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 2pj0_1_C DATA FIRST_RESID 6 DATA SEQUENCE GHSYEKYNNW ETIEAWTKQV TSENPDLISR TAIGTTFLGN NIYLLKVGKP DATA SEQUENCE GPNKPAIFMD cGFHAREWIS HAFcQWFVRE AVLTYGYESH MTEFLNKLDF DATA SEQUENCE YVLPVLNIDG YIYTWTKNRM WRKTRSTNAG TTcIGTDPNR NFDAGWcTTG DATA SEQUENCE ASTDPcDETY cGSAAESEKE TKALADFIRN NSSIKAYLTI HSYSQMILYP DATA SEQUENCE YSYDYKLPEN NAELNNLAKA AVKELATLYG TKYTYGPGAT TIYPAAGGSD DATA SEQUENCE DWAYDQGIKY SFTFELRDKG RYGFILPESQ IQATCEETML AIKYVTNYVL DATA SEQUENCE GHL 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.889 174.900 -0.018 0.000 0.946 6 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 7 H N 1.178 120.189 119.070 -0.099 0.000 2.652 7 H HA 0.661 5.217 4.556 -0.000 0.000 0.349 7 H C -0.699 174.504 175.328 -0.208 0.000 1.099 7 H CA 0.787 56.728 56.048 -0.177 0.000 1.417 7 H CB 1.741 31.384 29.762 -0.199 0.000 1.457 7 H HN 0.490 nan 8.280 nan 0.000 0.568 8 S N 3.884 119.087 115.700 -0.828 0.000 2.548 8 S HA 0.196 4.666 4.470 -0.000 0.000 0.276 8 S C -0.238 173.950 174.600 -0.687 0.000 1.129 8 S CA -0.681 57.196 58.200 -0.538 0.000 0.931 8 S CB 0.622 63.689 63.200 -0.222 0.000 1.068 8 S HN 0.581 nan 8.310 nan 0.000 0.480 9 Y N 1.734 121.887 120.300 -0.245 0.000 2.571 9 Y HA 0.232 4.782 4.550 -0.000 0.000 0.294 9 Y C 2.166 178.135 175.900 0.114 0.000 1.141 9 Y CA 0.369 58.426 58.100 -0.072 0.000 1.308 9 Y CB 0.327 38.745 38.460 -0.069 0.000 1.002 9 Y HN 0.598 nan 8.280 nan 0.000 0.551 10 E N 0.195 120.484 120.200 0.148 0.000 2.501 10 E HA 0.098 4.447 4.350 -0.000 0.000 0.201 10 E C -0.251 176.307 176.600 -0.069 0.000 1.016 10 E CA 0.246 56.709 56.400 0.105 0.000 0.920 10 E CB 0.327 30.101 29.700 0.124 0.000 1.023 10 E HN 0.098 nan 8.360 nan 0.000 0.474 11 K N -0.114 120.210 120.400 -0.128 0.000 2.400 11 K HA 0.310 4.630 4.320 -0.000 0.000 0.246 11 K C -0.738 175.771 176.600 -0.151 0.000 0.995 11 K CA -0.996 55.193 56.287 -0.163 0.000 0.840 11 K CB 0.642 33.103 32.500 -0.065 0.000 1.293 11 K HN -0.142 nan 8.250 nan 0.000 0.445 12 Y N 1.081 121.480 120.300 0.165 0.000 2.359 12 Y HA 0.196 4.746 4.550 -0.000 0.000 0.334 12 Y C 0.707 176.762 175.900 0.258 0.000 1.058 12 Y CA -0.072 58.162 58.100 0.223 0.000 1.244 12 Y CB 0.393 39.042 38.460 0.316 0.000 1.187 12 Y HN 0.220 nan 8.280 nan 0.000 0.510 13 N N 3.278 122.130 118.700 0.254 0.000 2.399 13 N HA 0.138 4.878 4.740 -0.000 0.000 0.295 13 N C -0.532 174.817 175.510 -0.268 0.000 1.048 13 N CA -0.727 52.314 53.050 -0.016 0.000 0.886 13 N CB 1.305 39.724 38.487 -0.113 0.000 1.185 13 N HN 0.671 nan 8.380 nan 0.000 0.487 14 N N 0.501 118.634 118.700 -0.945 0.000 2.317 14 N HA -0.045 4.695 4.740 -0.000 0.000 0.245 14 N C 1.058 176.337 175.510 -0.386 0.000 1.294 14 N CA -0.495 51.706 53.050 -1.416 0.000 0.924 14 N CB 0.960 38.511 38.487 -1.560 0.000 1.186 14 N HN 0.678 nan 8.380 nan 0.000 0.495 15 W N -0.015 121.072 121.300 -0.354 0.000 2.358 15 W HA -0.203 4.457 4.660 -0.000 0.000 0.303 15 W C 1.333 177.838 176.519 -0.024 0.000 1.208 15 W CA 1.810 59.149 57.345 -0.011 0.000 1.274 15 W CB 0.035 29.547 29.460 0.087 0.000 1.138 15 W HN 0.730 nan 8.180 nan 0.000 0.515 16 E N 0.357 120.409 120.200 -0.247 0.000 2.118 16 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 16 E C 2.001 178.411 176.600 -0.316 0.000 0.992 16 E CA 2.710 58.927 56.400 -0.304 0.000 0.804 16 E CB -0.685 28.928 29.700 -0.145 0.000 0.741 16 E HN 0.040 nan 8.360 nan 0.000 0.458 17 T N 0.379 114.783 114.554 -0.251 0.000 2.857 17 T HA -0.003 4.346 4.350 -0.000 0.000 0.266 17 T C 1.882 176.515 174.700 -0.110 0.000 1.048 17 T CA 1.247 63.256 62.100 -0.152 0.000 1.139 17 T CB -0.184 68.611 68.868 -0.121 0.000 0.874 17 T HN 0.167 nan 8.240 nan 0.000 0.455 18 I N 0.933 121.399 120.570 -0.174 0.000 2.315 18 I HA -0.118 4.051 4.170 -0.000 0.000 0.248 18 I C 2.701 178.640 176.117 -0.297 0.000 1.117 18 I CA 1.213 62.451 61.300 -0.103 0.000 1.404 18 I CB -0.358 37.634 38.000 -0.013 0.000 1.071 18 I HN 0.336 nan 8.210 nan 0.000 0.419 19 E N 1.616 121.343 120.200 -0.789 0.000 2.031 19 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 19 E C 2.302 178.632 176.600 -0.449 0.000 0.994 19 E CA 1.503 57.440 56.400 -0.771 0.000 0.800 19 E CB -0.047 29.144 29.700 -0.848 0.000 0.752 19 E HN 0.458 nan 8.360 nan 0.000 0.447 20 A N 0.463 123.092 122.820 -0.319 0.000 1.972 20 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 20 A C 1.853 179.314 177.584 -0.205 0.000 1.169 20 A CA 1.367 53.269 52.037 -0.226 0.000 0.635 20 A CB -1.115 17.794 19.000 -0.153 0.000 0.810 20 A HN 0.711 nan 8.150 nan 0.000 0.446 21 W N 1.847 122.928 121.300 -0.364 0.000 2.388 21 W HA -0.209 4.451 4.660 -0.000 0.000 0.294 21 W C 2.407 178.712 176.519 -0.356 0.000 1.212 21 W CA 2.791 59.878 57.345 -0.430 0.000 1.271 21 W CB -0.545 28.514 29.460 -0.668 0.000 1.126 21 W HN 0.396 nan 8.180 nan 0.000 0.535 22 T N -1.207 113.048 114.554 -0.498 0.000 2.833 22 T HA -0.258 4.092 4.350 -0.000 0.000 0.269 22 T C 1.829 176.152 174.700 -0.630 0.000 1.054 22 T CA 1.701 63.372 62.100 -0.715 0.000 1.135 22 T CB -0.537 68.055 68.868 -0.461 0.000 0.869 22 T HN 0.320 nan 8.240 nan 0.000 0.466 23 K N 0.400 120.493 120.400 -0.511 0.000 2.031 23 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 23 K C 2.568 178.962 176.600 -0.343 0.000 1.049 23 K CA 1.050 57.106 56.287 -0.385 0.000 0.939 23 K CB -0.067 32.247 32.500 -0.309 0.000 0.717 23 K HN 0.196 nan 8.250 nan 0.000 0.438 24 Q N 0.291 119.874 119.800 -0.361 0.000 2.079 24 Q HA -0.075 4.265 4.340 -0.000 0.000 0.200 24 Q C 1.938 177.739 176.000 -0.331 0.000 0.974 24 Q CA 1.044 56.675 55.803 -0.287 0.000 0.840 24 Q CB -0.327 28.276 28.738 -0.224 0.000 0.898 24 Q HN 0.167 nan 8.270 nan 0.000 0.430 25 V N -0.008 119.576 119.914 -0.549 0.000 2.809 25 V HA -0.198 3.922 4.120 -0.000 0.000 0.256 25 V C 1.522 177.395 176.094 -0.368 0.000 1.080 25 V CA 2.023 64.024 62.300 -0.498 0.000 1.102 25 V CB -0.329 30.978 31.823 -0.859 0.000 0.705 25 V HN 0.439 nan 8.190 nan 0.000 0.475 26 T N -0.277 114.048 114.554 -0.382 0.000 2.812 26 T HA -0.121 4.229 4.350 -0.000 