0.020 4.364 4.340 0.006 0.000 0.208 77 L C 1.863 178.659 176.870 -0.123 0.000 1.073 77 L CA 0.749 55.538 54.840 -0.086 0.000 0.745 77 L CB -1.244 40.749 42.059 -0.110 0.000 0.894 77 L HN 0.417 nan 8.230 nan 0.000 0.432 81 V N -0.290 119.604 119.914 -0.033 0.000 2.626 81 V HA 0.086 4.210 4.120 0.006 0.000 0.252 81 V C 1.729 177.784 176.094 -0.064 0.000 1.067 81 V CA 2.218 64.519 62.300 0.001 0.000 1.081 81 V CB -0.847 31.006 31.823 0.050 0.000 0.686 81 V HN 0.400 nan 8.190 nan 0.000 0.468 82 G N -0.040 108.698 108.800 -0.105 0.000 2.422 82 G HA2 -0.268 3.695 3.960 0.006 0.000 0.218 82 G HA3 -0.268 3.695 3.960 0.006 0.000 0.218 82 G C 1.452 176.281 174.900 -0.119 0.000 1.146 82 G CA 1.038 46.050 45.100 -0.146 0.000 0.769 82 G HN 0.602 nan 8.290 nan 0.000 0.547 83 E N 0.416 120.570 120.200 -0.077 0.000 2.028 83 E HA -0.042 4.311 4.350 0.006 0.000 0.190 83 E C 2.691 179.256 176.600 -0.058 0.000 0.984 83 E CA 1.502 57.866 56.400 -0.060 0.000 0.800 83 E CB -0.669 29.008 29.700 -0.039 0.000 0.758 83 E HN 0.237 nan 8.360 nan 0.000 0.448 84 T N 0.689 115.217 114.554 -0.043 0.000 2.737 84 T HA -0.139 4.215 4.350 0.006 0.000 0.269 84 T C 0.981 175.651 174.700 -0.050 0.000 1.040 84 T CA 1.476 63.558 62.100 -0.031 0.000 1.142 84 T CB -0.138 68.728 68.868 -0.003 0.000 0.861 84 T HN 0.143 nan 8.240 nan 0.000 0.456 85 L N 0.789 121.960 121.223 -0.086 0.000 3.154 85 L HA 0.442 4.785 4.340 0.006 0.000 0.266 85 L C 1.709 178.471 176.870 -0.180 0.000 1.300 85 L CA -0.471 54.292 54.840 -0.129 0.000 1.028 85 L CB 0.221 42.175 42.059 -0.174 0.000 1.412 85 L HN -0.079 nan 8.230 nan 0.000 0.564 86 R N 2.142 122.560 120.500 -0.137 0.000 2.091 86 R HA -0.121 4.223 4.340 0.006 0.000 0.238 86 R C 2.139 178.357 176.300 -0.138 0.000 1.136 86 R CA 2.026 58.039 56.100 -0.145 0.000 0.959 86 R CB -0.341 29.899 30.300 -0.100 0.000 0.856 86 R HN 0.417 nan 8.270 nan 0.000 0.437 87 A N -0.407 122.354 122.820 -0.098 0.000 2.067 87 A HA 0.098 4.421 4.320 0.006 0.000 0.219 87 A C 2.111 179.652 177.584 -0.071 0.000 1.158 87 A CA 1.398 53.392 52.037 -0.072 0.000 0.661 87 A CB -0.582 18.391 19.000 -0.044 0.000 0.801 87 A HN 0.441 nan 8.150 nan 0.000 0.452 88 A N -0.871 121.890 122.820 -0.098 0.000 2.178 88 A HA 0.449 4.773 4.320 0.006 0.000 0.211 88 A C 0.847 178.365 177.584 -0.110 0.000 1.157 88 A CA 0.014 52.013 52.037 -0.064 0.000 0.780 88 A CB -0.193 18.779 19.000 -0.047 0.000 0.828 88 A HN 0.415 nan 8.150 nan 0.000 0.476 89 L N 0.047 121.134 121.223 -0.226 0.000 2.360 89 L HA 0.358 4.701 4.340 0.006 0.000 0.271 89 L C -2.433 174.288 176.870 -0.248 0.000 1.057 89 L CA -2.438 52.232 54.840 -0.282 0.000 0.803 89 L CB 0.709 42.514 42.059 -0.422 0.000 1.207 89 L HN -0.078 nan 8.230 nan 0.000 0.445 90 P HA -0.081 nan 4.420 nan 0.000 0.263 90 P C -0.118 176.910 177.300 -0.453 0.000 1.175 90 P CA 0.175 63.054 63.100 -0.368 0.000 0.761 90 P CB 0.396 31.713 31.700 -0.638 0.000 0.794 91 D N 2.054 122.347 120.400 -0.178 0.000 2.354 91 D HA -0.132 4.512 4.640 0.006 0.000 0.216 91 D C 1.450 177.727 176.300 -0.038 0.000 0.970 91 D CA 0.956 54.903 54.000 -0.088 0.000 0.905 91 D CB -0.045 40.762 40.800 0.011 0.000 0.903 91 D HN 0.650 nan 8.370 nan 0.000 0.508 92 W N 0.087 121.406 121.300 0.030 0.000 2.863 92 W HA 0.158 4.822 4.660 0.005 0.000 0.258 92 W C 0.537 177.078 176.519 0.037 0.000 1.298 92 W CA -0.450 56.909 57.345 0.025 0.000 1.451 92 W CB -0.799 28.672 29.460 0.018 0.000 1.107 92 W HN -0.113 nan 8.180 nan 0.000 0.641 93 C N 5.307 124.227 119.300 -0.633 0.000 2.252 93 C HA 0.230 4.693 4.460 0.006 0.000 0.342 93 C C 0.569 175.435 174.990 -0.206 0.000 1.110 93 C CA -0.724 57.982 59.018 -0.519 0.000 1.581 93 C CB -1.452 25.659 27.740 -1.048 0.000 2.087 93 C HN 0.095 nan 8.230 nan 0.000 0.500 94 D N 6.401 126.787 120.400 -0.024 0.000 2.360 94 D HA 0.128 4.771 4.640 0.006 0.000 0.242 94 D C -1.385 174.898 176.300 -0.029 0.000 1.184 94 D CA -0.972 53.018 54.000 -0.018 0.000 0.930 94 D CB 0.791 41.613 40.800 0.038 0.000 1.161 94 D HN 0.287 nan 8.370 nan 0.000 0.447 95 P HA -0.170 nan 4.420 nan 0.000 0.216 95 P C 1.406 178.694 177.300 -0.020 0.000 1.150 95 P CA 1.617 64.684 63.100 -0.054 0.000 0.843 95 P CB 0.086 31.756 31.700 -0.050 0.000 0.787 96 S N -1.537 114.174 115.700 0.018 0.000 2.469 96 S HA -0.169 4.304 4.470 0.006 0.000 0.238 96 S C 1.642 176.292 174.600 0.082 0.000 0.998 96 S CA 1.320 59.548 58.200 0.047 0.000 0.957 96 S CB -1.048 62.199 63.200 0.079 0.000 0.764 96 S HN 0.126 nan 8.310 nan 0.000 0.514 97 D N 0.968 121.445 120.400 0.127 0.000 2.183 97 D HA 0.082 4.725 4.640 0.006 0.000 0.205 97 D C 1.821 178.206 176.300 0.143 0.000 0.962 97 D CA 0.571 54.731 54.000 0.266 0.000 0.849 97 D CB -0.210 40.834 40.800 0.406 0.000 0.978 97 D HN 0.354 nan 8.370 nan 0.000 0.488 98 L N 1.238 122.468 121.223 0.012 0.000 2.093 98 L HA 0.087 4.431 4.340 0.006 0.000 0.208 98 L C 1.411 178.202 176.870 -0.131 0.000 1.085 98 L CA 0.999 55.781 54.840 -0.096 0.000 0.755 98 L CB -0.703 41.273 42.059 -0.137 0.000 0.904 98 L HN -0.134 nan 8.230 nan 0.000 0.435 102 V N 1.070 120.847 119.914 -0.227 0.000 2.453 102 V HA -0.217 3.906 4.120 0.006 0.000 0.247 102 V C 2.329 178.347 176.094 -0.127 0.000 1.048 102 V CA 2.851 65.046 62.300 -0.175 0.000 1.049 102 V CB -0.516 31.206 31.823 -0.168 0.000 0.672 102 V HN 0.719 nan 8.190 nan 0.000 0.457 103 Q N 0.025 119.763 119.800 -0.103 0.000 2.084 103 Q HA -0.198 4.145 4.340 0.006 0.000 0.202 103 Q C 2.385 178.364 176.000 -0.036 0.000 0.978 103 Q CA 2.127 57.900 55.803 -0.051 0.000 0.844 103 Q CB -0.069 28.660 28.738 -0.015 0.000 0.898 103 Q HN 0.652 nan 8.270 nan 0.000 0.426 104 S N 0.357 116.029 115.700 -0.047 0.000 2.355 104 S HA -0.130 4.344 4.470 0.006 0.000 0.222 104 S C 1.993 176.565 174.600 -0.047 0.000 1.031 104 S CA 0.963 59.133 58.200 -0.049 0.000 0.993 104 S CB -0.385 62.795 63.200 -0.034 0.000 0.859 104 S HN 0.579 nan 8.310 nan 0.000 0.453 105 A N 0.621 123.412 122.820 -0.049 0.000 1.908 105 A HA -0.168 4.156 4.320 0.006 0.000 0.218 105 A C 2.401 180.010 177.584 0.042 0.000 1.181 105 A CA 1.587 53.629 52.037 0.008 0.000 0.627 105 A CB -1.335 17.624 19.000 -0.068 0.000 0.818 105 A HN 0.610 nan 8.150 nan 0.000 0.445 106 C N -0.917 118.372 119.300 -0.019 0.000 2.425 106 C HA -0.063 4.401 4.460 0.006 0.000 0.277 106 C C 2.610 177.652 174.990 0.088 0.000 1.280 106 C CA 1.067 60.090 59.018 0.007 0.000 1.744 106 C CB -1.496 26.219 27.740 -0.042 0.000 1.989 106 C HN 0.632 nan 8.230 nan 0.000 0.491 107 L N 0.653 121.901 121.223 0.042 0.000 2.141 107 L HA -0.086 4.257 4.340 0.006 0.000 0.209 107 L C 2.685 179.652 176.870 0.162 0.000 1.094 107 L CA 1.455 56.336 54.840 0.067 0.000 0.763 107 L CB -0.484 41.446 42.059 -0.214 0.000 0.908 107 L HN 0.329 nan 8.230 nan 0.000 0.437 108 A N -1.538 121.358 122.820 0.127 0.000 2.081 108 A HA -0.164 4.160 4.320 0.006 0.000 0.214 108 A C 1.982 179.767 177.584 0.334 0.000 1.158 108 A CA 0.567 52.696 52.037 0.154 0.000 0.724 108 A CB -0.575 18.437 19.000 0.020 0.000 0.826 108 A HN 0.420 nan 8.150 nan 0.000 0.463 109 H N 0.811 120.037 119.070 0.260 0.000 2.330 109 H HA -0.221 4.339 4.556 0.006 0.000 0.290 109 H C 1.045 176.498 175.328 0.207 0.000 1.111 109 H CA 2.207 58.391 56.048 0.226 0.000 1.226 109 H CB -0.089 29.713 29.762 0.067 0.000 1.355 109 H HN 0.477 nan 8.280 nan 0.000 0.485 110 D N -1.185 119.235 120.400 0.033 0.000 2.424 110 D HA 0.040 4.684 4.640 0.006 0.000 0.220 110 D C 1.904 178.214 176.300 0.017 0.000 1.150 110 D CA -0.041 53.918 54.000 -0.068 0.000 0.831 110 D CB -0.598 40.174 40.800 -0.046 0.000 0.981 110 D HN 0.516 nan 8.370 nan 0.000 0.500 111 I N -0.630 119.990 120.570 0.084 0.000 2.700 111 I HA -0.036 4.138 4.170 0.006 0.000 0.261 111 I C 1.726 177.859 176.117 0.026 0.000 1.219 111 I CA 1.045 62.381 61.300 0.059 0.000 1.463 111 I CB 0.282 38.330 38.000 0.080 0.000 1.092 111 I HN 0.193 nan 8.210 nan 0.000 0.452 112 G N -0.177 108.648 108.800 0.041 0.000 2.796 112 G HA2 -0.038 3.926 3.960 0.006 0.000 0.210 112 G HA3 -0.038 3.926 3.960 0.006 0.000 0.210 112 G C 0.396 175.336 174.900 0.066 0.000 1.146 112 G CA -0.307 44.821 45.100 0.046 0.000 0.779 112 G HN 0.309 nan 8.290 nan 0.000 0.535 113 N N 1.918 120.642 118.700 0.039 0.000 2.454 113 N HA 0.250 4.993 4.740 0.006 0.000 0.254 113 N C -2.115 173.434 175.510 0.064 0.000 1.228 113 N CA -0.622 52.471 53.050 0.073 0.000 0.900 113 N CB 1.241 39.738 38.487 0.018 0.000 1.089 113 N HN 0.158 nan 8.380 nan 0.000 0.449 114 P HA 0.296 nan 4.420 nan 0.000 0.282 114 P C -2.663 174.582 177.300 -0.092 0.000 1.287 114 P CA -1.282 61.836 63.100 0.029 0.000 0.792 114 P CB -0.056 31.698 31.700 0.090 0.000 1.163 115 P HA -0.006 nan 4.420 nan 0.000 0.267 115 P C -0.286 176.718 177.300 -0.493 0.000 1.201 115 P CA 0.647 63.400 63.100 -0.579 0.000 0.775 115 P CB -0.411 30.764 31.700 -0.875 0.000 0.854 116 F N -1.165 118.764 119.950 -0.036 0.000 2.953 116 F HA -0.243 4.285 4.527 0.001 0.000 0.292 116 F C 1.548 177.331 175.800 -0.029 0.000 0.747 116 F CA 1.249 59.231 58.000 -0.030 0.000 1.222 116 F CB -2.777 36.218 39.000 -0.009 0.000 1.457 116 F HN 0.641 nan 8.300 nan 0.000 0.383 117 G N 0.187 108.986 108.800 -0.001 0.000 2.672 117 G HA2 -0.453 3.510 3.960 0.006 0.000 0.324 117 G HA3 -0.453 3.510 3.960 0.006 0.000 0.324 117 G C 0.836 175.759 174.900 0.040 0.000 1.286 117 G CA 1.045 46.102 45.100 -0.071 0.000 1.004 117 G HN 0.625 nan 8.290 nan 0.000 0.548 118 H N 0.198 119.326 119.070 0.097 0.000 2.387 118 H HA 0.004 4.564 4.556 0.006 0.000 0.299 118 H C 3.104 178.531 175.328 0.164 0.000 1.099 118 H CA 1.403 57.520 56.048 0.114 0.000 1.315 118 H CB -0.049 29.757 29.762 0.072 0.000 1.380 118 H HN 0.312 nan 8.280 nan 0.000 0.513 119 S N -0.191 115.675 115.700 0.276 0.000 2.368 119 S HA -0.123 4.351 4.470 0.006 0.000 0.224 119 S C 2.486 177.240 174.600 0.256 0.000 1.029 119 S CA 0.896 59.243 58.200 0.246 0.000 0.988 119 S CB -0.476 62.836 63.200 0.187 0.000 0.838 119 S HN 0.667 nan 8.310 nan 0.000 0.462 120 G N 1.075 110.038 108.800 0.272 0.000 2.432 120 G HA2 -0.212 3.751 3.960 0.006 0.000 0.219 120 G HA3 -0.212 3.751 3.960 0.006 0.000 0.219 120 G C 1.203 176.253 174.900 0.250 0.000 1.135 120 G CA 0.889 46.148 45.100 0.264 0.000 0.767 120 G HN 0.590 nan 8.290 nan 0.000 0.550 121 E N 0.551 120.939 120.200 0.314 0.000 2.051 121 E HA -0.154 4.200 4.350 0.006 0.000 0.192 121 E C 1.814 178.659 176.600 0.409 0.000 0.991 121 E CA 1.338 57.999 56.400 0.435 0.000 0.799 121 E CB -0.051 29.873 29.700 0.374 0.000 0.748 121 E HN 0.309 nan 8.360 nan 0.000 0.449 122 D N 0.251 120.851 