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 2odj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GXFVSDQAEA KGFIEDSSLD LLLRNYYFNR DGKXXXXXRV DWTQGFLTTY DATA SEQUENCE ESGFTQGTVG FGVDAFGYLG LKLDGTXXXX XXXXXXXXXX XXXXXDYSRA DATA SEQUENCE GGAVKVRISK TXLKWGEXQP TAPVFAAGGS RLFPQTATGF QLQSSEFEGL DATA SEQUENCE DLEAGHFTEX XXXXXXXXXX ELYATYAGET AKSADFIGGR YAITDNLSAS DATA SEQUENCE LYGAELEDIY RQYYLNSNYT IPLASDQSLG FDFNIYRTND EGKAKAGDIS DATA SEQUENCE NTTWSLAAAY TLDAHTFTLA YQKVHGDQPF DYIGFGXXXX XXXXXSIFLA DATA SEQUENCE NSVQYSDFNG PGEKSWQARY DLNLASYGVP GLTFXVRYIN GKDIDGTKXS DATA SEQUENCE DNNVGYKNYG YGEDGKHHET NLEAKYVVQS GPAKDLSFRI RQAWHRANAD DATA SEQUENCE QGEGDQNEFR LIVDYPLSIL HHHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 1 G C 0.000 174.906 174.900 0.011 0.000 0.946 1 G CA 0.000 45.122 45.100 0.037 0.000 0.502 4 V N 0.831 120.859 119.914 0.190 0.000 2.638 4 V HA 0.608 4.721 4.120 -0.010 0.000 0.306 4 V C 0.162 176.277 176.094 0.036 0.000 1.052 4 V CA -0.891 61.449 62.300 0.067 0.000 0.885 4 V CB 1.781 33.613 31.823 0.015 0.000 0.999 4 V HN 0.109 nan 8.190 nan 0.000 0.424 5 S N 1.875 117.595 115.700 0.033 0.000 2.641 5 S HA 0.240 4.704 4.470 -0.010 0.000 0.261 5 S C -0.212 174.371 174.600 -0.029 0.000 1.257 5 S CA -0.451 57.775 58.200 0.044 0.000 0.983 5 S CB 0.616 63.891 63.200 0.126 0.000 0.990 5 S HN 0.857 nan 8.310 nan 0.000 0.572 6 D N 0.786 121.180 120.400 -0.010 0.000 2.264 6 D HA 0.105 4.738 4.640 -0.010 0.000 0.250 6 D C -0.285 175.978 176.300 -0.061 0.000 1.113 6 D CA -0.254 53.717 54.000 -0.048 0.000 0.871 6 D CB 1.015 41.800 40.800 -0.024 0.000 1.167 6 D HN 0.335 nan 8.370 nan 0.000 0.447 7 Q N 2.869 122.588 119.800 -0.135 0.000 3.254 7 Q HA 0.332 4.666 4.340 -0.010 0.000 0.315 7 Q C -0.452 175.515 176.000 -0.055 0.000 1.405 7 Q CA -0.056 55.652 55.803 -0.159 0.000 0.966 7 Q CB -0.236 28.350 28.738 -0.253 0.000 1.706 7 Q HN 0.441 nan 8.270 nan 0.000 0.525 8 A N 1.824 124.644 122.820 -0.001 0.000 2.574 8 A HA 0.148 4.462 4.320 -0.010 0.000 0.170 8 A C 0.636 178.244 177.584 0.039 0.000 1.617 8 A CA -0.169 51.876 52.037 0.013 0.000 1.189 8 A CB 0.426 19.424 19.000 -0.003 0.000 1.496 8 A HN 0.479 nan 8.150 nan 0.000 0.505 9 E N 0.786 121.025 120.200 0.064 0.000 2.501 9 E HA 0.399 4.742 4.350 -0.010 0.000 0.200 9 E C 0.488 177.145 176.600 0.096 0.000 1.016 9 E CA 0.145 56.587 56.400 0.069 0.000 0.921 9 E CB 0.707 30.449 29.700 0.070 0.000 1.034 9 E HN 0.517 nan 8.360 nan 0.000 0.468 10 A N 1.856 124.781 122.820 0.174 0.000 2.488 10 A HA 0.052 4.366 4.320 -0.010 0.000 0.249 10 A C 0.793 178.440 177.584 0.105 0.000 1.083 10 A CA 0.068 52.297 52.037 0.320 0.000 0.768 10 A CB 0.296 19.529 19.000 0.387 0.000 1.017 10 A HN 0.064 nan 8.150 nan 0.000 0.496 11 K N 1.816 122.173 120.400 -0.073 0.000 2.372 11 K HA 0.327 4.641 4.320 -0.010 0.000 0.200 11 K C 0.680 177.271 176.600 -0.015 0.000 1.022 11 K CA 0.615 56.844 56.287 -0.096 0.000 1.125 11 K CB 0.189 32.535 32.500 -0.256 0.000 0.855 11 K HN 1.365 nan 8.250 nan 0.000 0.524 12 G N 1.125 109.992 108.800 0.113 0.000 2.690 12 G HA2 -0.279 3.675 3.960 -0.010 0.000 0.686 12 G HA3 -0.279 3.675 3.960 -0.010 0.000 0.686 12 G C 0.061 175.064 174.900 0.172 0.000 1.277 12 G CA -0.556 44.641 45.100 0.162 0.000 0.799 12 G HN 0.130 nan 8.290 nan 0.000 0.613 13 F N 1.281 121.272 119.950 0.068 0.000 2.043 13 F HA -0.165 4.358 4.527 -0.006 0.000 0.297 13 F C 2.750 178.562 175.800 0.019 0.000 1.121 13 F CA 2.479 60.500 58.000 0.035 0.000 1.199 13 F CB -0.089 38.931 39.000 0.035 0.000 0.968 13 F HN 0.435 nan 8.300 nan 0.000 0.478 14 I N 0.091 120.886 120.570 0.375 0.000 2.069 14 I HA -0.257 3.907 4.170 -0.010 0.000 0.237 14 I C 1.007 177.164 176.117 0.066 0.000 1.053 14 I CA 1.560 63.002 61.300 0.236 0.000 1.311 14 I CB -1.544 36.546 38.000 0.149 0.000 1.030 14 I HN 0.230 nan 8.210 nan 0.000 0.398 15 E N 0.232 120.421 120.200 -0.017 0.000 2.171 15 E HA 0.246 4.590 4.350 -0.010 0.000 0.271 15 E C -0.790 175.629 176.600 -0.302 0.000 0.916 15 E CA -0.028 56.301 56.400 -0.118 0.000 0.774 15 E CB 1.434 31.069 29.700 -0.108 0.000 1.128 15 E HN 0.179 nan 8.360 nan 0.000 0.403 16 D N 1.219 121.377 120.400 -0.403 0.000 4.435 16 D HA -0.063 4.571 4.640 -0.010 0.000 0.099 16 D C -1.123 175.034 176.300 -0.237 0.000 0.396 16 D CA 0.132 53.715 54.000 -0.695 0.000 0.574 16 D CB -0.554 39.844 40.800 -0.669 0.000 1.641 16 D HN 0.221 nan 8.370 nan 0.000 0.018 17 S N 0.036 115.624 115.700 -0.187 0.000 2.562 17 S HA 0.693 5.156 4.470 -0.010 0.000 0.275 17 S C -0.149 174.410 174.600 -0.069 0.000 1.281 17 S CA -0.094 57.993 58.200 -0.188 0.000 1.045 17 S CB 1.879 65.054 63.200 -0.043 0.000 0.962 17 S HN 0.100 nan 8.310 nan 0.000 0.503 18 S N 1.312 116.936 115.700 -0.126 0.000 2.541 18 S HA 0.693 5.157 4.470 -0.010 0.000 0.280 18 S C -1.752 172.886 174.600 0.063 0.000 1.112 18 S CA -0.615 57.590 58.200 0.009 0.000 0.925 18 S CB 1.048 64.278 63.200 0.050 0.000 1.067 18 S HN 0.520 nan 8.310 nan 0.000 0.479 19 L N 4.545 125.850 121.223 0.137 0.000 2.446 19 L HA 0.622 4.956 4.340 -0.010 0.000 0.268 19 L C -1.614 175.321 176.870 0.110 0.000 0.975 19 L CA -0.130 54.817 54.840 0.179 0.000 0.848 19 L CB 1.445 43.619 42.059 0.193 0.000 1.225 19 L HN 0.588 nan 8.230 nan 0.000 0.410 20 D N 4.692 125.151 120.400 0.098 0.000 2.342 20 D HA 0.488 5.122 4.640 -0.010 0.000 0.243 20 D C -1.243 175.102 176.300 0.073 0.000 1.019 20 D CA -0.421 53.620 54.000 0.068 0.000 0.864 20 D CB 3.149 43.983 40.800 0.057 0.000 1.315 20 D HN 0.380 nan 8.370 nan 0.000 0.468 21 L N 1.878 123.130 121.223 0.049 0.000 2.349 21 L HA 0.422 4.755 4.340 -0.010 0.000 0.278 21 L C -1.665 175.228 176.870 0.038 0.000 0.996 21 L CA -0.567 54.318 54.840 0.074 0.000 0.825 21 L CB 1.609 43.717 42.059 0.082 0.000 1.243 21 L HN 0.298 nan 8.230 nan 0.000 0.412 22 L N 6.478 127.738 121.223 0.062 0.000 2.287 22 L HA 0.469 4.803 4.340 -0.010 0.000 0.287 22 L C -1.131 175.737 176.870 -0.004 0.000 1.022 22 L CA -0.654 54.192 54.840 0.010 0.000 0.814 22 L CB 1.511 43.575 42.059 0.009 0.000 1.217 22 L HN 0.695 nan 8.230 nan 0.000 0.420 23 L N 5.990 127.190 121.223 -0.038 0.000 2.288 23 L HA 0.396 4.730 4.340 -0.010 0.000 0.283 23 L C 0.056 176.861 176.870 -0.107 0.000 1.072 23 L CA -0.169 54.608 54.840 -0.104 0.000 0.862 23 L CB 0.711 42.765 42.059 -0.008 0.000 1.245 23 L HN 0.513 nan 8.230 nan 0.000 0.432 24 R N 2.540 122.947 120.500 -0.155 0.000 2.246 24 R HA 0.247 4.581 4.340 -0.010 0.000 0.332 24 R C -0.437 175.798 176.300 -0.107 0.000 0.974 24 R CA -0.509 55.519 56.100 -0.119 0.000 0.837 24 R CB 0.735 30.950 30.300 -0.141 0.000 1.145 24 R HN 0.404 nan 8.270 nan 0.000 0.467 25 N N 3.581 122.265 118.700 -0.026 0.000 2.500 25 N HA 0.070 4.804 4.740 -0.010 0.000 0.236 25 N C -1.819 173.833 175.510 0.238 0.000 1.022 25 N CA -0.290 52.804 53.050 0.073 0.000 0.935 25 N CB 0.399 38.960 38.487 0.123 0.000 1.147 25 N HN 0.469 nan 8.380 nan 0.000 0.512 26 Y N 4.034 124.373 120.300 0.065 0.000 2.341 26 Y HA 0.349 4.893 4.550 -0.010 0.000 0.340 26 Y C -1.345 174.764 175.900 0.349 0.000 0.997 26 Y CA -0.940 57.220 58.100 0.100 0.000 1.149 26 Y CB 0.341 38.759 38.460 -0.070 0.000 1.171 26 Y HN 0.461 nan 8.280 nan 0.000 0.494 27 Y N 8.041 128.306 120.300 -0.060 0.000 2.331 27 Y HA 0.478 5.022 4.550 -0.011 0.000 0.334 27 Y C -2.199 173.545 175.900 -0.260 0.000 0.960 27 Y CA -1.895 56.183 58.100 -0.038 0.000 1.130 27 Y CB 0.704 39.093 38.460 -0.117 0.000 1.164 27 Y HN 0.535 nan 8.280 nan 0.000 0.458 28 F N 7.531 126.965 119.950 -0.860 0.000 2.493 28 F HA 0.510 5.031 4.527 -0.010 0.000 0.329 28 F C -1.290 174.080 175.800 -0.716 0.000 1.126 28 F CA -0.731 56.801 58.000 -0.781 0.000 0.937 28 F CB 1.120 39.788 39.000 -0.553 0.000 1.146 28 F HN 0.584 nan 8.300 nan 0.000 0.442 29 N N 5.497 123.480 118.700 -1.195 0.000 2.576 29 N HA 0.242 4.975 4.740 -0.010 0.000 0.269 29 N C -1.523 173.439 175.510 -0.913 0.000 1.058 29 N CA -0.437 52.088 53.050 -0.875 0.000 0.860 29 N CB 1.090 39.300 38.487 -0.462 0.000 1.249 29 N HN 0.730 nan 8.380 nan 0.000 0.525 30 R N 2.080 122.004 120.500 -0.961 0.000 2.407 30 R HA 0.471 4.804 4.340 -0.010 0.000 0.303 30 R C -1.116 175.018 176.300 -0.276 0.000 0.981 30 R CA -0.234 55.511 56.100 -0.590 0.000 0.905 30 R CB 0.751 30.810 30.300 -0.401 0.000 1.099 30 R HN 0.350 nan 8.270 nan 0.000 0.459 31 D N 1.507 121.794 120.400 -0.188 0.000 2.490 31 D HA 0.511 5.145 4.640 -0.010 0.000 0.232 31 D C -0.434 175.818 176.300 -0.079 0.000 1.053 31 D CA -0.422 53.508 54.000 -0.116 0.000 0.914 31 D CB 2.234 42.971 40.800 -0.104 0.000 1.431 31 D HN 0.670 nan 8.370 nan 0.000 0.483 32 G N -0.073 108.697 108.800 -0.052 0.000 3.302 32 G HA2 0.575 4.529 3.960 -0.010 0.000 0.170 32 G HA3 0.575 4.529 3.960 -0.010 0.000 0.170 32 G C -0.768 174.116 174.900 -0.026 0.000 1.119 32 G CA -0.363 44.714 45.100 -0.037 0.000 0.826 32 G HN 0.499 nan 8.290 nan 0.000 0.646 40 V N 1.916 121.812 119.914 -0.031 0.000 2.539 40 V HA 0.579 4.693 4.120 -0.010 0.000 0.292 40 V C -0.441 175.691 176.094 0.064 0.000 1.045 40 V CA -0.488 61.786 62.300 -0.043 0.000 0.945 40 V CB 1.725 33.563 31.823 0.026 0.000 0.993 40 V HN 0.814 nan 8.190 nan 0.000 0.464 41 D N 2.482 122.931 120.400 0.083 0.000 2.668 41 D HA 0.174 4.807 4.640 -0.010 0.000 0.247 41 D C -1.308 175.154 176.300 0.269 0.000 1.268 41 D CA -0.258 53.845 54.000 0.173 0.000 0.842 41 D CB 0.687 41.590 40.800 0.171 0.000 1.399 41 D HN 0.568 nan 8.370 nan 0.000 0.530 42 W N 2.876 124.264 121.300 0.146 0.000 2.335 42 W HA 0.500 5.154 4.660 -0.010 0.000 0.306 42 W C -0.244 176.360 176.519 0.141 0.000 1.216 42 W CA -0.590 56.888 57.345 0.221 0.000 1.237 42 W CB 0.742 30.373 29.460 0.285 0.000 1.243 42 W HN 0.094 nan 8.180 nan 0.000 0.493 43 T N 4.497 119.117 114.554 0.110 0.000 2.903 43 T HA 0.452 4.796 4.350 -0.010 0.000 0.299 43 T C -1.406 173.195 174.700 -0.165 0.000 1.093 43 T CA -0.638 61.419 62.100 -0.071 0.000 1.002 43 T CB 1.807 70.703 68.868 0.045 0.000 1.127 43 T HN 0.339 nan 8.240 nan 0.000 0.488 44 Q N 1.653 121.349 119.800 -0.173 0.000 2.333 44 Q HA 0.685 5.018 4.340 -0.010 0.000 0.265 44 Q C -0.244 175.663 176.000 -0.154 0.000 0.989 44 Q CA -0.335 55.338 55.803 -0.215 0.000 0.842 44 Q CB 1.280 29.878 28.738 -0.233 0.000 1.262 44 Q HN 1.010 nan 8.270 nan 0.000 0.451 45 G N 2.398 111.046 108.800 -0.255 0.000 2.417 45 G HA2 0.672 4.625 3.960 -0.010 0.000 0.334 45 G HA3 0.672 4.625 3.960 -0.010 0.000 0.334 45 G C -1.394 173.284 174.900 -0.370 0.000 1.150 45 G CA -0.538 44.548 45.100 -0.022 0.000 0.923 45 G HN 0.520 nan 8.290 nan 0.000 0.485 46 F N 1.465 121.577 119.950 0.271 0.000 2.676 46 F HA 0.313 4.833 4.527 -0.010 0.000 0.371 46 F C -0.226 175.670 175.800 0.161 0.000 1.141 46 F CA -0.886 57.204 58.000 0.150 0.000 1.133 46 F CB 1.673 40.721 39.000 0.080 0.000 1.376 46 F HN -0.044 nan 8.300 nan 0.000 0.491 47 L N 3.216 124.608 121.223 0.282 0.000 2.278 47 L HA 0.371 4.705 4.340 -0.010 0.000 0.287 47 L C 0.054 177.086 176.870 0.270 0.000 1.072 47 L CA 0.238 55.262 54.840 0.307 0.000 0.819 47 L CB 0.767 42.926 42.059 0.167 0.000 1.176 47 L HN 0.498 nan 8.230 nan 0.000 0.435 48 T N 1.598 116.322 114.554 0.283 0.000 2.842 48 T HA 0.291 4.634 4.350 -0.010 0.000 0.308 48 T C 0.322 175.125 174.700 0.171 0.000 1.041 48 T CA -0.311 61.889 62.100 0.167 0.000 0.964 48 T CB 1.505 70.419 68.868 0.077 0.000 0.972 48 T HN 0.584 nan 8.240 nan 0.000 0.460 49 T N 2.830 117.489 114.554 0.176 0.000 2.855 49 T HA 0.630 4.974 4.350 -0.010 0.000 0.281 49 T C -1.679 173.117 174.700 0.160 0.000 1.007 49 T CA -0.630 61.575 62.100 0.174 0.000 1.009 49 T CB 0.861 69.827 68.868 0.163 0.000 0.983 49 T HN 0.534 nan 8.240 nan 0.000 0.455 50 Y N 3.274 123.576 120.300 0.003 0.000 2.327 50 Y HA 0.602 5.145 4.550 -0.012 0.000 0.325 50 Y C -1.134 174.715 175.900 -0.085 0.000 0.999 50 Y CA -0.959 57.116 58.100 -0.042 0.000 1.195 50 Y CB 1.284 39.706 38.460 -0.064 0.000 1.132 50 Y HN 0.607 nan 8.280 nan 0.000 0.455 51 E N 2.235 121.970 120.200 -0.775 0.000 2.151 51 E HA 0.286 4.630 4.350 -0.010 0.000 0.275 51 E C 0.282 176.212 176.600 -1.118 0.000 0.936 51 E CA -0.201 55.730 56.400 -0.781 0.000 0.777 51 E CB 1.751 31.165 29.700 -0.477 0.000 1.108 51 E HN 0.564 nan 8.360 nan 0.000 0.401 52 S N 1.989 117.029 115.700 -1.099 0.000 2.548 52 S HA 0.318 4.781 4.470 -0.010 0.000 0.215 52 S C 0.984 175.115 174.600 -0.781 0.000 0.976 52 S CA 0.154 57.693 58.200 -1.101 0.000 0.908 52 S CB -0.315 62.029 63.200 -1.427 0.000 0.781 52 S HN 0.826 nan 8.310 nan 0.000 0.519 53 G N 0.622 109.140 108.800 -0.469 0.000 2.755 53 G HA2 -0.093 3.861 3.960 -0.010 0.000 0.686 53 G HA3 -0.093 3.861 3.960 -0.010 0.000 0.686 53 G C -0.808 174.029 174.900 -0.105 0.000 1.427 53 G CA -0.652 44.471 45.100 0.038 0.000 0.873 53 G HN 0.334 nan 8.290 nan 0.000 0.580 54 F N 1.027 121.092 119.950 0.191 0.000 2.421 54 F HA 0.591 5.110 4.527 -0.013 0.000 0.337 54 F C 1.522 177.422 175.800 0.167 0.000 1.105 54 F CA 0.100 58.115 58.000 0.026 0.000 1.049 54 F CB 1.856 40.726 39.000 -0.216 0.000 1.139 54 F HN 0.769 nan 8.300 nan 0.000 0.479 55 T N 0.805 115.580 114.554 0.369 0.000 2.934 55 T HA 0.105 4.448 4.350 -0.010 0.000 0.306 55 T C 0.040 174.898 174.700 0.263 0.000 1.042 55 T CA -0.809 61.479 62.100 0.314 0.000 1.145 55 T CB 0.243 69.308 68.868 0.329 0.000 0.982 55 T HN 0.593 nan 8.240 nan 0.000 0.544 56 Q N 1.500 121.420 119.800 0.200 0.000 2.584 56 Q HA 0.507 4.841 4.340 -0.010 0.000 0.235 56 Q C 0.816 176.889 176.000 0.120 0.000 1.079 56 Q CA 0.117 56.009 55.803 0.148 0.000 0.977 56 Q CB 0.298 29.102 28.738 0.111 0.000 1.293 56 Q HN 1.283 nan 8.270 nan 0.000 0.553 57 G N -0.610 108.239 108.800 0.081 0.000 2.459 57 G HA2 -0.172 3.781 3.960 -0.010 0.000 0.685 57 G HA3 -0.172 3.781 3.960 -0.010 0.000 0.685 57 G C 0.315 175.232 174.900 0.027 0.000 1.303 57 G CA -0.343 44.793 45.100 0.061 0.000 0.907 57 G HN 0.475 nan 8.290 nan 0.000 0.632 58 T N -0.993 113.570 114.554 0.015 0.000 2.680 58 T HA -0.034 4.310 4.350 -0.010 0.000 0.268 58 T C 1.563 176.233 174.700 -0.050 0.000 1.033 58 T CA 2.414 64.505 62.100 -0.015 0.000 1.152 58 T CB -0.323 68.541 68.868 -0.007 0.000 0.859 58 T HN 1.864 nan 8.240 nan 0.000 0.452 59 V N 0.572 120.457 119.914 -0.048 0.000 2.448 59 V HA 0.835 4.949 4.120 -0.010 0.000 0.295 59 V C -0.134 175.856 176.094 -0.172 0.000 1.025 59 V CA -0.600 61.615 62.300 -0.142 0.000 0.859 59 V CB 1.305 33.043 31.823 -0.143 0.000 0.988 59 V HN 0.263 nan 8.190 nan 0.000 0.431 60 G N 4.819 113.495 108.800 -0.207 0.000 2.410 60 G HA2 0.726 4.680 3.960 -0.010 0.000 0.330 60 G HA3 0.726 4.680 3.960 -0.010 0.000 0.330 60 G C -1.519 173.329 174.900 -0.087 0.000 1.142 60 G CA -0.573 44.537 45.100 0.017 0.000 0.902 60 G HN 0.639 nan 8.290 nan 0.000 0.491 61 F N -0.509 119.642 119.950 0.335 0.000 2.563 61 F HA 0.807 5.332 4.527 -0.003 0.000 0.316 61 F C 0.690 176.491 175.800 0.003 0.000 1.076 61 F CA -0.048 58.065 58.000 0.188 0.000 0.921 61 F CB 2.813 41.901 39.000 0.145 0.000 1.209 61 F HN 0.858 nan 8.300 nan 0.000 0.462 62 G N 0.306 109.145 108.800 0.065 0.000 2.554 62 G HA2 0.635 4.589 3.960 -0.010 0.000 0.306 62 G HA3 0.635 4.589 3.960 -0.010 0.000 0.306 62 G C -2.324 172.542 174.900 -0.057 0.000 1.320 62 G CA -0.687 44.310 45.100 -0.171 0.000 0.800 62 G HN 0.578 nan 8.290 nan 0.000 0.481 63 V N 0.009 119.812 119.914 -0.185 0.000 3.120 63 V HA 0.664 4.777 4.120 -0.010 0.000 0.303 63 V C -1.641 174.350 176.094 -0.172 0.000 1.238 63 V CA -0.806 61.462 62.300 -0.053 0.000 1.008 63 V CB 2.517 34.445 31.823 0.175 0.000 1.064 63 V HN 0.779 nan 8.190 nan 0.000 0.434 64 D N 1.249 121.607 120.400 -0.070 0.000 2.601 64 D HA 0.914 5.548 4.640 -0.010 0.000 0.230 64 D C -0.571 175.753 176.300 0.040 0.000 1.106 64 D CA -0.004 53.955 54.000 -0.068 0.000 0.873 64 D CB 2.284 43.068 40.800 -0.028 0.000 1.515 64 D HN 0.997 nan 8.370 nan 0.000 0.468 65 A N 0.606 123.480 122.820 0.090 0.000 2.612 65 A HA 0.792 5.106 4.320 -0.010 0.000 0.293 65 A C -1.785 175.840 177.584 0.068 0.000 1.075 65 A CA -0.847 51.209 52.037 0.033 0.000 0.680 65 A CB 1.135 20.134 19.000 -0.001 0.000 1.279 65 A HN 0.499 nan 8.150 nan 0.000 0.411 66 F N -1.205 118.632 119.950 -0.188 0.000 2.645 66 F HA 0.886 5.407 4.527 -0.010 0.000 0.310 66 F C -0.084 175.462 175.800 -0.424 0.000 1.102 66 F CA -0.637 57.186 58.000 -0.295 0.000 0.952 66 F CB 1.575 40.293 39.000 -0.471 0.000 1.326 66 F HN 1.109 nan 8.300 nan 0.000 0.456 67 G N 1.498 110.077 108.800 -0.368 0.000 2.575 67 G HA2 0.462 4.415 3.960 -0.010 0.000 0.279 67 G HA3 0.462 4.415 3.960 -0.010 0.000 0.279 67 G C -2.276 172.554 174.900 -0.116 0.000 1.460 67 G CA -0.617 44.243 45.100 -0.401 0.000 1.214 67 G HN 0.743 nan 8.290 nan 0.000 0.582 68 Y N 1.918 122.096 120.300 -0.204 0.000 2.328 68 Y HA 0.601 5.145 4.550 -0.009 0.000 0.337 68 Y C -0.115 175.394 175.900 -0.651 0.000 1.008 68 Y CA -1.329 56.449 58.100 -0.537 0.000 1.129 68 Y CB 2.465 40.379 38.460 -0.909 0.000 1.185 68 Y HN 0.430 nan 8.280 nan 0.000 0.476 69 L N 3.504 124.586 121.223 -0.235 0.000 2.406 69 L HA 0.769 5.103 4.340 -0.010 0.000 0.272 69 L C -0.446 176.681 176.870 0.427 0.000 0.980 69 L CA -0.267 54.580 54.840 0.012 0.000 0.831 69 L CB 1.487 43.606 42.059 0.100 0.000 1.253 69 L HN 0.638 nan 8.230 nan 0.000 0.406 70 G N 5.280 114.385 108.800 0.508 0.000 2.388 70 G HA2 0.643 4.596 3.960 -0.010 0.000 0.330 70 G HA3 0.643 4.596 3.960 -0.010 0.000 0.330 70 G C -1.302 173.816 174.900 0.363 0.000 1.142 70 G CA -0.568 44.925 45.100 0.655 0.000 0.908 70 G HN 0.607 nan 8.290 nan 0.000 0.473 71 L N 2.041 123.420 121.223 0.260 0.000 2.492 71 L HA 0.305 4.639 4.340 -0.010 0.000 0.258 71 L C -0.019 176.885 176.870 0.056 0.000 1.028 71 L CA -0.698 54.239 54.840 0.163 0.000 0.900 71 L CB 1.679 43.858 42.059 0.200 0.000 1.191 71 L HN 0.432 nan 8.230 nan 0.000 0.459 72 K N 2.731 123.172 120.400 0.068 0.000 2.395 72 K HA 0.130 4.443 4.320 -0.010 0.000 0.283 72 K C 0.910 177.504 176.600 -0.010 0.000 1.068 72 K CA 0.126 56.435 56.287 0.037 0.000 1.039 72 K CB 0.694 33.240 32.500 0.077 0.000 0.924 72 K HN 0.568 nan 8.250 nan 0.000 0.468 73 L N 1.832 122.989 121.223 -0.111 0.000 2.558 73 L HA 0.128 4.462 4.340 -0.010 0.000 0.225 73 L C 0.092 177.011 176.870 0.082 0.000 1.128 73 L CA -0.091 54.649 54.840 -0.167 0.000 0.868 73 L CB -0.314 41.317 42.059 -0.713 0.000 1.006 73 L HN 0.740 nan 8.230 nan 0.000 0.454 74 D N -1.042 119.465 120.400 0.177 0.000 3.008 74 D HA 0.409 5.043 4.640 -0.010 0.000 0.264 74 D C -0.654 175.792 176.300 0.242 0.000 1.035 74 D CA 0.591 54.736 54.000 0.242 0.000 0.749 74 D CB 0.444 41.459 40.800 0.357 0.000 2.193 74 D HN 0.144 nan 8.370 nan 0.000 0.466 75 G N 0.283 109.186 108.800 0.172 0.000 2.576 75 G HA2 0.581 4.534 3.960 -0.010 0.000 0.686 75 G HA3 0.581 4.534 3.960 -0.010 0.000 0.686 75 G C -0.489 174.470 174.900 0.098 0.000 1.242 75 G CA 0.208 45.392 45.100 0.139 0.000 0.819 75 G HN 1.437 nan 8.290 nan 0.000 0.655 97 Y N 2.769 123.148 120.300 0.131 0.000 2.402 97 Y HA 0.449 4.993 4.550 -0.010 0.000 0.333 97 Y C 0.019 175.971 175.900 0.087 0.000 1.076 97 Y CA 0.360 58.544 58.100 0.139 0.000 1.299 97 Y CB 0.737 39.339 38.460 0.236 0.000 1.197 97 Y HN 0.116 nan 8.280 nan 0.000 0.517 98 S N 6.652 122.002 115.700 -0.584 0.000 2.569 98 S HA 0.792 5.256 4.470 -0.010 0.000 0.280 98 S C -1.245 172.926 174.600 -0.715 0.000 1.111 98 S CA -1.129 56.718 58.200 -0.588 0.000 0.887 98 S CB 2.560 65.590 63.200 -0.283 0.000 1.095 98 S HN 0.838 nan 8.310 nan 0.000 0.476 99 R N 0.107 120.285 120.500 -0.536 0.000 2.563 99 R HA 0.669 5.003 4.340 -0.010 0.000 0.262 99 R C -1.832 174.198 176.300 -0.450 0.000 1.128 99 R CA -0.163 55.720 56.100 -0.362 0.000 0.969 99 R CB 1.757 31.951 30.300 -0.177 0.000 1.251 99 R HN 1.194 nan 8.270 nan 0.000 0.442 100 A N 1.854 124.336 122.820 -0.563 0.000 2.475 100 A HA 0.952 5.266 4.320 -0.010 0.000 0.301 100 A C -0.852 176.134 177.584 -0.996 0.000 1.059 100 A CA -0.204 51.251 52.037 -0.970 0.000 0.710 100 A CB 2.065 20.705 19.000 -0.601 0.000 1.288 100 A HN 0.904 nan 8.150 nan 0.000 0.408 101 G N -1.111 106.813 108.800 -1.460 0.000 2.489 101 G HA2 0.856 4.810 3.960 -0.010 0.000 0.305 101 G HA3 0.856 4.810 3.960 -0.010 0.000 0.305 101 G C -0.339 174.238 174.900 -0.539 0.000 1.311 101 G CA 0.307 44.984 45.100 -0.704 0.000 0.813 101 G HN 2.195 nan 8.290 nan 0.000 0.480 102 G N -1.976 106.728 108.800 -0.160 0.000 2.348 102 G HA2 0.895 4.849 3.960 -0.010 0.000 0.296 102 G HA3 0.895 4.849 3.960 -0.010 0.000 0.296 102 G C -0.926 173.937 174.900 -0.063 0.000 1.258 102 G CA 0.957 46.022 45.100 -0.058 0.000 0.868 102 G HN 2.360 nan 8.290 nan 0.000 0.488 103 A N -2.040 120.747 122.820 -0.056 0.000 2.515 103 A HA 0.768 5.082 4.320 -0.010 0.000 0.292 103 A C -1.514 176.042 177.584 -0.046 0.000 1.065 103 A CA -0.063 51.923 52.037 -0.085 0.000 0.641 103 A CB 0.812 19.785 19.000 -0.045 0.000 1.306 103 A HN 1.770 nan 8.150 nan 0.000 0.441 104 V N 1.538 121.430 119.914 -0.038 0.000 2.532 104 V HA 0.644 4.758 4.120 -0.010 0.000 0.295 104 V C -0.049 176.130 176.094 0.141 0.000 1.041 104 V CA -0.319 62.015 62.300 0.057 0.000 0.926 104 V CB 1.481 33.360 31.823 0.093 0.000 0.992 104 V HN 0.977 nan 8.190 nan 0.000 0.457 105 K N 2.788 123.269 120.400 0.136 0.000 2.468 105 K HA 0.860 5.174 4.320 -0.010 0.000 0.252 105 K C -1.946 174.812 176.600 0.262 0.000 0.932 105 K CA -0.731 55.671 56.287 0.191 0.000 0.794 105 K CB 2.407 34.996 32.500 0.148 0.000 1.241 105 K HN 0.320 nan 8.250 nan 0.000 0.428 106 V N 2.177 122.260 119.914 0.282 0.000 2.735 106 V HA 0.578 4.692 4.120 -0.010 0.000 0.310 106 V C -0.732 175.422 176.094 0.099 0.000 1.061 106 V CA -0.891 61.467 62.300 0.097 0.000 0.913 106 V CB 1.767 33.583 31.823 -0.011 0.000 1.005 106 V HN 0.886 nan 8.190 nan 0.000 0.428 107 R N 3.827 124.278 120.500 -0.081 0.000 2.515 107 R HA 0.662 4.996 4.340 -0.010 0.000 0.291 107 R C -1.917 174.219 176.300 -0.273 0.000 1.046 107 R CA -0.522 55.409 56.100 -0.282 0.000 0.914 107 R CB 1.494 31.294 30.300 -0.834 0.000 1.191 107 R HN 0.768 nan 8.270 nan 0.000 0.435 108 I N 4.332 124.784 120.570 -0.195 0.000 2.390 108 I HA 0.199 4.363 4.170 -0.010 0.000 0.283 108 I C 0.523 176.552 176.117 -0.146 0.000 1.016 108 I CA -0.142 61.066 61.300 -0.154 0.000 1.151 108 I CB 1.489 39.423 38.000 -0.109 0.000 1.293 108 I HN 1.030 nan 8.210 nan 0.000 0.458 109 S N 4.824 120.435 115.700 -0.150 0.000 4.120 109 S HA -0.232 4.232 4.470 -0.010 0.000 0.625 109 S C 1.056 175.565 174.600 -0.152 0.000 1.925 109 S CA 1.328 59.448 58.200 -0.134 0.000 4.213 109 S CB -0.359 62.768 63.200 -0.122 0.000 0.206 109 S HN 0.735 nan 8.310 nan 0.000 0.523 110 K N 1.680 121.999 120.400 -0.136 0.000 2.358 110 K HA 0.249 4.563 4.320 -0.010 0.000 0.197 110 K C 0.456 177.002 176.600 -0.090 0.000 1.025 110 K CA 0.342 56.561 56.287 -0.114 0.000 1.104 110 K CB 0.701 33.140 32.500 -0.102 0.000 0.855 110 K HN 0.550 nan 8.250 nan 0.000 0.531 114 K N 3.845 124.365 120.400 0.199 0.000 2.545 114 K HA 0.462 4.775 4.320 -0.010 0.000 0.252 114 K C -2.280 174.480 176.600 0.267 0.000 0.948 114 K CA -0.347 56.063 56.287 0.206 0.000 0.827 114 K CB 1.866 34.457 32.500 0.152 0.000 1.128 114 K HN 0.705 nan 8.250 nan 0.000 0.429 115 W N 4.141 125.434 121.300 -0.012 0.000 2.543 115 W HA 0.509 5.160 4.660 -0.015 0.000 0.318 115 W C -0.195 176.247 176.519 -0.129 0.000 1.002 115 W CA -0.339 56.920 57.345 -0.143 0.000 1.302 115 W CB 0.573 29.893 29.460 -0.234 0.000 1.299 115 W HN 0.799 nan 8.180 nan 0.000 0.424 116 G N 3.616 112.323 108.800 -0.155 0.000 2.198 116 G HA2 0.055 4.009 3.960 -0.010 0.000 0.057 116 G HA3 0.055 4.009 3.960 -0.010 0.000 0.057 116 G C -0.811 174.017 174.900 -0.121 0.000 0.803 116 G CA -0.501 44.435 45.100 -0.274 0.000 1.140 116 G HN 0.375 nan 8.290 nan 0.000 0.405 120 P HA 0.318 nan 4.420 nan 0.000 0.276 120 P C -1.149 176.126 177.300 -0.042 0.000 1.244 120 P CA -0.114 62.842 63.100 -0.241 0.000 0.801 120 P CB 0.915 32.319 31.700 -0.493 0.000 1.006 121 T N -1.557 113.006 114.554 0.015 0.000 3.298 121 T HA 0.715 5.058 4.350 -0.010 0.000 0.318 121 T C -0.827 173.875 174.700 0.003 0.000 1.165 121 T CA -0.678 61.459 62.100 0.062 0.000 1.557 121 T CB -0.249 68.639 68.868 0.033 0.000 0.898 121 T HN 0.462 nan 8.240 nan 0.000 0.585 122 A N 2.993 125.834 122.820 0.036 0.000 2.486 122 A HA 0.852 5.165 4.320 -0.010 0.000 0.300 122 A C -2.520 174.842 177.584 -0.370 0.000 1.048 122 A CA -1.971 49.889 52.037 -0.294 0.000 0.696 122 A CB 1.608 20.391 19.000 -0.362 0.000 1.278 122 A HN 0.296 nan 8.150 nan 0.000 0.405 123 P HA -0.116 nan 4.420 nan 0.000 0.224 123 P C 1.028 178.170 177.300 -0.263 0.000 1.142 123 P CA 1.037 63.625 63.100 -0.854 0.000 0.778 123 P CB 0.190 30.837 31.700 -1.755 0.000 0.764 124 V N -2.703 116.961 119.914 -0.418 0.000 3.406 124 V HA 0.042 4.156 4.120 -0.010 0.000 0.263 124 V C 0.619 176.338 176.094 -0.624 0.000 1.172 124 V CA 0.810 62.836 62.300 -0.458 0.000 1.140 124 V CB -0.761 30.644 31.823 -0.696 0.000 0.784 124 V HN -0.052 nan 8.190 nan 0.000 0.467 125 F N 0.084 120.036 119.950 0.002 0.000 2.508 125 F HA 0.760 5.281 4.527 -0.010 0.000 0.325 125 F C 0.651 176.411 175.800 -0.067 0.000 1.090 125 F CA -1.167 56.822 58.000 -0.019 0.000 0.945 125 F CB 0.912 40.007 39.000 0.159 0.000 1.156 125 F HN -0.087 nan 8.300 nan 0.000 0.463 126 A N 1.197 124.012 122.820 -0.009 0.000 2.613 126 A HA 0.329 4.643 4.320 -0.010 0.000 0.230 126 A C 1.015 178.559 177.584 -0.067 0.000 1.051 