0.000 0.264 26 T C 2.038 176.630 174.700 -0.180 0.000 1.042 26 T CA 1.759 63.706 62.100 -0.256 0.000 1.140 26 T CB -0.201 68.521 68.868 -0.243 0.000 0.870 26 T HN 0.563 nan 8.240 nan 0.000 0.445 27 S N 1.530 117.122 115.700 -0.180 0.000 2.399 27 S HA -0.092 4.378 4.470 -0.000 0.000 0.231 27 S C 1.924 176.461 174.600 -0.104 0.000 1.022 27 S CA 0.978 59.102 58.200 -0.127 0.000 0.983 27 S CB -0.239 62.887 63.200 -0.123 0.000 0.803 27 S HN 0.615 nan 8.310 nan 0.000 0.480 28 E N 1.035 121.164 120.200 -0.118 0.000 2.435 28 E HA 0.097 4.447 4.350 -0.000 0.000 0.195 28 E C -0.051 176.508 176.600 -0.070 0.000 1.029 28 E CA 0.290 56.641 56.400 -0.082 0.000 0.865 28 E CB 0.116 29.770 29.700 -0.077 0.000 0.833 28 E HN 0.387 nan 8.360 nan 0.000 0.510 29 N N 0.715 119.360 118.700 -0.091 0.000 2.703 29 N HA 0.107 4.847 4.740 -0.000 0.000 0.283 29 N C -2.393 173.065 175.510 -0.087 0.000 1.851 29 N CA -0.793 52.209 53.050 -0.080 0.000 0.826 29 N CB 1.366 39.796 38.487 -0.094 0.000 1.239 29 N HN -0.015 nan 8.380 nan 0.000 0.495 30 P HA -0.058 nan 4.420 nan 0.000 0.220 30 P C 0.613 177.879 177.300 -0.057 0.000 1.148 30 P CA 1.193 64.256 63.100 -0.062 0.000 0.803 30 P CB 0.391 32.063 31.700 -0.046 0.000 0.782 31 D N -1.865 118.502 120.400 -0.056 0.000 2.340 31 D HA 0.056 4.696 4.640 -0.000 0.000 0.220 31 D C 1.332 177.569 176.300 -0.106 0.000 1.039 31 D CA 0.419 54.387 54.000 -0.053 0.000 0.866 31 D CB 0.255 41.043 40.800 -0.021 0.000 0.913 31 D HN 0.154 nan 8.370 nan 0.000 0.523 32 L N -0.572 120.568 121.223 -0.140 0.000 2.902 32 L HA 0.348 4.687 4.340 -0.000 0.000 0.254 32 L C -0.328 176.447 176.870 -0.158 0.000 1.115 32 L CA 0.343 55.049 54.840 -0.222 0.000 0.947 32 L CB 1.106 42.977 42.059 -0.314 0.000 1.369 32 L HN -0.246 nan 8.230 nan 0.000 0.538 33 I N -0.332 120.166 120.570 -0.121 0.000 2.499 33 I HA 0.390 4.559 4.170 -0.000 0.000 0.288 33 I C -0.725 175.343 176.117 -0.082 0.000 1.048 33 I CA -0.369 60.868 61.300 -0.104 0.000 1.062 33 I CB 2.076 39.994 38.000 -0.137 0.000 1.238 33 I HN -0.153 nan 8.210 nan 0.000 0.426 34 S N 5.380 121.050 115.700 -0.050 0.000 2.513 34 S HA 0.604 5.074 4.470 -0.000 0.000 0.299 34 S C -0.636 173.963 174.600 -0.001 0.000 1.087 34 S CA -0.788 57.400 58.200 -0.019 0.000 1.012 34 S CB 2.455 65.667 63.200 0.020 0.000 1.044 34 S HN 0.563 nan 8.310 nan 0.000 0.485 35 R N 1.440 121.938 120.500 -0.003 0.000 2.562 35 R HA 0.677 5.017 4.340 -0.000 0.000 0.298 35 R C -0.839 175.521 176.300 0.099 0.000 0.961 35 R CA -0.310 55.805 56.100 0.025 0.000 0.881 35 R CB 1.172 31.433 30.300 -0.065 0.000 1.159 35 R HN 0.861 nan 8.270 nan 0.000 0.450 36 T N -0.108 114.541 114.554 0.158 0.000 2.865 36 T HA 0.741 5.090 4.350 -0.000 0.000 0.294 36 T C -0.930 173.894 174.700 0.208 0.000 1.119 36 T CA -0.945 61.261 62.100 0.176 0.000 1.007 36 T CB 1.867 70.831 68.868 0.159 0.000 1.225 36 T HN 0.566 nan 8.240 nan 0.000 0.515 37 A N 1.426 124.324 122.820 0.130 0.000 2.287 37 A HA 0.668 4.988 4.320 -0.000 0.000 0.317 37 A C 1.008 178.600 177.584 0.013 0.000 1.220 37 A CA -1.142 50.892 52.037 -0.004 0.000 0.835 37 A CB -0.092 18.824 19.000 -0.140 0.000 1.180 37 A HN 1.144 nan 8.150 nan 0.000 0.500 38 I N 0.254 120.822 120.570 -0.003 0.000 3.793 38 I HA 0.541 4.711 4.170 -0.000 0.000 0.315 38 I C 0.604 176.738 176.117 0.027 0.000 1.275 38 I CA 0.422 61.746 61.300 0.042 0.000 1.214 38 I CB -0.160 37.848 38.000 0.014 0.000 1.018 38 I HN 0.699 nan 8.210 nan 0.000 0.439 39 G N 0.990 109.777 108.800 -0.021 0.000 2.341 39 G HA2 0.322 4.282 3.960 -0.000 0.000 0.293 39 G HA3 0.322 4.282 3.960 -0.000 0.000 0.293 39 G C -0.889 173.969 174.900 -0.069 0.000 1.298 39 G CA -0.140 44.940 45.100 -0.032 0.000 0.868 39 G HN 0.312 nan 8.290 nan 0.000 0.540 40 T N -2.069 112.449 114.554 -0.061 0.000 2.924 40 T HA 0.794 5.144 4.350 -0.000 0.000 0.291 40 T C 0.746 175.412 174.700 -0.057 0.000 1.045 40 T CA 0.428 62.486 62.100 -0.070 0.000 1.015 40 T CB 1.513 70.343 68.868 -0.062 0.000 1.103 40 T HN 1.671 nan 8.240 nan 0.000 0.496 41 T N -0.305 114.216 114.554 -0.055 0.000 2.732 41 T HA 0.312 4.662 4.350 -0.000 0.000 0.287 41 T C 0.947 175.661 174.700 0.023 0.000 0.993 41 T CA -0.675 61.414 62.100 -0.017 0.000 0.966 41 T CB 0.102 68.952 68.868 -0.030 0.000 1.047 41 T HN 0.539 nan 8.240 nan 0.000 0.527 42 F N 0.367 120.287 119.950 -0.050 0.000 2.161 42 F HA 0.056 4.582 4.527 -0.000 0.000 0.300 42 F C 1.786 177.570 175.800 -0.027 0.000 1.089 42 F CA 1.402 59.382 58.000 -0.035 0.000 1.282 42 F CB -0.419 38.566 39.000 -0.025 0.000 1.010 42 F HN 0.404 nan 8.300 nan 0.000 0.485 43 L N -0.530 120.684 121.223 -0.014 0.000 2.591 43 L HA 0.246 4.586 4.340 -0.000 0.000 0.228 43 L C 1.623 178.438 176.870 -0.092 0.000 1.133 43 L CA 0.657 55.447 54.840 -0.084 0.000 0.880 43 L CB -0.603 41.491 42.059 0.058 0.000 1.033 43 L HN 0.445 nan 8.230 nan 0.000 0.450 44 G N -0.396 108.352 108.800 -0.086 0.000 2.159 44 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.227 44 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.227 44 G C 0.036 174.922 174.900 -0.022 0.000 0.986 44 G CA -0.509 44.551 45.100 -0.066 0.000 0.651 44 G HN 0.315 nan 8.290 nan 0.000 0.523 45 N N 0.739 119.432 118.700 -0.012 0.000 2.525 45 N HA 0.196 4.936 4.740 -0.000 0.000 0.271 45 N C 0.119 175.610 175.510 -0.032 0.000 1.194 45 N CA -0.105 52.964 53.050 0.032 0.000 0.964 45 N CB 0.392 38.885 38.487 0.010 0.000 1.126 45 N HN 0.469 nan 8.380 nan 0.000 0.452 46 N N 0.892 119.567 118.700 -0.041 0.000 2.475 46 N HA 0.163 4.903 4.740 -0.000 0.000 0.267 46 N C -0.222 175.079 175.510 -0.348 0.000 1.169 46 N CA -0.096 52.772 53.050 -0.303 0.000 0.947 46 N CB 0.958 39.058 38.487 -0.646 0.000 1.061 46 N HN 0.370 nan 8.380 nan 0.000 0.466 47 I N 3.792 124.202 120.570 -0.267 0.000 2.269 47 I HA 0.113 4.283 4.170 -0.000 0.000 0.293 47 I C -0.480 175.571 176.117 -0.109 0.000 1.106 47 I CA -0.410 60.814 61.300 -0.128 0.000 1.248 47 I CB -0.327 37.627 38.000 -0.075 0.000 1.444 47 I HN 0.382 nan 8.210 nan 0.000 0.497 48 Y N 5.990 126.408 120.300 0.195 0.000 2.304 48 Y HA 0.445 4.995 4.550 -0.000 