120.400 0.333 0.000 2.144 122 D HA -0.142 4.501 4.640 0.006 0.000 0.199 122 D C 1.849 178.346 176.300 0.327 0.000 0.984 122 D CA 1.214 55.409 54.000 0.326 0.000 0.834 122 D CB -0.250 40.726 40.800 0.293 0.000 0.955 122 D HN 0.306 nan 8.370 nan 0.000 0.465 123 A N 0.942 123.921 122.820 0.265 0.000 1.902 123 A HA -0.133 4.190 4.320 0.006 0.000 0.217 123 A C 2.368 179.930 177.584 -0.037 0.000 1.181 123 A CA 0.841 52.928 52.037 0.084 0.000 0.623 123 A CB -0.615 18.328 19.000 -0.096 0.000 0.818 123 A HN 0.161 nan 8.150 nan 0.000 0.443 124 I N -1.287 119.318 120.570 0.058 0.000 2.163 124 I HA -0.221 3.952 4.170 0.006 0.000 0.240 124 I C 2.716 179.058 176.117 0.374 0.000 1.081 124 I CA 1.512 62.842 61.300 0.050 0.000 1.353 124 I CB -0.386 37.509 38.000 -0.175 0.000 1.054 124 I HN 0.373 nan 8.210 nan 0.000 0.407 125 R N 1.286 122.060 120.500 0.457 0.000 2.094 125 R HA -0.221 4.122 4.340 0.006 0.000 0.239 125 R C 2.017 178.580 176.300 0.438 0.000 1.137 125 R CA 2.108 58.515 56.100 0.512 0.000 0.943 125 R CB -0.281 30.269 30.300 0.416 0.000 0.850 125 R HN 0.413 nan 8.270 nan 0.000 0.433 126 N N -0.467 118.455 118.700 0.370 0.000 2.331 126 N HA -0.186 4.557 4.740 0.006 0.000 0.180 126 N C 1.342 177.023 175.510 0.285 0.000 1.019 126 N CA 1.112 54.360 53.050 0.330 0.000 0.881 126 N CB -0.301 38.414 38.487 0.380 0.000 0.972 126 N HN 0.417 nan 8.380 nan 0.000 0.435 127 W N 0.908 122.228 121.300 0.034 0.000 2.402 127 W HA -0.015 4.649 4.660 0.007 0.000 0.286 127 W C 1.498 177.904 176.519 -0.188 0.000 1.221 127 W CA 0.754 58.002 57.345 -0.160 0.000 1.257 127 W CB -0.335 28.871 29.460 -0.424 0.000 1.120 127 W HN -0.131 nan 8.180 nan 0.000 0.551 128 F N 1.129 121.209 119.950 0.217 0.000 2.206 128 F HA -0.176 4.355 4.527 0.007 0.000 0.298 128 F C 2.303 178.073 175.800 -0.050 0.000 1.090 128 F CA 1.573 59.637 58.000 0.107 0.000 1.323 128 F CB -1.013 38.174 39.000 0.312 0.000 1.028 128 F HN -0.141 nan 8.300 nan 0.000 0.492 129 N N 0.013 118.825 118.700 0.187 0.000 2.364 129 N HA -0.153 4.590 4.740 0.006 0.000 0.183 129 N C 1.701 177.183 175.510 -0.047 0.000 1.022 129 N CA 0.935 54.041 53.050 0.093 0.000 0.883 129 N CB -0.233 38.326 38.487 0.119 0.000 0.965 129 N HN 0.500 nan 8.380 nan 0.000 0.438 130 Q N 0.412 120.099 119.800 -0.189 0.000 2.036 130 Q HA 0.148 4.491 4.340 0.006 0.000 0.195 130 Q C 2.181 177.884 176.000 -0.495 0.000 0.971 130 Q CA 0.924 56.535 55.803 -0.321 0.000 0.826 130 Q CB -0.131 28.371 28.738 -0.392 0.000 0.896 130 Q HN 0.292 nan 8.270 nan 0.000 0.449 131 A N 1.285 123.578 122.820 -0.877 0.000 1.986 131 A HA -0.220 4.103 4.320 0.006 0.000 0.220 131 A C 2.226 179.557 177.584 -0.422 0.000 1.171 131 A CA 1.799 53.210 52.037 -1.043 0.000 0.640 131 A CB -0.762 17.319 19.000 -1.530 0.000 0.811 131 A HN 0.420 nan 8.150 nan 0.000 0.451 132 A N -0.503 122.204 122.820 -0.189 0.000 1.898 132 A HA 0.199 4.523 4.320 0.006 0.000 0.216 132 A C 2.075 179.638 177.584 -0.035 0.000 1.181 132 A CA 1.434 53.461 52.037 -0.016 0.000 0.620 132 A CB -1.187 17.846 19.000 0.053 0.000 0.819 132 A HN 0.927 nan 8.150 nan 0.000 0.442 133 G N -1.424 107.325 108.800 -0.084 0.000 3.352 133 G HA2 0.286 4.249 3.960 0.006 0.000 0.236 133 G HA3 0.286 4.249 3.960 0.006 0.000 0.236 133 G C 0.667 175.526 174.900 -0.068 0.000 1.324 133 G CA 0.583 45.647 45.100 -0.060 0.000 1.404 133 G HN 0.402 nan 8.290 nan 0.000 0.542 134 R N -1.459 119.015 120.500 -0.043 0.000 2.425 134 R HA 0.306 4.650 4.340 0.006 0.000 0.299 134 R C 1.589 177.990 176.300 0.168 0.000 0.830 134 R CA 0.966 57.080 56.100 0.023 0.000 1.052 134 R CB -0.431 29.814 30.300 -0.092 0.000 1.747 134 R HN 1.316 nan 8.270 nan 0.000 0.472 135 G N -0.164 108.715 108.800 0.132 0.000 2.179 135 G HA2 -0.311 3.652 3.960 0.006 0.000 0.260 135 G HA3 -0.311 3.652 3.960 0.006 0.000 0.260 135 G C 0.659 175.695 174.900 0.226 0.000 0.977 135 G CA 0.467 45.657 45.100 0.150 0.000 0.641 135 G HN 0.458 nan 8.290 nan 0.000 0.533 136 W N 0.382 121.668 121.300 -0.022 0.000 2.359 136 W HA 0.178 4.841 4.660 0.005 0.000 0.275 136 W C 2.255 178.722 176.519 -0.087 0.000 1.217 136 W CA 1.543 58.891 57.345 0.005 0.000 1.196 136 W CB -0.389 29.120 29.460 0.082 0.000 1.129 136 W HN 0.382 nan 8.180 nan 0.000 0.566 137 L N -0.318 120.978 121.223 0.122 0.000 2.728 137 L HA 0.090 4.434 4.340 0.006 0.000 0.238 137 L C 1.319 178.146 176.870 -0.071 0.000 1.143 137 L CA -0.110 54.698 54.840 -0.054 0.000 0.937 137 L CB -0.307 41.772 42.059 0.034 0.000 1.225 137 L HN -0.210 nan 8.230 nan 0.000 0.507 138 D N 1.760 122.139 120.400 -0.034 0.000 2.149 138 D HA -0.099 4.544 4.640 0.006 0.000 0.198 138 D C 1.461 177.716 176.300 -0.075 0.000 0.990 138 D CA 0.928 54.910 54.000 -0.030 0.000 0.839 138 D CB 0.031 40.832 40.800 0.001 0.000 0.948 138 D HN 0.343 nan 8.370 nan 0.000 0.460 142 E N 0.095 120.298 120.200 0.005 0.000 2.158 142 E HA -0.061 4.293 4.350 0.006 0.000 0.191 142 E C 1.755 178.356 176.600 0.002 0.000 0.982 142 E CA 1.523 57.929 56.400 0.009 0.000 0.823 142 E CB -0.212 29.492 29.700 0.006 0.000 0.766 142 E HN 0.680 nan 8.360 nan 0.000 0.468 143 T N -0.010 114.536 114.554 -0.012 0.000 2.698 143 T HA -0.147 4.206 4.350 0.006 0.000 0.260 143 T C 1.553 176.231 174.700 -0.037 0.000 1.044 143 T CA 1.699 63.781 62.100 -0.030 0.000 1.149 143 T CB -0.234 68.613 68.868 -0.034 0.000 0.864 143 T HN 0.236 nan 8.240 nan 0.000 0.419 144 E N 0.295 120.471 120.200 -0.040 0.000 2.130 144 E HA -0.191 4.162 4.350 0.006 0.000 0.196 144 E C 2.458 179.134 176.600 0.127 0.000 0.998 144 E CA 1.128 57.522 56.400 -0.011 0.000 0.806 144 E CB -0.197 29.479 29.700 -0.040 0.000 0.738 144 E HN 0.425 nan 8.360 nan 0.000 0.459 145 R N 1.047 121.617 120.500 0.117 0.000 2.096 145 R HA -0.130 4.214 4.340 0.006 0.000 0.235 145 R C 1.736 178.093 176.300 0.095 0.000 1.127 145 R CA 1.682 57.884 56.100 0.171 0.000 0.968 145 R CB -0.089 30.272 30.300 0.103 0.000 0.861 145 R HN 0.191 nan 8.270 nan 0.000 0.440 146 N N -0.005 118.695 118.700 0.000 0.000 2.223 146 N HA -0.152 4.592 4.740 0.006 0.000 0.185 146 N C 0.935 176.358 175.510 -0.145 0.000 1.016 146 N CA 1.088 54.098 53.050 -0.067 0.000 0.863 146 N CB -0.056 38.366 38.487 -0.108 0.000 0.983 146 N HN 0.221 nan 8.380 nan 0.000 0.429 147 D N 0.144 120.427 120.400 -0.195 0.000 2.149 147 D HA -0.138 4.505 4.640 0.006 0.000 0.198 147 D C 1.282 177.449 176.300 -0.220 0.000 0.990 147 D CA 1.137 55.008 54.000 -0.216 0.000 0.839 147 D CB -0.093 40.480 40.800 -0.379 0.000 0.948 147 D HN 0.279 nan 8.370 nan 0.000 0.460 148 F N -0.208 119.713 119.950 -0.049 0.000 2.387 148 F HA 0.183 4.713 4.527 0.006 0.000 0.294 148 F C 2.232 177.926 175.800 -0.176 0.000 1.093 148 F CA 0.124 57.892 58.000 -0.386 0.000 1.420 148 F CB -0.525 37.810 39.000 -1.109 0.000 1.086 148 F HN -0.109 nan 8.300 nan 0.000 0.531 149 L N -0.132 121.158 121.223 0.112 0.000 2.275 149 L HA -0.156 4.188 4.340 0.006 0.000 0.215 149 L C 0.491 177.381 176.870 0.033 0.000 1.119 149 L CA 1.258 56.178 54.840 0.133 0.000 0.790 149 L CB -0.544 41.566 42.059 0.086 0.000 0.919 149 L HN 0.138 nan 8.230 nan 0.000 0.443 150 N N -0.923 117.803 118.700 0.045 0.000 2.275 150 N HA 0.072 4.815 4.740 0.006 0.000 0.236 150 N C -0.250 175.481 175.510 0.369 0.000 1.154 150 N CA -0.364 52.693 53.050 0.012 0.000 0.866 150 N CB 0.167 38.641 38.487 -0.023 0.000 1.093 150 N HN 0.004 nan 8.380 nan 0.000 0.515 151 F N 2.328 122.437 119.950 0.265 0.000 2.460 151 F HA -0.117 4.414 4.527 0.006 0.000 0.413 151 F C 0.499 176.437 175.800 0.229 0.000 0.967 151 F CA 0.682 58.874 58.000 0.320 0.000 1.122 151 F CB 0.286 39.485 39.000 0.331 0.000 0.927 151 F HN 0.035 nan 8.300 nan 0.000 0.527 152 E N 4.109 123.955 120.200 -0.590 0.000 2.248 152 E HA 0.270 4.623 4.350 0.006 0.000 0.267 152 E C 0.778 176.908 176.600 -0.784 0.000 0.877 152 E CA 0.018 56.096 56.400 -0.537 0.000 0.759 152 E CB 1.771 31.210 29.700 -0.434 0.000 1.182 152 E HN 0.755 nan 8.360 nan 0.000 0.418 153 G N 3.472 111.994 108.800 -0.464 0.000 2.479 153 G HA2 -0.298 3.665 3.960 0.006 0.000 0.220 153 G HA3 -0.298 3.665 3.960 0.006 0.000 0.220 153 G C 1.243 176.004 174.900 -0.233 0.000 1.115 153 G CA 0.822 45.739 45.100 -0.306 0.000 0.757 153 G HN 0.477 nan 8.290 nan 0.000 0.560 154 N N 0.868 119.423 118.700 -0.242 0.000 2.188 154 N HA 0.010 4.753 4.740 0.006 0.000 0.184 154 N C 2.393 177.756 175.510 -0.246 0.000 1.018 154 N CA 1.470 54.412 53.050 -0.180 0.000 0.858 154 N CB -0.292 38.082 38.487 -0.188 0.000 0.989 154 N HN 0.233 nan 8.380 nan 0.000 0.426 155 A N -0.209 122.245 122.820 -0.610 0.000 1.898 155 A HA -0.136 4.187 4.320 0.006 0.000 0.216 155 A C 2.164 179.351 177.584 -0.661 0.000 1.181 155 A CA 1.476 53.004 52.037 -0.849 0.000 0.620 155 A CB -0.757 17.279 19.000 -1.608 0.000 0.819 155 A HN 0.387 nan 8.150 nan 0.000 0.442 156 Q N -0.021 119.505 119.800 -0.458 0.000 2.079 156 Q HA -0.015 4.329 4.340 0.006 0.000 0.200 156 Q C 1.951 177.969 176.000 0.029 0.000 0.974 156 Q CA 2.074 57.869 55.803 -0.014 0.000 0.840 156 Q CB -0.999 27.829 28.738 0.149 0.000 0.898 156 Q HN 0.488 nan 8.270 nan 0.000 0.430 157 G N -0.482 108.334 108.800 0.026 0.000 2.422 157 G HA2 -0.268 3.696 3.960 0.006 0.000 0.218 157 G HA3 -0.268 3.696 3.960 0.006 0.000 0.218 157 G C 1.251 176.148 174.900 -0.006 0.000 1.146 157 G CA 0.704 45.842 45.100 0.063 0.000 0.769 157 G HN 0.438 nan 8.290 nan 0.000 0.547 158 F N 1.455 121.363 119.950 -0.070 0.000 2.134 158 F HA 0.030 4.560 4.527 0.005 0.000 0.299 158 F C 2.625 178.365 175.800 -0.099 0.000 1.097 158 F CA 1.531 59.468 58.000 -0.105 0.000 1.264 158 F CB -0.277 38.719 39.000 -0.006 0.000 1.001 158 F HN 0.103 nan 8.300 nan 0.000 0.479 159 R N -0.182 120.283 120.500 -0.057 0.000 2.081 159 R HA -0.116 4.227 4.340 0.006 0.000 0.235 159 R C 2.121 178.345 176.300 -0.127 0.000 1.131 159 R CA 1.726 57.788 56.100 -0.063 0.000 0.960 159 R CB -0.557 29.875 30.300 0.219 0.000 0.856 159 R HN 0.259 nan 8.270 nan 0.000 0.436 160 V N 1.363 121.225 119.914 -0.086 0.000 2.343 160 V HA -0.251 3.872 4.120 0.006 0.000 0.247 160 V C 2.327 178.317 176.094 -0.172 0.000 1.051 160 V CA 1.676 63.909 62.300 -0.112 0.000 1.036 160 V CB -0.342 31.439 31.823 -0.069 0.000 0.654 160 V HN 0.357 nan 8.190 nan 0.000 0.451 161 L N 0.318 121.403 121.223 -0.230 0.000 2.156 161 L HA -0.110 4.233 4.340 0.006 0.000 0.208 161 L C 2.528 179.247 176.870 -0.251 0.000 1.095 161 L CA 2.012 56.704 54.840 -0.248 0.000 0.770 161 L CB -0.706 41.137 42.059 -0.360 0.000 0.914 161 L HN 0.602 nan 8.230 nan 0.000 0.439 162 T N -5.532 108.807 114.554 -0.357 0.000 3.014 162 T HA 0.070 