126 A CA 0.643 52.566 52.037 -0.192 0.000 0.754 126 A CB -0.212 18.806 19.000 0.030 0.000 0.979 126 A HN 1.113 nan 8.150 nan 0.000 0.510 127 A N 1.706 124.390 122.820 -0.227 0.000 2.014 127 A HA 0.453 4.767 4.320 -0.010 0.000 0.210 127 A C 2.241 179.771 177.584 -0.090 0.000 1.188 127 A CA 1.395 53.341 52.037 -0.152 0.000 0.731 127 A CB -1.093 17.674 19.000 -0.389 0.000 0.858 127 A HN 2.745 nan 8.150 nan 0.000 0.464 128 G N -0.485 108.249 108.800 -0.110 0.000 4.230 128 G HA2 -0.109 3.845 3.960 -0.010 0.000 0.340 128 G HA3 -0.109 3.845 3.960 -0.010 0.000 0.340 128 G C 1.908 176.749 174.900 -0.100 0.000 1.315 128 G CA 2.023 47.072 45.100 -0.085 0.000 1.033 128 G HN 2.121 nan 8.290 nan 0.000 0.741 129 G N -1.005 107.743 108.800 -0.087 0.000 2.186 129 G HA2 0.093 4.047 3.960 -0.010 0.000 0.266 129 G HA3 0.093 4.047 3.960 -0.010 0.000 0.266 129 G C 0.560 175.403 174.900 -0.094 0.000 0.982 129 G CA 1.939 46.990 45.100 -0.080 0.000 0.670 129 G HN 2.379 nan 8.290 nan 0.000 0.533 130 S N -1.418 114.209 115.700 -0.122 0.000 2.561 130 S HA 0.698 5.162 4.470 -0.010 0.000 0.292 130 S C -0.159 174.311 174.600 -0.217 0.000 1.107 130 S CA 0.148 58.262 58.200 -0.143 0.000 0.969 130 S CB 0.708 63.870 63.200 -0.064 0.000 1.150 130 S HN 0.910 nan 8.310 nan 0.000 0.451 131 R N 2.147 122.388 120.500 -0.432 0.000 3.616 131 R HA 0.394 4.728 4.340 -0.010 0.000 0.259 131 R C 0.001 175.629 176.300 -1.121 0.000 0.945 131 R CA -0.850 54.849 56.100 -0.668 0.000 0.783 131 R CB -0.159 29.899 30.300 -0.403 0.000 1.716 131 R HN 0.382 nan 8.270 nan 0.000 0.411 132 L N -0.015 120.586 121.223 -1.037 0.000 2.187 132 L HA 0.441 4.775 4.340 -0.010 0.000 0.197 132 L C -0.164 176.181 176.870 -0.875 0.000 1.090 132 L CA 1.117 55.278 54.840 -1.131 0.000 0.781 132 L CB 0.367 41.657 42.059 -1.282 0.000 0.956 132 L HN 0.302 nan 8.230 nan 0.000 0.463 133 F N 0.143 119.884 119.950 -0.347 0.000 2.469 133 F HA 0.409 4.930 4.527 -0.010 0.000 0.332 133 F C -1.939 173.628 175.800 -0.388 0.000 1.103 133 F CA -2.544 55.181 58.000 -0.458 0.000 0.979 133 F CB 0.682 39.520 39.000 -0.271 0.000 1.137 133 F HN -0.075 nan 8.300 nan 0.000 0.463 134 P HA -0.039 nan 4.420 nan 0.000 0.272 134 P C -1.276 175.975 177.300 -0.081 0.000 1.243 134 P CA -0.341 62.648 63.100 -0.186 0.000 0.803 134 P CB 0.395 31.971 31.700 -0.205 0.000 0.974 135 Q N -0.035 119.710 119.800 -0.092 0.000 2.322 135 Q HA 0.476 4.810 4.340 -0.010 0.000 0.265 135 Q C -1.048 174.747 176.000 -0.342 0.000 0.985 135 Q CA -0.645 55.100 55.803 -0.097 0.000 0.849 135 Q CB 1.177 29.948 28.738 0.055 0.000 1.274 135 Q HN 0.482 nan 8.270 nan 0.000 0.449 136 T N -0.074 114.251 114.554 -0.382 0.000 2.945 136 T HA 0.884 5.228 4.350 -0.010 0.000 0.286 136 T C -0.298 173.961 174.700 -0.735 0.000 1.025 136 T CA -0.422 61.345 62.100 -0.556 0.000 1.039 136 T CB 1.769 70.380 68.868 -0.429 0.000 1.068 136 T HN 0.796 nan 8.240 nan 0.000 0.497 137 A N 0.795 123.102 122.820 -0.855 0.000 2.437 137 A HA 0.863 5.177 4.320 -0.010 0.000 0.288 137 A C -0.355 176.907 177.584 -0.537 0.000 1.201 137 A CA -0.993 50.513 52.037 -0.884 0.000 0.795 137 A CB 1.312 19.325 19.000 -1.646 0.000 1.359 137 A HN 0.866 nan 8.150 nan 0.000 0.435 138 T N 0.208 114.594 114.554 -0.280 0.000 2.930 138 T HA 0.692 5.035 4.350 -0.010 0.000 0.313 138 T C -0.054 174.772 174.700 0.210 0.000 1.019 138 T CA 0.234 62.306 62.100 -0.046 0.000 1.004 138 T CB 0.937 69.799 68.868 -0.010 0.000 0.987 138 T HN 1.954 nan 8.240 nan 0.000 0.456 139 G N 2.026 110.995 108.800 0.283 0.000 2.333 139 G HA2 0.412 4.366 3.960 -0.010 0.000 0.288 139 G HA3 0.412 4.366 3.960 -0.010 0.000 0.288 139 G C -1.337 173.778 174.900 0.358 0.000 1.286 139 G CA -0.998 44.325 45.100 0.371 0.000 0.865 139 G HN 0.428 nan 8.290 nan 0.000 0.506 140 F N 0.340 120.424 119.950 0.224 0.000 2.472 140 F HA 0.600 5.120 4.527 -0.012 0.000 0.312 140 F C 1.029 176.872 175.800 0.071 0.000 1.256 140 F CA 1.311 59.374 58.000 0.106 0.000 1.275 140 F CB 0.882 39.827 39.000 -0.092 0.000 1.228 140 F HN 0.558 nan 8.300 nan 0.000 0.567 141 Q N 2.000 121.953 119.800 0.255 0.000 3.115 141 Q HA 0.270 4.604 4.340 -0.010 0.000 0.195 141 Q C -2.229 173.827 176.000 0.094 0.000 0.832 141 Q CA -0.391 55.487 55.803 0.124 0.000 1.287 141 Q CB 0.322 29.206 28.738 0.244 0.000 1.605 141 Q HN 0.593 nan 8.270 nan 0.000 0.620 142 L N 1.990 123.227 121.223 0.023 0.000 2.456 142 L HA 0.609 4.943 4.340 -0.010 0.000 0.257 142 L C -0.814 176.073 176.870 0.028 0.000 1.162 142 L CA 0.556 55.411 54.840 0.025 0.000 0.808 142 L CB 1.482 43.535 42.059 -0.010 0.000 1.136 142 L HN 0.738 nan 8.230 nan 0.000 0.466 143 Q N 1.692 121.515 119.800 0.040 0.000 2.364 143 Q HA 0.330 4.664 4.340 -0.010 0.000 0.257 143 Q C -1.665 174.405 176.000 0.117 0.000 0.956 143 Q CA -0.385 55.465 55.803 0.078 0.000 0.924 143 Q CB 2.079 30.807 28.738 -0.016 0.000 1.413 143 Q HN 0.704 nan 8.270 nan 0.000 0.418 144 S N -0.013 115.800 115.700 0.189 0.000 2.648 144 S HA 0.740 5.203 4.470 -0.010 0.000 0.305 144 S C -0.247 174.435 174.600 0.136 0.000 1.094 144 S CA -0.221 58.048 58.200 0.115 0.000 0.983 144 S CB 1.371 64.611 63.200 0.067 0.000 1.101 144 S HN 0.534 nan 8.310 nan 0.000 0.514 145 S N 1.331 117.046 115.700 0.025 0.000 2.865 145 S HA 0.114 4.578 4.470 -0.010 0.000 0.229 145 S C 0.262 174.806 174.600 -0.094 0.000 0.759 145 S CA -0.398 57.797 58.200 -0.008 0.000 1.142 145 S CB 0.169 63.378 63.200 0.015 0.000 1.380 145 S HN 0.635 nan 8.310 nan 0.000 0.525 146 E N 1.042 121.113 120.200 -0.215 0.000 2.204 146 E HA 0.082 4.426 4.350 -0.010 0.000 0.195 146 E C -0.341 175.895 176.600 -0.606 0.000 0.990 146 E CA 1.162 57.280 56.400 -0.469 0.000 0.821 146 E CB 0.065 29.341 29.700 -0.708 0.000 0.750 146 E HN 0.507 nan 8.360 nan 0.000 0.477 147 F N -0.025 119.900 119.950 -0.041 0.000 2.469 147 F HA 0.283 4.804 4.527 -0.009 0.000 0.332 147 F C 1.491 177.268 175.800 -0.039 0.000 1.103 147 F CA -1.009 56.961 58.000 -0.050 0.000 0.979 147 F CB 1.215 40.164 39.000 -0.085 0.000 1.137 147 F HN -0.190 nan 8.300 nan 0.000 0.463 148 E N 2.324 122.623 120.200 0.164 0.000 2.094 148 E HA -0.273 4.071 4.350 -0.010 0.000 0.232 148 E C 1.972 178.631 176.600 0.098 0.000 1.055 148 E CA 2.193 58.653 56.400 0.101 0.000 0.923 148 E CB -0.358 29.399 29.700 0.095 0.000 0.815 148 E HN 0.930 nan 8.360 nan 0.000 0.502 149 G N 0.441 109.324 108.800 0.138 0.000 2.848 149 G HA2 0.118 4.072 3.960 -0.010 0.000 0.208 149 G HA3 0.118 4.072 3.960 -0.010 0.000 0.208 149 G C 0.355 175.381 174.900 0.210 0.000 1.152 149 G CA 0.282 45.495 45.100 0.189 0.000 0.789 149 G HN 0.113 nan 8.290 nan 0.000 0.531 150 L N -2.399 118.884 121.223 0.101 0.000 2.331 150 L HA 0.790 5.124 4.340 -0.010 0.000 0.275 150 L C -1.520 175.339 176.870 -0.018 0.000 1.022 150 L CA -1.631 53.232 54.840 0.039 0.000 0.812 150 L CB 1.865 43.876 42.059 -0.079 0.000 1.257 150 L HN -0.290 nan 8.230 nan 0.000 0.435 151 D N 3.363 123.711 120.400 -0.086 0.000 2.542 151 D HA 0.525 5.159 4.640 -0.010 0.000 0.252 151 D C -0.880 175.442 176.300 0.036 0.000 1.222 151 D CA 0.021 53.886 54.000 -0.224 0.000 0.895 151 D CB 2.237 42.466 40.800 -0.952 0.000 1.207 151 D HN 0.556 nan 8.370 nan 0.000 0.558 152 L N 1.444 122.784 121.223 0.196 0.000 2.334 152 L HA 0.542 4.875 4.340 -0.010 0.000 0.275 152 L C 0.303 177.381 176.870 0.348 0.000 1.036 152 L CA -0.506 54.458 54.840 0.206 0.000 0.807 152 L CB 1.986 44.113 42.059 0.112 0.000 1.231 152 L HN 0.287 nan 8.230 nan 0.000 0.438 153 E N 1.580 121.940 120.200 0.267 0.000 2.413 153 E HA 0.832 5.176 4.350 -0.010 0.000 0.277 153 E C -1.955 174.754 176.600 0.183 0.000 0.958 153 E CA -0.759 55.810 56.400 0.282 0.000 0.779 153 E CB 2.722 32.695 29.700 0.454 0.000 1.278 153 E HN 0.659 nan 8.360 nan 0.000 0.456 154 A N 1.185 124.012 122.820 0.011 0.000 2.594 154 A HA 0.768 5.082 4.320 -0.010 0.000 0.296 154 A C -0.967 176.107 177.584 -0.849 0.000 1.056 154 A CA 0.004 51.778 52.037 -0.438 0.000 0.693 154 A CB 1.653 20.511 19.000 -0.238 0.000 1.278 154 A HN 0.734 nan 8.150 nan 0.000 0.408 155 G N -0.412 107.429 108.800 -1.597 0.000 2.623 155 G HA2 0.613 4.567 3.960 -0.010 0.000 0.290 155 G HA3 0.613 4.567 3.960 -0.010 0.000 0.290 155 G C -1.655 172.795 174.900 -0.750 0.000 1.437 155 G CA -0.190 44.252 45.100 -1.098 0.000 0.798 155 G HN 1.466 nan 8.290 nan 0.000 0.488 156 H N -0.076 118.653 119.070 -0.568 0.000 3.172 156 H HA 0.598 5.149 4.556 -0.009 0.000 0.322 156 H C -1.527 173.736 175.328 -0.109 0.000 1.003 156 H CA -0.801 55.090 56.048 -0.261 0.000 1.466 156 H CB 0.882 30.601 29.762 -0.071 0.000 1.673 156 H HN 0.228 nan 8.280 nan 0.000 0.512 157 F N 2.737 123.017 119.950 0.550 0.000 2.458 157 F HA 0.362 4.882 4.527 -0.011 0.000 0.336 157 F C 0.654 176.700 175.800 0.409 0.000 1.114 157 F CA -0.665 57.565 58.000 0.383 0.000 0.987 157 F CB 2.046 41.174 39.000 0.213 0.000 1.130 157 F HN 0.333 nan 8.300 nan 0.000 0.458 158 T N 2.589 117.444 114.554 0.502 0.000 2.925 158 T HA 0.314 4.658 4.350 -0.010 0.000 0.285 158 T C -0.002 174.847 174.700 0.247 0.000 1.021 158 T CA -0.696 61.620 62.100 0.360 0.000 1.042 158 T CB 0.693 69.744 68.868 0.305 0.000 1.037 158 T HN 0.735 nan 8.240 nan 0.000 0.481 172 L N 3.805 125.110 121.223 0.137 0.000 2.325 172 L HA 0.650 4.984 4.340 -0.010 0.000 0.281 172 L C -1.050 175.797 176.870 -0.039 0.000 1.004 172 L CA -0.962 53.858 54.840 -0.032 0.000 0.823 172 L CB 0.563 42.681 42.059 0.099 0.000 1.236 172 L HN 0.585 nan 8.230 nan 0.000 0.415 173 Y N 1.485 121.770 120.300 -0.025 0.000 2.655 173 Y HA 0.770 5.314 4.550 -0.010 0.000 0.336 173 Y C -0.427 175.403 175.900 -0.116 0.000 1.154 173 Y CA -1.672 56.383 58.100 -0.074 0.000 1.055 173 Y CB 1.384 39.798 38.460 -0.076 0.000 1.295 173 Y HN 0.419 nan 8.280 nan 0.000 0.465 174 A N 1.258 124.138 122.820 0.100 0.000 2.527 174 A HA 0.335 4.648 4.320 -0.010 0.000 0.313 174 A C 1.385 179.004 177.584 0.059 0.000 1.410 174 A CA 0.225 52.293 52.037 0.052 0.000 1.060 174 A CB -0.479 18.560 19.000 0.064 0.000 1.137 174 A HN 1.058 nan 8.150 nan 0.000 0.542 175 T N 1.696 116.244 114.554 -0.010 0.000 2.755 175 T HA -0.293 4.051 4.350 -0.010 0.000 0.266 175 T C 1.244 175.740 174.700 -0.340 0.000 1.041 175 T CA 2.821 64.833 62.100 -0.147 0.000 1.147 175 T CB -0.481 68.094 68.868 -0.488 0.000 0.847 175 T HN 0.671 nan 8.240 nan 0.000 0.478 176 Y N 0.072 120.284 120.300 -0.146 0.000 2.396 176 Y HA 0.533 5.077 4.550 -0.010 0.000 0.292 176 Y C 2.768 178.647 175.900 -0.035 0.000 1.128 176 Y CA 0.269 58.347 58.100 -0.036 0.000 1.194 176 Y CB -0.533 37.913 38.460 -0.023 0.000 1.124 176 Y HN 0.262 nan 8.280 nan 0.000 0.543 177 A N -0.111 122.649 122.820 -0.100 0.000 1.940 177 A HA 0.056 4.370 4.320 -0.010 0.000 0.219 177 A C 2.285 179.690 177.584 -0.300 0.000 1.176 177 A CA 2.033 53.645 52.037 -0.708 0.000 0.631 177 A CB -1.303 17.222 19.000 -0.791 0.000 0.814 177 A HN 0.710 nan 8.150 nan 0.000 0.446 178 G N -1.474 107.227 108.800 -0.165 0.000 2.268 178 G HA2 -0.274 3.680 3.960 -0.010 0.000 0.240 178 G HA3 -0.274 3.680 3.960 -0.010 0.000 0.240 178 G C 0.253 175.079 174.900 -0.123 0.000 1.010 178 G CA 0.671 45.680 45.100 -0.152 0.000 0.618 178 G HN 0.703 nan 8.290 nan 0.000 0.516 179 E N 1.095 121.225 120.200 -0.116 0.000 2.418 179 E HA 0.568 4.912 4.350 -0.010 0.000 0.261 179 E C 0.523 177.128 176.600 0.009 0.000 1.070 179 E CA 0.642 57.003 56.400 -0.065 0.000 0.931 179 E CB 0.548 30.200 29.700 -0.081 0.000 0.954 179 E HN 0.153 nan 8.360 nan 0.000 0.439 180 T N 1.229 115.797 114.554 0.023 0.000 2.902 180 T HA 0.741 5.085 4.350 -0.010 0.000 0.283 180 T C -1.142 173.584 174.700 0.043 0.000 1.009 180 T CA -0.154 61.993 62.100 0.079 0.000 1.051 180 T CB 0.839 69.752 68.868 0.075 0.000 0.999 180 T HN 0.487 nan 8.240 nan 0.000 0.474 181 A N 2.502 125.353 122.820 0.051 0.000 2.475 181 A HA 0.634 4.948 4.320 -0.010 0.000 0.301 181 A C 0.132 177.750 177.584 0.057 0.000 1.059 181 A CA -0.870 51.180 52.037 0.021 0.000 0.710 181 A CB 1.180 20.157 19.000 -0.037 0.000 1.288 181 A HN 0.867 nan 8.150 nan 0.000 0.408 182 K N 0.328 120.763 120.400 0.059 0.000 2.675 182 K HA 0.490 4.804 4.320 -0.010 0.000 0.213 182 K C -0.171 176.498 176.600 0.115 0.000 1.074 182 K CA 0.239 56.581 56.287 0.091 0.000 1.172 182 K CB 0.241 32.790 32.500 0.082 0.000 0.927 182 K HN 0.608 nan 8.250 nan 0.000 0.471 183 S N -0.284 115.477 115.700 0.102 0.000 2.709 183 S HA 0.476 4.940 4.470 -0.010 0.000 0.305 183 S C -2.150 172.483 174.600 0.055 0.000 0.974 183 S CA -0.483 57.778 58.200 0.101 0.000 0.837 183 S CB 1.108 64.330 63.200 0.036 0.000 1.032 183 S HN 0.471 nan 8.310 nan 0.000 0.461 184 A N 3.333 126.216 122.820 0.106 0.000 2.375 184 A HA 0.736 5.050 4.320 -0.010 0.000 0.295 184 A C -1.684 175.960 177.584 