0.000 0.327 48 Y C -0.009 175.946 175.900 0.092 0.000 1.209 48 Y CA -0.486 57.699 58.100 0.142 0.000 1.299 48 Y CB 0.935 39.493 38.460 0.165 0.000 1.249 48 Y HN 0.402 nan 8.280 nan 0.000 0.519 49 L N 3.748 125.095 121.223 0.206 0.000 2.386 49 L HA 0.585 4.925 4.340 -0.000 0.000 0.271 49 L C -1.660 175.274 176.870 0.107 0.000 0.993 49 L CA -0.658 54.234 54.840 0.087 0.000 0.819 49 L CB 1.469 43.483 42.059 -0.075 0.000 1.294 49 L HN 0.529 nan 8.230 nan 0.000 0.414 50 L N 4.613 125.889 121.223 0.088 0.000 2.287 50 L HA 0.496 4.836 4.340 -0.000 0.000 0.287 50 L C -0.136 176.784 176.870 0.084 0.000 1.022 50 L CA -0.583 54.293 54.840 0.060 0.000 0.814 50 L CB 1.396 43.469 42.059 0.023 0.000 1.217 50 L HN 0.597 nan 8.230 nan 0.000 0.420 51 K N 3.577 124.015 120.400 0.063 0.000 2.263 51 K HA 0.418 4.738 4.320 -0.000 0.000 0.282 51 K C -1.099 175.467 176.600 -0.057 0.000 1.089 51 K CA -0.443 55.818 56.287 -0.043 0.000 0.907 51 K CB 0.883 33.381 32.500 -0.003 0.000 1.148 51 K HN 0.351 nan 8.250 nan 0.000 0.470 52 V N 3.392 123.292 119.914 -0.022 0.000 2.394 52 V HA 0.755 4.875 4.120 -0.000 0.000 0.282 52 V C 0.431 176.523 176.094 -0.003 0.000 1.031 52 V CA -0.169 62.137 62.300 0.010 0.000 0.881 52 V CB 0.999 32.897 31.823 0.124 0.000 0.982 52 V HN 1.023 nan 8.190 nan 0.000 0.451 53 G N 3.765 112.509 108.800 -0.093 0.000 2.345 53 G HA2 0.242 4.202 3.960 -0.000 0.000 0.310 53 G HA3 0.242 4.202 3.960 -0.000 0.000 0.310 53 G C -1.402 173.406 174.900 -0.154 0.000 1.476 53 G CA -1.112 43.924 45.100 -0.107 0.000 0.978 53 G HN 0.669 nan 8.290 nan 0.000 0.656 54 K N 1.366 121.680 120.400 -0.142 0.000 2.378 54 K HA 0.549 4.869 4.320 -0.000 0.000 0.288 54 K C -2.039 174.550 176.600 -0.018 0.000 1.057 54 K CA -1.422 54.817 56.287 -0.080 0.000 0.971 54 K CB 0.527 33.044 32.500 0.029 0.000 0.975 54 K HN 0.254 nan 8.250 nan 0.000 0.475 55 P HA 0.218 nan 4.420 nan 0.000 0.267 55 P C -0.714 176.597 177.300 0.019 0.000 1.200 55 P CA -0.164 62.937 63.100 0.001 0.000 0.772 55 P CB 0.975 32.675 31.700 -0.000 0.000 0.855 56 G N 1.765 110.580 108.800 0.026 0.000 2.386 56 G HA2 0.350 4.310 3.960 -0.000 0.000 0.302 56 G HA3 0.350 4.310 3.960 -0.000 0.000 0.302 56 G C -3.323 171.600 174.900 0.038 0.000 1.629 56 G CA -0.825 44.294 45.100 0.032 0.000 0.917 56 G HN 0.319 nan 8.290 nan 0.000 0.676 57 P HA 0.235 nan 4.420 nan 0.000 0.273 57 P C 0.610 177.934 177.300 0.041 0.000 1.250 57 P CA 0.018 63.142 63.100 0.039 0.000 0.793 57 P CB 0.631 32.350 31.700 0.032 0.000 1.011 58 N N -2.572 116.153 118.700 0.042 0.000 2.955 58 N HA -0.141 4.599 4.740 -0.000 0.000 0.230 58 N C -0.403 175.138 175.510 0.051 0.000 0.891 58 N CA 0.786 53.861 53.050 0.042 0.000 1.002 58 N CB -0.921 37.587 38.487 0.035 0.000 1.063 58 N HN 0.547 nan 8.380 nan 0.000 0.601 59 K N 2.396 122.831 120.400 0.058 0.000 2.383 59 K HA 0.171 4.491 4.320 -0.000 0.000 0.286 59 K C -2.100 174.548 176.600 0.079 0.000 1.051 59 K CA -0.808 55.518 56.287 0.066 0.000 0.974 59 K CB 0.483 33.019 32.500 0.060 0.000 0.968 59 K HN 0.106 nan 8.250 nan 0.000 0.475 60 P HA 0.097 nan 4.420 nan 0.000 0.272 60 P C -1.150 176.210 177.300 0.101 0.000 1.230 60 P CA -0.393 62.763 63.100 0.093 0.000 0.788 60 P CB 1.032 32.782 31.700 0.084 0.000 0.949 61 A N 1.849 124.749 122.820 0.133 0.000 2.413 61 A HA 0.752 5.072 4.320 -0.000 0.000 0.307 61 A C -0.665 176.973 177.584 0.090 0.000 1.087 61 A CA -0.881 51.236 52.037 0.135 0.000 0.750 61 A CB 1.116 20.325 19.000 0.347 0.000 1.296 61 A HN 0.455 nan 8.150 nan 0.000 0.423 62 I N 1.045 121.553 120.570 -0.104 0.000 2.406 62 I HA 0.341 4.510 4.170 -0.000 0.000 0.290 62 I C -1.183 174.788 176.117 -0.245 0.000 0.999 62 I CA -0.260 60.882 61.300 -0.263 0.000 1.124 62 I CB 1.682 39.254 38.000 -0.713 0.000 1.289 62 I HN 0.685 nan 8.210 nan 0.000 0.441 63 F N 7.744 127.663 119.950 -0.052 0.000 2.404 63 F HA 0.589 5.116 4.527 -0.000 0.000 0.354 63 F C -0.291 175.488 175.800 -0.036 0.000 1.122 63 F CA -0.499 57.563 58.000 0.104 0.000 1.080 63 F CB 1.227 40.421 39.000 0.323 0.000 1.131 63 F HN 0.386 nan 8.300 nan 0.000 0.471 64 M N 6.891 126.310 119.600 -0.302 0.000 2.259 64 M HA 0.334 4.814 4.480 -0.000 0.000 0.304 64 M C -1.988 174.206 176.300 -0.177 0.000 1.019 64 M CA -0.510 54.701 55.300 -0.148 0.000 0.922 64 M CB 1.452 34.032 32.600 -0.033 0.000 1.600 64 M HN 0.709 nan 8.290 nan 0.000 0.433 65 D N 3.313 123.735 120.400 0.036 0.000 2.419 65 D HA 0.708 5.348 4.640 -0.000 0.000 0.234 65 D C -1.322 175.054 176.300 0.126 0.000 1.014 65 D CA -0.488 53.599 54.000 0.144 0.000 0.919 65 D CB 1.833 42.900 40.800 0.446 0.000 1.366 65 D HN 0.618 nan 8.370 nan 0.000 0.490 66 c N -0.451 118.206 118.600 0.096 0.000 2.913 66 c HA 0.901 5.470 4.570 -0.000 0.000 0.322 66 c C 1.105 175.110 174.090 -0.142 0.000 1.292 66 c CA 0.008 56.336 56.329 -0.002 0.000 1.649 66 c CB 0.894 43.416 42.510 0.020 0.000 2.139 66 c HN 1.138 nan 8.230 nan 0.000 0.475 67 G N 0.325 108.879 108.800 -0.411 0.000 2.176 67 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.252 67 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.252 67 G C 0.319 175.161 174.900 -0.097 0.000 1.024 67 G CA 0.458 45.174 45.100 -0.640 0.000 0.755 67 G HN 0.669 nan 8.290 nan 0.000 0.507 68 F N 0.356 120.147 119.950 -0.264 0.000 2.095 68 F HA 0.066 4.593 4.527 -0.000 0.000 0.298 68 F C 1.890 177.608 175.800 -0.137 0.000 1.104 68 F CA 1.978 59.845 58.000 -0.222 0.000 1.232 68 F CB -0.012 38.749 39.000 -0.398 0.000 0.987 68 F HN 0.466 nan 8.300 nan 0.000 0.475 69 H N -1.961 117.265 119.070 0.260 0.000 2.481 69 H HA 0.462 5.017 4.556 -0.000 0.000 0.333 69 H C 0.838 176.371 175.328 0.341 0.000 1.066 69 H CA -0.272 55.931 56.048 0.259 0.000 1.209 69 H CB 1.649 31.558 29.762 0.246 0.000 1.445 69 H HN 0.056 nan 8.280 nan 0.000 0.488 70 A N 3.587 126.705 122.820 0.496 0.000 1.933 70 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 70 A C 2.111 180.101 177.584 0.676 0.000 1.175 70 A CA 1.370 53.789 52.037 0.636 0.000 0.628 70 A CB -0.279 19.098 19.000 0.627 0.000 0.814 70 A HN 0.858 nan 8.150 nan 0.000 0.444 71 R N 0.128 120.831 