4.423 4.350 0.006 0.000 0.250 162 T C 1.603 176.155 174.700 -0.248 0.000 1.060 162 T CA -0.087 61.809 62.100 -0.341 0.000 1.040 162 T CB 0.460 68.981 68.868 -0.577 0.000 0.971 162 T HN 0.174 nan 8.240 nan 0.000 0.497 163 Q N -0.329 119.310 119.800 -0.269 0.000 2.580 163 Q HA 0.337 4.680 4.340 0.006 0.000 0.239 163 Q C 1.786 177.444 176.000 -0.571 0.000 0.873 163 Q CA 0.135 55.725 55.803 -0.356 0.000 0.951 163 Q CB 0.106 28.688 28.738 -0.260 0.000 1.172 163 Q HN 0.329 nan 8.270 nan 0.000 0.616 164 L N 1.256 122.237 121.223 -0.403 0.000 2.102 164 L HA 0.049 4.392 4.340 0.006 0.000 0.202 164 L C 1.098 177.814 176.870 -0.255 0.000 1.076 164 L CA 1.403 56.027 54.840 -0.360 0.000 0.761 164 L CB -0.546 41.386 42.059 -0.211 0.000 0.921 164 L HN 0.072 nan 8.230 nan 0.000 0.444 165 E N -1.015 119.068 120.200 -0.195 0.000 2.373 165 E HA 0.068 4.422 4.350 0.006 0.000 0.263 165 E C 0.254 176.794 176.600 -0.100 0.000 1.073 165 E CA -0.270 56.003 56.400 -0.212 0.000 0.894 165 E CB 0.631 30.213 29.700 -0.196 0.000 1.008 165 E HN 0.081 nan 8.360 nan 0.000 0.420 166 Y N -0.229 119.991 120.300 -0.133 0.000 2.778 166 Y HA -0.398 4.156 4.550 0.007 0.000 0.474 166 Y C 1.060 176.804 175.900 -0.260 0.000 1.113 166 Y CA 1.934 59.911 58.100 -0.204 0.000 2.828 166 Y CB -1.249 37.108 38.460 -0.172 0.000 1.132 166 Y HN 0.661 nan 8.280 nan 0.000 0.612 167 H N 2.598 121.746 119.070 0.131 0.000 3.045 167 H HA 0.123 4.682 4.556 0.006 0.000 0.254 167 H C 0.356 175.674 175.328 -0.015 0.000 1.747 167 H CA 0.131 56.203 56.048 0.041 0.000 1.444 167 H CB -0.443 29.330 29.762 0.019 0.000 1.778 167 H HN 0.339 nan 8.280 nan 0.000 0.544 168 Q N 1.269 121.075 119.800 0.010 0.000 2.304 168 Q HA -0.130 4.214 4.340 0.006 0.000 0.315 168 Q C 0.000 176.009 176.000 0.014 0.000 1.075 168 Q CA 0.232 55.964 55.803 -0.119 0.000 0.988 168 Q CB 0.063 28.762 28.738 -0.066 0.000 1.146 168 Q HN 0.602 nan 8.270 nan 0.000 0.383 169 F N 1.982 121.958 119.950 0.044 0.000 3.105 169 F HA -0.294 4.236 4.527 0.005 0.000 0.280 169 F C 0.201 176.025 175.800 0.039 0.000 0.894 169 F CA 1.033 59.056 58.000 0.038 0.000 0.992 169 F CB -0.831 38.195 39.000 0.044 0.000 1.047 169 F HN 0.595 nan 8.300 nan 0.000 0.607 170 D N -0.472 120.007 120.400 0.133 0.000 3.100 170 D HA 0.441 5.084 4.640 0.006 0.000 0.350 170 D C 0.778 177.096 176.300 0.031 0.000 1.310 170 D CA 0.858 54.914 54.000 0.094 0.000 0.741 170 D CB 0.096 40.961 40.800 0.109 0.000 1.248 170 D HN 0.332 nan 8.370 nan 0.000 0.527 171 G N -0.272 108.530 108.800 0.003 0.000 2.232 171 G HA2 -0.071 3.893 3.960 0.006 0.000 0.226 171 G HA3 -0.071 3.893 3.960 0.006 0.000 0.226 171 G C 1.241 176.113 174.900 -0.045 0.000 0.996 171 G CA 0.555 45.626 45.100 -0.047 0.000 0.626 171 G HN 1.298 nan 8.290 nan 0.000 0.509 172 G N -0.371 108.432 108.800 0.004 0.000 2.629 172 G HA2 -0.259 3.704 3.960 0.006 0.000 0.313 172 G HA3 -0.259 3.704 3.960 0.006 0.000 0.313 172 G C 1.181 176.151 174.900 0.117 0.000 1.217 172 G CA 1.992 47.096 45.100 0.007 0.000 0.994 172 G HN 1.471 nan 8.290 nan 0.000 0.549 173 T N 1.770 116.370 114.554 0.078 0.000 3.051 173 T HA 0.160 4.513 4.350 0.006 0.000 0.269 173 T C 1.216 175.890 174.700 -0.043 0.000 1.127 173 T CA 1.293 63.464 62.100 0.117 0.000 1.107 173 T CB -0.223 68.694 68.868 0.081 0.000 0.898 173 T HN 0.790 nan 8.240 nan 0.000 0.517 174 R N 0.774 121.235 120.500 -0.065 0.000 3.188 174 R HA -0.132 4.212 4.340 0.006 0.000 0.247 174 R C -0.521 175.685 176.300 -0.156 0.000 0.918 174 R CA -0.061 55.961 56.100 -0.130 0.000 0.629 174 R CB -2.126 28.093 30.300 -0.134 0.000 1.087 174 R HN 0.450 nan 8.270 nan 0.000 0.462 175 L N -0.429 120.702 121.223 -0.152 0.000 2.479 175 L HA 0.251 4.594 4.340 0.006 0.000 0.249 175 L C 1.429 178.198 176.870 -0.168 0.000 1.178 175 L CA -0.393 54.373 54.840 -0.123 0.000 0.811 175 L CB 0.559 42.565 42.059 -0.087 0.000 1.187 175 L HN 0.037 nan 8.230 nan 0.000 0.480 176 T N -0.888 113.633 114.554 -0.056 0.000 2.900 176 T HA 0.012 4.366 4.350 0.006 0.000 0.307 176 T C 0.906 175.592 174.700 -0.024 0.000 1.065 176 T CA 0.248 62.347 62.100 -0.003 0.000 1.105 176 T CB 0.275 69.306 68.868 0.272 0.000 0.979 176 T HN 0.312 nan 8.240 nan 0.000 0.544 177 Y N 1.142 121.519 120.300 0.128 0.000 2.274 177 Y HA -0.094 4.460 4.550 0.006 0.000 0.290 177 Y C 2.522 178.507 175.900 0.141 0.000 1.145 177 Y CA 1.033 59.205 58.100 0.121 0.000 1.203 177 Y CB -0.283 38.246 38.460 0.115 0.000 0.984 177 Y HN 0.782 nan 8.280 nan 0.000 0.533 178 A N -0.492 122.527 122.820 0.331 0.000 1.873 178 A HA -0.177 4.146 4.320 0.006 0.000 0.215 178 A C 2.256 179.831 177.584 -0.014 0.000 1.186 178 A CA 2.170 54.337 52.037 0.216 0.000 0.616 178 A CB -1.169 18.004 19.000 0.289 0.000 0.823 178 A HN 0.361 nan 8.150 nan 0.000 0.442 179 T N 0.582 115.136 114.554 0.001 0.000 2.746 179 T HA -0.096 4.257 4.350 0.006 0.000 0.267 179 T C 1.824 176.524 174.700 0.001 0.000 1.039 179 T CA 1.512 63.576 62.100 -0.059 0.000 1.142 179 T CB -0.410 68.448 68.868 -0.016 0.000 0.866 179 T HN 0.361 nan 8.240 nan 0.000 0.444 180 L N 0.555 121.814 121.223 0.061 0.000 2.017 180 L HA -0.030 4.314 4.340 0.006 0.000 0.208 180 L C 3.050 179.995 176.870 0.125 0.000 1.073 180 L CA 1.473 56.399 54.840 0.142 0.000 0.745 180 L CB -1.063 41.099 42.059 0.172 0.000 0.894 180 L HN 0.353 nan 8.230 nan 0.000 0.432 181 G N -0.897 107.950 108.800 0.077 0.000 2.442 181 G HA2 -0.238 3.726 3.960 0.006 0.000 0.219 181 G HA3 -0.238 3.726 3.960 0.006 0.000 0.219 181 G C 1.558 176.356 174.900 -0.169 0.000 1.141 181 G CA 1.347 46.465 45.100 0.031 0.000 0.763 181 G HN 0.311 nan 8.290 nan 0.000 0.554 182 T N -0.486 113.867 114.554 -0.335 0.000 2.951 182 T HA -0.080 4.273 4.350 0.006 0.000 0.268 182 T C 1.883 176.447 174.700 -0.227 0.000 1.073 182 T CA 1.051 62.931 62.100 -0.367 0.000 1.134 182 T CB -0.202 68.448 68.868 -0.364 0.000 0.884 182 T HN 0.436 nan 8.240 nan 0.000 0.479 183 Y N 1.815 121.992 120.300 -0.206 0.000 2.184 183 Y HA 0.200 4.753 4.550 0.005 0.000 0.290 183 Y C 0.768 176.525 175.900 -0.238 0.000 1.129 183 Y CA 0.543 58.541 58.100 -0.170 0.000 1.144 183 Y CB -0.445 37.976 38.460 -0.065 0.000 0.995 183 Y HN 0.055 nan 8.280 nan 0.000 0.513 184 L N 4.088 125.081 121.223 -0.383 0.000 2.574 184 L HA -0.031 4.312 4.340 0.006 0.000 0.281 184 L C 1.427 177.924 176.870 -0.622 0.000 1.212 184 L CA 0.349 54.856 54.840 -0.555 0.000 1.082 184 L CB 0.022 41.840 42.059 -0.402 0.000 1.362 184 L HN 0.385 nan 8.230 nan 0.000 0.451 185 K N 1.416 121.300 120.400 -0.859 0.000 2.366 185 K HA -0.082 4.241 4.320 0.006 0.000 0.198 185 K C -0.030 175.939 176.600 -1.052 0.000 1.044 185 K CA 0.837 56.568 56.287 -0.927 0.000 0.973 185 K CB 0.111 31.958 32.500 -1.089 0.000 0.767 185 K HN 0.412 nan 8.250 nan 0.000 0.475 186 Y N 2.216 122.030 120.300 -0.810 0.000 2.562 186 Y HA 0.277 4.830 4.550 0.005 0.000 0.363 186 Y C -2.358 172.709 175.900 -1.388 0.000 0.991 186 Y CA -2.637 54.543 58.100 -1.533 0.000 1.121 186 Y CB 1.254 38.989 38.460 -1.208 0.000 1.159 186 Y HN 0.000 nan 8.280 nan 0.000 0.651 187 P HA -0.023 nan 4.420 nan 0.000 0.235 187 P C -1.110 176.320 177.300 0.217 0.000 1.765 187 P CA 0.643 63.593 63.100 -0.251 0.000 1.034 187 P CB -0.801 30.871 31.700 -0.046 0.000 1.984 188 W N -0.899 120.524 121.300 0.205 0.000 2.982 188 W HA 0.450 5.114 4.660 0.006 0.000 0.344 188 W C -1.382 175.322 176.519 0.307 0.000 1.215 188 W CA -0.844 56.683 57.345 0.303 0.000 1.182 188 W CB -0.256 29.349 29.460 0.241 0.000 1.437 188 W HN -0.311 nan 8.180 nan 0.000 0.570 189 T N 1.403 116.320 114.554 0.606 0.000 2.849 189 T HA 0.425 4.778 4.350 0.006 0.000 0.284 189 T C 1.298 176.137 174.700 0.232 0.000 1.004 189 T CA 0.560 62.898 62.100 0.397 0.000 1.021 189 T CB 1.287 70.305 68.868 0.251 0.000 1.013 189 T HN 0.781 nan 8.240 nan 0.000 0.527 190 A N 1.760 124.387 122.820 -0.323 0.000 2.125 190 A HA -0.013 4.311 4.320 0.006 0.000 0.219 190 A C 1.485 178.933 177.584 -0.226 0.000 1.156 190 A CA 0.915 52.515 52.037 -0.729 0.000 0.671 190 A CB -0.454 17.832 19.000 -1.189 0.000 0.794 190 A HN 0.750 nan 8.150 nan 0.000 0.459 201 H N 1.756 120.852 119.070 0.042 0.000 2.748 201 H HA -0.095 4.465 4.556 0.005 0.000 0.322 201 H C -1.145 174.226 175.328 0.072 0.000 1.208 201 H CA 0.553 56.656 56.048 0.091 0.000 1.151 201 H CB -0.590 29.242 29.762 0.116 0.000 1.505 201 H HN 0.079 nan 8.280 nan 0.000 0.429 202 K N 1.649 122.132 120.400 0.139 0.000 2.426 202 K HA 0.527 4.851 4.320 0.006 0.000 0.254 202 K C -0.331 176.349 176.600 0.133 0.000 0.936 202 K CA -0.623 55.561 56.287 -0.172 0.000 0.801 202 K CB 1.968 34.032 32.500 -0.726 0.000 1.139 202 K HN 0.295 nan 8.250 nan 0.000 0.424 203 F N -2.644 117.169 119.950 -0.228 0.000 2.725 203 F HA 0.548 5.078 4.527 0.006 0.000 0.309 203 F C -0.004 175.670 175.800 -0.210 0.000 1.132 203 F CA -1.002 56.889 58.000 -0.181 0.000 0.957 203 F CB 1.231 40.304 39.000 0.121 0.000 1.286 203 F HN 0.383 nan 8.300 nan 0.000 0.440 204 G N 0.441 108.933 108.800 -0.515 0.000 3.735 204 G HA2 0.387 4.350 3.960 0.006 0.000 0.283 204 G HA3 0.387 4.350 3.960 0.006 0.000 0.283 204 G C -1.331 173.293 174.900 -0.460 0.000 1.007 204 G CA -0.084 44.668 45.100 -0.580 0.000 0.821 204 G HN 0.845 nan 8.290 nan 0.000 0.505 205 C N 0.751 119.947 119.300 -0.174 0.000 2.432 205 C HA 0.677 5.141 4.460 0.006 0.000 0.334 205 C C -0.373 174.870 174.990 0.422 0.000 1.155 205 C CA -1.306 57.782 59.018 0.117 0.000 1.335 205 C CB -0.532 27.285 27.740 0.129 0.000 1.964 205 C HN 0.377 nan 8.230 nan 0.000 0.444 206 Y N 2.637 123.176 120.300 0.399 0.000 2.314 206 Y HA 0.125 4.678 4.550 0.005 0.000 0.334 206 Y C 1.695 177.771 175.900 0.294 0.000 1.266 206 Y CA -0.172 58.154 58.100 0.376 0.000 1.391 206 Y CB 0.818 39.452 38.460 0.289 0.000 1.306 206 Y HN 0.724 nan 8.280 nan 0.000 0.558 207 Q N 0.963 121.007 119.800 0.406 0.000 2.248 207 Q HA -0.185 4.159 4.340 0.006 0.000 0.208 207 Q C 1.941 178.065 176.000 0.207 0.000 0.984 207 Q CA 2.146 58.065 55.803 0.193 0.000 0.875 207 Q CB -0.208 28.501 28.738 -0.047 0.000 0.910 207 Q HN 0.721 nan 8.270 nan 0.000 0.433 208 S N -0.956 114.935 115.700 0.319 0.000 2.522 208 S HA -0.005 4.469 4.470 0.006 0.000 0.227 208 S C 0.963 175.729 174.600 0.276 0.000 0.986 208 S CA 0.558 58.931 58.200 0.290 0.000 0.929 208 S CB 0.048 63.463 63.200 0.358 0.000 0.769 208 S HN 0.329 nan 8.310 nan 0.000 0.529 209 E N 0.741 121.135 120.200 0.323 0.000 2.489 209 E HA 0.247 4.601 4.350 0.006 0.000 0.204 209 E C 1.534 178.308 176.600 0.290 0.000 1.006 209 E CA -0.172 56.400 56.400 0.287 0.000 0.936 209 E CB -0.378 29.538 