0.099 0.000 1.066 184 A CA -0.564 51.570 52.037 0.162 0.000 0.722 184 A CB 1.186 20.450 19.000 0.440 0.000 1.206 184 A HN 0.626 nan 8.150 nan 0.000 0.435 185 D N 1.814 122.229 120.400 0.025 0.000 2.375 185 D HA 0.709 5.343 4.640 -0.010 0.000 0.247 185 D C -0.681 175.699 176.300 0.135 0.000 1.061 185 D CA 0.294 54.270 54.000 -0.040 0.000 0.834 185 D CB 1.700 42.397 40.800 -0.172 0.000 1.247 185 D HN 0.447 nan 8.370 nan 0.000 0.489 186 F N 0.806 120.781 119.950 0.041 0.000 2.650 186 F HA 0.808 5.330 4.527 -0.010 0.000 0.320 186 F C -1.389 174.472 175.800 0.103 0.000 1.091 186 F CA -1.044 57.017 58.000 0.101 0.000 0.962 186 F CB 1.646 40.776 39.000 0.217 0.000 1.363 186 F HN 0.278 nan 8.300 nan 0.000 0.482 187 I N -0.103 120.705 120.570 0.397 0.000 3.021 187 I HA 0.722 4.885 4.170 -0.010 0.000 0.305 187 I C -0.551 175.636 176.117 0.117 0.000 1.434 187 I CA -0.172 61.238 61.300 0.183 0.000 0.969 187 I CB 1.988 40.001 38.000 0.022 0.000 1.328 187 I HN 1.338 nan 8.210 nan 0.000 0.486 188 G N 2.654 111.370 108.800 -0.140 0.000 2.291 188 G HA2 0.535 4.489 3.960 -0.010 0.000 0.249 188 G HA3 0.535 4.489 3.960 -0.010 0.000 0.249 188 G C -0.614 173.955 174.900 -0.552 0.000 1.340 188 G CA 0.033 44.797 45.100 -0.560 0.000 1.017 188 G HN 1.735 nan 8.290 nan 0.000 0.470 189 G N -1.179 107.162 108.800 -0.766 0.000 2.328 189 G HA2 0.632 4.586 3.960 -0.010 0.000 0.299 189 G HA3 0.632 4.586 3.960 -0.010 0.000 0.299 189 G C -0.989 173.929 174.900 0.030 0.000 1.435 189 G CA 0.345 45.356 45.100 -0.148 0.000 0.865 189 G HN 0.918 nan 8.290 nan 0.000 0.601 190 R N -0.885 119.684 120.500 0.113 0.000 2.691 190 R HA 0.795 5.128 4.340 -0.010 0.000 0.259 190 R C -1.486 174.908 176.300 0.157 0.000 1.048 190 R CA -0.965 55.212 56.100 0.129 0.000 1.086 190 R CB 1.675 32.023 30.300 0.079 0.000 1.166 190 R HN 0.967 nan 8.270 nan 0.000 0.526 191 Y N 0.465 120.757 120.300 -0.013 0.000 2.275 191 Y HA 0.363 4.907 4.550 -0.010 0.000 0.319 191 Y C -1.613 174.278 175.900 -0.015 0.000 1.204 191 Y CA -0.834 57.253 58.100 -0.022 0.000 1.136 191 Y CB 1.418 39.863 38.460 -0.024 0.000 1.228 191 Y HN 0.812 nan 8.280 nan 0.000 0.413 192 A N 7.400 130.209 122.820 -0.017 0.000 2.539 192 A HA 0.263 4.577 4.320 -0.010 0.000 0.306 192 A C 1.064 178.387 177.584 -0.435 0.000 1.392 192 A CA -0.446 51.475 52.037 -0.193 0.000 1.060 192 A CB -0.435 18.548 19.000 -0.029 0.000 1.134 192 A HN 0.731 nan 8.150 nan 0.000 0.542 193 I N 0.835 120.965 120.570 -0.733 0.000 2.335 193 I HA -0.054 4.109 4.170 -0.010 0.000 0.251 193 I C 0.790 176.760 176.117 -0.245 0.000 1.129 193 I CA 1.202 62.128 61.300 -0.623 0.000 1.402 193 I CB -1.901 35.810 38.000 -0.481 0.000 1.069 193 I HN 0.420 nan 8.210 nan 0.000 0.424 194 T N 0.655 115.094 114.554 -0.192 0.000 2.786 194 T HA 0.143 4.487 4.350 -0.010 0.000 0.316 194 T C 0.221 174.885 174.700 -0.060 0.000 1.503 194 T CA -0.469 61.572 62.100 -0.099 0.000 1.019 194 T CB 2.326 71.129 68.868 -0.109 0.000 1.415 194 T HN 0.220 nan 8.240 nan 0.000 0.496 195 D N 0.631 121.020 120.400 -0.018 0.000 2.403 195 D HA -0.067 4.567 4.640 -0.010 0.000 0.227 195 D C 0.697 177.019 176.300 0.036 0.000 0.995 195 D CA 0.741 54.748 54.000 0.011 0.000 0.928 195 D CB 0.195 41.009 40.800 0.023 0.000 0.887 195 D HN 0.208 nan 8.370 nan 0.000 0.529 196 N N -0.399 118.319 118.700 0.030 0.000 2.419 196 N HA 0.085 4.819 4.740 -0.010 0.000 0.216 196 N C -0.076 175.485 175.510 0.086 0.000 1.118 196 N CA -0.238 52.882 53.050 0.117 0.000 0.850 196 N CB 0.991 39.597 38.487 0.198 0.000 1.292 196 N HN 0.142 nan 8.380 nan 0.000 0.467 197 L N 1.939 123.117 121.223 -0.075 0.000 2.287 197 L HA 0.568 4.902 4.340 -0.010 0.000 0.287 197 L C -0.448 176.341 176.870 -0.136 0.000 1.022 197 L CA -0.512 54.249 54.840 -0.132 0.000 0.814 197 L CB 1.144 43.033 42.059 -0.283 0.000 1.217 197 L HN 0.123 nan 8.230 nan 0.000 0.420 198 S N 3.749 119.401 115.700 -0.080 0.000 2.549 198 S HA 1.007 5.471 4.470 -0.010 0.000 0.280 198 S C -0.772 173.791 174.600 -0.062 0.000 1.109 198 S CA -0.299 57.838 58.200 -0.106 0.000 0.905 198 S CB 1.763 64.944 63.200 -0.031 0.000 1.081 198 S HN 1.121 nan 8.310 nan 0.000 0.477 199 A N 1.419 124.192 122.820 -0.079 0.000 2.435 199 A HA 0.892 5.205 4.320 -0.010 0.000 0.304 199 A C -0.579 177.036 177.584 0.052 0.000 1.064 199 A CA -0.812 51.217 52.037 -0.014 0.000 0.727 199 A CB 1.781 20.759 19.000 -0.036 0.000 1.284 199 A HN 0.911 nan 8.150 nan 0.000 0.415 200 S N 1.215 116.951 115.700 0.059 0.000 2.532 200 S HA 0.650 5.114 4.470 -0.010 0.000 0.299 200 S C -1.004 173.663 174.600 0.112 0.000 1.105 200 S CA -0.475 57.812 58.200 0.146 0.000 1.018 200 S CB 1.228 64.592 63.200 0.274 0.000 1.021 200 S HN 0.636 nan 8.310 nan 0.000 0.483 201 L N 3.386 124.681 121.223 0.120 0.000 2.346 201 L HA 0.667 5.001 4.340 -0.010 0.000 0.274 201 L C -1.863 175.091 176.870 0.139 0.000 1.007 201 L CA -0.683 54.220 54.840 0.106 0.000 0.818 201 L CB 1.650 43.739 42.059 0.051 0.000 1.284 201 L HN 0.780 nan 8.230 nan 0.000 0.424 202 Y N 1.008 121.424 120.300 0.194 0.000 2.442 202 Y HA 0.483 5.027 4.550 -0.011 0.000 0.330 202 Y C 0.227 176.248 175.900 0.201 0.000 1.100 202 Y CA -0.616 57.618 58.100 0.223 0.000 1.034 202 Y CB 2.382 40.990 38.460 0.247 0.000 1.285 202 Y HN 0.550 nan 8.280 nan 0.000 0.440 203 G N 1.577 110.556 108.800 0.298 0.000 2.470 203 G HA2 0.753 4.707 3.960 -0.010 0.000 0.320 203 G HA3 0.753 4.707 3.960 -0.010 0.000 0.320 203 G C -1.275 173.673 174.900 0.081 0.000 1.245 203 G CA -0.423 44.707 45.100 0.049 0.000 0.935 203 G HN 0.768 nan 8.290 nan 0.000 0.476 204 A N 1.592 124.381 122.820 -0.052 0.000 2.387 204 A HA 0.950 5.264 4.320 -0.010 0.000 0.298 204 A C -0.516 177.069 177.584 0.000 0.000 1.165 204 A CA -0.756 51.312 52.037 0.051 0.000 0.814 204 A CB 2.084 21.110 19.000 0.045 0.000 1.357 204 A HN 0.810 nan 8.150 nan 0.000 0.443 205 E N -0.110 120.109 120.200 0.032 0.000 2.762 205 E HA 0.250 4.593 4.350 -0.010 0.000 0.384 205 E C -2.021 174.535 176.600 -0.073 0.000 1.086 205 E CA -0.226 56.168 56.400 -0.009 0.000 0.769 205 E CB 0.232 29.919 29.700 -0.021 0.000 1.560 205 E HN 0.527 nan 8.360 nan 0.000 0.384 206 L N 2.845 123.934 121.223 -0.222 0.000 2.454 206 L HA 0.301 4.634 4.340 -0.010 0.000 0.284 206 L C 0.368 177.092 176.870 -0.243 0.000 1.139 206 L CA 0.345 54.995 54.840 -0.317 0.000 0.911 206 L CB 0.108 41.744 42.059 -0.705 0.000 1.262 206 L HN 0.563 nan 8.230 nan 0.000 0.453 207 E N 3.552 123.681 120.200 -0.119 0.000 3.048 207 E HA -0.220 4.124 4.350 -0.010 0.000 0.280 207 E C 0.105 176.669 176.600 -0.060 0.000 0.905 207 E CA 0.746 57.104 56.400 -0.069 0.000 0.977 207 E CB 0.289 29.967 29.700 -0.037 0.000 0.954 207 E HN 0.672 nan 8.360 nan 0.000 0.500 208 D N 2.415 122.800 120.400 -0.025 0.000 2.845 208 D HA -0.242 4.391 4.640 -0.010 0.000 0.229 208 D C 0.400 176.697 176.300 -0.006 0.000 1.170 208 D CA 1.358 55.356 54.000 -0.003 0.000 0.717 208 D CB -0.620 40.182 40.800 0.004 0.000 1.073 208 D HN 0.457 nan 8.370 nan 0.000 0.424 209 I N -2.321 118.231 120.570 -0.030 0.000 4.079 209 I HA 0.058 4.222 4.170 -0.010 0.000 0.276 209 I C 0.038 176.236 176.117 0.135 0.000 1.146 209 I CA -0.240 61.056 61.300 -0.007 0.000 1.324 209 I CB 0.646 38.564 38.000 -0.136 0.000 1.638 209 I HN 0.000 nan 8.210 nan 0.000 0.436 210 Y N -0.029 120.298 120.300 0.045 0.000 2.774 210 Y HA 0.616 5.160 4.550 -0.010 0.000 0.346 210 Y C -1.439 174.485 175.900 0.039 0.000 1.222 210 Y CA -1.981 56.153 58.100 0.057 0.000 1.088 210 Y CB 0.661 39.167 38.460 0.076 0.000 1.354 210 Y HN -0.162 nan 8.280 nan 0.000 0.455 211 R N 1.672 122.428 120.500 0.426 0.000 2.562 211 R HA 0.555 4.889 4.340 -0.010 0.000 0.298 211 R C -1.473 174.948 176.300 0.202 0.000 0.961 211 R CA -0.972 55.271 56.100 0.237 0.000 0.881 211 R CB 2.233 32.621 30.300 0.147 0.000 1.159 211 R HN 0.865 nan 8.270 nan 0.000 0.450 212 Q N 2.681 122.516 119.800 0.057 0.000 2.305 212 Q HA 0.326 4.660 4.340 -0.010 0.000 0.271 212 Q C -1.786 174.158 176.000 -0.093 0.000 1.046 212 Q CA -0.678 55.167 55.803 0.070 0.000 0.798 212 Q CB 1.695 30.535 28.738 0.170 0.000 1.286 212 Q HN 0.541 nan 8.270 nan 0.000 0.435 213 Y N 1.865 122.301 120.300 0.226 0.000 2.377 213 Y HA 0.473 5.017 4.550 -0.010 0.000 0.339 213 Y C -0.909 175.117 175.900 0.210 0.000 1.011 213 Y CA -0.652 57.570 58.100 0.203 0.000 1.093 213 Y CB 1.549 40.090 38.460 0.135 0.000 1.201 213 Y HN 0.582 nan 8.280 nan 0.000 0.455 214 Y N 3.686 124.075 120.300 0.148 0.000 2.499 214 Y HA 0.766 5.310 4.550 -0.010 0.000 0.347 214 Y C -1.979 173.900 175.900 -0.034 0.000 0.987 214 Y CA -1.581 56.447 58.100 -0.119 0.000 1.044 214 Y CB 1.634 39.901 38.460 -0.321 0.000 1.245 214 Y HN 0.669 nan 8.280 nan 0.000 0.461 215 L N 6.383 126.990 121.223 -1.027 0.000 2.482 215 L HA 0.514 4.848 4.340 -0.010 0.000 0.263 215 L C -1.986 174.242 176.870 -1.071 0.000 0.957 215 L CA -0.480 53.925 54.840 -0.724 0.000 0.836 215 L CB 1.800 43.681 42.059 -0.296 0.000 1.324 215 L HN 0.888 nan 8.230 nan 0.000 0.406 216 N N 2.360 120.688 118.700 -0.621 0.000 2.380 216 N HA 0.607 5.341 4.740 -0.010 0.000 0.290 216 N C -1.968 173.492 175.510 -0.084 0.000 1.236 216 N CA -0.254 52.575 53.050 -0.368 0.000 0.780 216 N CB 2.543 40.965 38.487 -0.109 0.000 1.438 216 N HN 0.568 nan 8.380 nan 0.000 0.491 217 S N 1.281 117.011 115.700 0.049 0.000 2.584 217 S HA 0.311 4.775 4.470 -0.010 0.000 0.280 217 S C -2.135 172.581 174.600 0.194 0.000 1.162 217 S CA -0.806 57.470 58.200 0.127 0.000 0.951 217 S CB 0.407 63.718 63.200 0.186 0.000 1.108 217 S HN 0.682 nan 8.310 nan 0.000 0.464 218 N N 3.795 122.596 118.700 0.168 0.000 2.410 218 N HA 0.316 5.049 4.740 -0.010 0.000 0.287 218 N C -1.970 173.704 175.510 0.273 0.000 1.044 218 N CA -0.275 52.907 53.050 0.221 0.000 0.881 218 N CB 1.517 40.104 38.487 0.167 0.000 1.405 218 N HN 0.810 nan 8.380 nan 0.000 0.490 219 Y N 2.506 122.917 120.300 0.185 0.000 2.326 219 Y HA 0.294 4.838 4.550 -0.010 0.000 0.331 219 Y C -0.699 175.335 175.900 0.224 0.000 0.962 219 Y CA -0.650 57.556 58.100 0.176 0.000 1.167 219 Y CB 1.454 40.015 38.460 0.168 0.000 1.148 219 Y HN 0.393 nan 8.280 nan 0.000 0.463 220 T N 8.530 123.367 114.554 0.472 0.000 3.053 220 T HA 0.261 4.604 4.350 -0.010 0.000 0.363 220 T C -0.465 174.319 174.700 0.140 0.000 1.239 220 T CA -0.702 61.490 62.100 0.154 0.000 1.071 220 T CB -0.565 68.375 68.868 0.120 0.000 1.089 220 T HN 0.637 nan 8.240 nan 0.000 0.527 221 I N 6.013 126.508 120.570 -0.125 0.000 2.379 221 I HA 0.547 4.711 4.170 -0.010 0.000 0.290 221 I C -2.489 173.647 176.117 0.031 0.000 1.063 221 I CA -2.281 59.009 61.300 -0.017 0.000 1.351 221 I CB 1.313 39.187 38.000 -0.209 0.000 1.410 221 I HN 0.302 nan 8.210 nan 0.000 0.505 222 P HA 0.205 nan 4.420 nan 0.000 0.279 222 P C -0.094 177.240 177.300 0.056 0.000 1.239 222 P CA -0.406 62.725 63.100 0.053 0.000 0.789 222 P CB 2.274 34.009 31.700 0.058 0.000 0.933 223 L N 1.045 122.299 121.223 0.051 0.000 2.445 223 L HA 0.444 4.777 4.340 -0.010 0.000 0.207 223 L C 1.207 178.111 176.870 0.057 0.000 1.053 223 L CA 0.556 55.435 54.840 0.066 0.000 0.841 223 L CB -0.103 42.014 42.059 0.096 0.000 1.074 223 L HN 0.469 nan 8.230 nan 0.000 0.479 224 A N -1.257 121.590 122.820 0.045 0.000 2.493 224 A HA 0.413 4.727 4.320 -0.010 0.000 0.300 224 A C 0.512 178.114 177.584 0.030 0.000 1.152 224 A CA -0.002 52.060 52.037 0.041 0.000 0.643 224 A CB 0.373 19.403 19.000 0.049 0.000 1.316 224 A HN -0.095 nan 8.150 nan 0.000 0.469 225 S N -0.413 115.306 115.700 0.031 0.000 2.465 225 S HA -0.088 4.376 4.470 -0.010 0.000 0.241 225 S C 0.574 175.187 174.600 0.021 0.000 1.000 225 S CA 2.129 60.345 58.200 0.026 0.000 0.964 225 S CB -0.141 63.076 63.200 0.028 0.000 0.763 225 S HN 0.660 nan 8.310 nan 0.000 0.512 226 D N -0.234 120.179 120.400 0.021 0.000 2.525 226 D HA 0.207 4.840 4.640 -0.010 0.000 0.231 226 D C 0.020 176.312 176.300 -0.013 0.000 1.216 226 D CA -0.007 54.001 54.000 0.013 0.000 0.813 226 D CB 0.574 41.395 40.800 0.034 0.000 1.108 226 D HN 0.365 nan 8.370 nan 0.000 0.524 227 Q N -0.598 119.191 119.800 -0.019 0.000 2.553 227 Q HA 0.706 5.040 4.340 -0.010 0.000 0.293 227 Q C -1.034 174.937 176.000 -0.049 0.000 1.038 227 Q CA -1.081 54.678 55.803 -0.073 0.000 0.777 227 Q CB 2.524 31.248 28.738 -0.023 0.000 1.487 227 Q HN 0.018 nan 8.270 nan 0.000 0.426 228 S N -0.146 115.500 115.700 -0.091 0.000 2.595 228 S HA 0.605 5.068 4.470 -0.010 0.000 0.270 228 S C -1.921 172.660 174.600 -0.031 0.000 1.145 228 S CA -0.904 57.275 58.200 -0.034 0.000 0.825 228 S CB 1.167 64.344 63.200 -0.039 0.000 1.107 228 S HN 0.598 nan 8.310 nan 0.000 0.461 229 L N 1.497 122.708 121.223 -0.021 0.000 2.376 229 L HA 0.796 5.130 4.340 -0.010 0.000 0.275 229 L C 0.034 176.753 176.870 -0.252 0.000 0.987 229 L CA -0.364 54.429 54.840 -0.079 0.000 0.828 229 L CB 1.488 43.554 42.059 0.012 0.000 1.249 229 L HN 1.134 nan 8.230 nan 0.000 0.409 230 G N 3.163 111.721 108.800 -0.403 0.000 2.448 230 G HA2 0.680 4.634 3.960 -0.010 0.000 0.324 230 G HA3 0.680 4.634 3.960 -0.010 0.000 0.324 230 G C -1.684 172.770 174.900 -0.743 0.000 1.203 230 G CA -0.335 44.536 45.100 -0.382 0.000 0.954 230 G HN 0.411 nan 8.290 nan 0.000 0.480 231 F N 0.449 120.435 119.950 0.060 0.000 2.579 231 F HA 0.344 4.865 4.527 -0.011 0.000 0.325 231 F C -0.543 175.358 175.800 0.169 0.000 1.162 231 F CA -0.817 57.250 58.000 0.111 0.000 0.946 231 F CB 2.805 41.856 39.000 0.084 0.000 1.211 231 F HN 0.456 nan 8.300 nan 0.000 0.447 232 D N 3.553 124.148 120.400 0.324 0.000 2.492 232 D HA 0.420 5.053 4.640 -0.010 0.000 0.248 232 D C -1.634 174.890 176.300 0.374 0.000 1.101 232 D CA -0.296 53.881 54.000 0.295 0.000 0.840 232 D CB 1.120 42.047 40.800 0.212 0.000 1.209 232 D HN 0.272 nan 8.370 nan 0.000 0.524 233 F N 3.429 123.496 119.950 0.194 0.000 2.493 233 F HA 0.592 5.113 4.527 -0.010 0.000 0.329 233 F C -1.393 174.489 175.800 0.137 0.000 1.126 233 F CA -0.698 57.416 58.000 0.190 0.000 0.937 233 F CB 1.212 40.294 39.000 0.137 0.000 1.146 233 F HN 0.258 nan 8.300 nan 0.000 0.442 234 N N 5.574 123.976 118.700 -0.498 0.000 2.269 234 N HA 0.696 5.430 4.740 -0.010 0.000 0.304 234 N C -1.859 173.266 175.510 -0.642 0.000 1.072 234 N CA -0.675 52.073 53.050 -0.503 0.000 0.802 234 N CB 2.432 40.968 38.487 0.082 0.000 1.348 234 N HN 0.652 nan 8.380 nan 0.000 0.484 235 I N 1.285 121.465 120.570 -0.651 0.000 2.644 235 I HA 0.441 4.604 4.170 -0.010 0.000 0.291 235 I C -2.021 173.968 176.117 -0.214 0.000 1.180 235 I CA -0.538 60.591 61.300 -0.286 0.000 1.040 235 I CB 0.986 38.821 38.000 -0.274 0.000 1.255 235 I HN 0.475 nan 8.210 nan 0.000 0.422 236 Y N 5.916 126.220 120.300 0.007 0.000 2.446 236 Y HA 0.797 5.341 4.550 -0.011 0.000 0.345 236 Y C -0.305 175.656 175.900 0.101 0.000 0.984 236 Y CA -0.597 57.561 58.100 0.098 0.000 1.058 236 Y CB 1.812 40.260 38.460 -0.019 0.000 1.220 236 Y HN 0.545 nan 8.280 nan 0.000 0.455 237 R N 1.455 122.150 120.500 0.324 0.000 2.476 237 R HA 0.630 4.964 4.340 -0.010 0.000 0.305 237 R C -1.503 174.963 176.300 0.276 0.000 0.965 237 R CA -0.390 55.867 56.100 0.261 0.000 0.867 237 R CB 1.510 31.948 30.300 0.229 0.000 1.176 237 R HN 0.673 nan 8.270 nan 0.000 0.447 238 T N 2.581 117.244 114.554 0.183 0.000 2.916 238 T HA 0.601 4.945 4.350 -0.010 0.000 0.298 238 T C -1.096 173.649 174.700 0.075 0.000 1.031 238 T CA -0.641 61.515 62.100 0.094 0.000 0.993 238 T CB 0.733 69.540 68.868 -0.101 0.000 1.045 238 T HN 0.809 nan 8.240 nan 0.000 0.454 239 N N 2.041 120.810 118.700 0.115 0.000 2.966 239 N HA 0.501 5.235 4.740 -0.010 0.000 0.314 239 N C -1.542 174.066 175.510 0.163 0.000 1.397 239 N CA -1.221 51.903 53.050 0.123 0.000 0.776 239 N CB 1.489 40.061 38.487 0.141 0.000 1.576 239 N HN 0.763 nan 8.380 nan 0.000 0.592 240 D N 0.088 120.580 120.400 0.153 0.000 2.168 240 D HA 0.230 4.864 4.640 -0.010 0.000 0.246 240 D C -0.804 175.582 176.300 0.143 0.000 1.050 240 D CA -0.253 53.853 54.000 0.175 0.000 0.857 240 D CB 2.334 43.223 40.800 0.149 0.000 1.169 240 D HN 0.535 nan 8.370 nan 0.000 0.453 241 E N 0.441 120.724 120.200 0.138 0.000 2.281 241 E HA 0.465 4.809 4.350 -0.010 0.000 0.262 241 E C 1.265 177.905 176.600 0.066 0.000 0.933 241 E CA -0.254 56.204 56.400 0.096 0.000 0.809 241 E CB 1.430 31.185 29.700 0.091 0.000 1.242 241 E HN 0.516 nan 8.360 nan 0.000 0.418 242 G N 2.438 111.270 108.800 0.053 0.000 3.149 242 G HA2 -0.443 3.511 3.960 -0.010 0.000 0.231 242 G HA3 -0.443 3.511 3.960 -0.010 0.000 0.231 242 G C 1.063 175.984 174.900 0.036 0.000 1.213 242 G CA 1.660 46.783 45.100 0.039 0.000 1.088 242 G HN 0.540 nan 8.290 nan 0.000 0.659 243 K N -1.389 119.034 120.400 0.037 0.000 2.611 243 K HA 0.522 4.836 4.320 -0.010 0.000 0.209 243 K C 1.164 177.788 176.600 0.040 0.000 1.658 243 K CA 0.478 56.785 56.287 0.033 0.000 1.080 243 K CB 0.993 33.507 32.500 0.024 0.000 1.430 243 K HN 1.368 nan 8.250 nan 0.000 0.596 244 A N 2.527 125.377 122.820 0.051 0.000 2.687 244 A HA -0.281 4.032 4.320 -0.010 0.000 0.299 244 A C 0.967 178.580 177.584 0.048 0.000 1.497 244 A CA 1.459 53.536 52.037 0.068 0.000 0.751 244 A CB -1.965 17.080 19.000 0.076 0.000 1.048 244 A HN 0.390 nan 8.150 nan 0.000 0.464 245 K N -0.646 119.771 120.400 0.028 0.000 2.242 245 K HA -0.079 4.235 4.320 -0.010 0.000 0.206 245 K C 0.932 177.529 176.600 -0.006 0.000 1.045 245 K CA 1.647 57.938 56.287 0.008 0.000 0.930 245 K CB -0.197 32.300 32.500 -0.004 0.000 0.726 245 K HN 1.347 nan 8.250 nan 0.000 0.462 246 A N 0.929 123.753 122.820 0.008 0.000 2.801 246 A HA 0.495 4.809 4.320 -0.010 0.000 0.344 246 A C 0.404 178.032 177.584 0.074 0.000 1.322 246 A CA -0.062 51.955 52.037 -0.034 0.000 0.913 246 A CB -0.018 18.925 19.000 -0.095 0.000 1.140 246 A HN 0.424 nan 8.150 nan 0.000 0.487 247 G N 1.553 110.395 108.800 0.071 0.000 2.522 247 G HA2 -0.231 3.723 3.960 -0.010 0.000 0.436 247 G HA3 -0.231 3.723 3.960 -0.010 0.000 0.436 247 G C -0.338 174.640 174.900 0.130 0.000 1.353 247 G CA 0.400 45.568 45.100 0.113 0.000 0.917 247 G HN 0.646 nan 8.290 nan 0.000 0.527 248 D N 0.104 120.577 120.400 0.120 0.000 2.225 248 D HA 0.605 5.239 4.640 -0.010 0.000 0.249 248 D C 0.421 176.787 176.300 0.110 0.000 1.052 248 D CA 0.262 54.321 54.000 0.099 0.000 0.909 248 D CB 1.289 42.127 40.800 0.065 0.000 1.186 248 D HN 0.425 nan 8.370 nan 0.000 0.431 249 I N 0.833 121.461 120.570 0.098 0.000 2.548 249 I HA 0.148 4.311 4.170 -0.010 0.000 0.287 249 I C -0.544 175.594 176.117 0.036 0.000 1.103 249 I CA -0.513 60.827 61.300 0.067 0.000 1.049 249 I CB 2.003 40.078 38.000 0.125 0.000 1.232 249 I HN 0.120 nan 8.210 nan 0.000 0.429 250 S N 6.481 122.173 115.700 -0.012 0.000 2.652 250 S HA 0.423 4.887 4.470 -0.010 0.000 0.252 250 S C -1.352 173.217 174.600 -0.051 0.000 1.219 250 S CA -0.534 57.661 58.200 -0.007 0.000 1.151 250 S CB 0.474 63.666 63.200 -0.014 0.000 1.080 250 S HN 0.669 nan 8.310 nan 0.000 0.481 251 N N 2.177 120.871 118.700 -0.011 0.000 2.260 251 N HA 0.427 5.161 4.740 -0.010 0.000 0.293 251 N C -1.632 173.924 175.510 0.077 0.000 1.058 251 N CA -0.199 52.843 53.050 -0.013 0.000 0.824 251 N CB 2.348 40.816 38.487 -0.032 0.000 1.551 251 N HN 0.493 nan 8.380 nan 0.000 0.475 252 T N 1.523 116.144 114.554 0.112 0.000 3.133 252 T HA 0.345 4.689 4.350 -0.010 0.000 0.368 252 T C -0.810 174.007 174.700 0.195 0.000 1.190 252 T CA -0.259 61.950 62.100 0.181 0.000 1.282 252 T CB -0.240 68.763 68.868 0.225 0.000 1.042 252 T HN 0.354 nan 8.240 nan 0.000 0.536 253 T N 4.268 118.855 114.554 0.054 0.000 2.918 253 T HA 0.722 5.066 4.350 -0.010 0.000 0.283 253 T C -0.752 174.015 174.700 0.112 0.000 1.001 253 T CA -0.401 61.665 62.100 -0.056 0.000 1.041 253 T CB 0.619 69.233 68.868 -0.424 0.000 1.028 253 T HN 0.821 nan 8.240 nan 0.000 0.511 254 W N 0.998 122.269 121.300 -0.049 0.000 3.059 254 W HA 0.646 5.300 4.660 -0.011 0.000 0.329 254 W C -1.558 174.987 176.519 0.043 0.000 1.246 254 W CA -0.935 56.412 57.345 0.003 0.000 1.190 254 W CB 0.537 30.072 29.460 0.125 0.000 1.423 254 W HN 0.790 nan 8.180 nan 0.000 0.571 255 S N 2.694 118.558 115.700 0.274 0.000 2.550 255 S HA 0.810 5.274 4.470 -0.010 0.000 0.270 255 S C -2.447 172.501 174.600 0.580 0.000 1.145 255 S CA -0.697 57.603 58.200 0.166 0.000 0.852 255 S CB 1.705 64.935 63.200 0.051 0.000 1.119 255 S HN 1.576 nan 8.310 nan 0.000 0.465 256 L N 1.984 123.550 121.223 0.572 0.000 2.431 256 L HA 0.980 5.314 4.340 -0.010 0.000 0.266 256 L C -0.770 176.359 176.870 0.432 0.000 0.978 256 L CA -0.152 55.054 54.840 0.610 0.000 0.822 256 L CB 1.615 44.095 42.059 0.702 0.000 1.310 256 L HN 1.316 nan 8.230 nan 0.000 0.409 257 A N 3.467 126.512 122.820 0.375 0.000 2.498 257 A HA 1.009 5.323 4.320 -0.010 0.000 0.298 257 A C -1.375 176.356 177.584 0.244 0.000 1.075 257 A CA -0.121 52.086 52.037 0.283 0.000 0.714 257 A CB 1.803 20.927 19.000 0.208 0.000 1.299 257 A HN 1.425 nan 8.150 nan 0.000 0.407 258 A N 0.577 123.494 122.820 0.162 0.000 2.357 258 A HA 0.787 5.101 4.320 -0.010 0.000 0.295 258 A C -0.242 177.331 177.584 -0.017 0.000 1.121 258 A CA 0.200 52.216 52.037 -0.035 0.000 0.742 258 A CB 0.796 19.861 19.000 0.107 0.000 1.181 258 A HN 2.299 nan 8.150 nan 0.000 0.454 259 A N 1.784 124.541 122.820 -0.106 0.000 2.331 259 A HA 0.690 5.004 4.320 -0.010 0.000 0.320 259 A C -1.251 176.354 177.584 0.035 0.000 1.138 259 A CA -0.436 51.613 52.037 0.019 0.000 0.790 259 A CB 0.724 19.727 19.000 0.005 0.000 1.206 259 A HN 1.477 nan 8.150 nan 0.000 0.470 260 Y N 2.344 122.675 120.300 0.052 0.000 2.338 260 Y HA 0.551 5.095 4.550 -0.010 0.000 0.328 260 Y C 0.275 176.284 175.900 0.181 0.000 0.965 260 Y CA -0.206 57.950 58.100 0.093 0.000 1.208 260 Y CB 1.459 40.000 38.460 0.134 0.000 1.132 260 Y HN 0.746 nan 8.280 nan 0.000 0.469 261 T N 5.750 120.055 114.554 -0.415 0.000 2.929 261 T HA 0.582 4.926 4.350 -0.010 0.000 0.284 261 T C -1.517 172.868 174.700 -0.526 0.000 1.014 261 T CA -0.710 61.174 62.100 -0.361 0.000 1.051 261 T CB 1.204 69.951 68.868 -0.202 0.000 1.028 261 T HN 0.739 nan 8.240 nan 0.000 0.485 262 L N 3.621 124.702 121.223 -0.237 0.000 2.534 262 L HA 0.402 4.736 4.340 -0.010 0.000 0.259 262 L C -0.598 176.284 176.870 0.021 0.000 1.108 262 L CA -0.237 54.550 54.840 -0.089 0.000 0.905 262 L CB 0.768 42.884 42.059 0.094 0.000 1.138 262 L HN 0.962 nan 8.230 nan 0.000 0.475 263 D N 4.681 125.063 120.400 -0.031 0.000 7.454 263 D HA 0.007 4.640 4.640 -0.010 0.000 0.105 263 D C 1.226 177.484 176.300 -0.069 0.000 1.062 263 D CA 2.098 56.075 54.000 -0.039 0.000 0.793 263 D CB 0.436 41.232 40.800 -0.007 0.000 1.574 263 D HN 1.194 nan 8.370 nan 0.000 0.900 264 A N 2.408 125.115 122.820 -0.189 0.000 3.779 264 A HA -0.229 4.085 4.320 -0.010 0.000 0.240 264 A C 0.240 177.475 177.584 -0.582 0.000 0.903 264 A CA 1.072 52.858 52.037 -0.419 0.000 1.633 264 A CB -1.371 17.285 19.000 -0.573 0.000 0.917 264 A HN 0.795 nan 8.150 nan 0.000 0.761 265 H N -0.735 118.218 119.070 -0.195 0.000 2.690 265 H HA 0.687 5.237 4.556 -0.010 0.000 0.368 265 H C -0.911 174.175 175.328 -0.404 0.000 1.150 265 H CA 0.439 56.316 56.048 -0.285 0.000 1.174 265 H CB 1.934 31.622 29.762 -0.124 0.000 1.684 265 H HN 0.308 nan 8.280 nan 0.000 0.538 266 T N 3.173 117.444 114.554 -0.472 0.000 3.293 266 T HA 0.271 4.615 4.350 -0.010 0.000 0.320 266 T C -0.882 173.623 174.700 -0.325 0.000 0.995 266 T CA -0.649 61.248 62.100 -0.338 0.000 1.041 266 T CB 0.156 68.900 68.868 -0.206 0.000 1.058 266 T HN 0.230 nan 8.240 nan 0.000 0.453 267 F N 2.073 122.169 119.950 0.244 0.000 2.404 267 F HA 0.666 5.187 4.527 -0.010 0.000 0.354 267 F C 0.933 176.854 175.800 0.203 0.000 1.122 267 F CA -0.806 57.360 58.000 0.277 0.000 1.080 267 F CB 1.703 40.880 39.000 0.295 0.000 1.131 267 F HN 0.388 nan 8.300 nan 0.000 0.471 268 T N 4.792 119.534 114.554 0.313 0.000 2.893 268 T HA 0.799 5.143 4.350 -0.010 0.000 0.293 268 T C -1.212 173.629 174.700 0.234 0.000 1.027 268 T CA -0.575 61.659 62.100 0.224 0.000 0.988 268 T CB 0.912 69.863 68.868 0.139 0.000 1.043 268 T HN 0.564 nan 8.240 nan 0.000 0.461 269 L N 2.918 124.272 121.223 0.219 0.000 2.381 269 L HA 0.922 5.255 4.340 -0.010 0.000 0.268 269 L C -0.256 176.765 176.870 0.251 0.000 0.997 269 L CA -1.109 53.883 54.840 0.253 0.000 0.818 269 L CB 2.081 44.286 42.059 0.243 0.000 1.310 269 L HN 0.944 nan 8.230 nan 0.000 0.416 270 A N 1.913 124.903 122.820 0.283 0.000 2.594 270 A HA 0.789 5.102 4.320 -0.010 0.000 0.291 270 A C -2.268 175.534 177.584 0.365 0.000 1.105 270 A CA -0.434 51.775 52.037 0.286 0.000 0.694 270 A CB 1.958 21.077 19.000 0.198 0.000 1.291 270 A HN 0.632 nan 8.150 nan 0.000 0.410 271 Y N 0.159 120.574 120.300 0.193 0.000 2.504 271 Y HA 0.685 5.229 4.550 -0.010 0.000 0.344 271 Y C -0.724 175.194 175.900 0.030 0.000 1.023 271 Y CA -0.334 57.858 58.100 0.154 0.000 1.020 271 Y CB 1.828 40.398 38.460 0.183 0.000 1.282 271 Y HN 0.871 nan 8.280 nan 0.000 0.454 272 Q N 4.365 123.666 119.800 -0.833 0.000 2.359 272 Q HA 0.513 4.847 4.340 -0.010 0.000 0.274 272 Q C -2.045 173.295 176.000 -1.100 0.000 1.074 272 Q CA -1.171 54.152 55.803 -0.800 0.000 0.810 272 Q CB 2.037 30.560 28.738 -0.358 0.000 1.342 272 Q HN 0.577 nan 8.270 nan 0.000 0.427 273 K N 2.092 121.867 120.400 -1.042 0.000 2.541 273 K HA 0.464 4.777 4.320 -0.010 0.000 0.250 273 K C -2.134 174.203 176.600 -0.439 0.000 0.950 273 K CA -0.473 55.354 56.287 -0.768 0.000 0.805 273 K CB 1.972 33.893 32.500 -0.966 0.000 1.166 273 K HN 0.361 nan 8.250 nan 0.000 0.430 274 V N 4.797 124.566 119.914 -0.241 0.000 2.370 