120.500 0.338 0.000 2.299 71 R HA 0.078 4.418 4.340 -0.000 0.000 0.197 71 R C -0.288 176.114 176.300 0.169 0.000 0.971 71 R CA 0.712 56.860 56.100 0.080 0.000 1.030 71 R CB -0.271 29.848 30.300 -0.302 0.000 0.932 71 R HN 0.464 nan 8.270 nan 0.000 0.477 72 E N 1.038 121.513 120.200 0.458 0.000 2.261 72 E HA -0.006 4.343 4.350 -0.000 0.000 0.308 72 E C -0.286 176.760 176.600 0.743 0.000 1.400 72 E CA -0.507 56.235 56.400 0.571 0.000 1.542 72 E CB 0.022 30.041 29.700 0.532 0.000 1.369 72 E HN 0.337 nan 8.360 nan 0.000 0.493 73 W N 0.428 121.898 121.300 0.283 0.000 2.374 73 W HA -0.138 4.522 4.660 -0.000 0.000 0.288 73 W C 1.795 178.546 176.519 0.386 0.000 1.218 73 W CA 0.106 57.552 57.345 0.168 0.000 1.245 73 W CB -0.420 28.811 29.460 -0.383 0.000 1.126 73 W HN 0.418 nan 8.180 nan 0.000 0.545 74 I N -0.004 120.934 120.570 0.613 0.000 2.567 74 I HA -0.232 3.938 4.170 -0.000 0.000 0.257 74 I C 2.588 179.027 176.117 0.536 0.000 1.184 74 I CA 1.681 63.353 61.300 0.620 0.000 1.451 74 I CB -0.853 37.432 38.000 0.474 0.000 1.089 74 I HN -0.126 nan 8.210 nan 0.000 0.441 75 S N 0.063 116.073 115.700 0.516 0.000 2.338 75 S HA -0.257 4.213 4.470 -0.000 0.000 0.218 75 S C 2.111 176.920 174.600 0.348 0.000 1.032 75 S CA 1.759 60.183 58.200 0.373 0.000 0.999 75 S CB -0.487 62.839 63.200 0.210 0.000 0.905 75 S HN 0.653 nan 8.310 nan 0.000 0.439 76 H N 1.473 120.687 119.070 0.239 0.000 2.352 76 H HA 0.112 4.668 4.556 -0.000 0.000 0.299 76 H C 2.408 177.858 175.328 0.205 0.000 1.097 76 H CA 1.418 57.545 56.048 0.132 0.000 1.311 76 H CB -0.885 28.815 29.762 -0.103 0.000 1.377 76 H HN 0.505 nan 8.280 nan 0.000 0.504 77 A N 0.419 123.522 122.820 0.471 0.000 1.972 77 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 77 A C 2.154 179.968 177.584 0.384 0.000 1.169 77 A CA 1.470 53.748 52.037 0.403 0.000 0.635 77 A CB -0.908 18.376 19.000 0.473 0.000 0.810 77 A HN 0.434 nan 8.150 nan 0.000 0.446 78 F N -0.121 119.998 119.950 0.282 0.000 2.206 78 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 78 F C 2.380 178.356 175.800 0.293 0.000 1.090 78 F CA 1.213 59.371 58.000 0.264 0.000 1.323 78 F CB -0.606 38.502 39.000 0.181 0.000 1.028 78 F HN 0.273 nan 8.300 nan 0.000 0.492 79 c N 0.518 119.191 118.600 0.122 0.000 2.425 79 c HA -0.182 4.388 4.570 -0.000 0.000 0.277 79 c C 2.722 176.881 174.090 0.115 0.000 1.280 79 c CA 1.336 57.696 56.329 0.051 0.000 1.744 79 c CB -1.199 41.398 42.510 0.145 0.000 1.989 79 c HN 0.557 nan 8.230 nan 0.000 0.491 80 Q N -1.267 118.596 119.800 0.105 0.000 2.079 80 Q HA -0.194 4.146 4.340 -0.000 0.000 0.200 80 Q C 2.245 178.360 176.000 0.192 0.000 0.974 80 Q CA 1.431 57.239 55.803 0.008 0.000 0.840 80 Q CB -0.270 28.301 28.738 -0.278 0.000 0.898 80 Q HN 0.827 nan 8.270 nan 0.000 0.430 81 W N 0.507 121.778 121.300 -0.048 0.000 2.363 81 W HA -0.203 4.456 4.660 -0.000 0.000 0.296 81 W C 1.711 178.050 176.519 -0.300 0.000 1.212 81 W CA 0.997 58.230 57.345 -0.186 0.000 1.260 81 W CB -0.296 29.096 29.460 -0.113 0.000 1.131 81 W HN 0.158 nan 8.180 nan 0.000 0.530 82 F N 1.052 120.806 119.950 -0.326 0.000 2.102 82 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 82 F C 2.166 177.815 175.800 -0.252 0.000 1.105 82 F CA 2.462 60.239 58.000 -0.371 0.000 1.239 82 F CB -0.790 37.896 39.000 -0.523 0.000 0.991 82 F HN -0.319 nan 8.300 nan 0.000 0.474 83 V N 1.479 121.432 119.914 0.065 0.000 2.407 83 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 83 V C 2.565 178.579 176.094 -0.133 0.000 1.055 83 V CA 2.172 64.514 62.300 0.070 0.000 1.049 83 V CB -0.929 31.150 31.823 0.426 0.000 0.662 83 V HN 0.395 nan 8.190 nan 0.000 0.455 84 R N 0.266 120.558 120.500 -0.345 0.000 2.073 84 R HA -0.182 4.158 4.340 -0.000 0.000 0.234 84 R C 2.193 178.120 176.300 -0.623 0.000 1.134 84 R CA 1.763 57.417 56.100 -0.744 0.000 0.952 84 R CB -0.213 29.002 30.300 -1.809 0.000 0.850 84 R HN 0.419 nan 8.270 nan 0.000 0.433 85 E N 0.579 120.388 120.200 -0.652 0.000 2.150 85 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 85 E C 1.905 178.278 176.600 -0.378 0.000 0.985 85 E CA 1.146 57.256 56.400 -0.483 0.000 0.814 85 E CB -0.249 29.219 29.700 -0.388 0.000 0.752 85 E HN 0.502 nan 8.360 nan 0.000 0.466 86 A N 1.227 123.764 122.820 -0.472 0.000 1.883 86 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 86 A C 2.517 180.017 177.584 -0.140 0.000 1.186 86 A CA 2.268 54.095 52.037 -0.350 0.000 0.624 86 A CB -0.771 17.986 19.000 -0.405 0.000 0.822 86 A HN 0.224 nan 8.150 nan 0.000 0.444 87 V N -2.599 117.230 119.914 -0.142 0.000 2.649 87 V HA 0.030 4.150 4.120 -0.000 0.000 0.248 87 V C 2.034 178.132 176.094 0.007 0.000 1.054 87 V CA 1.471 63.746 62.300 -0.042 0.000 1.073 87 V CB -0.741 31.050 31.823 -0.054 0.000 0.699 87 V HN 0.420 nan 8.190 nan 0.000 0.463 88 L N 0.309 121.470 121.223 -0.103 0.000 2.492 88 L HA 0.078 4.418 4.340 -0.000 0.000 0.223 88 L C 2.208 179.012 176.870 -0.110 0.000 1.132 88 L CA 1.268 56.020 54.840 -0.147 0.000 0.850 88 L CB -0.519 41.387 42.059 -0.255 0.000 0.966 88 L HN 0.381 nan 8.230 nan 0.000 0.454 89 T N -2.575 111.985 114.554 0.010 0.000 2.978 89 T HA 0.024 4.373 4.350 -0.000 0.000 0.248 89 T C 0.224 175.036 174.700 0.187 0.000 1.018 89 T CA -0.226 61.915 62.100 0.069 0.000 1.026 89 T CB 0.054 68.905 68.868 -0.028 0.000 1.032 89 T HN 0.026 nan 8.240 nan 0.000 0.485 90 Y N 2.537 122.867 120.300 0.049 0.000 2.632 90 Y HA 0.369 4.919 4.550 -0.000 0.000 0.329 90 Y C 1.327 177.210 175.900 -0.028 0.000 1.174 90 Y CA 0.614 58.715 58.100 0.000 0.000 1.469 90 Y CB -0.076 38.367 38.460 -0.029 0.000 1.242 90 Y HN 0.373 nan 8.280 nan 0.000 0.540 91 G N 3.761 112.146 108.800 -0.691 0.000 2.176 91 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.253 91 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.253 91 G C 0.295 174.827 174.900 -0.614 0.000 0.979 91 G CA 0.717 45.401 45.100 -0.694 0.000 0.641 91 G HN 0.719 nan 8.290 nan 0.000 0.530 92 Y N -0.312 119.869 120.300 -0.198 0.000 2.673 92 Y HA 0.431 4.980 4.550 -0.000 0.000 0.278 92 Y C 1.340 177.159 175.900 -0.135 0.000 1.127 92 Y CA 0.461 58.479 