29.700 0.362 0.000 1.002 209 E HN 0.388 nan 8.360 nan 0.000 0.488 210 L N 2.492 123.875 121.223 0.266 0.000 2.034 210 L HA -0.167 4.176 4.340 0.006 0.000 0.217 210 L C -0.863 176.112 176.870 0.175 0.000 1.077 210 L CA 2.365 57.343 54.840 0.231 0.000 0.769 210 L CB -1.347 40.847 42.059 0.225 0.000 0.890 210 L HN 0.017 nan 8.230 nan 0.000 0.435 211 P HA -0.151 nan 4.420 nan 0.000 0.216 211 P C 2.039 179.404 177.300 0.108 0.000 1.150 211 P CA 1.653 64.828 63.100 0.125 0.000 0.837 211 P CB -0.033 31.736 31.700 0.115 0.000 0.786 212 I N -1.494 119.154 120.570 0.131 0.000 2.202 212 I HA -0.202 3.972 4.170 0.006 0.000 0.242 212 I C 2.207 178.426 176.117 0.170 0.000 1.091 212 I CA 0.947 62.328 61.300 0.135 0.000 1.368 212 I CB -0.691 37.353 38.000 0.073 0.000 1.058 212 I HN -0.060 nan 8.210 nan 0.000 0.410 213 L N 1.050 122.386 121.223 0.187 0.000 2.046 213 L HA -0.207 4.136 4.340 0.006 0.000 0.208 213 L C 2.324 178.959 176.870 -0.390 0.000 1.077 213 L CA 1.883 56.692 54.840 -0.052 0.000 0.747 213 L CB -0.748 41.212 42.059 -0.166 0.000 0.896 213 L HN 0.216 nan 8.230 nan 0.000 0.432 214 E N -0.723 119.293 120.200 -0.306 0.000 2.031 214 E HA -0.320 4.034 4.350 0.006 0.000 0.193 214 E C 2.087 178.608 176.600 -0.130 0.000 0.994 214 E CA 1.541 57.785 56.400 -0.260 0.000 0.800 214 E CB -0.256 29.488 29.700 0.074 0.000 0.752 214 E HN 0.699 nan 8.360 nan 0.000 0.447 215 Q N 0.913 120.696 119.800 -0.028 0.000 2.096 215 Q HA -0.203 4.141 4.340 0.006 0.000 0.204 215 Q C 2.217 178.179 176.000 -0.062 0.000 0.982 215 Q CA 1.362 57.162 55.803 -0.006 0.000 0.850 215 Q CB -0.108 28.672 28.738 0.069 0.000 0.901 215 Q HN 0.293 nan 8.270 nan 0.000 0.422 216 I N 0.786 121.365 120.570 0.014 0.000 2.142 216 I HA -0.288 3.885 4.170 0.006 0.000 0.240 216 I C 2.539 178.605 176.117 -0.085 0.000 1.078 216 I CA 1.066 62.407 61.300 0.070 0.000 1.343 216 I CB -0.520 37.606 38.000 0.210 0.000 1.046 216 I HN 0.340 nan 8.210 nan 0.000 0.405 217 A N 0.918 123.609 122.820 -0.216 0.000 1.908 217 A HA -0.180 4.144 4.320 0.006 0.000 0.218 217 A C 2.416 179.944 177.584 -0.093 0.000 1.181 217 A CA 2.087 53.976 52.037 -0.247 0.000 0.627 217 A CB -1.521 17.019 19.000 -0.767 0.000 0.818 217 A HN 0.492 nan 8.150 nan 0.000 0.445 218 G N -0.137 108.610 108.800 -0.088 0.000 2.459 218 G HA2 -0.244 3.720 3.960 0.006 0.000 0.217 218 G HA3 -0.244 3.720 3.960 0.006 0.000 0.217 218 G C 1.540 176.385 174.900 -0.090 0.000 1.183 218 G CA 1.122 46.203 45.100 -0.032 0.000 0.776 218 G HN 0.426 nan 8.290 nan 0.000 0.552 219 K N 0.321 120.589 120.400 -0.219 0.000 2.209 219 K HA 0.070 4.393 4.320 0.006 0.000 0.204 219 K C 2.254 178.762 176.600 -0.153 0.000 1.048 219 K CA 0.538 56.635 56.287 -0.318 0.000 0.940 219 K CB -0.403 31.564 32.500 -0.889 0.000 0.729 219 K HN 0.379 nan 8.250 nan 0.000 0.451 220 L N -0.240 120.937 121.223 -0.076 0.000 2.592 220 L HA 0.141 4.484 4.340 0.006 0.000 0.227 220 L C 0.728 177.598 176.870 0.000 0.000 1.127 220 L CA 0.196 55.047 54.840 0.018 0.000 0.884 220 L CB -0.209 41.904 42.059 0.089 0.000 1.065 220 L HN 0.276 nan 8.230 nan 0.000 0.457 221 G N 1.555 110.354 108.800 -0.001 0.000 2.314 221 G HA2 -0.278 3.686 3.960 0.006 0.000 0.292 221 G HA3 -0.278 3.686 3.960 0.006 0.000 0.292 221 G C -0.089 174.827 174.900 0.027 0.000 1.059 221 G CA -0.092 45.016 45.100 0.014 0.000 0.982 221 G HN 0.235 nan 8.290 nan 0.000 0.505 222 L N 0.382 121.650 121.223 0.075 0.000 2.264 222 L HA 0.365 4.709 4.340 0.006 0.000 0.289 222 L C -1.627 175.389 176.870 0.242 0.000 1.044 222 L CA -2.191 52.725 54.840 0.126 0.000 0.807 222 L CB 1.338 43.484 42.059 0.147 0.000 1.192 222 L HN -0.055 nan 8.230 nan 0.000 0.425 223 P HA -0.080 nan 4.420 nan 0.000 0.265 223 P C -0.805 176.561 177.300 0.109 0.000 1.187 223 P CA 0.009 63.175 63.100 0.110 0.000 0.766 223 P CB 0.385 32.112 31.700 0.046 0.000 0.820 224 Q N 2.907 122.665 119.800 -0.069 0.000 2.834 224 Q HA 0.167 4.511 4.340 0.006 0.000 0.271 224 Q C 0.729 176.543 176.000 -0.310 0.000 1.196 224 Q CA -0.225 55.305 55.803 -0.455 0.000 1.063 224 Q CB -0.598 27.786 28.738 -0.590 0.000 1.265 224 Q HN 0.373 nan 8.270 nan 0.000 0.526 225 L N 0.463 121.576 121.223 -0.182 0.000 1.981 225 L HA -0.257 4.086 4.340 0.006 0.000 0.237 225 L C 1.527 178.293 176.870 -0.174 0.000 1.095 225 L CA 2.151 56.911 54.840 -0.132 0.000 0.820 225 L CB -1.187 40.823 42.059 -0.082 0.000 0.914 225 L HN 0.627 nan 8.230 nan 0.000 0.442 226 E N -0.023 120.058 120.200 -0.199 0.000 2.622 226 E HA 0.059 4.413 4.350 0.006 0.000 0.255 226 E C 1.006 177.441 176.600 -0.275 0.000 1.313 226 E CA 0.291 56.574 56.400 -0.194 0.000 1.011 226 E CB 0.094 29.689 29.700 -0.175 0.000 1.173 226 E HN 0.404 nan 8.360 nan 0.000 0.601 227 E N -0.691 119.376 120.200 -0.221 0.000 2.001 227 E HA -0.186 4.168 4.350 0.006 0.000 0.193 227 E C 1.556 177.934 176.600 -0.370 0.000 0.994 227 E CA 1.482 57.734 56.400 -0.246 0.000 0.815 227 E CB 0.044 29.665 29.700 -0.132 0.000 0.770 227 E HN 0.585 nan 8.360 nan 0.000 0.453 228 Q N 0.274 119.950 119.800 -0.206 0.000 2.296 228 Q HA 0.135 4.479 4.340 0.006 0.000 0.273 228 Q C -0.737 175.286 176.000 0.038 0.000 0.900 228 Q CA -0.177 55.576 55.803 -0.084 0.000 0.993 228 Q CB 0.280 29.078 28.738 0.100 0.000 1.132 228 Q HN -0.017 nan 8.270 nan 0.000 0.439 229 R N 0.016 120.385 120.500 -0.218 0.000 2.510 229 R HA 0.248 4.592 4.340 0.006 0.000 0.294 229 R C -1.513 174.775 176.300 -0.021 0.000 1.056 229 R CA -0.365 55.800 56.100 0.107 0.000 0.918 229 R CB 0.949 31.230 30.300 -0.032 0.000 1.187 229 R HN 0.125 nan 8.270 nan 0.000 0.437 230 W N 2.331 123.769 121.300 0.231 0.000 2.481 230 W HA 0.624 5.287 4.660 0.006 0.000 0.369 230 W C 0.141 176.780 176.519 0.200 0.000 1.235 230 W CA -1.008 56.434 57.345 0.163 0.000 1.344 230 W CB 1.648 31.182 29.460 0.124 0.000 1.360 230 W HN 0.601 nan 8.180 nan 0.000 0.658 231 A N 1.415 124.459 122.820 0.373 0.000 2.322 231 A HA 0.495 4.819 4.320 0.006 0.000 0.269 231 A C 0.045 177.783 177.584 0.256 0.000 1.094 231 A CA -0.436 51.760 52.037 0.265 0.000 0.807 231 A CB 0.360 19.457 19.000 0.161 0.000 1.047 231 A HN 0.666 nan 8.150 nan 0.000 0.487 232 R N 0.832 121.474 120.500 0.236 0.000 2.594 232 R HA 0.155 4.498 4.340 0.006 0.000 0.272 232 R C 0.144 176.540 176.300 0.160 0.000 1.074 232 R CA -0.338 55.858 56.100 0.160 0.000 1.105 232 R CB 0.317 30.675 30.300 0.098 0.000 1.008 232 R HN 0.816 nan 8.270 nan 0.000 0.472 233 H N 4.070 123.153 119.070 0.022 0.000 2.683 233 H HA 0.062 4.621 4.556 0.006 0.000 0.339 233 H C -1.794 173.598 175.328 0.108 0.000 1.081 233 H CA -2.187 53.881 56.048 0.033 0.000 1.432 233 H CB 1.474 31.242 29.762 0.011 0.000 1.462 233 H HN 0.361 nan 8.280 nan 0.000 0.557 234 P HA -0.170 nan 4.420 nan 0.000 0.216 234 P C 1.797 179.549 177.300 0.754 0.000 1.153 234 P CA 1.250 64.656 63.100 0.510 0.000 0.858 234 P CB 0.197 32.016 31.700 0.198 0.000 0.789 235 L N -1.488 120.153 121.223 0.698 0.000 2.353 235 L HA -0.124 4.220 4.340 0.006 0.000 0.220 235 L C 2.160 179.060 176.870 0.050 0.000 1.133 235 L CA 0.781 55.788 54.840 0.278 0.000 0.798 235 L CB -0.814 41.320 42.059 0.125 0.000 0.922 235 L HN -0.100 nan 8.230 nan 0.000 0.445 236 V N -1.057 118.875 119.914 0.030 0.000 2.469 236 V HA -0.313 3.810 4.120 0.006 0.000 0.251 236 V C 2.150 178.117 176.094 -0.212 0.000 1.064 236 V CA 1.744 63.919 62.300 -0.208 0.000 1.066 236 V CB -0.733 30.889 31.823 -0.336 0.000 0.667 236 V HN 0.351 nan 8.190 nan 0.000 0.461 237 Y N -0.305 120.021 120.300 0.043 0.000 2.224 237 Y HA -0.057 4.497 4.550 0.006 0.000 0.289 237 Y C 1.510 177.402 175.900 -0.014 0.000 1.146 237 Y CA 0.618 58.763 58.100 0.075 0.000 1.182 237 Y CB -0.372 38.240 38.460 0.253 0.000 0.983 237 Y HN 0.160 nan 8.280 nan 0.000 0.524 241 A N 1.806 124.637 122.820 0.019 0.000 1.940 241 A HA -0.050 4.273 4.320 0.006 0.000 0.219 241 A C 2.278 179.877 177.584 0.026 0.000 1.176 241 A CA 2.299 54.365 52.037 0.049 0.000 0.631 241 A CB -0.575 18.464 19.000 0.066 0.000 0.814 241 A HN 0.284 nan 8.150 nan 0.000 0.446 242 A N -0.450 122.360 122.820 -0.017 0.000 1.969 242 A HA -0.135 4.189 4.320 0.006 0.000 0.218 242 A C 1.825 179.398 177.584 -0.019 0.000 1.169 242 A CA 2.054 54.072 52.037 -0.031 0.000 0.635 242 A CB -0.524 18.434 19.000 -0.070 0.000 0.810 242 A HN 0.551 nan 8.150 nan 0.000 0.445 243 D N 0.503 120.911 120.400 0.013 0.000 2.103 243 D HA -0.135 4.508 4.640 0.006 0.000 0.199 243 D C 1.364 177.790 176.300 0.211 0.000 0.978 243 D CA 1.590 55.650 54.000 0.100 0.000 0.829 243 D CB -0.209 40.715 40.800 0.206 0.000 0.981 243 D HN 0.561 nan 8.370 nan 0.000 0.464 244 D N -0.146 120.375 120.400 0.203 0.000 2.224 244 D HA -0.090 4.553 4.640 0.006 0.000 0.205 244 D C 2.139 178.540 176.300 0.169 0.000 0.965 244 D CA 0.424 54.564 54.000 0.232 0.000 0.852 244 D CB -0.475 40.418 40.800 0.155 0.000 0.947 244 D HN 0.344 nan 8.370 nan 0.000 0.494 245 I N 0.294 120.928 120.570 0.106 0.000 2.226 245 I HA -0.272 3.901 4.170 0.006 0.000 0.245 245 I C 1.761 177.928 176.117 0.084 0.000 1.100 245 I CA 0.792 62.138 61.300 0.077 0.000 1.374 245 I CB -0.176 37.851 38.000 0.045 0.000 1.057 245 I HN 0.198 nan 8.210 nan 0.000 0.413 246 C N -0.496 118.846 119.300 0.070 0.000 2.475 246 C HA -0.130 4.333 4.460 0.006 0.000 0.279 246 C C 2.688 177.769 174.990 0.152 0.000 1.322 246 C CA 0.266 59.317 59.018 0.055 0.000 1.734 246 C CB -0.988 26.704 27.740 -0.080 0.000 2.005 246 C HN 0.439 nan 8.230 nan 0.000 0.495 247 Y N 1.350 121.787 120.300 0.227 0.000 2.200 247 Y HA -0.172 4.381 4.550 0.005 0.000 0.290 247 Y C 2.709 178.653 175.900 0.073 0.000 1.137 247 Y CA 1.185 59.373 58.100 0.146 0.000 1.163 247 Y CB -0.427 38.094 38.460 0.102 0.000 0.988 247 Y HN 0.268 nan 8.280 nan 0.000 0.518 248 A N 0.207 123.171 122.820 0.239 0.000 1.873 248 A HA -0.218 4.106 4.320 0.006 0.000 0.218 248 A C 2.141 179.783 177.584 0.096 0.000 1.193 248 A CA 2.019 54.135 52.037 0.132 0.000 0.629 248 A CB -1.033 18.026 19.000 0.099 0.000 0.826 248 A HN 0.483 nan 8.150 nan 0.000 0.447 249 L N -1.093 120.183 121.223 0.087 0.000 2.168 249 L HA 0.046 4.389 4.340 0.006 0.000 0.203 249 L C 2.364 179.265 176.870 0.051 0.000 1.078 249 L CA 0.713 55.588 54.840 0.059 0.000 0.780 249 L CB -0.383 41.704 42.059 0.046 0.000 0.939 249 L HN 0.329 nan 8.230 nan 0.000 0.451 250 I N -0.233 120.374 120.570 0.061 0.000 2.761 250 I HA -0.187 3.986 4.170 0.006 0.000 0.261 250 I C 1.721 177.810 176.117 -0.046 0.000 1.198 250 I CA 0.708 62.019 61.300 0.018 0.000 1.482 250 I CB -0.332 37.697 38.000 0.049 0.000 1.100 250 I HN 0.221 nan 8.210 nan 0.000 0.445 