274 V HA 0.342 4.456 4.120 -0.010 0.000 0.283 274 V C -0.916 175.163 176.094 -0.024 0.000 1.023 274 V CA -0.742 61.475 62.300 -0.139 0.000 0.857 274 V CB 0.910 32.635 31.823 -0.163 0.000 0.985 274 V HN 0.827 nan 8.190 nan 0.000 0.443 275 H N 3.264 122.295 119.070 -0.064 0.000 2.638 275 H HA 0.757 5.307 4.556 -0.010 0.000 0.317 275 H C -0.019 175.292 175.328 -0.028 0.000 1.006 275 H CA 0.365 56.402 56.048 -0.018 0.000 1.222 275 H CB 1.103 30.905 29.762 0.068 0.000 1.419 275 H HN 0.961 nan 8.280 nan 0.000 0.489 276 G N 3.249 111.787 108.800 -0.437 0.000 2.350 276 G HA2 -0.017 3.936 3.960 -0.010 0.000 0.305 276 G HA3 -0.017 3.936 3.960 -0.010 0.000 0.305 276 G C -0.610 174.122 174.900 -0.280 0.000 1.479 276 G CA -0.562 44.300 45.100 -0.397 0.000 0.949 276 G HN 0.471 nan 8.290 nan 0.000 0.651 277 D N 0.007 120.269 120.400 -0.231 0.000 2.328 277 D HA 0.155 4.789 4.640 -0.010 0.000 0.226 277 D C 0.588 176.742 176.300 -0.242 0.000 1.066 277 D CA 0.936 54.821 54.000 -0.192 0.000 0.861 277 D CB 0.729 41.457 40.800 -0.119 0.000 0.912 277 D HN 0.333 nan 8.370 nan 0.000 0.521 278 Q N 0.634 120.232 119.800 -0.337 0.000 2.375 278 Q HA 0.347 4.681 4.340 -0.010 0.000 0.271 278 Q C -2.426 173.227 176.000 -0.579 0.000 1.074 278 Q CA -1.972 53.498 55.803 -0.553 0.000 0.808 278 Q CB 2.825 31.092 28.738 -0.786 0.000 1.327 278 Q HN -0.092 nan 8.270 nan 0.000 0.441 279 P HA -0.085 nan 4.420 nan 0.000 0.271 279 P C -0.706 176.335 177.300 -0.431 0.000 1.238 279 P CA -0.270 62.480 63.100 -0.584 0.000 0.794 279 P CB 0.496 31.852 31.700 -0.574 0.000 0.959 280 F N 1.336 121.004 119.950 -0.471 0.000 2.484 280 F HA 0.300 4.821 4.527 -0.010 0.000 0.360 280 F C -0.027 175.582 175.800 -0.319 0.000 1.101 280 F CA -0.094 57.700 58.000 -0.342 0.000 1.251 280 F CB -0.133 38.709 39.000 -0.263 0.000 1.132 280 F HN 0.135 nan 8.300 nan 0.000 0.570 281 D N 3.993 123.891 120.400 -0.837 0.000 2.433 281 D HA 0.408 5.042 4.640 -0.010 0.000 0.236 281 D C -1.272 174.516 176.300 -0.852 0.000 1.026 281 D CA 0.043 53.642 54.000 -0.668 0.000 0.884 281 D CB 1.641 42.394 40.800 -0.078 0.000 1.384 281 D HN 0.453 nan 8.370 nan 0.000 0.477 282 Y N -0.979 119.064 120.300 -0.428 0.000 2.715 282 Y HA 0.619 5.162 4.550 -0.011 0.000 0.331 282 Y C -0.754 175.075 175.900 -0.117 0.000 1.197 282 Y CA -1.292 56.628 58.100 -0.301 0.000 1.079 282 Y CB 0.447 38.665 38.460 -0.404 0.000 1.298 282 Y HN 0.148 nan 8.280 nan 0.000 0.477 283 I N 1.823 122.446 120.570 0.089 0.000 2.395 283 I HA 0.612 4.776 4.170 -0.010 0.000 0.289 283 I C 0.450 176.364 176.117 -0.338 0.000 1.023 283 I CA -0.226 60.993 61.300 -0.134 0.000 1.350 283 I CB 1.124 39.057 38.000 -0.111 0.000 1.409 283 I HN 0.874 nan 8.210 nan 0.000 0.507 284 G N 5.496 113.893 108.800 -0.671 0.000 2.533 284 G HA2 0.782 4.736 3.960 -0.010 0.000 0.304 284 G HA3 0.782 4.736 3.960 -0.010 0.000 0.304 284 G C -1.275 172.807 174.900 -1.363 0.000 1.263 284 G CA -0.335 44.245 45.100 -0.867 0.000 0.964 284 G HN 0.429 nan 8.290 nan 0.000 0.479 285 F N -0.486 119.249 119.950 -0.359 0.000 3.228 285 F HA 0.748 5.269 4.527 -0.010 0.000 0.390 285 F C 0.286 176.096 175.800 0.016 0.000 1.235 285 F CA -1.586 56.260 58.000 -0.257 0.000 1.236 285 F CB 0.979 39.872 39.000 -0.178 0.000 1.855 285 F HN 1.248 nan 8.300 nan 0.000 0.647 297 I N -0.761 119.469 120.570 -0.566 0.000 3.343 297 I HA 0.663 4.827 4.170 -0.010 0.000 0.315 297 I C -1.056 174.719 176.117 -0.571 0.000 1.153 297 I CA -1.017 59.889 61.300 -0.657 0.000 0.952 297 I CB 0.682 38.460 38.000 -0.370 0.000 1.287 297 I HN 0.525 nan 8.210 nan 0.000 0.472 298 F N 3.058 123.044 119.950 0.059 0.000 2.606 298 F HA 0.540 5.060 4.527 -0.010 0.000 0.347 298 F C -0.424 175.517 175.800 0.234 0.000 1.207 298 F CA -0.078 57.998 58.000 0.127 0.000 1.306 298 F CB -0.283 38.753 39.000 0.060 0.000 1.657 298 F HN -0.020 nan 8.300 nan 0.000 0.606 299 L N 0.362 121.698 121.223 0.188 0.000 2.410 299 L HA 0.487 4.821 4.340 -0.010 0.000 0.270 299 L C 1.152 178.070 176.870 0.079 0.000 0.983 299 L CA -0.860 54.072 54.840 0.153 0.000 0.822 299 L CB 2.031 44.146 42.059 0.093 0.000 1.285 299 L HN 0.331 nan 8.230 nan 0.000 0.409 300 A N 1.981 124.854 122.820 0.090 0.000 2.032 300 A HA -0.161 4.153 4.320 -0.010 0.000 0.221 300 A C 1.309 178.881 177.584 -0.020 0.000 1.165 300 A CA 1.747 53.820 52.037 0.059 0.000 0.645 300 A CB -0.375 18.686 19.000 0.101 0.000 0.807 300 A HN 0.814 nan 8.150 nan 0.000 0.453 301 N N -0.421 118.242 118.700 -0.061 0.000 2.268 301 N HA 0.078 4.812 4.740 -0.010 0.000 0.204 301 N C -0.093 175.334 175.510 -0.138 0.000 1.124 301 N CA 0.246 53.181 53.050 -0.192 0.000 0.838 301 N CB 0.256 38.590 38.487 -0.255 0.000 0.994 301 N HN 0.236 nan 8.380 nan 0.000 0.489 302 S N 1.023 116.703 115.700 -0.033 0.000 2.400 302 S HA 0.382 4.846 4.470 -0.010 0.000 0.295 302 S C 0.364 174.951 174.600 -0.021 0.000 1.113 302 S CA -0.555 57.659 58.200 0.023 0.000 1.064 302 S CB -0.262 62.935 63.200 -0.004 0.000 0.990 302 S HN 0.114 nan 8.310 nan 0.000 0.502 303 V N 3.447 123.368 119.914 0.013 0.000 3.271 303 V HA 0.533 4.647 4.120 -0.010 0.000 0.305 303 V C 1.475 177.589 176.094 0.034 0.000 1.303 303 V CA -0.604 61.694 62.300 -0.003 0.000 1.038 303 V CB 0.334 32.128 31.823 -0.049 0.000 1.197 303 V HN 0.689 nan 8.190 nan 0.000 0.478 304 Q N -1.043 118.788 119.800 0.050 0.000 2.077 304 Q HA -0.210 4.123 4.340 -0.010 0.000 0.206 304 Q C 1.770 177.823 176.000 0.088 0.000 0.989 304 Q CA 2.952 58.794 55.803 0.065 0.000 0.853 304 Q CB -0.238 28.549 28.738 0.082 0.000 0.907 304 Q HN 0.843 nan 8.270 nan 0.000 0.418 305 Y N -1.273 119.044 120.300 0.027 0.000 2.559 305 Y HA 0.325 4.869 4.550 -0.010 0.000 0.279 305 Y C 0.287 176.169 175.900 -0.030 0.000 1.117 305 Y CA 0.313 58.401 58.100 -0.021 0.000 1.263 305 Y CB 0.963 39.375 38.460 -0.080 0.000 1.230 305 Y HN -0.001 nan 8.280 nan 0.000 0.528 306 S N -0.381 115.407 115.700 0.145 0.000 2.566 306 S HA 0.281 4.745 4.470 -0.010 0.000 0.298 306 S C -0.225 174.601 174.600 0.377 0.000 1.083 306 S CA -0.646 57.683 58.200 0.215 0.000 0.978 306 S CB 1.139 64.499 63.200 0.267 0.000 1.073 306 S HN 0.289 nan 8.310 nan 0.000 0.491 307 D N 1.391 122.012 120.400 0.368 0.000 2.360 307 D HA 0.220 4.854 4.640 -0.010 0.000 0.210 307 D C -0.094 176.468 176.300 0.436 0.000 1.047 307 D CA 0.105 54.323 54.000 0.363 0.000 0.854 307 D CB -0.253 40.775 40.800 0.380 0.000 0.936 307 D HN 0.646 nan 8.370 nan 0.000 0.514 308 F N 0.582 120.642 119.950 0.182 0.000 2.970 308 F HA -0.293 4.227 4.527 -0.010 0.000 0.251 308 F C 0.608 176.430 175.800 0.037 0.000 0.993 308 F CA 0.490 58.602 58.000 0.186 0.000 0.869 308 F CB -1.975 37.089 39.000 0.106 0.000 0.762 308 F HN 0.198 nan 8.300 nan 0.000 0.817 309 N N -0.767 117.968 118.700 0.058 0.000 2.275 309 N HA 0.322 5.055 4.740 -0.010 0.000 0.236 309 N C 0.902 176.235 175.510 -0.296 0.000 1.154 309 N CA -0.080 52.919 53.050 -0.085 0.000 0.866 309 N CB 0.554 38.974 38.487 -0.112 0.000 1.093 309 N HN 0.295 nan 8.380 nan 0.000 0.515 310 G N 1.899 110.496 108.800 -0.339 0.000 2.562 310 G HA2 0.103 4.057 3.960 -0.010 0.000 0.233 310 G HA3 0.103 4.057 3.960 -0.010 0.000 0.233 310 G C -2.171 172.335 174.900 -0.657 0.000 1.266 310 G CA -0.807 43.847 45.100 -0.744 0.000 0.852 310 G HN 0.176 nan 8.290 nan 0.000 0.581 311 P HA 0.078 nan 4.420 nan 0.000 0.263 311 P C 1.011 178.115 177.300 -0.326 0.000 1.195 311 P CA 1.214 64.012 63.100 -0.503 0.000 0.762 311 P CB 0.845 32.248 31.700 -0.495 0.000 0.799 312 G N 2.122 110.795 108.800 -0.211 0.000 2.189 312 G HA2 -0.318 3.635 3.960 -0.010 0.000 0.267 312 G HA3 -0.318 3.635 3.960 -0.010 0.000 0.267 312 G C 0.247 175.087 174.900 -0.100 0.000 0.975 312 G CA 0.448 45.485 45.100 -0.104 0.000 0.644 312 G HN 0.691 nan 8.290 nan 0.000 0.537 313 E N 0.539 120.643 120.200 -0.160 0.000 2.481 313 E HA 0.360 4.704 4.350 -0.010 0.000 0.263 313 E C 0.249 176.790 176.600 -0.098 0.000 0.992 313 E CA 0.281 56.610 56.400 -0.118 0.000 0.938 313 E CB 0.244 29.860 29.700 -0.140 0.000 0.933 313 E HN 0.339 nan 8.360 nan 0.000 0.453 314 K N 2.224 122.601 120.400 -0.038 0.000 2.471 314 K HA 0.337 4.651 4.320 -0.010 0.000 0.252 314 K C -1.694 174.931 176.600 0.041 0.000 0.938 314 K CA -0.578 55.670 56.287 -0.066 0.000 0.796 314 K CB 1.355 33.881 32.500 0.044 0.000 1.161 314 K HN 0.607 nan 8.250 nan 0.000 0.425 315 S N 1.923 117.593 115.700 -0.051 0.000 2.579 315 S HA 0.691 5.155 4.470 -0.010 0.000 0.272 315 S C -1.576 173.095 174.600 0.119 0.000 1.141 315 S CA -1.056 57.210 58.200 0.111 0.000 0.843 315 S CB 1.016 64.334 63.200 0.198 0.000 1.122 315 S HN 0.718 nan 8.310 nan 0.000 0.468 316 W N 1.284 122.620 121.300 0.060 0.000 3.033 316 W HA 0.807 5.461 4.660 -0.010 0.000 0.336 316 W C -1.461 175.088 176.519 0.051 0.000 1.173 316 W CA -0.643 56.770 57.345 0.114 0.000 1.185 316 W CB 1.179 30.768 29.460 0.215 0.000 1.425 316 W HN 0.970 nan 8.180 nan 0.000 0.536 317 Q N 2.613 122.492 119.800 0.132 0.000 2.389 317 Q HA 0.741 5.075 4.340 -0.010 0.000 0.277 317 Q C -1.653 174.513 176.000 0.278 0.000 1.082 317 Q CA -0.932 54.859 55.803 -0.020 0.000 0.810 317 Q CB 2.449 31.128 28.738 -0.098 0.000 1.374 317 Q HN 0.875 nan 8.270 nan 0.000 0.422 318 A N 3.303 126.274 122.820 0.252 0.000 2.356 318 A HA 0.796 5.110 4.320 -0.010 0.000 0.310 318 A C -1.318 176.413 177.584 0.246 0.000 1.075 318 A CA -0.602 51.626 52.037 0.319 0.000 0.746 318 A CB 1.642 20.885 19.000 0.404 0.000 1.221 318 A HN 0.709 nan 8.150 nan 0.000 0.443 319 R N 1.329 121.977 120.500 0.247 0.000 2.698 319 R HA 0.546 4.880 4.340 -0.010 0.000 0.275 319 R C -2.425 174.041 176.300 0.277 0.000 1.001 319 R CA -0.532 55.700 56.100 0.219 0.000 0.896 319 R CB 1.941 32.324 30.300 0.138 0.000 1.218 319 R HN 0.837 nan 8.270 nan 0.000 0.462 320 Y N 2.026 122.386 120.300 0.101 0.000 2.386 320 Y HA 0.396 4.940 4.550 -0.010 0.000 0.334 320 Y C -1.725 174.181 175.900 0.009 0.000 1.002 320 Y CA -0.827 57.291 58.100 0.031 0.000 1.068 320 Y CB 1.752 40.260 38.460 0.079 0.000 1.203 320 Y HN 0.649 nan 8.280 nan 0.000 0.443 321 D N 5.544 125.512 120.400 -0.719 0.000 2.248 321 D HA 0.487 5.120 4.640 -0.010 0.000 0.246 321 D C -1.533 174.191 176.300 -0.960 0.000 1.027 321 D CA -0.505 53.125 54.000 -0.617 0.000 0.853 321 D CB 2.105 42.722 40.800 -0.305 0.000 1.243 321 D HN 0.436 nan 8.370 nan 0.000 0.462 322 L N 2.677 123.543 121.223 -0.595 0.000 2.406 322 L HA 0.412 4.746 4.340 -0.010 0.000 0.270 322 L C -1.326 175.413 176.870 -0.218 0.000 0.982 322 L CA -0.493 54.062 54.840 -0.476 0.000 0.843 322 L CB 1.437 43.303 42.059 -0.322 0.000 1.225 322 L HN 0.403 nan 8.230 nan 0.000 0.412 323 N N 5.527 124.057 118.700 -0.283 0.000 2.767 323 N HA 0.030 4.764 4.740 -0.010 0.000 0.238 323 N C 0.511 175.897 175.510 -0.207 0.000 1.083 323 N CA -0.451 52.496 53.050 -0.171 0.000 0.964 323 N CB 0.626 39.012 38.487 -0.168 0.000 1.252 323 N HN 0.580 nan 8.380 nan 0.000 0.512 324 L N 2.905 124.081 121.223 -0.077 0.000 2.949 324 L HA 0.067 4.400 4.340 -0.010 0.000 0.263 324 L C 1.287 178.165 176.870 0.012 0.000 1.190 324 L CA 0.430 55.235 54.840 -0.058 0.000 1.022 324 L CB -1.643 40.524 42.059 0.180 0.000 1.313 324 L HN 0.508 nan 8.230 nan 0.000 0.413 325 A N -2.136 120.658 122.820 -0.043 0.000 2.035 325 A HA 0.052 4.365 4.320 -0.010 0.000 0.208 325 A C 2.100 179.687 177.584 0.006 0.000 1.206 325 A CA 0.682 52.727 52.037 0.014 0.000 0.773 325 A CB 0.038 19.044 19.000 0.010 0.000 0.878 325 A HN 0.421 nan 8.150 nan 0.000 0.469 326 S N -0.516 115.142 115.700 -0.071 0.000 2.507 326 S HA -0.035 4.429 4.470 -0.010 0.000 0.235 326 S C 1.261 175.927 174.600 0.110 0.000 0.988 326 S CA 1.554 59.740 58.200 -0.023 0.000 0.944 326 S CB -0.389 62.758 63.200 -0.089 0.000 0.762 326 S HN 0.894 nan 8.310 nan 0.000 0.526 327 Y N -1.209 119.095 120.300 0.006 0.000 3.312 327 Y HA 0.606 5.150 4.550 -0.010 0.000 0.180 327 Y C 1.668 177.582 175.900 0.022 0.000 0.891 327 Y CA -0.476 57.633 58.100 0.014 0.000 1.762 327 Y CB -0.715 37.753 38.460 0.013 0.000 1.441 327 Y HN -0.060 nan 8.280 nan 0.000 0.362 328 G N 2.133 111.266 108.800 0.556 0.000 2.781 328 G HA2 0.188 4.141 3.960 -0.010 0.000 0.157 328 G HA3 0.188 4.141 3.960 -0.010 0.000 0.157 328 G C -0.437 174.568 174.900 0.175 0.000 1.823 328 G CA 0.982 46.234 45.100 0.254 0.000 0.932 328 G HN 0.387 nan 8.290 nan 0.000 0.398 329 V N 0.764 120.776 119.914 0.164 0.000 2.356 329 V HA 0.252 4.366 4.120 -0.010 0.000 0.258 329 V C -1.940 174.258 176.094 0.173 0.000 1.065 329 V CA -1.228 61.162 62.300 0.149 0.000 0.935 329 V CB 0.995 32.890 31.823 0.119 0.000 1.061 329 V HN 0.263 nan 8.190 nan 0.000 0.484 330 P HA 0.040 nan 4.420 nan 0.000 0.296 330 P C 1.151 178.518 177.300 0.112 0.000 1.447 330 P CA 1.065 64.231 63.100 