58.100 -0.137 0.000 1.261 92 Y CB 0.568 38.969 38.460 -0.098 0.000 1.412 92 Y HN 0.215 nan 8.280 nan 0.000 0.496 93 E N 1.107 121.326 120.200 0.031 0.000 2.166 93 E HA 0.164 4.514 4.350 -0.000 0.000 0.275 93 E C 0.584 177.099 176.600 -0.141 0.000 0.941 93 E CA 0.320 56.695 56.400 -0.043 0.000 0.784 93 E CB 1.845 31.539 29.700 -0.009 0.000 1.115 93 E HN 0.318 nan 8.360 nan 0.000 0.399 94 S N 4.532 120.103 115.700 -0.215 0.000 2.368 94 S HA -0.185 4.285 4.470 -0.000 0.000 0.225 94 S C 1.529 175.894 174.600 -0.392 0.000 1.030 94 S CA 0.947 58.958 58.200 -0.315 0.000 0.999 94 S CB -0.366 62.603 63.200 -0.385 0.000 0.844 94 S HN 0.616 nan 8.310 nan 0.000 0.459 95 H N 0.658 119.537 119.070 -0.318 0.000 2.326 95 H HA 0.093 4.649 4.556 -0.000 0.000 0.301 95 H C 2.194 176.900 175.328 -1.035 0.000 1.081 95 H CA 1.859 57.519 56.048 -0.647 0.000 1.334 95 H CB -0.557 28.890 29.762 -0.525 0.000 1.385 95 H HN 0.477 nan 8.280 nan 0.000 0.504 96 M N 0.724 120.074 119.600 -0.417 0.000 2.229 96 M HA -0.098 4.382 4.480 -0.000 0.000 0.264 96 M C 1.988 178.281 176.300 -0.012 0.000 1.063 96 M CA 1.358 56.555 55.300 -0.172 0.000 1.114 96 M CB -0.339 32.261 32.600 -0.001 0.000 1.387 96 M HN 0.025 nan 8.290 nan 0.000 0.420 97 T N 0.133 114.637 114.554 -0.083 0.000 2.746 97 T HA -0.179 4.170 4.350 -0.000 0.000 0.267 97 T C 1.697 176.423 174.700 0.043 0.000 1.039 97 T CA 1.761 63.832 62.100 -0.048 0.000 1.142 97 T CB -0.316 68.382 68.868 -0.284 0.000 0.866 97 T HN 0.594 nan 8.240 nan 0.000 0.444 98 E N 0.372 120.526 120.200 -0.076 0.000 2.047 98 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 98 E C 1.907 178.628 176.600 0.202 0.000 0.987 98 E CA 0.892 57.300 56.400 0.012 0.000 0.799 98 E CB -0.259 29.405 29.700 -0.060 0.000 0.752 98 E HN 0.617 nan 8.360 nan 0.000 0.449 99 F N 0.882 120.918 119.950 0.144 0.000 2.063 99 F HA -0.265 4.262 4.527 -0.000 0.000 0.298 99 F C 2.390 178.296 175.800 0.176 0.000 1.109 99 F CA 0.624 58.725 58.000 0.169 0.000 1.212 99 F CB -0.155 38.960 39.000 0.192 0.000 0.973 99 F HN 0.092 nan 8.300 nan 0.000 0.480 100 L N -0.516 120.934 121.223 0.378 0.000 2.395 100 L HA -0.117 4.223 4.340 -0.000 0.000 0.218 100 L C 1.767 178.750 176.870 0.189 0.000 1.130 100 L CA 0.341 55.323 54.840 0.238 0.000 0.826 100 L CB -0.568 41.561 42.059 0.117 0.000 0.941 100 L HN 0.144 nan 8.230 nan 0.000 0.451 101 N N -0.109 118.738 118.700 0.244 0.000 2.250 101 N HA -0.115 4.625 4.740 -0.000 0.000 0.181 101 N C 1.870 177.462 175.510 0.135 0.000 1.017 101 N CA 0.908 54.068 53.050 0.183 0.000 0.866 101 N CB 0.070 38.653 38.487 0.159 0.000 0.985 101 N HN 0.089 nan 8.380 nan 0.000 0.429 102 K N 0.483 120.977 120.400 0.158 0.000 2.128 102 K HA 0.107 4.427 4.320 -0.000 0.000 0.202 102 K C 0.258 176.932 176.600 0.123 0.000 1.050 102 K CA 0.466 56.832 56.287 0.132 0.000 0.966 102 K CB 0.012 32.600 32.500 0.147 0.000 0.759 102 K HN 0.182 nan 8.250 nan 0.000 0.454 103 L N -0.875 120.440 121.223 0.153 0.000 2.301 103 L HA 0.604 4.944 4.340 -0.000 0.000 0.264 103 L C -0.699 176.242 176.870 0.119 0.000 1.016 103 L CA -1.097 53.818 54.840 0.125 0.000 0.821 103 L CB 0.822 42.955 42.059 0.124 0.000 1.346 103 L HN -0.275 nan 8.230 nan 0.000 0.429 104 D N 0.380 120.812 120.400 0.054 0.000 2.193 104 D HA 0.452 5.092 4.640 -0.000 0.000 0.249 104 D C -1.353 174.938 176.300 -0.015 0.000 1.034 104 D CA 0.375 54.361 54.000 -0.023 0.000 0.902 104 D CB 1.612 42.297 40.800 -0.192 0.000 1.182 104 D HN 0.480 nan 8.370 nan 0.000 0.436 105 F N 1.573 121.452 119.950 -0.118 0.000 2.427 105 F HA 0.278 4.805 4.527 -0.000 0.000 0.348 105 F C -0.596 175.089 175.800 -0.192 0.000 1.125 105 F CA -0.746 57.213 58.000 -0.068 0.000 0.989 105 F CB 0.731 39.791 39.000 0.100 0.000 1.165 105 F HN 0.205 nan 8.300 nan 0.000 0.442 106 Y N 4.572 124.865 120.300 -0.010 0.000 2.383 106 Y HA 0.482 5.031 4.550 -0.000 0.000 0.344 106 Y C -0.277 175.449 175.900 -0.290 0.000 0.986 106 Y CA -0.681 57.349 58.100 -0.117 0.000 1.175 106 Y CB 0.984 39.368 38.460 -0.127 0.000 1.152 106 Y HN 0.139 nan 8.280 nan 0.000 0.511 107 V N 6.218 126.128 119.914 -0.007 0.000 2.409 107 V HA 0.260 4.380 4.120 -0.000 0.000 0.291 107 V C -0.435 175.630 176.094 -0.048 0.000 1.020 107 V CA -0.921 61.355 62.300 -0.040 0.000 0.848 107 V CB 1.760 33.645 31.823 0.104 0.000 0.990 107 V HN 0.631 nan 8.190 nan 0.000 0.430 108 L N 8.135 129.293 121.223 -0.108 0.000 2.297 108 L HA 0.423 4.763 4.340 -0.000 0.000 0.277 108 L C -1.631 175.306 176.870 0.112 0.000 1.040 108 L CA -1.869 52.981 54.840 0.017 0.000 0.867 108 L CB 2.239 44.315 42.059 0.027 0.000 1.244 108 L HN 0.434 nan 8.230 nan 0.000 0.433 109 P HA -0.095 nan 4.420 nan 0.000 0.216 109 P C -0.374 177.031 177.300 0.174 0.000 1.153 109 P CA 0.917 64.163 63.100 0.242 0.000 0.848 109 P CB 0.272 32.210 31.700 0.396 0.000 0.787 110 V N -0.213 119.822 119.914 0.202 0.000 2.532 110 V HA 0.126 4.246 4.120 -0.000 0.000 0.294 110 V C 0.731 176.817 176.094 -0.013 0.000 1.036 110 V CA -0.439 61.897 62.300 0.060 0.000 0.876 110 V CB 1.727 33.607 31.823 0.095 0.000 1.012 110 V HN -0.138 nan 8.190 nan 0.000 0.432 111 L N 4.018 125.214 121.223 -0.044 0.000 2.084 111 L HA 0.292 4.632 4.340 -0.000 0.000 0.202 111 L C 1.385 178.172 176.870 -0.138 0.000 1.074 111 L CA 1.785 56.570 54.840 -0.092 0.000 0.757 111 L CB -0.173 41.781 42.059 -0.175 0.000 0.918 111 L HN 0.711 nan 8.230 nan 0.000 0.444 112 N N 0.259 118.900 118.700 -0.099 0.000 3.298 112 N HA 0.100 4.840 4.740 -0.000 0.000 0.292 112 N C 1.000 176.520 175.510 0.017 0.000 1.271 112 N CA 0.163 53.199 53.050 -0.023 0.000 1.184 112 N CB -0.408 38.120 38.487 0.069 0.000 1.452 112 N HN 0.391 nan 8.380 nan 0.000 0.534 113 I N -0.056 120.414 120.570 -0.166 0.000 2.226 113 I HA -0.243 3.926 4.170 -0.000 0.000 0.245 113 I C 1.260 177.301 176.117 -0.127 0.000 1.100 113 I CA 0.934 62.011 61.300 -0.372 0.000 1.374 113 I CB 0.049 37.533 38.000 -0.860 0.000 1.057 113 I HN 0.267 nan 8.210 nan 0.000 0.413 114 D N 0.882 121.260 120.400 -0.037 0.000 2.117 114 D HA -0.132 4.507 4.640 -0.000 0.000 0.197 114 D C 2.233 178.632 176.300 0.164 