251 D N 1.157 121.579 120.400 0.037 0.000 2.178 251 D HA -0.082 4.561 4.640 0.006 0.000 0.202 251 D C 2.373 178.679 176.300 0.010 0.000 0.974 251 D CA 1.069 55.089 54.000 0.034 0.000 0.841 251 D CB 0.006 40.873 40.800 0.111 0.000 0.953 251 D HN 0.304 nan 8.370 nan 0.000 0.478 252 L N 0.497 121.733 121.223 0.022 0.000 2.056 252 L HA -0.114 4.229 4.340 0.006 0.000 0.207 252 L C 2.462 179.337 176.870 0.008 0.000 1.078 252 L CA 0.978 55.830 54.840 0.021 0.000 0.749 252 L CB -0.342 41.733 42.059 0.028 0.000 0.901 252 L HN 0.018 nan 8.230 nan 0.000 0.433 253 E N 0.955 121.155 120.200 0.001 0.000 2.038 253 E HA -0.286 4.068 4.350 0.006 0.000 0.195 253 E C 1.497 178.098 176.600 0.002 0.000 1.000 253 E CA 1.986 58.393 56.400 0.012 0.000 0.803 253 E CB 0.048 29.770 29.700 0.036 0.000 0.750 253 E HN 0.659 nan 8.360 nan 0.000 0.448 254 D N -1.222 119.139 120.400 -0.066 0.000 2.347 254 D HA -0.020 4.623 4.640 0.006 0.000 0.215 254 D C 1.738 178.019 176.300 -0.033 0.000 0.976 254 D CA 0.773 54.744 54.000 -0.047 0.000 0.884 254 D CB -0.385 40.326 40.800 -0.148 0.000 0.915 254 D HN 0.257 nan 8.370 nan 0.000 0.526 255 G N 0.385 109.173 108.800 -0.019 0.000 2.448 255 G HA2 -0.108 3.855 3.960 0.006 0.000 0.218 255 G HA3 -0.108 3.855 3.960 0.006 0.000 0.218 255 G C 1.536 176.444 174.900 0.013 0.000 1.135 255 G CA 0.261 45.366 45.100 0.009 0.000 0.784 255 G HN 0.301 nan 8.290 nan 0.000 0.543 256 L N 0.323 121.553 121.223 0.012 0.000 2.095 256 L HA 0.226 4.569 4.340 0.006 0.000 0.204 256 L C 2.321 179.201 176.870 0.017 0.000 1.080 256 L CA 0.701 55.551 54.840 0.017 0.000 0.759 256 L CB -0.542 41.528 42.059 0.019 0.000 0.914 256 L HN 0.409 nan 8.230 nan 0.000 0.439 260 L N 0.105 121.340 121.223 0.020 0.000 2.616 260 L HA 0.346 4.690 4.340 0.006 0.000 0.229 260 L C 0.373 177.258 176.870 0.024 0.000 1.110 260 L CA 0.738 55.592 54.840 0.023 0.000 0.884 260 L CB 0.463 42.540 42.059 0.031 0.000 1.115 260 L HN -0.116 nan 8.230 nan 0.000 0.481 261 L N -0.873 120.363 121.223 0.021 0.000 2.371 261 L HA 0.408 4.751 4.340 0.006 0.000 0.262 261 L C -1.114 175.766 176.870 0.018 0.000 1.006 261 L CA -0.836 54.016 54.840 0.021 0.000 0.818 261 L CB 2.473 44.545 42.059 0.023 0.000 1.354 261 L HN -0.177 nan 8.230 nan 0.000 0.415 262 D N -0.111 120.299 120.400 0.017 0.000 2.198 262 D HA 0.376 5.019 4.640 0.006 0.000 0.245 262 D C 0.920 177.228 176.300 0.015 0.000 1.079 262 D CA -0.072 53.937 54.000 0.015 0.000 0.854 262 D CB 1.271 42.079 40.800 0.014 0.000 1.148 262 D HN 0.521 nan 8.370 nan 0.000 0.456 263 Y N 2.174 122.482 120.300 0.014 0.000 2.069 263 Y HA -0.151 4.402 4.550 0.006 0.000 0.278 263 Y C 2.397 178.305 175.900 0.013 0.000 1.175 263 Y CA 2.275 60.383 58.100 0.014 0.000 1.134 263 Y CB -1.384 37.083 38.460 0.012 0.000 0.965 263 Y HN 0.755 nan 8.280 nan 0.000 0.498 264 A N -0.408 122.419 122.820 0.012 0.000 1.892 264 A HA -0.272 4.052 4.320 0.006 0.000 0.218 264 A C 2.022 179.614 177.584 0.013 0.000 1.188 264 A CA 1.925 53.970 52.037 0.012 0.000 0.631 264 A CB -0.977 18.030 19.000 0.011 0.000 0.822 264 A HN 0.749 nan 8.150 nan 0.000 0.447 265 E N -0.634 119.574 120.200 0.014 0.000 2.077 265 E HA -0.125 4.228 4.350 0.006 0.000 0.193 265 E C 2.085 178.695 176.600 0.016 0.000 0.989 265 E CA 1.366 57.775 56.400 0.015 0.000 0.800 265 E CB -0.203 29.506 29.700 0.016 0.000 0.746 265 E HN 0.427 nan 8.360 nan 0.000 0.452 266 V N 1.352 121.276 119.914 0.017 0.000 2.270 266 V HA -0.264 3.860 4.120 0.006 0.000 0.245 266 V C 2.429 178.532 176.094 0.016 0.000 1.043 266 V CA 2.142 64.452 62.300 0.017 0.000 1.014 266 V CB -0.539 31.295 31.823 0.018 0.000 0.645 266 V HN 0.342 nan 8.190 nan 0.000 0.447 267 E N 0.245 120.453 120.200 0.014 0.000 2.085 267 E HA -0.230 4.124 4.350 0.006 0.000 0.194 267 E C 2.248 178.857 176.600 0.014 0.000 0.994 267 E CA 1.804 58.212 56.400 0.012 0.000 0.801 267 E CB -0.124 29.583 29.700 0.012 0.000 0.743 267 E HN 0.596 nan 8.360 nan 0.000 0.453 268 S N 0.757 116.466 115.700 0.015 0.000 2.356 268 S HA -0.157 4.316 4.470 0.006 0.000 0.223 268 S C 1.848 176.460 174.600 0.019 0.000 1.032 268 S CA 1.060 59.270 58.200 0.017 0.000 1.005 268 S CB -0.366 62.844 63.200 0.016 0.000 0.867 268 S HN 0.300 nan 8.310 nan 0.000 0.449 269 L N 1.913 123.147 121.223 0.019 0.000 2.042 269 L HA -0.025 4.319 4.340 0.006 0.000 0.210 269 L C 1.949 178.833 176.870 0.023 0.000 1.076 269 L CA 1.639 56.492 54.840 0.021 0.000 0.749 269 L CB -0.631 41.440 42.059 0.020 0.000 0.893 269 L HN 0.282 nan 8.230 nan 0.000 0.432 270 L N -1.353 119.881 121.223 0.019 0.000 2.005 270 L HA -0.209 4.135 4.340 0.006 0.000 0.207 270 L C 2.518 179.400 176.870 0.019 0.000 1.072 270 L CA 1.233 56.081 54.840 0.015 0.000 0.744 270 L CB -0.619 41.443 42.059 0.005 0.000 0.895 270 L HN 0.275 nan 8.230 nan 0.000 0.433 271 L N -0.113 121.122 121.223 0.019 0.000 2.187 271 L HA -0.165 4.179 4.340 0.006 0.000 0.213 271 L C 2.611 179.505 176.870 0.039 0.000 1.100 271 L CA 1.095 55.950 54.840 0.026 0.000 0.765 271 L CB -1.181 40.891 42.059 0.022 0.000 0.904 271 L HN 0.363 nan 8.230 nan 0.000 0.437 272 G N 1.064 109.887 108.800 0.038 0.000 2.450 272 G HA2 -0.253 3.711 3.960 0.006 0.000 0.220 272 G HA3 -0.253 3.711 3.960 0.006 0.000 0.220 272 G C 1.493 176.432 174.900 0.064 0.000 1.130 272 G CA 1.286 46.413 45.100 0.044 0.000 0.760 272 G HN 0.464 nan 8.290 nan 0.000 0.557 273 L N -0.462 120.809 121.223 0.080 0.000 2.537 273 L HA 0.437 4.781 4.340 0.006 0.000 0.224 273 L C 0.879 177.874 176.870 0.207 0.000 1.065 273 L CA -0.276 54.645 54.840 0.135 0.000 0.860 273 L CB -0.365 41.775 42.059 0.134 0.000 1.086 273 L HN 0.022 nan 8.230 nan 0.000 0.482 274 V N -0.712 119.284 119.914 0.138 0.000 2.617 274 V HA 1.014 5.138 4.120 0.006 0.000 0.298 274 V C 0.324 176.487 176.094 0.115 0.000 1.048 274 V CA 0.206 62.593 62.300 0.144 0.000 0.964 274 V CB 0.544 32.341 31.823 -0.042 0.000 1.004 274 V HN 0.410 nan 8.190 nan 0.000 0.466 293 R N 0.956 121.462 120.500 0.010 0.000 2.254 293 R HA 0.390 4.733 4.340 0.006 0.000 0.195 293 R C 2.492 178.796 176.300 0.007 0.000 0.957 293 R CA 1.716 57.821 56.100 0.008 0.000 1.024 293 R CB -0.922 29.382 30.300 0.007 0.000 0.952 293 R HN 0.889 nan 8.270 nan 0.000 0.484 294 K N 0.403 120.807 120.400 0.006 0.000 2.288 294 K HA 0.251 4.575 4.320 0.006 0.000 0.201 294 K C 1.996 178.598 176.600 0.004 0.000 1.048 294 K CA 1.337 57.627 56.287 0.005 0.000 0.956 294 K CB -0.465 nan 32.500 nan 0.000 0.746 294 K HN 0.345 nan 8.250 nan 0.000 0.461 295 L N -0.224 121.003 121.223 0.007 0.000 2.127 295 L HA 0.329 4.672 4.340 0.006 0.000 0.203 295 L C 2.731 179.605 176.870 0.007 0.000 1.080 295 L CA 1.682 56.527 54.840 0.008 0.000 0.768 295 L CB -0.339 41.728 42.059 0.013 0.000 0.924 295 L HN 0.299 nan 8.230 nan 0.000 0.444 296 A N -0.213 122.613 122.820 0.010 0.000 1.972 296 A HA -0.165 4.159 4.320 0.006 0.000 0.219 296 A C 2.224 179.809 177.584 0.002 0.000 1.169 296 A CA 2.028 54.072 52.037 0.011 0.000 0.635 296 A CB -0.845 18.163 19.000 0.013 0.000 0.810 296 A HN 0.520 nan 8.150 nan 0.000 0.446 297 I N -0.828 119.741 120.570 -0.001 0.000 2.286 297 I HA -0.187 3.987 4.170 0.006 0.000 0.245 297 I C 2.350 178.456 176.117 -0.019 0.000 1.104 297 I CA 0.767 62.062 61.300 -0.008 0.000 1.397 297 I CB -0.266 37.731 38.000 -0.005 0.000 1.072 297 I HN 0.286 nan 8.210 nan 0.000 0.417 298 L N 0.346 121.558 121.223 -0.018 0.000 2.027 298 L HA -0.209 4.134 4.340 0.006 0.000 0.206 298 L C 2.818 179.664 176.870 -0.039 0.000 1.074 298 L CA 1.295 56.116 54.840 -0.031 0.000 0.745 298 L CB -0.575 41.474 42.059 -0.017 0.000 0.898 298 L HN 0.209 nan 8.230 nan 0.000 0.433 299 R N 0.221 120.710 120.500 -0.018 0.000 2.113 299 R HA -0.209 4.134 4.340 0.006 0.000 0.244 299 R C 2.168 178.455 176.300 -0.022 0.000 1.142 299 R CA 1.879 57.973 56.100 -0.010 0.000 0.953 299 R CB -0.650 29.655 30.300 0.009 0.000 0.860 299 R HN 0.449 nan 8.270 nan 0.000 0.438 300 G N 0.747 109.534 108.800 -0.022 0.000 2.440 300 G HA2 -0.274 3.689 3.960 0.006 0.000 0.218 300 G HA3 -0.274 3.689 3.960 0.006 0.000 0.218 300 G C 1.317 176.186 174.900 -0.053 0.000 1.154 300 G CA 0.984 46.069 45.100 -0.024 0.000 0.767 300 G HN 0.349 nan 8.290 nan 0.000 0.552 301 K N 0.445 120.789 120.400 -0.093 0.000 2.062 301 K HA 0.138 4.462 4.320 0.006 0.000 0.205 301 K C 2.990 179.409 176.600 -0.301 0.000 1.051 301 K CA 0.808 56.975 56.287 -0.200 0.000 0.941 301 K CB -0.212 32.152 32.500 -0.226 0.000 0.719 301 K HN 0.252 nan 8.250 nan 0.000 0.440 302 A N 1.679 124.386 122.820 -0.189 0.000 1.908 302 A HA -0.188 4.135 4.320 0.006 0.000 0.218 302 A C 2.117 179.680 177.584 -0.036 0.000 1.181 302 A CA 1.450 53.417 52.037 -0.117 0.000 0.627 302 A CB -0.697 18.277 19.000 -0.044 0.000 0.818 302 A HN 0.190 nan 8.150 nan 0.000 0.445 303 I N -0.621 119.935 120.570 -0.023 0.000 2.226 303 I HA -0.278 3.896 4.170 0.006 0.000 0.245 303 I C 2.537 178.676 176.117 0.037 0.000 1.100 303 I CA 1.690 62.997 61.300 0.012 0.000 1.374 303 I CB -0.550 37.454 38.000 0.006 0.000 1.057 303 I HN 0.444 nan 8.210 nan 0.000 0.413 304 E N 0.172 120.389 120.200 0.028 0.000 2.038 304 E HA -0.260 4.093 4.350 0.006 0.000 0.195 304 E C 2.133 178.849 176.600 0.193 0.000 1.000 304 E CA 1.624 58.078 56.400 0.090 0.000 0.803 304 E CB -0.289 29.468 29.700 0.096 0.000 0.750 304 E HN 0.636 nan 8.360 nan 0.000 0.448 305 H N 0.334 119.432 119.070 0.047 0.000 2.319 305 H HA -0.119 4.440 4.556 0.006 0.000 0.299 305 H C 2.397 177.777 175.328 0.086 0.000 1.092 305 H CA 0.884 56.976 56.048 0.073 0.000 1.302 305 H CB -0.057 29.754 29.762 0.081 0.000 1.373 305 H HN 0.110 nan 8.280 nan 0.000 0.497 306 L N 0.133 121.471 121.223 0.191 0.000 2.131 306 L HA -0.159 4.185 4.340 0.006 0.000 0.210 306 L C 2.514 179.441 176.870 0.095 0.000 1.092 306 L CA 1.134 56.042 54.840 0.114 0.000 0.759 306 L CB -0.406 41.696 42.059 0.073 0.000 0.903 306 L HN 0.306 nan 8.230 nan 0.000 0.435 307 T N -0.865 113.741 114.554 0.088 0.000 2.812 307 T HA -0.134 4.219 4.350 0.006 0.000 0.264 307 T C 1.638 176.382 174.700 0.073 0.000 1.042 307 T CA 1.469 63.606 62.100 0.061 0.000 1.140 307 T CB -0.335 68.558 68.868 0.043 0.000 0.870 307 T HN 0.402 nan 8.240 nan 0.000 0.445 308 N N 1.073 119.830 118.700 0.094 0.000 2.069 308 N HA -0.096 4.648 4.740 0.006 0.000 0.191 308 N C 2.222 177.798 175.510 0.111 0.000 1.031 308 N CA 1.000 54.102 53.050 0.086 0.000 0.852 308 N CB -0.187 38.345 38.487 0.076 0.000 1.018 308 N HN 0.345 nan 8.380 nan 0.000 0.423 309 A N 1.075 123.992 122.820 0.161 0.000 1.933 309 A HA -0.029 4.295 4.320 0.006 0.000 0.218 309 A C 