0.110 0.000 0.750 330 P CB -0.177 31.574 31.700 0.085 0.000 1.451 331 G N -2.454 106.453 108.800 0.179 0.000 3.738 331 G HA2 0.094 4.048 3.960 -0.010 0.000 0.241 331 G HA3 0.094 4.048 3.960 -0.010 0.000 0.241 331 G C -0.127 174.908 174.900 0.225 0.000 1.068 331 G CA 0.030 45.219 45.100 0.149 0.000 0.899 331 G HN 0.050 nan 8.290 nan 0.000 0.519 332 L N 1.753 123.135 121.223 0.265 0.000 2.418 332 L HA 0.709 5.043 4.340 -0.010 0.000 0.265 332 L C -0.118 176.840 176.870 0.146 0.000 1.143 332 L CA 0.639 55.621 54.840 0.238 0.000 0.809 332 L CB 1.112 43.346 42.059 0.291 0.000 1.124 332 L HN -0.079 nan 8.230 nan 0.000 0.456 333 T N 2.732 117.326 114.554 0.067 0.000 3.395 333 T HA 0.490 4.833 4.350 -0.010 0.000 0.330 333 T C -0.797 173.883 174.700 -0.034 0.000 1.076 333 T CA -0.347 61.783 62.100 0.051 0.000 1.070 333 T CB 0.925 69.791 68.868 -0.004 0.000 1.119 333 T HN 0.120 nan 8.240 nan 0.000 0.462 337 R N 2.837 123.460 120.500 0.205 0.000 2.651 337 R HA 0.790 5.124 4.340 -0.010 0.000 0.278 337 R C -2.236 174.170 176.300 0.177 0.000 1.010 337 R CA -0.828 55.373 56.100 0.168 0.000 0.896 337 R CB 2.333 32.686 30.300 0.088 0.000 1.211 337 R HN 1.003 nan 8.270 nan 0.000 0.456 338 Y N 3.080 123.394 120.300 0.024 0.000 2.341 338 Y HA 0.594 5.137 4.550 -0.010 0.000 0.338 338 Y C -1.498 174.261 175.900 -0.234 0.000 0.965 338 Y CA -1.265 56.809 58.100 -0.043 0.000 1.108 338 Y CB 1.419 39.880 38.460 0.002 0.000 1.180 338 Y HN 0.643 nan 8.280 nan 0.000 0.458 339 I N 6.119 126.091 120.570 -0.996 0.000 2.533 339 I HA 0.368 4.532 4.170 -0.010 0.000 0.290 339 I C -0.971 174.529 176.117 -1.030 0.000 1.056 339 I CA -0.780 59.909 61.300 -1.018 0.000 1.057 339 I CB 1.973 39.312 38.000 -1.102 0.000 1.240 339 I HN 0.625 nan 8.210 nan 0.000 0.423 340 N N 3.829 121.983 118.700 -0.909 0.000 2.352 340 N HA 0.714 5.448 4.740 -0.010 0.000 0.291 340 N C -1.106 174.446 175.510 0.071 0.000 1.040 340 N CA -0.289 52.510 53.050 -0.419 0.000 0.864 340 N CB 2.618 40.643 38.487 -0.770 0.000 1.440 340 N HN 0.821 nan 8.380 nan 0.000 0.483 341 G N 1.587 110.622 108.800 0.393 0.000 2.519 341 G HA2 0.656 4.610 3.960 -0.010 0.000 0.307 341 G HA3 0.656 4.610 3.960 -0.010 0.000 0.307 341 G C -1.047 174.038 174.900 0.308 0.000 1.266 341 G CA -0.577 44.781 45.100 0.430 0.000 0.970 341 G HN 0.753 nan 8.290 nan 0.000 0.481 342 K N -0.754 119.767 120.400 0.200 0.000 2.428 342 K HA 0.623 4.936 4.320 -0.010 0.000 0.279 342 K C -1.016 175.621 176.600 0.062 0.000 1.041 342 K CA -0.691 55.675 56.287 0.131 0.000 0.887 342 K CB 1.277 33.876 32.500 0.164 0.000 1.535 342 K HN 0.269 nan 8.250 nan 0.000 0.417 343 D N 0.177 120.603 120.400 0.043 0.000 2.800 343 D HA -0.163 4.471 4.640 -0.010 0.000 0.232 343 D C -0.601 175.672 176.300 -0.044 0.000 1.137 343 D CA 1.424 55.432 54.000 0.013 0.000 0.718 343 D CB -1.260 39.559 40.800 0.030 0.000 1.084 343 D HN 0.572 nan 8.370 nan 0.000 0.432 344 I N -1.497 119.031 120.570 -0.070 0.000 2.291 344 I HA 0.467 4.631 4.170 -0.010 0.000 0.290 344 I C -0.567 175.485 176.117 -0.108 0.000 1.050 344 I CA -0.541 60.668 61.300 -0.152 0.000 1.245 344 I CB 1.187 39.062 38.000 -0.209 0.000 1.405 344 I HN -0.224 nan 8.210 nan 0.000 0.478 345 D N 4.895 125.221 120.400 -0.123 0.000 2.481 345 D HA 0.501 5.135 4.640 -0.010 0.000 0.246 345 D C 0.400 176.638 176.300 -0.104 0.000 1.109 345 D CA -0.550 53.407 54.000 -0.072 0.000 0.845 345 D CB 1.948 42.724 40.800 -0.040 0.000 1.160 345 D HN 0.714 nan 8.370 nan 0.000 0.534 346 G N 1.893 110.665 108.800 -0.047 0.000 3.899 346 G HA2 0.052 4.006 3.960 -0.010 0.000 0.293 346 G HA3 0.052 4.006 3.960 -0.010 0.000 0.293 346 G C 0.917 175.832 174.900 0.025 0.000 1.054 346 G CA 0.060 45.144 45.100 -0.027 0.000 0.846 346 G HN 0.508 nan 8.290 nan 0.000 0.525 347 T N -2.383 112.179 114.554 0.012 0.000 3.144 347 T HA 0.341 4.684 4.350 -0.010 0.000 0.249 347 T C 0.818 175.526 174.700 0.012 0.000 1.089 347 T CA -0.051 62.063 62.100 0.023 0.000 0.989 347 T CB 0.251 69.132 68.868 0.022 0.000 0.992 347 T HN 0.163 nan 8.240 nan 0.000 0.540 351 D N 1.851 122.280 120.400 0.049 0.000 2.463 351 D HA -0.246 4.388 4.640 -0.010 0.000 0.165 351 D C 0.830 177.158 176.300 0.046 0.000 1.471 351 D CA 2.795 56.821 54.000 0.044 0.000 1.333 351 D CB -1.274 39.547 40.800 0.035 0.000 1.227 351 D HN 0.765 nan 8.370 nan 0.000 0.427 352 N N -0.423 118.310 118.700 0.054 0.000 2.299 352 N HA 0.042 4.776 4.740 -0.010 0.000 0.187 352 N C 0.148 175.698 175.510 0.067 0.000 1.099 352 N CA 0.143 53.224 53.050 0.052 0.000 0.867 352 N CB -0.144 38.374 38.487 0.051 0.000 0.974 352 N HN 0.147 nan 8.380 nan 0.000 0.477 353 N N 1.050 119.807 118.700 0.095 0.000 2.652 353 N HA 0.055 4.789 4.740 -0.010 0.000 0.259 353 N C 0.711 176.285 175.510 0.107 0.000 1.240 353 N CA -0.017 53.124 53.050 0.150 0.000 0.951 353 N CB 0.447 39.062 38.487 0.212 0.000 1.281 353 N HN 0.079 nan 8.380 nan 0.000 0.507 354 V N 0.259 120.204 119.914 0.052 0.000 2.282 354 V HA -0.251 3.863 4.120 -0.010 0.000 0.249 354 V C 2.469 178.575 176.094 0.020 0.000 1.057 354 V CA 2.330 64.650 62.300 0.033 0.000 1.032 354 V CB -0.926 30.904 31.823 0.011 0.000 0.645 354 V HN 0.430 nan 8.190 nan 0.000 0.447 355 G N -1.620 107.157 108.800 -0.038 0.000 2.453 355 G HA2 -0.268 3.686 3.960 -0.010 0.000 0.215 355 G HA3 -0.268 3.686 3.960 -0.010 0.000 0.215 355 G C 1.481 176.369 174.900 -0.020 0.000 1.201 355 G CA 1.165 46.209 45.100 -0.094 0.000 0.784 355 G HN 0.527 nan 8.290 nan 0.000 0.545 356 Y N 0.650 120.992 120.300 0.069 0.000 2.097 356 Y HA -0.060 4.483 4.550 -0.010 0.000 0.282 356 Y C 2.354 178.320 175.900 0.110 0.000 1.152 356 Y CA 1.256 59.409 58.100 0.088 0.000 1.136 356 Y CB -0.029 38.470 38.460 0.066 0.000 0.975 356 Y HN 0.051 nan 8.280 nan 0.000 0.498 357 K N 1.716 122.272 120.400 0.260 0.000 3.187 357 K HA -0.142 4.172 4.320 -0.010 0.000 0.274 357 K C -0.724 175.955 176.600 0.132 0.000 0.790 357 K CA 0.482 56.873 56.287 0.174 0.000 1.041 357 K CB -1.020 31.555 32.500 0.124 0.000 0.976 357 K HN 0.271 nan 8.250 nan 0.000 0.438 358 N N -0.120 118.672 118.700 0.153 0.000 3.321 358 N HA -0.033 4.701 4.740 -0.010 0.000 0.217 358 N C -1.390 174.208 175.510 0.147 0.000 1.405 358 N CA -0.537 52.572 53.050 0.099 0.000 0.799 358 N CB -0.137 38.382 38.487 0.054 0.000 1.619 358 N HN 0.152 nan 8.380 nan 0.000 0.648 359 Y N 2.229 122.486 120.300 -0.072 0.000 2.654 359 Y HA 0.344 4.887 4.550 -0.010 0.000 0.317 359 Y C 1.127 176.885 175.900 -0.236 0.000 0.905 359 Y CA 0.936 58.934 58.100 -0.169 0.000 0.918 359 Y CB 0.120 38.440 38.460 -0.235 0.000 1.421 359 Y HN 0.600 nan 8.280 nan 0.000 0.569 360 G N -0.094 108.719 108.800 0.020 0.000 2.255 360 G HA2 -0.244 3.710 3.960 -0.010 0.000 0.196 360 G HA3 -0.244 3.710 3.960 -0.010 0.000 0.196 360 G C -0.156 174.793 174.900 0.081 0.000 0.998 360 G CA -0.260 44.835 45.100 -0.008 0.000 0.656 360 G HN 0.280 nan 8.290 nan 0.000 0.490 361 Y N 1.703 122.123 120.300 0.199 0.000 2.810 361 Y HA 0.270 4.814 4.550 -0.010 0.000 0.332 361 Y C 1.655 177.580 175.900 0.041 0.000 1.243 361 Y CA 0.496 58.642 58.100 0.077 0.000 1.537 361 Y CB 0.711 39.175 38.460 0.006 0.000 1.265 361 Y HN 0.324 nan 8.280 nan 0.000 0.572 362 G N 2.097 111.011 108.800 0.190 0.000 2.890 362 G HA2 0.155 4.109 3.960 -0.010 0.000 0.189 362 G HA3 0.155 4.109 3.960 -0.010 0.000 0.189 362 G C 0.368 175.308 174.900 0.067 0.000 1.342 362 G CA -0.294 44.868 45.100 0.103 0.000 1.026 362 G HN 0.558 nan 8.290 nan 0.000 0.579 363 E N -0.475 119.752 120.200 0.046 0.000 2.006 363 E HA -0.052 4.292 4.350 -0.010 0.000 0.192 363 E C 0.124 176.736 176.600 0.020 0.000 0.993 363 E CA 1.701 58.119 56.400 0.030 0.000 0.808 363 E CB -0.002 29.715 29.700 0.029 0.000 0.764 363 E HN 0.387 nan 8.360 nan 0.000 0.449 364 D N -0.371 120.043 120.400 0.023 0.000 2.323 364 D HA 0.365 4.999 4.640 -0.010 0.000 0.242 364 D C -0.642 175.671 176.300 0.022 0.000 1.347 364 D CA -0.213 53.798 54.000 0.018 0.000 0.988 364 D CB 0.788 41.602 40.800 0.024 0.000 1.314 364 D HN 0.249 nan 8.370 nan 0.000 0.564 365 G N 2.201 111.007 108.800 0.010 0.000 2.434 365 G HA2 0.716 4.670 3.960 -0.010 0.000 0.330 365 G HA3 0.716 4.670 3.960 -0.010 0.000 0.330 365 G C -0.883 174.009 174.900 -0.013 0.000 1.155 365 G CA -0.876 44.228 45.100 0.006 0.000 0.917 365 G HN 0.543 nan 8.290 nan 0.000 0.493 366 K N -0.366 120.035 120.400 0.002 0.000 2.556 366 K HA 0.651 4.965 4.320 -0.010 0.000 0.274 366 K C -1.234 175.439 176.600 0.122 0.000 0.966 366 K CA -1.084 55.236 56.287 0.055 0.000 0.865 366 K CB 2.019 34.589 32.500 0.118 0.000 1.444 366 K HN 1.006 nan 8.250 nan 0.000 0.433 367 H N -1.634 117.435 119.070 -0.002 0.000 2.932 367 H HA 0.495 5.045 4.556 -0.010 0.000 0.307 367 H C -1.538 173.826 175.328 0.060 0.000 1.391 367 H CA -1.209 54.800 56.048 -0.066 0.000 1.130 367 H CB 1.912 31.530 29.762 -0.241 0.000 1.836 367 H HN 0.910 nan 8.280 nan 0.000 0.522 368 H N -0.320 118.645 119.070 -0.175 0.000 3.038 368 H HA 0.462 5.012 4.556 -0.010 0.000 0.362 368 H C -1.676 173.579 175.328 -0.120 0.000 1.167 368 H CA -0.806 55.128 56.048 -0.191 0.000 1.197 368 H CB 2.690 32.340 29.762 -0.187 0.000 1.840 368 H HN 0.893 nan 8.280 nan 0.000 0.540 369 E N 2.008 122.194 120.200 -0.023 0.000 2.272 369 E HA 0.315 4.659 4.350 -0.010 0.000 0.269 369 E C -1.338 175.303 176.600 0.069 0.000 0.877 369 E CA -0.737 55.732 56.400 0.116 0.000 0.755 369 E CB 2.607 32.545 29.700 0.396 0.000 1.192 369 E HN 0.650 nan 8.360 nan 0.000 0.422 370 T N 3.484 118.183 114.554 0.241 0.000 2.809 370 T HA 0.399 4.742 4.350 -0.010 0.000 0.296 370 T C -1.035 173.927 174.700 0.436 0.000 1.015 370 T CA -0.579 61.710 62.100 0.316 0.000 0.954 370 T CB 0.066 69.146 68.868 0.355 0.000 0.950 370 T HN 0.524 nan 8.240 nan 0.000 0.450 371 N N 3.981 122.858 118.700 0.295 0.000 2.421 371 N HA 0.572 5.306 4.740 -0.010 0.000 0.285 371 N C -1.197 174.485 175.510 0.286 0.000 1.027 371 N CA -0.775 52.430 53.050 0.258 0.000 0.918 371 N CB 1.861 40.434 38.487 0.143 0.000 1.152 371 N HN 0.449 nan 8.380 nan 0.000 0.485 372 L N 1.749 123.150 121.223 0.296 0.000 2.343 372 L HA 0.413 4.746 4.340 -0.010 0.000 0.278 372 L C -0.854 176.123 176.870 0.178 0.000 0.996 372 L CA -0.354 54.661 54.840 0.291 0.000 0.831 372 L CB 1.371 43.684 42.059 0.423 0.000 1.232 372 L HN 0.557 nan 8.230 nan 0.000 0.413 373 E N 3.812 124.095 120.200 0.139 0.000 2.238 373 E HA 0.857 5.201 4.350 -0.010 0.000 0.267 373 E C -1.573 175.040 176.600 0.021 0.000 0.887 373 E CA -0.748 55.693 56.400 0.068 0.000 0.769 373 E CB 1.918 31.645 29.700 0.046 0.000 1.187 373 E HN 0.758 nan 8.360 nan 0.000 0.416 374 A N 3.895 126.693 122.820 -0.036 0.000 2.556 374 A HA 0.780 5.094 4.320 -0.010 0.000 0.294 374 A C -1.394 176.127 177.584 -0.107 0.000 1.091 374 A CA -0.692 51.240 52.037 -0.175 0.000 0.704 374 A CB 1.886 20.742 19.000 -0.241 0.000 1.300 374 A HN 0.528 nan 8.150 nan 0.000 0.406 375 K N 0.155 120.473 120.400 -0.136 0.000 2.578 375 K HA 0.514 4.828 4.320 -0.010 0.000 0.269 375 K C -2.594 174.054 176.600 0.080 0.000 0.941 375 K CA -0.523 55.764 56.287 -0.001 0.000 0.847 375 K CB 1.915 34.415 32.500 0.001 0.000 1.397 375 K HN 0.925 nan 8.250 nan 0.000 0.422 376 Y N 1.967 122.279 120.300 0.020 0.000 2.441 376 Y HA 0.486 5.030 4.550 -0.010 0.000 0.334 376 Y C -1.981 173.994 175.900 0.124 0.000 1.061 376 Y CA -0.641 57.489 58.100 0.050 0.000 1.032 376 Y CB 1.843 40.324 38.460 0.034 0.000 1.266 376 Y HN 0.207 nan 8.280 nan 0.000 0.441 377 V N 6.574 126.110 119.914 -0.630 0.000 2.376 377 V HA 0.195 4.309 4.120 -0.010 0.000 0.287 377 V C -0.305 175.317 176.094 -0.787 0.000 1.015 377 V CA -1.065 60.947 62.300 -0.479 0.000 0.834 377 V CB 1.383 33.079 31.823 -0.212 0.000 1.001 377 V HN 0.692 nan 8.190 nan 0.000 0.428 378 V N 6.077 125.631 119.914 -0.600 0.000 2.188 378 V HA -0.134 3.980 4.120 -0.010 0.000 0.222 378 V C 2.091 178.110 176.094 -0.125 0.000 1.613 378 V CA 0.599 62.718 62.300 -0.302 0.000 1.588 378 V CB -1.336 30.500 31.823 0.022 0.000 1.521 378 V HN 0.968 nan 8.190 nan 0.000 0.487 379 Q N 0.795 120.502 119.800 -0.155 0.000 2.274 379 Q HA -0.268 4.066 4.340 -0.010 0.000 0.220 379 Q C 0.809 176.812 176.000 0.005 0.000 1.043 379 Q CA 2.165 57.943 55.803 -0.041 0.000 0.964 379 Q CB -0.063 28.683 28.738 0.014 0.000 1.051 379 Q HN 0.785 nan 8.270 nan 0.000 0.425 380 S N -3.043 112.675 115.700 0.031 0.000 2.567 380 S HA 0.655 5.119 4.470 -0.010 0.000 0.270 380 S C -0.213 174.417 174.600 0.050 0.000 1.152 380 S CA -0.306 57.918 58.200 0.039 0.000 0.835 380 S CB 2.300 65.523 63.200 0.038 0.000 1.115 380 S HN 0.649 nan 8.310 nan 0.000 0.459 381 G N 1.650 110.478 108.800 0.045 0.000 2.298 381 G HA2 0.091 4.045 3.960 -0.010 0.000 0.309 381 G HA3 0.091 4.045 3.960 -0.010 