0.000 0.987 114 D CA 1.599 55.633 54.000 0.057 0.000 0.829 114 D CB -0.613 40.237 40.800 0.083 0.000 0.961 114 D HN 0.404 nan 8.370 nan 0.000 0.460 115 G N -0.429 108.520 108.800 0.250 0.000 2.408 115 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 115 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 115 G C 1.578 176.791 174.900 0.522 0.000 1.150 115 G CA 0.389 45.754 45.100 0.442 0.000 0.776 115 G HN 0.234 nan 8.290 nan 0.000 0.542 116 Y N 1.421 121.912 120.300 0.318 0.000 2.145 116 Y HA -0.088 4.462 4.550 -0.000 0.000 0.286 116 Y C 2.613 178.737 175.900 0.374 0.000 1.145 116 Y CA 1.180 59.486 58.100 0.343 0.000 1.148 116 Y CB -0.317 38.272 38.460 0.216 0.000 0.981 116 Y HN 0.180 nan 8.280 nan 0.000 0.507 117 I N -1.210 119.502 120.570 0.236 0.000 2.194 117 I HA -0.391 3.778 4.170 -0.000 0.000 0.246 117 I C 2.108 178.352 176.117 0.210 0.000 1.093 117 I CA 1.848 63.239 61.300 0.153 0.000 1.355 117 I CB -0.648 37.440 38.000 0.147 0.000 1.046 117 I HN 0.223 nan 8.210 nan 0.000 0.413 118 Y N 1.873 122.235 120.300 0.104 0.000 2.207 118 Y HA -0.311 4.239 4.550 -0.000 0.000 0.287 118 Y C 2.966 178.940 175.900 0.123 0.000 1.156 118 Y CA 2.118 60.237 58.100 0.032 0.000 1.182 118 Y CB -0.550 37.809 38.460 -0.167 0.000 0.979 118 Y HN 0.333 nan 8.280 nan 0.000 0.521 119 T N -3.944 110.807 114.554 0.328 0.000 2.962 119 T HA -0.223 4.127 4.350 -0.000 0.000 0.270 119 T C 1.572 176.405 174.700 0.221 0.000 1.088 119 T CA 1.280 63.556 62.100 0.294 0.000 1.127 119 T CB -0.754 68.415 68.868 0.501 0.000 0.883 119 T HN 0.458 nan 8.240 nan 0.000 0.493 120 W N 2.125 123.462 121.300 0.061 0.000 2.523 120 W HA 0.135 4.795 4.660 -0.000 0.000 0.278 120 W C 2.849 179.352 176.519 -0.026 0.000 1.236 120 W CA 1.176 58.539 57.345 0.031 0.000 1.306 120 W CB -0.079 29.286 29.460 -0.158 0.000 1.101 120 W HN 0.478 nan 8.180 nan 0.000 0.577 121 T N -4.204 110.410 114.554 0.100 0.000 3.034 121 T HA 0.164 4.513 4.350 -0.000 0.000 0.248 121 T C 1.605 176.202 174.700 -0.172 0.000 1.040 121 T CA 0.594 62.683 62.100 -0.017 0.000 1.107 121 T CB 0.196 69.046 68.868 -0.031 0.000 0.932 121 T HN -0.219 nan 8.240 nan 0.000 0.474 122 K N 0.374 120.547 120.400 -0.378 0.000 2.606 122 K HA 0.307 4.627 4.320 -0.000 0.000 0.199 122 K C -0.098 176.304 176.600 -0.330 0.000 1.403 122 K CA 0.156 56.147 56.287 -0.493 0.000 1.011 122 K CB 0.268 32.131 32.500 -1.063 0.000 1.623 122 K HN 0.216 nan 8.250 nan 0.000 0.512 123 N N 1.381 119.889 118.700 -0.319 0.000 2.577 123 N HA 0.103 4.843 4.740 -0.000 0.000 0.275 123 N C 0.257 175.815 175.510 0.079 0.000 1.091 123 N CA 0.042 53.084 53.050 -0.014 0.000 0.843 123 N CB 1.568 40.188 38.487 0.222 0.000 1.295 123 N HN -0.156 nan 8.380 nan 0.000 0.530 124 R N 3.035 123.518 120.500 -0.029 0.000 2.249 124 R HA 0.125 4.465 4.340 -0.000 0.000 0.230 124 R C 0.884 177.122 176.300 -0.103 0.000 1.121 124 R CA 1.554 57.570 56.100 -0.140 0.000 0.997 124 R CB 0.038 30.170 30.300 -0.280 0.000 0.867 124 R HN 0.543 nan 8.270 nan 0.000 0.465 125 M N -0.689 118.922 119.600 0.019 0.000 2.404 125 M HA 0.097 4.577 4.480 -0.000 0.000 0.271 125 M C -0.387 175.946 176.300 0.055 0.000 1.128 125 M CA -0.345 54.949 55.300 -0.010 0.000 0.982 125 M CB -0.427 32.180 32.600 0.012 0.000 1.445 125 M HN 0.176 nan 8.290 nan 0.000 0.495 126 W N 1.931 123.257 121.300 0.044 0.000 2.170 126 W HA 0.001 4.660 4.660 -0.000 0.000 0.342 126 W C 0.995 177.553 176.519 0.065 0.000 1.294 126 W CA 0.765 58.174 57.345 0.106 0.000 1.246 126 W CB 0.822 30.449 29.460 0.278 0.000 1.156 126 W HN 0.318 nan 8.180 nan 0.000 0.572 127 R N 2.519 122.580 120.500 -0.731 0.000 2.302 127 R HA 0.099 4.439 4.340 -0.000 0.000 0.187 127 R C 0.518 176.684 176.300 -0.224 0.000 0.904 127 R CA 0.119 55.983 56.100 -0.393 0.000 1.105 127 R CB 0.179 30.202 30.300 -0.462 0.000 1.239 127 R HN 0.312 nan 8.270 nan 0.000 0.620 128 K N 1.017 121.078 120.400 -0.566 0.000 2.273 128 K HA 0.116 4.436 4.320 -0.000 0.000 0.240 128 K C 0.343 177.119 176.600 0.294 0.000 1.056 128 K CA 0.218 56.467 56.287 -0.065 0.000 0.910 128 K CB 0.497 32.926 32.500 -0.118 0.000 1.196 128 K HN 0.195 nan 8.250 nan 0.000 0.509 129 T N -0.810 113.890 114.554 0.244 0.000 2.681 129 T HA 0.094 4.444 4.350 -0.000 0.000 0.333 129 T C 0.795 175.664 174.700 0.281 0.000 1.049 129 T CA -0.257 61.975 62.100 0.221 0.000 1.002 129 T CB 0.385 69.298 68.868 0.075 0.000 1.161 129 T HN 0.367 nan 8.240 nan 0.000 0.519 130 R N 0.389 120.920 120.500 0.052 0.000 2.629 130 R HA 0.258 4.598 4.340 -0.000 0.000 0.386 130 R C 0.534 176.590 176.300 -0.406 0.000 1.071 130 R CA -0.222 55.795 56.100 -0.139 0.000 1.104 130 R CB -0.141 30.047 30.300 -0.186 0.000 1.370 130 R HN 0.860 nan 8.270 nan 0.000 0.574 131 S N 0.310 115.664 115.700 -0.577 0.000 2.585 131 S HA 0.205 4.674 4.470 -0.000 0.000 0.273 131 S C 0.714 174.871 174.600 -0.739 0.000 1.339 131 S CA -0.445 56.958 58.200 -1.328 0.000 1.028 131 S CB 1.209 63.927 63.200 -0.803 0.000 0.906 131 S HN 0.256 nan 8.310 nan 0.000 0.528 132 T N 0.802 114.919 114.554 -0.729 0.000 2.882 132 T HA 0.435 4.785 4.350 -0.000 0.000 0.287 132 T C -0.344 174.286 174.700 -0.118 0.000 1.014 132 T CA -0.921 61.036 62.100 -0.237 0.000 1.049 132 T CB 0.155 68.995 68.868 -0.047 0.000 1.001 132 T HN 0.706 nan 8.240 nan 0.000 0.525 133 N N 0.024 118.690 118.700 -0.057 0.000 2.292 133 N HA 0.540 5.279 4.740 -0.000 0.000 0.303 133 N C -0.718 174.786 175.510 -0.011 0.000 1.140 133 N CA -0.692 52.346 53.050 -0.020 0.000 0.788 133 N CB 2.177 40.631 38.487 -0.054 0.000 1.361 133 N HN 0.966 nan 8.380 nan 0.000 0.489 134 A N -0.149 122.676 122.820 0.009 0.000 2.440 134 A HA 0.507 4.826 4.320 -0.000 0.000 0.251 134 A C 1.239 178.819 177.584 -0.007 0.000 1.089 134 A CA 0.685 52.728 52.037 0.010 0.000 0.779 134 A CB -0.475 18.539 19.000 0.024 0.000 1.022 134 A HN 0.954 nan 8.150 nan 0.000 0.492 135 G N 0.656 109.453 108.800 -0.006 0.000 2.155 135 G HA2 -0.076 3.883 3.960 -0.000 0.000 0.257 135 G HA3 -0.076 3.883 3.960 -0.000 0.000 0.257 135 G C 0.391 175.277 174.900 -0.023 0.000 0.983 135 G CA 1.093 46.186 45.100 -0.011 