2.291 179.966 177.584 0.152 0.000 1.175 309 A CA 1.704 53.871 52.037 0.217 0.000 0.628 309 A CB -0.698 18.431 19.000 0.216 0.000 0.814 309 A HN 0.377 nan 8.150 nan 0.000 0.444 310 A N -0.252 122.636 122.820 0.113 0.000 1.897 310 A HA 0.242 4.566 4.320 0.006 0.000 0.215 310 A C 2.496 180.157 177.584 0.129 0.000 1.181 310 A CA 1.853 53.955 52.037 0.109 0.000 0.620 310 A CB -0.956 18.088 19.000 0.074 0.000 0.821 310 A HN 0.991 nan 8.150 nan 0.000 0.443 311 A N -0.594 122.286 122.820 0.100 0.000 1.902 311 A HA -0.089 4.235 4.320 0.006 0.000 0.217 311 A C 1.832 179.504 177.584 0.148 0.000 1.181 311 A CA 0.984 53.085 52.037 0.107 0.000 0.623 311 A CB -0.326 18.709 19.000 0.058 0.000 0.818 311 A HN 0.287 nan 8.150 nan 0.000 0.443 312 R N -0.283 120.288 120.500 0.118 0.000 3.298 312 R HA 0.345 4.688 4.340 0.006 0.000 0.249 312 R C 0.685 177.054 176.300 0.116 0.000 1.563 312 R CA 0.730 56.891 56.100 0.101 0.000 1.378 312 R CB -0.563 29.780 30.300 0.071 0.000 1.250 312 R HN 0.561 nan 8.270 nan 0.000 0.580 313 A N -1.156 121.752 122.820 0.147 0.000 1.999 313 A HA 0.041 4.365 4.320 0.006 0.000 0.190 313 A C 1.266 178.924 177.584 0.124 0.000 1.737 313 A CA -0.341 51.776 52.037 0.132 0.000 1.257 313 A CB -0.226 18.873 19.000 0.166 0.000 1.401 313 A HN 0.249 nan 8.150 nan 0.000 0.430 314 F N 1.698 121.666 119.950 0.030 0.000 2.163 314 F HA -0.086 4.445 4.527 0.006 0.000 0.297 314 F C 2.250 178.066 175.800 0.026 0.000 1.094 314 F CA 2.266 60.282 58.000 0.027 0.000 1.290 314 F CB 0.094 39.132 39.000 0.063 0.000 1.017 314 F HN 0.102 nan 8.300 nan 0.000 0.483 315 V N -1.567 118.423 119.914 0.126 0.000 2.427 315 V HA -0.191 3.932 4.120 0.006 0.000 0.248 315 V C 1.794 177.861 176.094 -0.045 0.000 1.051 315 V CA 2.061 64.377 62.300 0.026 0.000 1.048 315 V CB -1.141 30.724 31.823 0.069 0.000 0.666 315 V HN 0.396 nan 8.190 nan 0.000 0.456 316 E N 0.449 120.633 120.200 -0.027 0.000 2.338 316 E HA -0.111 4.242 4.350 0.006 0.000 0.197 316 E C 1.115 177.655 176.600 -0.101 0.000 1.007 316 E CA 0.997 57.370 56.400 -0.045 0.000 0.849 316 E CB -0.091 29.599 29.700 -0.017 0.000 0.774 316 E HN 0.744 nan 8.360 nan 0.000 0.506 317 Q N -0.713 118.987 119.800 -0.167 0.000 2.217 317 Q HA 0.133 4.477 4.340 0.006 0.000 0.340 317 Q C 1.170 176.999 176.000 -0.285 0.000 0.893 317 Q CA -0.012 55.654 55.803 -0.229 0.000 1.142 317 Q CB 1.186 29.747 28.738 -0.294 0.000 1.288 317 Q HN 0.194 nan 8.270 nan 0.000 0.426 318 Q N 0.260 119.916 119.800 -0.239 0.000 2.297 318 Q HA -0.139 4.205 4.340 0.006 0.000 0.204 318 Q C 1.085 176.984 176.000 -0.169 0.000 0.962 318 Q CA 1.691 57.358 55.803 -0.226 0.000 0.879 318 Q CB -0.144 28.532 28.738 -0.103 0.000 0.947 318 Q HN 0.323 nan 8.270 nan 0.000 0.462 319 D N 0.403 120.719 120.400 -0.139 0.000 2.077 319 D HA 0.029 4.672 4.640 0.006 0.000 0.196 319 D C 2.034 178.257 176.300 -0.127 0.000 0.986 319 D CA 1.867 55.800 54.000 -0.112 0.000 0.829 319 D CB -0.409 40.339 40.800 -0.088 0.000 0.983 319 D HN 0.550 nan 8.370 nan 0.000 0.453 320 A N -0.372 122.359 122.820 -0.148 0.000 2.209 320 A HA 0.013 4.337 4.320 0.006 0.000 0.212 320 A C 1.830 179.312 177.584 -0.171 0.000 1.158 320 A CA 0.566 52.515 52.037 -0.146 0.000 0.742 320 A CB -0.232 18.670 19.000 -0.164 0.000 0.790 320 A HN 0.125 nan 8.150 nan 0.000 0.472 321 L N -1.731 119.364 121.223 -0.213 0.000 2.265 321 L HA 0.260 4.604 4.340 0.006 0.000 0.195 321 L C 1.779 178.532 176.870 -0.195 0.000 1.083 321 L CA 1.073 55.769 54.840 -0.240 0.000 0.798 321 L CB -0.533 41.309 42.059 -0.360 0.000 0.989 321 L HN 0.244 nan 8.230 nan 0.000 0.472 322 L N 0.001 121.088 121.223 -0.226 0.000 2.549 322 L HA 0.168 4.512 4.340 0.006 0.000 0.229 322 L C 0.408 177.171 176.870 -0.179 0.000 1.158 322 L CA 0.681 55.365 54.840 -0.261 0.000 0.842 322 L CB -1.044 40.852 42.059 -0.270 0.000 0.952 322 L HN 0.261 nan 8.230 nan 0.000 0.452 323 A N -2.044 120.699 122.820 -0.128 0.000 2.429 323 A HA 0.637 4.960 4.320 0.006 0.000 0.289 323 A C 0.465 178.011 177.584 -0.064 0.000 1.043 323 A CA -0.061 51.924 52.037 -0.087 0.000 0.722 323 A CB 0.504 19.458 19.000 -0.077 0.000 1.243 323 A HN 0.350 nan 8.150 nan 0.000 0.415 324 G N 1.300 110.077 108.800 -0.039 0.000 2.539 324 G HA2 0.115 4.078 3.960 0.006 0.000 0.256 324 G HA3 0.115 4.078 3.960 0.006 0.000 0.256 324 G C 0.030 174.930 174.900 0.000 0.000 1.233 324 G CA 0.123 45.212 45.100 -0.019 0.000 0.936 324 G HN 1.646 nan 8.290 nan 0.000 0.571 325 T N 0.149 114.707 114.554 0.007 0.000 2.908 325 T HA 0.612 4.965 4.350 0.006 0.000 0.290 325 T C -0.610 174.092 174.700 0.003 0.000 1.034 325 T CA -0.141 61.983 62.100 0.041 0.000 1.010 325 T CB 1.996 70.912 68.868 0.079 0.000 1.068 325 T HN 1.089 nan 8.240 nan 0.000 0.481 326 L N 3.129 124.355 121.223 0.004 0.000 2.317 326 L HA 0.565 4.909 4.340 0.006 0.000 0.281 326 L C -2.480 174.438 176.870 0.081 0.000 1.024 326 L CA -2.234 52.567 54.840 -0.064 0.000 0.810 326 L CB 0.872 42.766 42.059 -0.274 0.000 1.240 326 L HN 0.343 nan 8.230 nan 0.000 0.427 327 P HA 0.214 nan 4.420 nan 0.000 0.250 327 P C 0.440 177.902 177.300 0.269 0.000 1.198 327 P CA 1.191 64.413 63.100 0.204 0.000 1.118 327 P CB -0.344 31.489 31.700 0.223 0.000 1.208 328 G N 3.596 112.530 108.800 0.224 0.000 2.514 328 G HA2 -0.190 3.773 3.960 0.006 0.000 0.265 328 G HA3 -0.190 3.773 3.960 0.006 0.000 0.265 328 G C -0.714 174.397 174.900 0.352 0.000 1.150 328 G CA 0.103 45.339 45.100 0.226 0.000 0.959 328 G HN 0.611 nan 8.290 nan 0.000 0.556 329 D N 0.390 120.949 120.400 0.265 0.000 2.299 329 D HA 0.523 5.166 4.640 0.006 0.000 0.243 329 D C 1.487 177.957 176.300 0.282 0.000 0.982 329 D CA -0.680 53.526 54.000 0.343 0.000 0.924 329 D CB 1.810 42.739 40.800 0.215 0.000 1.238 329 D HN 0.467 nan 8.370 nan 0.000 0.484 330 L N 1.909 123.349 121.223 0.361 0.000 2.089 330 L HA -0.211 4.132 4.340 0.006 0.000 0.213 330 L C 2.235 179.208 176.870 0.172 0.000 1.079 330 L CA 1.486 56.499 54.840 0.287 0.000 0.758 330 L CB -0.512 41.722 42.059 0.292 0.000 0.891 330 L HN 0.504 nan 8.230 nan 0.000 0.433 331 V N -0.689 119.290 119.914 0.108 0.000 2.392 331 V HA -0.326 3.797 4.120 0.006 0.000 0.249 331 V C 2.449 178.526 176.094 -0.028 0.000 1.059 331 V CA 1.955 64.279 62.300 0.041 0.000 1.051 331 V CB -0.505 31.338 31.823 0.033 0.000 0.658 331 V HN 0.523 nan 8.190 nan 0.000 0.455 332 E N -1.532 118.603 120.200 -0.109 0.000 2.153 332 E HA -0.139 4.214 4.350 0.006 0.000 0.194 332 E C 0.824 177.243 176.600 -0.301 0.000 0.988 332 E CA 0.679 56.931 56.400 -0.246 0.000 0.811 332 E CB -0.020 29.452 29.700 -0.380 0.000 0.746 332 E HN 0.683 nan 8.360 nan 0.000 0.466 336 G N 1.198 110.058 108.800 0.100 0.000 2.833 336 G HA2 -0.299 3.664 3.960 0.006 0.000 0.226 336 G HA3 -0.299 3.664 3.960 0.006 0.000 0.226 336 G C -0.525 174.369 174.900 -0.010 0.000 1.228 336 G CA 1.717 46.843 45.100 0.044 0.000 0.779 336 G HN 0.630 nan 8.290 nan 0.000 0.651 337 P HA 0.011 nan 4.420 nan 0.000 0.220 337 P C 1.833 179.095 177.300 -0.064 0.000 1.148 337 P CA 2.046 65.166 63.100 0.033 0.000 0.803 337 P CB -0.110 31.669 31.700 0.131 0.000 0.782 338 A N 1.022 123.653 122.820 -0.316 0.000 1.855 338 A HA -0.112 4.211 4.320 0.006 0.000 0.213 338 A C 2.432 179.906 177.584 -0.183 0.000 1.195 338 A CA 1.641 53.497 52.037 -0.302 0.000 0.610 338 A CB -1.229 17.395 19.000 -0.626 0.000 0.837 338 A HN 0.100 nan 8.150 nan 0.000 0.444 339 K N -0.453 119.819 120.400 -0.213 0.000 2.160 339 K HA -0.172 4.151 4.320 0.006 0.000 0.206 339 K C 2.162 178.728 176.600 -0.058 0.000 1.047 339 K CA 1.640 57.864 56.287 -0.104 0.000 0.930 339 K CB -0.134 32.314 32.500 -0.088 0.000 0.720 339 K HN 0.413 nan 8.250 nan 0.000 0.450 340 R N -0.515 119.955 120.500 -0.050 0.000 2.127 340 R HA -0.021 4.322 4.340 0.006 0.000 0.217 340 R C 2.557 178.852 176.300 -0.010 0.000 1.074 340 R CA 0.885 56.973 56.100 -0.021 0.000 0.991 340 R CB -0.347 29.948 30.300 -0.009 0.000 0.895 340 R HN 0.333 nan 8.270 nan 0.000 0.450 341 C N 0.499 119.794 119.300 -0.009 0.000 2.425 341 C HA -0.051 4.412 4.460 0.006 0.000 0.277 341 C C 2.479 177.475 174.990 0.011 0.000 1.280 341 C CA 0.622 59.645 59.018 0.008 0.000 1.744 341 C CB -0.676 27.074 27.740 0.017 0.000 1.989 341 C HN 0.234 nan 8.230 nan 0.000 0.491 342 V N 1.196 121.113 119.914 0.005 0.000 2.270 342 V HA -0.174 3.949 4.120 0.006 0.000 0.245 342 V C 2.475 178.576 176.094 0.012 0.000 1.043 342 V CA 2.258 64.568 62.300 0.017 0.000 1.014 342 V CB -0.733 31.100 31.823 0.016 0.000 0.645 342 V HN 0.572 nan 8.190 nan 0.000 0.447 343 L N 0.461 121.684 121.223 -0.000 0.000 1.990 343 L HA -0.217 4.127 4.340 0.006 0.000 0.213 343 L C 2.507 179.376 176.870 -0.002 0.000 1.072 343 L CA 1.882 56.719 54.840 -0.006 0.000 0.755 343 L CB -0.938 41.114 42.059 -0.012 0.000 0.889 343 L HN 0.379 nan 8.230 nan 0.000 0.432 344 N N 0.232 118.933 118.700 0.002 0.000 2.166 344 N HA -0.142 4.601 4.740 0.006 0.000 0.186 344 N C 1.891 177.408 175.510 0.011 0.000 1.019 344 N CA 1.538 54.592 53.050 0.006 0.000 0.856 344 N CB -0.380 38.112 38.487 0.009 0.000 0.993 344 N HN 0.358 nan 8.380 nan 0.000 0.426 345 A N 1.723 124.553 122.820 0.017 0.000 1.877 345 A HA -0.143 4.180 4.320 0.006 0.000 0.216 345 A C 2.207 179.805 177.584 0.023 0.000 1.186 345 A CA 1.378 53.430 52.037 0.025 0.000 0.620 345 A CB -0.384 18.636 19.000 0.034 0.000 0.822 345 A HN 0.223 nan 8.150 nan 0.000 0.443 346 K N -0.120 120.289 120.400 0.016 0.000 2.026 346 K HA -0.125 4.198 4.320 0.006 0.000 0.208 346 K C 0.973 177.564 176.600 -0.015 0.000 1.048 346 K CA 0.988 57.274 56.287 -0.003 0.000 0.929 346 K CB -0.344 32.146 32.500 -0.018 0.000 0.713 346 K HN 0.611 nan 8.250 nan 0.000 0.439 350 R N 1.217 121.755 120.500 0.063 0.000 2.097 350 R HA -0.125 4.219 4.340 0.006 0.000 0.236 350 R C 2.010 178.413 176.300 0.171 0.000 1.135 350 R CA 1.935 58.104 56.100 0.115 0.000 0.934 350 R CB -0.423 29.868 30.300 -0.016 0.000 0.846 350 R HN 0.544 nan 8.270 nan 0.000 0.431 351 K N 0.903 121.360 120.400 0.094 0.000 2.001 351 K HA -0.180 4.143 4.320 0.006 0.000 0.214 351 K C 2.062 178.706 176.600 0.073 0.000 1.050 351 K CA 1.685 58.019 56.287 0.078 0.000 0.934 351 K CB -0.127 32.401 32.500 0.047 0.000 0.718 351 K HN 0.191 nan 8.250 nan 0.000 0.443 352 K N -0.350 120.089 120.400 0.065 0.000 2.361 352 K HA 0.045 4.368 4.320 0.006 0.000 0.196 352 K C 1.736 178.373 176.600 0.061 0.000 1.039 352 K CA 0.605 56.923 56.287 0.052 0.000 1.001 352 K CB 0.250 32.775 32.500 0.041 0.000 0.795 352 K HN 0.056 nan 8.250 nan 0.000 0.495 353 I N -0.880 119.746 120.570 0.094 0.000 3.393 353 I HA -0.049 4.124 4.170 