0.000 0.309 381 G C -2.822 172.105 174.900 0.046 0.000 1.279 381 G CA -0.577 44.551 45.100 0.046 0.000 1.042 381 G HN 0.525 nan 8.290 nan 0.000 0.480 382 P HA 0.369 nan 4.420 nan 0.000 0.231 382 P C 0.371 177.685 177.300 0.023 0.000 1.158 382 P CA 1.908 65.029 63.100 0.035 0.000 0.763 382 P CB 0.322 32.037 31.700 0.026 0.000 0.805 383 A N -0.594 122.237 122.820 0.018 0.000 3.300 383 A HA 0.213 4.527 4.320 -0.010 0.000 0.300 383 A C 1.203 178.811 177.584 0.040 0.000 1.099 383 A CA -0.540 51.479 52.037 -0.031 0.000 0.846 383 A CB 0.025 18.958 19.000 -0.113 0.000 1.255 383 A HN -0.113 nan 8.150 nan 0.000 0.519 384 K N 0.406 120.863 120.400 0.096 0.000 2.002 384 K HA -0.140 4.174 4.320 -0.010 0.000 0.209 384 K C 0.068 176.704 176.600 0.060 0.000 1.048 384 K CA 1.876 58.206 56.287 0.070 0.000 0.930 384 K CB 0.081 32.619 32.500 0.063 0.000 0.714 384 K HN 0.503 nan 8.250 nan 0.000 0.438 385 D N 1.003 121.487 120.400 0.140 0.000 2.395 385 D HA 0.025 4.659 4.640 -0.010 0.000 0.226 385 D C -0.390 175.993 176.300 0.139 0.000 1.146 385 D CA -0.144 53.916 54.000 0.100 0.000 0.830 385 D CB 0.041 40.883 40.800 0.071 0.000 0.958 385 D HN 0.079 nan 8.370 nan 0.000 0.501 386 L N 1.374 122.654 121.223 0.094 0.000 2.597 386 L HA 0.091 4.425 4.340 -0.010 0.000 0.271 386 L C 0.037 176.871 176.870 -0.061 0.000 1.157 386 L CA 0.178 54.994 54.840 -0.040 0.000 0.928 386 L CB 0.423 42.402 42.059 -0.134 0.000 1.216 386 L HN -0.199 nan 8.230 nan 0.000 0.481 387 S N 5.391 121.018 115.700 -0.121 0.000 2.498 387 S HA 0.649 5.112 4.470 -0.010 0.000 0.317 387 S C -0.770 173.754 174.600 -0.125 0.000 1.090 387 S CA -0.574 57.582 58.200 -0.073 0.000 1.089 387 S CB 0.217 63.387 63.200 -0.050 0.000 0.997 387 S HN 0.365 nan 8.310 nan 0.000 0.470 388 F N 3.442 123.412 119.950 0.034 0.000 2.422 388 F HA 0.668 5.189 4.527 -0.010 0.000 0.333 388 F C 0.679 176.502 175.800 0.039 0.000 1.095 388 F CA -0.722 57.313 58.000 0.060 0.000 1.038 388 F CB 1.535 40.596 39.000 0.101 0.000 1.156 388 F HN 0.519 nan 8.300 nan 0.000 0.483 389 R N 4.056 124.670 120.500 0.189 0.000 2.584 389 R HA 0.687 5.021 4.340 -0.010 0.000 0.276 389 R C -1.676 174.648 176.300 0.040 0.000 1.046 389 R CA -0.673 55.480 56.100 0.090 0.000 0.906 389 R CB 1.826 32.151 30.300 0.041 0.000 1.215 389 R HN 0.817 nan 8.270 nan 0.000 0.449 390 I N 0.132 120.708 120.570 0.009 0.000 2.603 390 I HA 0.649 4.812 4.170 -0.010 0.000 0.300 390 I C -1.058 175.016 176.117 -0.072 0.000 1.017 390 I CA -1.080 60.182 61.300 -0.063 0.000 1.098 390 I CB 2.267 40.329 38.000 0.103 0.000 1.279 390 I HN 0.541 nan 8.210 nan 0.000 0.437 391 R N 4.666 125.058 120.500 -0.179 0.000 2.539 391 R HA 0.338 4.672 4.340 -0.010 0.000 0.295 391 R C -1.349 174.892 176.300 -0.098 0.000 1.138 391 R CA -0.550 55.497 56.100 -0.088 0.000 0.936 391 R CB 2.094 32.355 30.300 -0.066 0.000 1.182 391 R HN 0.700 nan 8.270 nan 0.000 0.459 392 Q N 2.097 121.883 119.800 -0.023 0.000 2.333 392 Q HA 0.655 4.989 4.340 -0.010 0.000 0.268 392 Q C -1.414 174.441 176.000 -0.242 0.000 1.007 392 Q CA -0.475 55.237 55.803 -0.152 0.000 0.810 392 Q CB 2.053 30.661 28.738 -0.216 0.000 1.264 392 Q HN 0.711 nan 8.270 nan 0.000 0.452 393 A N 4.296 126.953 122.820 -0.272 0.000 2.337 393 A HA 0.667 4.981 4.320 -0.010 0.000 0.329 393 A C -1.612 175.834 177.584 -0.231 0.000 1.146 393 A CA -0.528 51.449 52.037 -0.100 0.000 0.800 393 A CB 0.994 20.034 19.000 0.067 0.000 1.220 393 A HN 0.763 nan 8.150 nan 0.000 0.472 394 W N 1.833 123.178 121.300 0.074 0.000 2.424 394 W HA 0.351 5.005 4.660 -0.010 0.000 0.318 394 W C -0.663 175.863 176.519 0.012 0.000 1.016 394 W CA -0.270 57.093 57.345 0.030 0.000 1.268 394 W CB 1.595 31.084 29.460 0.049 0.000 1.297 394 W HN 0.927 nan 8.180 nan 0.000 0.428 395 H N 3.244 122.306 119.070 -0.014 0.000 2.495 395 H HA 0.570 5.120 4.556 -0.010 0.000 0.348 395 H C -0.585 174.619 175.328 -0.207 0.000 1.113 395 H CA -0.180 55.765 56.048 -0.170 0.000 1.195 395 H CB 1.053 30.588 29.762 -0.379 0.000 1.521 395 H HN 0.185 nan 8.280 nan 0.000 0.509 396 R N 3.133 123.155 120.500 -0.797 0.000 2.621 396 R HA 0.789 5.123 4.340 -0.010 0.000 0.284 396 R C -1.400 174.505 176.300 -0.659 0.000 0.998 396 R CA -0.813 54.934 56.100 -0.589 0.000 0.895 396 R CB 2.009 32.023 30.300 -0.477 0.000 1.195 396 R HN 0.707 nan 8.270 nan 0.000 0.450 397 A N 1.960 124.593 122.820 -0.312 0.000 2.583 397 A HA 0.609 4.923 4.320 -0.010 0.000 0.289 397 A C -1.180 176.390 177.584 -0.023 0.000 1.151 397 A CA -0.876 51.081 52.037 -0.134 0.000 0.695 397 A CB 1.668 20.633 19.000 -0.058 0.000 1.290 397 A HN 0.768 nan 8.150 nan 0.000 0.419 398 N N -0.500 118.210 118.700 0.017 0.000 2.472 398 N HA 0.548 5.282 4.740 -0.010 0.000 0.289 398 N C 0.801 176.326 175.510 0.025 0.000 1.156 398 N CA 0.004 53.070 53.050 0.028 0.000 0.940 398 N CB 1.364 39.876 38.487 0.041 0.000 1.200 398 N HN 0.897 nan 8.380 nan 0.000 0.511 399 A N 0.533 123.367 122.820 0.024 0.000 1.997 399 A HA -0.254 4.060 4.320 -0.010 0.000 0.221 399 A C 1.364 178.967 177.584 0.032 0.000 1.172 399 A CA 2.006 54.057 52.037 0.023 0.000 0.645 399 A CB -0.889 18.123 19.000 0.020 0.000 0.813 399 A HN 0.783 nan 8.150 nan 0.000 0.454 400 D N -1.308 119.115 120.400 0.038 0.000 2.178 400 D HA -0.120 4.513 4.640 -0.010 0.000 0.202 400 D C 2.092 178.438 176.300 0.078 0.000 0.974 400 D CA 1.048 55.080 54.000 0.054 0.000 0.841 400 D CB -0.207 40.620 40.800 0.045 0.000 0.953 400 D HN 0.489 nan 8.370 nan 0.000 0.478 401 Q N 0.019 119.847 119.800 0.046 0.000 2.084 401 Q HA -0.123 4.211 4.340 -0.010 0.000 0.202 401 Q C 1.386 177.455 176.000 0.114 0.000 0.978 401 Q CA 1.882 57.703 55.803 0.029 0.000 0.844 401 Q CB -0.040 28.645 28.738 -0.089 0.000 0.898 401 Q HN 0.371 nan 8.270 nan 0.000 0.426 402 G N 0.077 108.918 108.800 0.068 0.000 2.194 402 G HA2 -0.256 3.698 3.960 -0.010 0.000 0.236 402 G HA3 -0.256 3.698 3.960 -0.010 0.000 0.236 402 G C 0.522 175.408 174.900 -0.024 0.000 0.987 402 G CA 0.461 45.570 45.100 0.016 0.000 0.635 402 G HN 0.510 nan 8.290 nan 0.000 0.520 403 E N 0.498 120.754 120.200 0.094 0.000 2.538 403 E HA 0.440 4.784 4.350 -0.010 0.000 0.207 403 E C 1.413 178.131 176.600 0.197 0.000 1.002 403 E CA -0.054 56.435 56.400 0.149 0.000 0.952 403 E CB 0.791 30.673 29.700 0.304 0.000 1.031 403 E HN 1.339 nan 8.360 nan 0.000 0.476 404 G N 2.218 111.092 108.800 0.124 0.000 3.032 404 G HA2 -0.251 3.703 3.960 -0.010 0.000 0.348 404 G HA3 -0.251 3.703 3.960 -0.010 0.000 0.348 404 G C -0.644 174.303 174.900 0.078 0.000 1.541 404 G CA -0.455 44.689 45.100 0.073 0.000 1.020 404 G HN 0.194 nan 8.290 nan 0.000 0.562 405 D N 1.777 122.171 120.400 -0.010 0.000 2.371 405 D HA 0.348 4.981 4.640 -0.010 0.000 0.256 405 D C 0.662 176.911 176.300 -0.084 0.000 1.193 405 D CA 0.653 54.615 54.000 -0.063 0.000 0.881 405 D CB 1.021 41.789 40.800 -0.052 0.000 1.143 405 D HN 0.351 nan 8.370 nan 0.000 0.473 406 Q N 1.641 121.338 119.800 -0.171 0.000 2.501 406 Q HA 0.439 4.773 4.340 -0.010 0.000 0.288 406 Q C -0.743 175.115 176.000 -0.237 0.000 1.051 406 Q CA -0.952 54.679 55.803 -0.287 0.000 0.788 406 Q CB 2.549 30.874 28.738 -0.689 0.000 1.469 406 Q HN 0.562 nan 8.270 nan 0.000 0.416 407 N N -0.724 117.855 118.700 -0.203 0.000 2.905 407 N HA 0.105 4.839 4.740 -0.010 0.000 0.255 407 N C -1.221 174.131 175.510 -0.263 0.000 1.199 407 N CA -0.512 52.401 53.050 -0.228 0.000 0.911 407 N CB 1.210 39.592 38.487 -0.176 0.000 1.550 407 N HN 0.591 nan 8.380 nan 0.000 0.599 408 E N 1.096 121.157 120.200 -0.233 0.000 2.212 408 E HA 0.637 4.981 4.350 -0.010 0.000 0.270 408 E C -1.436 175.038 176.600 -0.210 0.000 0.956 408 E CA -0.843 55.402 56.400 -0.259 0.000 0.825 408 E CB 1.903 31.543 29.700 -0.099 0.000 1.167 408 E HN 0.307 nan 8.360 nan 0.000 0.400 409 F N 1.348 121.043 119.950 -0.425 0.000 2.520 409 F HA 0.520 5.041 4.527 -0.010 0.000 0.322 409 F C -0.966 174.684 175.800 -0.251 0.000 1.103 409 F CA -0.943 56.872 58.000 -0.308 0.000 0.926 409 F CB 1.780 40.618 39.000 -0.270 0.000 1.154 409 F HN 0.454 nan 8.300 nan 0.000 0.453 410 R N 6.682 126.601 120.500 -0.968 0.000 2.473 410 R HA 0.423 4.757 4.340 -0.010 0.000 0.303 410 R C -1.809 173.998 176.300 -0.821 0.000 1.002 410 R CA -0.922 54.747 56.100 -0.718 0.000 0.884 410 R CB 1.967 32.091 30.300 -0.293 0.000 1.173 410 R HN 0.559 nan 8.270 nan 0.000 0.464 411 L N 6.295 127.176 121.223 -0.570 0.000 2.276 411 L HA 0.530 4.863 4.340 -0.010 0.000 0.286 411 L C -0.986 175.887 176.870 0.005 0.000 1.024 411 L CA -0.300 54.411 54.840 -0.215 0.000 0.826 411 L CB 0.905 42.996 42.059 0.053 0.000 1.211 411 L HN 0.717 nan 8.230 nan 0.000 0.422 412 I N 6.942 127.540 120.570 0.046 0.000 2.420 412 I HA 0.253 4.417 4.170 -0.010 0.000 0.282 412 I C 0.003 176.150 176.117 0.050 0.000 1.019 412 I CA -0.841 60.529 61.300 0.116 0.000 1.130 412 I CB 1.817 39.898 38.000 0.135 0.000 1.262 412 I HN 0.368 nan 8.210 nan 0.000 0.454 413 V N 1.776 121.694 119.914 0.007 0.000 2.370 413 V HA 0.614 4.728 4.120 -0.010 0.000 0.283 413 V C -0.785 175.216 176.094 -0.155 0.000 1.023 413 V CA -0.160 62.026 62.300 -0.190 0.000 0.857 413 V CB 1.603 33.228 31.823 -0.330 0.000 0.985 413 V HN 0.467 nan 8.190 nan 0.000 0.443 414 D N 3.726 124.030 120.400 -0.160 0.000 2.350 414 D HA 0.493 5.127 4.640 -0.010 0.000 0.245 414 D C -1.417 174.889 176.300 0.009 0.000 1.036 414 D CA -0.019 53.938 54.000 -0.072 0.000 0.848 414 D CB 2.250 43.018 40.800 -0.054 0.000 1.307 414 D HN 0.845 nan 8.370 nan 0.000 0.469 415 Y N 2.410 122.636 120.300 -0.124 0.000 2.315 415 Y HA 0.319 4.863 4.550 -0.010 0.000 0.324 415 Y C -2.666 173.205 175.900 -0.049 0.000 1.062 415 Y CA -2.119 55.927 58.100 -0.091 0.000 1.159 415 Y CB 2.416 40.825 38.460 -0.086 0.000 1.145 415 Y HN 0.159 nan 8.280 nan 0.000 0.442 416 P HA 0.217 nan 4.420 nan 0.000 0.290 416 P C -1.435 175.574 177.300 -0.484 0.000 1.276 416 P CA -0.359 62.557 63.100 -0.307 0.000 0.808 416 P CB 2.206 33.813 31.700 -0.156 0.000 0.966 417 L N 2.466 123.515 121.223 -0.289 0.000 2.319 417 L HA 0.317 4.651 4.340 -0.010 0.000 0.281 417 L C 0.406 177.223 176.870 -0.087 0.000 1.005 417 L CA -0.240 54.468 54.840 -0.221 0.000 0.828 417 L CB 1.573 43.546 42.059 -0.144 0.000 1.227 417 L HN 0.424 nan 8.230 nan 0.000 0.415 418 S N 4.472 120.136 115.700 -0.061 0.000 2.429 418 S HA 0.606 5.070 4.470 -0.010 0.000 0.302 418 S C 0.780 175.409 174.600 0.048 0.000 1.115 418 S CA -0.580 57.626 58.200 0.010 0.000 1.095 418 S CB 0.605 63.813 63.200 0.013 0.000 0.987 418 S HN 0.470 nan 8.310 nan 0.000 0.474 419 I N 3.971 124.582 120.570 0.070 0.000 5.672 419 I HA 0.240 4.404 4.170 -0.010 0.000 0.229 419 I C 0.214 176.395 176.117 0.108 0.000 0.911 419 I CA -0.499 60.847 61.300 0.077 0.000 1.682 419 I CB -0.306 37.728 38.000 0.058 0.000 1.427 419 I HN 0.463 nan 8.210 nan 0.000 0.459 420 L N 2.298 123.571 121.223 0.084 0.000 2.513 420 L HA -0.004 4.330 4.340 -0.010 0.000 0.272 420 L C -0.433 176.488 176.870 0.086 0.000 1.187 420 L CA 0.164 55.032 54.840 0.047 0.000 0.895 420 L CB -0.470 41.629 42.059 0.067 0.000 1.147 420 L HN 0.519 nan 8.230 nan 0.000 0.483 421 H N 1.020 120.119 119.070 0.048 0.000 2.439 421 H HA 0.495 5.045 4.556 -0.010 0.000 0.239 421 H C -0.808 174.544 175.328 0.039 0.000 1.432 421 H CA -0.673 55.394 56.048 0.032 0.000 1.373 421 H CB 0.071 29.834 29.762 0.001 0.000 1.463 421 H HN 0.578 nan 8.280 nan 0.000 0.530 422 H N 2.895 121.957 119.070 -0.015 0.000 3.222 422 H HA 0.115 4.666 4.556 -0.009 0.000 0.315 422 H C -1.469 173.814 175.328 -0.075 0.000 1.116 422 H CA -0.764 55.232 56.048 -0.087 0.000 1.511 422 H CB 0.486 30.173 29.762 -0.125 0.000 2.059 422 H HN 0.920 nan 8.280 nan 0.000 0.420 423 H N 2.531 121.791 119.070 0.317 0.000 2.502 423 H HA 0.329 4.878 4.556 -0.011 0.000 0.338 423 H C -0.931 174.537 175.328 0.234 0.000 1.155 423 H CA -0.694 55.447 56.048 0.155 0.000 1.237 423 H CB 2.044 31.843 29.762 0.061 0.000 1.534 423 H HN 0.686 nan 8.280 nan 0.000 0.523 424 H N 1.699 120.888 119.070 0.199 0.000 2.360 424 H HA 0.203 4.752 4.556 -0.011 0.000 0.233 424 H C -0.616 174.882 175.328 0.283 0.000 1.473 424 H CA -0.223 55.956 56.048 0.218 0.000 1.352 424 H CB -0.123 29.713 29.762 0.124 0.000 1.493 424 H HN 0.846 nan 8.280 nan 0.000 0.533 425 H N 0.293 119.636 119.070 0.455 0.000 3.780 425 H HA 0.125 4.675 4.556 -0.011 0.000 0.266 425 H C 0.106 175.564 175.328 0.217 0.000 1.144 425 H CA 0.213 56.392 56.048 0.218 0.000 1.176 425 H CB 0.767 30.550 29.762 0.034 0.000 1.690 425 H HN 0.626 nan 8.280 nan 0.000 0.835 426 H N 0.000 119.403 119.070 0.555 0.000 2.539 426 H HA 0.000 4.550 4.556 -0.010 0.000 0.296 426 H CA 0.000 56.336 56.048 0.480 0.000 1.023 426 H CB 0.000 nan 29.762 nan 0.000 1.292 426 H HN 0.000 nan 8.280 nan 0.000 0.496