0.000 0.676 135 G HN 1.980 nan 8.290 nan 0.000 0.528 136 T N -2.103 112.434 114.554 -0.030 0.000 2.840 136 T HA 0.576 4.926 4.350 -0.000 0.000 0.317 136 T C 1.370 176.050 174.700 -0.033 0.000 1.401 136 T CA 1.078 63.155 62.100 -0.039 0.000 1.028 136 T CB 0.976 69.803 68.868 -0.068 0.000 1.317 136 T HN 0.800 nan 8.240 nan 0.000 0.495 137 T N -0.434 114.104 114.554 -0.027 0.000 3.067 137 T HA 0.166 4.516 4.350 -0.000 0.000 0.261 137 T C 1.156 175.841 174.700 -0.024 0.000 1.110 137 T CA 0.100 62.188 62.100 -0.020 0.000 1.113 137 T CB -0.736 68.126 68.868 -0.010 0.000 0.917 137 T HN 0.600 nan 8.240 nan 0.000 0.499 138 c N 2.737 121.318 118.600 -0.032 0.000 2.657 138 c HA 0.419 4.989 4.570 -0.000 0.000 0.420 138 c C 0.553 174.631 174.090 -0.019 0.000 1.323 138 c CA -0.963 55.355 56.329 -0.018 0.000 1.894 138 c CB -0.948 41.531 42.510 -0.052 0.000 2.681 138 c HN 0.465 nan 8.230 nan 0.000 0.613 139 I N 2.618 123.219 120.570 0.051 0.000 2.493 139 I HA 0.674 4.843 4.170 -0.000 0.000 0.298 139 I C 0.587 176.823 176.117 0.198 0.000 0.998 139 I CA 0.619 61.943 61.300 0.040 0.000 1.137 139 I CB 0.625 38.574 38.000 -0.085 0.000 1.310 139 I HN 1.036 nan 8.210 nan 0.000 0.445 140 G N 4.142 113.006 108.800 0.107 0.000 2.692 140 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.686 140 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.686 140 G C -0.681 174.348 174.900 0.214 0.000 1.243 140 G CA -0.928 44.286 45.100 0.190 0.000 0.782 140 G HN 0.653 nan 8.290 nan 0.000 0.625 141 T N 1.301 115.959 114.554 0.173 0.000 2.887 141 T HA 0.520 4.870 4.350 -0.000 0.000 0.288 141 T C -0.422 174.344 174.700 0.111 0.000 1.021 141 T CA -0.388 61.812 62.100 0.166 0.000 1.000 141 T CB 1.826 70.721 68.868 0.045 0.000 1.034 141 T HN 0.729 nan 8.240 nan 0.000 0.467 142 D N 3.512 123.975 120.400 0.105 0.000 2.338 142 D HA 0.138 4.778 4.640 -0.000 0.000 0.255 142 D C -1.164 175.270 176.300 0.223 0.000 1.237 142 D CA -2.117 51.987 54.000 0.173 0.000 0.883 142 D CB 1.367 42.259 40.800 0.153 0.000 1.087 142 D HN 0.112 nan 8.370 nan 0.000 0.485 143 P HA -0.121 nan 4.420 nan 0.000 0.220 143 P C 0.702 178.321 177.300 0.531 0.000 1.148 143 P CA 0.643 63.875 63.100 0.220 0.000 0.803 143 P CB 0.381 32.089 31.700 0.013 0.000 0.782 144 N N -0.266 118.811 118.700 0.628 0.000 2.362 144 N HA 0.014 4.754 4.740 -0.000 0.000 0.211 144 N C 0.804 176.565 175.510 0.419 0.000 1.170 144 N CA 0.088 53.496 53.050 0.598 0.000 0.828 144 N CB -0.255 38.492 38.487 0.433 0.000 1.034 144 N HN -0.132 nan 8.380 nan 0.000 0.475 145 R N -0.801 119.911 120.500 0.352 0.000 2.565 145 R HA 0.234 4.573 4.340 -0.000 0.000 0.347 145 R C 0.267 176.740 176.300 0.289 0.000 1.010 145 R CA -0.064 56.178 56.100 0.237 0.000 1.126 145 R CB -0.349 30.010 30.300 0.098 0.000 1.331 145 R HN 0.255 nan 8.270 nan 0.000 0.552 146 N N -0.024 118.864 118.700 0.315 0.000 2.187 146 N HA 0.130 4.870 4.740 -0.000 0.000 0.212 146 N C -0.693 174.739 175.510 -0.130 0.000 1.152 146 N CA -0.031 53.095 53.050 0.128 0.000 0.872 146 N CB 0.492 38.931 38.487 -0.080 0.000 1.025 146 N HN -0.105 nan 8.380 nan 0.000 0.514 147 F N 0.624 120.618 119.950 0.073 0.000 2.403 147 F HA 0.195 4.721 4.527 -0.000 0.000 0.326 147 F C 0.928 176.709 175.800 -0.031 0.000 1.081 147 F CA -0.846 57.079 58.000 -0.126 0.000 1.041 147 F CB 0.854 39.775 39.000 -0.131 0.000 1.234 147 F HN -0.129 nan 8.300 nan 0.000 0.503 148 D N 1.691 122.101 120.400 0.018 0.000 2.801 148 D HA 0.385 5.025 4.640 -0.000 0.000 0.232 148 D C -0.884 175.576 176.300 0.266 0.000 1.128 148 D CA 0.234 54.298 54.000 0.107 0.000 1.003 148 D CB -0.368 40.468 40.800 0.061 0.000 1.110 148 D HN 0.535 nan 8.370 nan 0.000 0.477 149 A N 1.165 124.096 122.820 0.186 0.000 2.545 149 A HA 0.590 4.910 4.320 -0.000 0.000 0.300 149 A C 1.019 178.285 177.584 -0.530 0.000 1.252 149 A CA -0.360 51.622 52.037 -0.091 0.000 0.753 149 A CB 0.590 19.697 19.000 0.179 0.000 1.144 149 A HN 0.442 nan 8.150 nan 0.000 0.457 150 G N 1.147 109.535 108.800 -0.686 0.000 2.390 150 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.299 150 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.299 150 G C 0.271 175.106 174.900 -0.108 0.000 1.002 150 G CA 0.652 45.477 45.100 -0.458 0.000 0.979 150 G HN 1.628 nan 8.290 nan 0.000 0.513 151 W N -0.894 120.313 121.300 -0.156 0.000 2.435 151 W HA 0.255 4.915 4.660 -0.000 0.000 0.337 151 W C 1.295 177.778 176.519 -0.060 0.000 1.300 151 W CA 0.588 57.883 57.345 -0.083 0.000 1.298 151 W CB -0.138 29.276 29.460 -0.076 0.000 1.217 151 W HN 0.965 nan 8.180 nan 0.000 0.565 152 c N 5.060 123.188 118.600 -0.786 0.000 4.331 152 c HA -0.306 4.264 4.570 -0.000 0.000 0.293 152 c C 2.045 175.884 174.090 -0.418 0.000 1.436 152 c CA 2.003 57.836 56.329 -0.828 0.000 1.993 152 c CB -2.551 39.039 42.510 -1.534 0.000 1.266 152 c HN 0.938 nan 8.230 nan 0.000 0.795 153 T N -4.315 110.103 114.554 -0.226 0.000 3.057 153 T HA 0.325 4.675 4.350 -0.000 0.000 0.254 153 T C 0.561 175.212 174.700 -0.081 0.000 1.094 153 T CA 1.259 63.288 62.100 -0.119 0.000 1.088 153 T CB 0.461 69.301 68.868 -0.047 0.000 0.934 153 T HN 0.846 nan 8.240 nan 0.000 0.497 154 T N -0.914 113.593 114.554 -0.078 0.000 2.885 154 T HA 0.487 4.837 4.350 -0.000 0.000 0.322 154 T C 0.501 175.162 174.700 -0.066 0.000 1.387 154 T CA 0.353 62.418 62.100 -0.059 0.000 1.041 154 T CB 0.953 69.800 68.868 -0.036 0.000 1.287 154 T HN 0.818 nan 8.240 nan 0.000 0.491 155 G N 1.203 109.959 108.800 -0.074 0.000 2.233 155 G HA2 0.155 4.115 3.960 -0.000 0.000 0.270 155 G HA3 0.155 4.115 3.960 -0.000 0.000 0.270 155 G C 0.189 175.027 174.900 -0.102 0.000 1.011 155 G CA 0.453 45.495 45.100 -0.096 0.000 0.762 155 G HN 1.424 nan 8.290 nan 0.000 0.511 156 A N -1.290 121.465 122.820 -0.108 0.000 2.515 156 A HA 0.889 5.209 4.320 -0.000 0.000 0.298 156 A C -0.060 177.460 177.584 -0.106 0.000 1.059 156 A CA 0.596 52.566 52.037 -0.112 0.000 0.698 156 A CB 1.579 20.485 19.000 -0.156 0.000 1.289 156 A HN 1.499 nan 8.150 nan 0.000 0.404 157 S N -0.373 115.297 115.700 -0.051 0.000 2.616 157 S HA 0.516 4.986 4.470 -0.000 0.000 0.277 