0.006 0.000 0.250 353 I C 1.726 177.914 176.117 0.120 0.000 1.122 353 I CA 0.153 61.517 61.300 0.106 0.000 1.484 353 I CB -0.204 37.872 38.000 0.128 0.000 1.468 353 I HN -0.099 nan 8.210 nan 0.000 0.461 354 F N 1.479 121.442 119.950 0.022 0.000 2.161 354 F HA -0.285 4.246 4.527 0.007 0.000 0.300 354 F C 2.434 178.238 175.800 0.007 0.000 1.089 354 F CA 1.888 59.895 58.000 0.013 0.000 1.282 354 F CB -0.121 38.877 39.000 -0.002 0.000 1.010 354 F HN 0.072 nan 8.300 nan 0.000 0.485 355 Q N 0.480 120.309 119.800 0.049 0.000 2.435 355 Q HA -0.085 4.259 4.340 0.006 0.000 0.207 355 Q C 0.360 176.310 176.000 -0.084 0.000 0.956 355 Q CA 0.207 55.990 55.803 -0.032 0.000 0.917 355 Q CB -0.325 28.454 28.738 0.068 0.000 0.997 355 Q HN 0.312 nan 8.270 nan 0.000 0.497 356 D N 0.250 120.609 120.400 -0.068 0.000 2.525 356 D HA -0.105 4.539 4.640 0.006 0.000 0.235 356 D C 0.203 176.433 176.300 -0.117 0.000 1.137 356 D CA 0.547 54.507 54.000 -0.067 0.000 0.868 356 D CB 0.864 41.640 40.800 -0.039 0.000 1.180 356 D HN 0.160 nan 8.370 nan 0.000 0.465 357 K N 2.958 123.297 120.400 -0.103 0.000 2.288 357 K HA -0.075 4.249 4.320 0.006 0.000 0.201 357 K C 2.033 178.529 176.600 -0.173 0.000 1.048 357 K CA 0.573 56.785 56.287 -0.125 0.000 0.956 357 K CB 0.331 32.775 32.500 -0.092 0.000 0.746 357 K HN 0.370 nan 8.250 nan 0.000 0.461 358 R N 1.002 121.391 120.500 -0.186 0.000 2.075 358 R HA -0.108 4.236 4.340 0.006 0.000 0.232 358 R C 2.276 178.299 176.300 -0.463 0.000 1.126 358 R CA 1.238 57.144 56.100 -0.322 0.000 0.963 358 R CB -0.150 30.015 30.300 -0.224 0.000 0.858 358 R HN 0.106 nan 8.270 nan 0.000 0.435 359 K N 0.599 120.853 120.400 -0.243 0.000 2.026 359 K HA -0.134 4.189 4.320 0.006 0.000 0.208 359 K C 1.783 178.272 176.600 -0.185 0.000 1.048 359 K CA 1.936 58.126 56.287 -0.162 0.000 0.929 359 K CB -0.074 32.341 32.500 -0.141 0.000 0.713 359 K HN 0.038 nan 8.250 nan 0.000 0.439 360 T N 2.144 116.569 114.554 -0.215 0.000 2.635 360 T HA -0.207 4.147 4.350 0.006 0.000 0.267 360 T C 1.688 176.303 174.700 -0.143 0.000 1.040 360 T CA 1.634 63.624 62.100 -0.182 0.000 1.156 360 T CB -0.349 68.420 68.868 -0.166 0.000 0.863 360 T HN 0.246 nan 8.240 nan 0.000 0.430 361 L N 0.760 121.875 121.223 -0.180 0.000 2.131 361 L HA -0.107 4.236 4.340 0.006 0.000 0.210 361 L C 2.164 179.001 176.870 -0.055 0.000 1.092 361 L CA 1.866 56.623 54.840 -0.140 0.000 0.759 361 L CB -0.740 41.214 42.059 -0.175 0.000 0.903 361 L HN 0.294 nan 8.230 nan 0.000 0.435 362 H N -0.076 118.952 119.070 -0.071 0.000 2.428 362 H HA 0.016 4.576 4.556 0.007 0.000 0.296 362 H C 2.080 177.338 175.328 -0.116 0.000 1.062 362 H CA 1.355 57.354 56.048 -0.081 0.000 1.350 362 H CB -0.018 29.713 29.762 -0.051 0.000 1.403 362 H HN 0.544 nan 8.280 nan 0.000 0.533 363 E N 0.182 120.394 120.200 0.021 0.000 2.204 363 E HA -0.074 4.279 4.350 0.006 0.000 0.194 363 E C 2.042 178.636 176.600 -0.009 0.000 0.989 363 E CA 0.484 56.877 56.400 -0.011 0.000 0.824 363 E CB 0.106 29.795 29.700 -0.018 0.000 0.756 363 E HN 0.426 nan 8.360 nan 0.000 0.477 364 I N 0.685 121.240 120.570 -0.025 0.000 2.286 364 I HA -0.129 4.044 4.170 0.006 0.000 0.245 364 I C 2.559 178.669 176.117 -0.011 0.000 1.104 364 I CA 1.000 62.286 61.300 -0.022 0.000 1.397 364 I CB -0.489 37.481 38.000 -0.050 0.000 1.072 364 I HN 0.137 nan 8.210 nan 0.000 0.417 365 G N 0.711 109.482 108.800 -0.047 0.000 2.418 365 G HA2 -0.241 3.722 3.960 0.006 0.000 0.217 365 G HA3 -0.241 3.722 3.960 0.006 0.000 0.217 365 G C 1.876 176.639 174.900 -0.228 0.000 1.158 365 G CA 0.860 45.904 45.100 -0.094 0.000 0.771 365 G HN 0.476 nan 8.290 nan 0.000 0.545 366 A N 0.000 122.592 122.820 -0.380 0.000 1.877 366 A HA -0.064 4.260 4.320 0.006 0.000 0.216 366 A C 2.191 179.574 177.584 -0.335 0.000 1.186 366 A CA 1.711 53.268 52.037 -0.800 0.000 0.620 366 A CB -0.771 17.750 19.000 -0.797 0.000 0.822 366 A HN 0.452 nan 8.150 nan 0.000 0.443 367 Y N 1.093 121.273 120.300 -0.200 0.000 2.097 367 Y HA -0.251 4.301 4.550 0.004 0.000 0.282 367 Y C 2.821 178.680 175.900 -0.068 0.000 1.152 367 Y CA 2.586 60.642 58.100 -0.073 0.000 1.136 367 Y CB -0.582 37.863 38.460 -0.026 0.000 0.975 367 Y HN 0.333 nan 8.280 nan 0.000 0.498 368 T N -0.823 113.823 114.554 0.154 0.000 2.720 368 T HA -0.200 4.154 4.350 0.006 0.000 0.268 368 T C 1.736 176.422 174.700 -0.024 0.000 1.037 368 T CA 1.989 64.138 62.100 0.082 0.000 1.144 368 T CB -0.603 68.295 68.868 0.050 0.000 0.864 368 T HN 0.416 nan 8.240 nan 0.000 0.444 369 T N 2.187 116.694 114.554 -0.079 0.000 2.788 369 T HA -0.014 4.340 4.350 0.006 0.000 0.268 369 T C 1.818 176.484 174.700 -0.055 0.000 1.044 369 T CA 0.635 62.702 62.100 -0.055 0.000 1.139 369 T CB -0.273 68.569 68.868 -0.044 0.000 0.867 369 T HN 0.062 nan 8.240 nan 0.000 0.454 370 L N 1.704 122.864 121.223 -0.104 0.000 2.027 370 L HA -0.032 4.311 4.340 0.006 0.000 0.206 370 L C 2.647 179.289 176.870 -0.380 0.000 1.074 370 L CA 1.744 56.466 54.840 -0.197 0.000 0.745 370 L CB -1.304 40.620 42.059 -0.226 0.000 0.898 370 L HN 0.522 nan 8.230 nan 0.000 0.433 371 E N -0.577 119.399 120.200 -0.374 0.000 2.085 371 E HA -0.251 4.103 4.350 0.006 0.000 0.194 371 E C 2.277 178.737 176.600 -0.235 0.000 0.994 371 E CA 1.515 57.685 56.400 -0.383 0.000 0.801 371 E CB -0.626 29.109 29.700 0.058 0.000 0.743 371 E HN 0.458 nan 8.360 nan 0.000 0.453 372 I N 1.067 121.566 120.570 -0.118 0.000 2.208 372 I HA -0.289 3.884 4.170 0.006 0.000 0.245 372 I C 2.553 178.603 176.117 -0.111 0.000 1.097 372 I CA 1.186 62.443 61.300 -0.071 0.000 1.363 372 I CB -0.230 37.743 38.000 -0.046 0.000 1.051 372 I HN 0.167 nan 8.210 nan 0.000 0.413 373 L N -0.158 120.981 121.223 -0.139 0.000 2.044 373 L HA -0.187 4.157 4.340 0.006 0.000 0.205 373 L C 2.509 179.304 176.870 -0.126 0.000 1.075 373 L CA 1.148 55.957 54.840 -0.052 0.000 0.747 373 L CB -0.482 41.571 42.059 -0.010 0.000 0.903 373 L HN 0.211 nan 8.230 nan 0.000 0.435 374 L N -0.274 120.648 121.223 -0.502 0.000 1.994 374 L HA -0.234 4.110 4.340 0.006 0.000 0.208 374 L C 2.446 179.000 176.870 -0.525 0.000 1.071 374 L CA 1.142 55.432 54.840 -0.915 0.000 0.745 374 L CB -0.721 39.992 42.059 -2.242 0.000 0.892 374 L HN 0.322 nan 8.230 nan 0.000 0.431 375 N N 0.181 118.730 118.700 -0.252 0.000 2.060 375 N HA -0.219 4.525 4.740 0.006 0.000 0.195 375 N C 1.765 177.409 175.510 0.223 0.000 1.028 375 N CA 1.768 54.975 53.050 0.262 0.000 0.861 375 N CB -0.411 38.219 38.487 0.239 0.000 1.029 375 N HN 0.392 nan 8.380 nan 0.000 0.428 376 A N 0.278 123.089 122.820 -0.014 0.000 1.832 376 A HA -0.051 4.272 4.320 0.006 0.000 0.214 376 A C 2.148 179.578 177.584 -0.258 0.000 1.200 376 A CA 1.167 53.112 52.037 -0.153 0.000 0.610 376 A CB -1.067 17.684 19.000 -0.415 0.000 0.842 376 A HN 0.234 nan 8.150 nan 0.000 0.444 377 F N -0.364 119.507 119.950 -0.132 0.000 2.146 377 F HA -0.170 4.359 4.527 0.004 0.000 0.298 377 F C 2.730 178.359 175.800 -0.284 0.000 1.096 377 F CA 1.243 59.117 58.000 -0.210 0.000 1.275 377 F CB -0.689 38.177 39.000 -0.224 0.000 1.008 377 F HN 0.237 nan 8.300 nan 0.000 0.480 378 C N 0.051 119.265 119.300 -0.143 0.000 2.440 378 C HA -0.032 4.431 4.460 0.006 0.000 0.278 378 C C 3.118 178.051 174.990 -0.094 0.000 1.295 378 C CA 1.046 59.851 59.018 -0.355 0.000 1.738 378 C CB -1.688 25.847 27.740 -0.342 0.000 1.987 378 C HN 0.670 nan 8.230 nan 0.000 0.492 379 G N 0.619 109.428 108.800 0.015 0.000 2.440 379 G HA2 -0.100 3.864 3.960 0.006 0.000 0.218 379 G HA3 -0.100 3.864 3.960 0.006 0.000 0.218 379 G C 1.867 176.360 174.900 -0.679 0.000 1.154 379 G CA 1.075 45.968 45.100 -0.345 0.000 0.767 379 G HN 0.604 nan 8.290 nan 0.000 0.552 380 A N 1.011 123.390 122.820 -0.735 0.000 1.969 380 A HA 0.333 4.657 4.320 0.006 0.000 0.218 380 A C 2.788 180.183 177.584 -0.316 0.000 1.169 380 A CA 2.052 53.636 52.037 -0.757 0.000 0.635 380 A CB -0.650 18.102 19.000 -0.414 0.000 0.810 380 A HN 0.753 nan 8.150 nan 0.000 0.445 381 A N -0.553 122.166 122.820 -0.168 0.000 1.902 381 A HA -0.001 4.322 4.320 0.006 0.000 0.217 381 A C 2.211 179.867 177.584 0.119 0.000 1.181 381 A CA 1.798 53.856 52.037 0.036 0.000 0.623 381 A CB -0.824 18.235 19.000 0.098 0.000 0.818 381 A HN 0.366 nan 8.150 nan 0.000 0.443 382 V N 0.112 120.049 119.914 0.039 0.000 2.379 382 V HA -0.184 3.939 4.120 0.006 0.000 0.245 382 V C 2.489 178.556 176.094 -0.045 0.000 1.044 382 V CA 1.914 64.202 62.300 -0.021 0.000 1.036 382 V CB -0.668 31.001 31.823 -0.257 0.000 0.664 382 V HN 0.532 nan 8.190 nan 0.000 0.453 383 E N 0.662 120.769 120.200 -0.155 0.000 2.118 383 E HA -0.268 4.085 4.350 0.006 0.000 0.195 383 E C 2.176 178.769 176.600 -0.012 0.000 0.992 383 E CA 1.765 58.110 56.400 -0.091 0.000 0.804 383 E CB -0.121 29.507 29.700 -0.121 0.000 0.741 383 E HN 0.879 nan 8.360 nan 0.000 0.458 384 Q N -0.553 119.249 119.800 0.002 0.000 2.319 384 Q HA 0.065 4.408 4.340 0.006 0.000 0.202 384 Q C 0.441 176.476 176.000 0.058 0.000 0.896 384 Q CA -0.311 55.505 55.803 0.023 0.000 0.942 384 Q CB -0.242 28.501 28.738 0.009 0.000 1.083 384 Q HN -0.013 nan 8.270 nan 0.000 0.510 385 F N 2.139 122.075 119.950 -0.022 0.000 2.572 385 F HA 0.343 4.874 4.527 0.005 0.000 0.370 385 F C 1.423 177.218 175.800 -0.008 0.000 1.103 385 F CA 1.696 59.692 58.000 -0.006 0.000 1.286 385 F CB 0.568 39.563 39.000 -0.007 0.000 1.105 385 F HN 0.362 nan 8.300 nan 0.000 0.583 386 G N 3.112 111.254 108.800 -1.095 0.000 2.153 386 G HA2 -0.004 3.959 3.960 0.006 0.000 0.252 386 G HA3 -0.004 3.959 3.960 0.006 0.000 0.252 386 G C 1.010 175.710 174.900 -0.332 0.000 0.994 386 G CA 0.621 45.246 45.100 -0.792 0.000 0.698 386 G HN 2.274 nan 8.290 nan 0.000 0.521 387 G N -1.528 107.137 108.800 -0.225 0.000 2.141 387 G HA2 -0.246 3.718 3.960 0.006 0.000 0.242 387 G HA3 -0.246 3.718 3.960 0.006 0.000 0.242 387 G C 0.412 175.267 174.900 -0.075 0.000 0.982 387 G CA 0.776 45.805 45.100 -0.119 0.000 0.662 387 G HN 1.004 nan 8.290 nan 0.000 0.527 388 R N 0.364 120.824 120.500 -0.066 0.000 2.543 388 R HA 0.388 4.732 4.340 0.006 0.000 0.277 388 R C 0.058 176.352 176.300 -0.010 0.000 1.074 388 R CA 0.252 56.336 56.100 -0.027 0.000 1.076 388 R CB 0.406 30.703 30.300 -0.006 0.000 0.993 388 R HN 0.139 nan 8.270 nan 0.000 0.459 389 T N 5.898 120.453 114.554 0.001 0.000 2.727 389 T HA 0.144 4.497 4.350 0.006 0.000 0.295 389 T C -1.841 172.877 174.700 0.029 0.000 0.915 389 T CA -1.098 61.010 62.100 0.014 0.000 1.066 389 T CB 0.557 69.436 68.868 0.017 0.000 0.891 389 T HN 0.418 nan 8.240 nan 0.000 0.516 390 P HA 0.109 nan 4.420 nan 0.000 0.268 390 P C 0.079 177.432 177.300 0.089 0.000 1.205 390 P CA -0.386 62.751 63.100 0.061 0.000 0.771 390 P CB 0.584 32.311 31.700 0.046 0.000 0.858 391 S N 3.062 118.827 115.700 0.108 0.000 2.593 391 S HA 0.213 4.687 4.470 0.006 0.000 0.269 391 S C 0.241 174.913 174.600 0.120 0.000 1.334 391 S CA -0.689 57.573 58.200 0.103 0.000 1.015 391 S CB 0.046 63.288 63.200 0.070 0.000 0.912 391 S HN 0.360 nan 8.310 nan 0.000 0.541 392 F N 2.638 122.576 119.950 -0.021 0.000 2.633 392 F HA 0.155 4.685 4.527 0.005 0.000 0.338 392 F C 1.734 177.492 175.800 -0.070 0.000 1.206 392 F CA 1.474 59.455 58.000 -0.032 0.000 1.378 392 F CB 0.211 39.191 39.000 -0.034 0.000 1.116 392 F HN 1.087 nan 8.300 nan 0.000 0.615 393 K N 0.917 120.936 120.400 -0.634 0.000 4.099 393 K HA -0.339 3.985 4.320 0.006 0.000 0.439 393 K C 1.476 177.889 176.600 -0.311 0.000 0.387 393 K CA 1.721 57.738 56.287 -0.450 0.000 1.916 393 K CB -1.615 30.722 32.500 -0.272 0.000 0.702 393 K HN 0.925 nan 8.250 nan 0.000 0.499 394 H N -0.870 118.077 119.070 -0.205 0.000 2.470 394 H HA 0.032 4.591 4.556 0.005 0.000 0.289 394 H C 2.346 177.567 175.328 -0.179 0.000 1.033 394 H CA 1.254 57.194 56.048 -0.179 0.000 1.331 394 H CB 0.176 29.867 29.762 -0.119 0.000 1.414 394 H HN 0.528 nan 8.280 nan 0.000 0.545 395 R N 1.163 121.623 120.500 -0.066 0.000 2.081 395 R HA -0.096 4.247 4.340 0.006 0.000 0.235 395 R C 2.356 178.573 176.300 -0.138 0.000 1.131 395 R CA 1.673 57.721 56.100 -0.085 0.000 0.960 395 R CB -1.755 28.499 30.300 -0.078 0.000 0.856 395 R HN 0.507 nan 8.270 nan 0.000 0.436 396 R N 0.839 121.188 120.500 -0.252 0.000 2.120 396 R HA 0.185 4.529 4.340 0.006 0.000 0.234 396 R C 2.452 178.657 176.300 -0.159 0.000 1.123 396 R CA 1.594 57.559 56.100 -0.226 0.000 0.975 396 R CB -1.038 29.064 30.300 -0.331 0.000 0.866 396 R HN 0.660 nan 8.270 nan 0.000 0.446 397 I N 0.398 120.864 120.570 -0.173 0.000 2.315 397 I HA -0.186 3.987 4.170 0.006 0.000 0.248 397 I C 2.302 178.357 176.117 -0.103 0.000 1.117 397 I CA 1.148 62.323 61.300 -0.209 0.000 1.404 397 I CB -0.139 37.678 38.000 -0.305 0.000 1.071 397 I HN 0.217 nan 8.210 nan 0.000 0.419 398 L N 0.087 121.265 121.223 -0.076 0.000 2.217 398 L HA -0.177 4.166 4.340 0.006 0.000 0.211 398 L C 1.945 178.790 176.870 -0.042 0.000 1.107 398 L CA 0.942 55.757 54.840 -0.042 0.000 0.783 398 L CB -0.537 41.498 42.059 -0.040 0.000 0.919 398 L HN 0.254 nan 8.230 nan 0.000 0.442 399 D N 0.191 120.562 120.400 -0.049 0.000 2.219 399 D HA -0.117 4.526 4.640 0.006 0.000 0.205 399 D C 2.363 178.648 176.300 -0.025 0.000 0.970 399 D CA 0.918 54.897 54.000 -0.036 0.000 0.851 399 D CB 0.042 40.818 40.800 -0.041 0.000 0.943 399 D HN 0.312 nan 8.370 nan 0.000 0.488 400 L N 0.056 121.266 121.223 -0.021 0.000 2.189 400 L HA -0.197 4.146 4.340 0.006 0.000 0.214 400 L C 1.884 178.727 176.870 -0.045 0.000 1.097 400 L CA 0.687 55.532 54.840 0.008 0.000 0.764 400 L CB -0.148 41.954 42.059 0.072 0.000 0.900 400 L HN 0.066 nan 8.230 nan 0.000 0.436 401 L N -1.533 119.619 121.223 -0.119 0.000 2.463 401 L HA 0.218 4.562 4.340 0.006 0.000 0.219 401 L C 2.046 178.889 176.870 -0.045 0.000 1.088 401 L CA 1.018 55.767 54.840 -0.153 0.000 0.849 401 L CB -0.964 40.943 42.059 -0.254 0.000 1.012 401 L HN 0.236 nan 8.230 nan 0.000 0.468 402 G N 1.679 110.461 108.800 -0.029 0.000 3.609 402 G HA2 -0.529 3.434 3.960 0.006 0.000 0.370 402 G HA3 -0.529 3.434 3.960 0.006 0.000 0.370 402 G C 1.295 176.195 174.900 -0.000 0.000 1.603 402 G CA 1.212 46.308 45.100 -0.008 0.000 1.576 402 G HN 0.511 nan 8.290 nan 0.000 0.800 403 N N 0.669 119.376 118.700 0.011 0.000 2.376 403 N HA 0.093 4.837 4.740 0.006 0.000 0.177 403 N C 1.951 177.479 175.510 0.031 0.000 1.024 403 N CA 1.873 54.936 53.050 0.022 0.000 0.893 403 N CB -0.249 38.256 38.487 0.029 0.000 0.980 403 N HN 0.571 nan 8.380 nan 0.000 0.439 404 S N -0.178 115.535 115.700 0.023 0.000 2.558 404 S HA 0.363 4.836 4.470 0.006 0.000 0.217 404 S C 0.794 175.396 174.600 0.003 0.000 0.975 404 S CA -0.198 58.023 58.200 0.035 0.000 0.912 404 S CB -0.433 62.797 63.200 0.049 0.000 0.776 404 S HN 0.580 nan 8.310 nan 0.000 0.526 405 A N 3.418 126.225 122.820 -0.022 0.000 2.520 405 A HA 0.387 4.710 4.320 0.006 0.000 0.235 405 A C -2.138 175.449 177.584 0.006 0.000 1.065 405 A CA -0.809 51.212 52.037 -0.027 0.000 0.764 405 A CB -0.222 18.763 19.000 -0.024 0.000 1.002 405 A HN 0.442 nan 8.150 nan 0.000 0.502 406 P HA 0.179 nan 4.420 nan 0.000 0.280 406 P C -0.860 176.463 177.300 0.038 0.000 1.244 406 P CA -0.328 62.797 63.100 0.042 0.000 0.784 406 P CB 0.879 32.621 31.700 0.069 0.000 0.913 407 D N 4.277 124.697 120.400 0.034 0.000 2.450 407 D HA 0.031 4.674 4.640 0.006 0.000 0.247 407 D C -1.473 174.847 176.300 0.033 0.000 1.162 407 D CA -1.670 52.344 54.000 0.023 0.000 0.879 407 D CB 0.374 41.181 40.800 0.011 0.000 1.163 407 D HN 0.126 nan 8.370 nan 0.000 0.472 408 P HA -0.137 nan 4.420 nan 0.000 0.218 408 P C 0.302 177.571 177.300 -0.050 0.000 1.146 408 P CA 1.438 64.535 63.100 -0.004 0.000 0.813 408 P CB 0.155 31.842 31.700 -0.022 0.000 0.778 409 K N -1.371 119.003 120.400 -0.044 0.000 2.374 409 K HA 0.321 4.644 4.320 0.006 0.000 0.196 409 K C 0.726 177.311 176.600 -0.025 0.000 1.023 409 K CA -0.259 55.982 56.287 -0.078 0.000 1.103 409 K CB 0.329 32.795 32.500 -0.057 0.000 0.848 409 K HN 0.054 nan 8.250 nan 0.000 0.528 410 A N 2.897 125.743 122.820 0.043 0.000 2.340 410 A HA 0.342 4.665 4.320 0.006 0.000 0.268 410 A C -2.374 175.357 177.584 0.245 0.000 1.100 410 A CA -1.347 50.755 52.037 0.109 0.000 0.803 410 A CB 0.050 19.113 19.000 0.105 0.000 1.043 410 A HN -0.061 nan 8.150 nan 0.000 0.488 411 P HA 0.047 nan 4.420 nan 0.000 0.268 411 P C 0.996 178.496 177.300 0.333 0.000 1.208 411 P CA -0.422 62.906 63.100 0.381 0.000 0.777 411 P CB 0.440 32.274 31.700 0.223 0.000 0.875 412 L N 2.249 123.531 121.223 0.099 0.000 2.042 412 L HA -0.226 4.117 4.340 0.006 0.000 0.210 412 L C 2.280 179.152 176.870 0.002 0.000 1.076 412 L CA 1.949 56.669 54.840 -0.200 0.000 0.749 412 L CB -1.266 40.325 42.059 -0.781 0.000 0.893 412 L HN 0.529 nan 8.230 nan 0.000 0.432 413 H N -0.504 118.569 119.070 0.004 0.000 2.352 413 H HA -0.154 4.406 4.556 0.006 0.000 0.299 413 H C 1.921 177.401 175.328 0.253 0.000 1.097 413 H CA 1.669 57.830 56.048 0.189 0.000 1.311 413 H CB 0.170 30.020 29.762 0.146 0.000 1.377 413 H HN 0.455 nan 8.280 nan 0.000 0.504 414 A N 0.538 123.551 122.820 0.321 0.000 1.902 414 A HA -0.187 4.137 4.320 0.006 0.000 0.217 414 A C 2.836 180.532 177.584 0.186 0.000 1.181 414 A CA 2.349 54.528 52.037 0.236 0.000 0.623 414 A CB -0.851 18.262 19.000 0.188 0.000 0.818 414 A HN 0.671 nan 8.150 nan 0.000 0.443 415 S N -1.588 114.242 115.700 0.217 0.000 2.387 415 S HA -0.055 4.418 4.470 0.006 0.000 0.226 415 S C 1.740 176.487 174.600 0.245 0.000 1.026 415 S CA 1.137 59.466 58.200 0.214 0.000 0.972 415 S CB -0.647 62.699 63.200 0.243 0.000 0.814 415 S HN 0.284 nan 8.310 nan 0.000 0.477 416 F N 1.427 121.372 119.950 -0.008 0.000 2.186 416 F HA 0.168 4.699 4.527 0.007 0.000 0.299 416 F C 2.078 177.869 175.800 -0.015 0.000 1.090 416 F CA 0.025 57.966 58.000 -0.098 0.000 1.307 416 F CB -0.760 37.999 39.000 -0.401 0.000 1.019 416 F HN 0.220 nan 8.300 nan 0.000 0.489 417 L N -0.282 121.079 121.223 0.229 0.000 2.083 417 L HA -0.143 4.200 4.340 0.006 0.000 0.209 417 L C 1.686 178.644 176.870 0.146 0.000 1.083 417 L CA 1.394 56.331 54.840 0.161 0.000 0.752 417 L CB -0.697 41.393 42.059 0.051 0.000 0.899 417 L HN -0.137 nan 8.230 nan 0.000 0.433 421 D N 1.548 122.025 120.400 0.128 0.000 2.116 421 D HA -0.187 4.456 4.640 0.006 0.000 0.193 421 D C 1.928 178.267 176.300 0.066 0.000 0.998 421 D CA 1.775 55.849 54.000 0.124 0.000 0.836 421 D CB -0.189 40.693 40.800 0.137 0.000 0.951 421 D HN 0.313 nan 8.370 nan 0.000 0.449 422 F N 1.190 121.071 119.950 -0.115 0.000 2.051 422 F HA -0.120 4.410 4.527 0.005 0.000 0.296 422 F C 2.354 178.025 175.800 -0.214 0.000 1.122 422 F CA 1.174 59.057 58.000 -0.196 0.000 1.201 422 F CB -0.368 38.418 39.000 -0.356 0.000 0.978 422 F HN -0.140 nan 8.300 nan 0.000 0.472 423 I N 0.162 120.642 120.570 -0.150 0.000 2.179 423 I HA -0.317 3.857 4.170 0.006 0.000 0.242 423 I C 2.627 178.628 176.117 -0.193 0.000 1.088 423 I CA 1.317 62.481 61.300 -0.226 0.000 1.357 423 I CB -0.913 36.979 38.000 -0.180 0.000 1.051 423 I HN 0.240 nan 8.210 nan 0.000 0.409 424 A N 0.688 123.452 122.820 -0.092 0.000 2.019 424 A HA 0.011 4.335 4.320 0.006 0.000 0.219 424 A C 1.622 179.167 177.584 -0.065 0.000 1.164 424 A CA 1.389 53.418 52.037 -0.014 0.000 0.644 424 A CB -1.223 17.870 19.000 0.155 0.000 0.805 424 A HN 0.439 nan 8.150 nan 0.000 0.449 428 D N 1.396 121.621 120.400 -0.292 0.000 2.092 428 D HA -0.136 4.507 4.640 0.006 0.000 0.193 428 D C 2.416 178.601 176.300 -0.192 0.000 0.994 428 D CA 2.389 56.111 54.000 -0.464 0.000 0.828 428 D CB -0.517 40.070 40.800 -0.356 0.000 0.963 428 D HN 0.728 nan 8.370 nan 0.000 0.450 429 S N -0.469 115.195 115.700 -0.060 0.000 2.402 429 S HA -0.211 4.263 4.470 0.006 0.000 0.229 429 S C 2.161 176.803 174.600 0.070 0.000 1.021 429 S CA 0.580 58.795 58.200 0.024 0.000 0.974 429 S CB -0.687 62.528 63.200 0.025 0.000 0.800 429 S HN 0.289 nan 8.310 nan 0.000 0.484 430 Y N 2.768 123.013 120.300 -0.091 0.000 2.200 430 Y HA 0.149 4.701 4.550 0.003 0.000 0.290 430 Y C 2.595 178.461 175.900 -0.056 0.000 1.137 430 Y CA 0.493 58.546 58.100 -0.078 0.000 1.163 430 Y CB -1.137 37.251 38.460 -0.121 0.000 0.988 430 Y HN 0.347 nan 8.280 nan 0.000 0.518 431 A N -0.591 122.132 122.820 -0.163 0.000 1.851 431 A HA -0.206 4.117 4.320 0.006 0.000 0.216 431 A C 2.505 180.053 177.584 -0.061 0.000 1.195 431 A CA 2.290 54.215 52.037 -0.187 0.000 0.622 431 A CB -1.338 17.572 19.000 -0.150 0.000 0.831 431 A HN 0.460 nan 8.150 nan 0.000 0.444 432 S N -0.225 115.519 115.700 0.074 0.000 2.374 432 S HA -0.128 4.346 4.470 0.006 0.000 0.227 432 S C 1.226 175.834 174.600 0.014 0.000 1.037 432 S CA 1.309 59.567 58.200 0.097 0.000 1.024 432 S CB -0.377 62.908 63.200 0.142 0.000 0.861 432 S HN 0.733 nan 8.310 nan 0.000 0.456 436 R N 1.157 121.644 120.500 -0.020 0.000 2.082 436 R HA -0.043 4.300 4.340 0.006 0.000 0.228 436 R C 0.760 177.052 176.300 -0.013 0.000 1.140 436 R CA 1.686 57.779 56.100 -0.012 0.000 0.920 436 R CB -0.370 29.929 30.300 -0.002 0.000 0.828 436 R HN 0.655 nan 8.270 nan 0.000 0.430 437 E N 0.000 120.194 120.200 -0.010 0.000 2.725 437 E HA 0.000 4.353 4.350 0.006 0.000 0.291 437 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 437 E CB 0.000 29.704 29.700 0.007 0.000 0.812 437 E HN 0.000 nan 8.360 nan 0.000 0.440