157 S C 1.190 175.836 174.600 0.077 0.000 1.234 157 S CA 0.368 58.569 58.200 0.002 0.000 1.028 157 S CB 0.808 64.028 63.200 0.033 0.000 0.988 157 S HN 1.380 nan 8.310 nan 0.000 0.522 158 T N -0.169 114.430 114.554 0.075 0.000 3.086 158 T HA 0.193 4.543 4.350 -0.000 0.000 0.250 158 T C 0.039 174.855 174.700 0.193 0.000 1.074 158 T CA -0.248 61.951 62.100 0.166 0.000 0.988 158 T CB -0.141 68.755 68.868 0.046 0.000 0.988 158 T HN 0.482 nan 8.240 nan 0.000 0.530 159 D N 2.845 123.287 120.400 0.071 0.000 2.317 159 D HA 0.260 4.899 4.640 -0.000 0.000 0.234 159 D C -1.542 174.528 176.300 -0.384 0.000 1.112 159 D CA -2.636 51.289 54.000 -0.125 0.000 0.840 159 D CB 2.129 42.884 40.800 -0.076 0.000 1.078 159 D HN -0.014 nan 8.370 nan 0.000 0.486 160 P HA -0.079 nan 4.420 nan 0.000 0.226 160 P C 0.966 178.024 177.300 -0.404 0.000 1.146 160 P CA 0.489 62.901 63.100 -1.146 0.000 0.773 160 P CB 0.104 31.271 31.700 -0.887 0.000 0.772 161 c N -0.701 117.755 118.600 -0.240 0.000 2.626 161 c HA 0.159 4.729 4.570 -0.000 0.000 0.266 161 c C 0.795 174.841 174.090 -0.074 0.000 1.317 161 c CA -0.092 56.171 56.329 -0.109 0.000 1.716 161 c CB -1.382 41.082 42.510 -0.078 0.000 1.819 161 c HN 0.204 nan 8.230 nan 0.000 0.578 162 D N 0.623 120.979 120.400 -0.074 0.000 2.277 162 D HA 0.143 4.783 4.640 -0.000 0.000 0.250 162 D C 0.949 177.221 176.300 -0.047 0.000 1.032 162 D CA -0.347 53.625 54.000 -0.047 0.000 0.947 162 D CB 0.582 41.367 40.800 -0.025 0.000 1.159 162 D HN 0.096 nan 8.370 nan 0.000 0.460 163 E N -0.208 119.936 120.200 -0.093 0.000 2.338 163 E HA -0.070 4.280 4.350 -0.000 0.000 0.197 163 E C 0.943 177.486 176.600 -0.095 0.000 1.007 163 E CA 0.878 57.184 56.400 -0.155 0.000 0.849 163 E CB 0.015 29.603 29.700 -0.186 0.000 0.774 163 E HN 0.519 nan 8.360 nan 0.000 0.506 164 T N -2.267 112.265 114.554 -0.038 0.000 3.266 164 T HA 0.050 4.400 4.350 -0.000 0.000 0.278 164 T C 0.263 174.992 174.700 0.048 0.000 1.010 164 T CA -0.699 61.395 62.100 -0.009 0.000 0.909 164 T CB -0.644 68.191 68.868 -0.055 0.000 1.122 164 T HN -0.068 nan 8.240 nan 0.000 0.536 165 Y N 2.497 122.768 120.300 -0.049 0.000 2.805 165 Y HA 0.138 4.687 4.550 -0.000 0.000 0.331 165 Y C 1.578 177.486 175.900 0.013 0.000 1.241 165 Y CA -1.329 56.754 58.100 -0.029 0.000 1.546 165 Y CB 0.231 38.680 38.460 -0.019 0.000 1.248 165 Y HN 0.553 nan 8.280 nan 0.000 0.559 166 c N 4.263 122.579 118.600 -0.472 0.000 2.618 166 c HA 0.649 5.219 4.570 -0.000 0.000 0.264 166 c C 1.079 174.975 174.090 -0.324 0.000 1.334 166 c CA 0.063 56.182 56.329 -0.348 0.000 1.731 166 c CB -1.535 40.694 42.510 -0.469 0.000 1.852 166 c HN 1.448 nan 8.230 nan 0.000 0.566 167 G N 0.912 109.001 108.800 -1.185 0.000 2.661 167 G HA2 -0.002 3.957 3.960 -0.000 0.000 0.685 167 G HA3 -0.002 3.957 3.960 -0.000 0.000 0.685 167 G C 0.494 175.322 174.900 -0.120 0.000 1.298 167 G CA 0.291 44.990 45.100 -0.669 0.000 0.855 167 G HN 1.172 nan 8.290 nan 0.000 0.560 168 S N -0.566 115.175 115.700 0.069 0.000 2.406 168 S HA 0.520 4.990 4.470 -0.000 0.000 0.228 168 S C 1.202 175.857 174.600 0.092 0.000 1.020 168 S CA 1.986 60.284 58.200 0.163 0.000 0.965 168 S CB 0.056 63.318 63.200 0.103 0.000 0.798 168 S HN 2.502 nan 8.310 nan 0.000 0.488 169 A N 0.088 122.802 122.820 -0.176 0.000 2.601 169 A HA 0.783 5.103 4.320 -0.000 0.000 0.291 169 A C -0.583 176.371 177.584 -1.049 0.000 1.075 169 A CA -0.560 50.995 52.037 -0.805 0.000 0.671 169 A CB 0.296 18.993 19.000 -0.504 0.000 1.277 169 A HN 0.986 nan 8.150 nan 0.000 0.417 170 A N 0.281 122.100 122.820 -1.668 0.000 2.546 170 A HA 0.484 4.803 4.320 -0.000 0.000 0.243 170 A C 0.647 177.837 177.584 -0.657 0.000 1.063 170 A CA 1.170 52.514 52.037 -1.155 0.000 0.757 170 A CB -0.782 17.649 19.000 -0.948 0.000 0.991 170 A HN 1.384 nan 8.150 nan 0.000 0.503 171 E N 0.844 120.697 120.200 -0.579 0.000 3.070 171 E HA -0.257 4.093 4.350 -0.000 0.000 0.285 171 E C 1.265 177.654 176.600 -0.351 0.000 0.972 171 E CA 0.760 56.855 56.400 -0.509 0.000 0.915 171 E CB -2.003 27.413 29.700 -0.473 0.000 1.466 171 E HN 1.092 nan 8.360 nan 0.000 0.432 172 S N -0.389 115.123 115.700 -0.314 0.000 2.419 172 S HA -0.147 4.322 4.470 -0.000 0.000 0.233 172 S C 0.832 175.348 174.600 -0.141 0.000 1.016 172 S CA 0.814 58.895 58.200 -0.199 0.000 0.974 172 S CB 0.156 63.264 63.200 -0.154 0.000 0.786 172 S HN 0.203 nan 8.310 nan 0.000 0.492 173 E N 1.529 121.628 120.200 -0.170 0.000 2.283 173 E HA 0.283 4.632 4.350 -0.000 0.000 0.278 173 E C 0.610 177.135 176.600 -0.124 0.000 1.027 173 E CA -0.342 55.988 56.400 -0.115 0.000 0.843 173 E CB 0.939 30.565 29.700 -0.122 0.000 1.062 173 E HN 0.348 nan 8.360 nan 0.000 0.401 174 K N 1.945 122.315 120.400 -0.051 0.000 2.103 174 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 174 K C 1.437 177.985 176.600 -0.088 0.000 1.048 174 K CA 1.452 57.706 56.287 -0.055 0.000 0.930 174 K CB 0.124 32.620 32.500 -0.006 0.000 0.716 174 K HN 0.350 nan 8.250 nan 0.000 0.444 175 E N 0.065 120.209 120.200 -0.093 0.000 2.072 175 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 175 E C 2.127 178.629 176.600 -0.163 0.000 0.985 175 E CA 1.956 58.286 56.400 -0.117 0.000 0.801 175 E CB -0.400 29.222 29.700 -0.129 0.000 0.750 175 E HN 0.469 nan 8.360 nan 0.000 0.452 176 T N -1.022 113.377 114.554 -0.259 0.000 2.942 176 T HA -0.061 4.289 4.350 -0.000 0.000 0.265 176 T C 1.889 176.326 174.700 -0.437 0.000 1.062 176 T CA 1.139 62.975 62.100 -0.440 0.000 1.139 176 T CB -0.094 68.288 68.868 -0.810 0.000 0.883 176 T HN -0.057 nan 8.240 nan 0.000 0.468 177 K N 1.985 122.188 120.400 -0.329 0.000 2.057 177 K HA 0.194 4.514 4.320 -0.000 0.000 0.207 177 K C 2.448 178.966 176.600 -0.135 0.000 1.049 177 K CA 1.278 57.414 56.287 -0.251 0.000 0.931 177 K CB -0.892 31.496 32.500 -0.188 0.000 0.714 177 K HN 0.405 nan 8.250 nan 0.000 0.440 178 A N 0.793 123.561 122.820 -0.086 0.000 1.898 178 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 178 A C 2.215 179.833 177.584 0.058 0.000 1.181 178 A CA 1.533 53.566 52.037 -0.007 0.000 0.620 178 A CB -0.708 18.285 19.000 -0.011 0.000 0.819 178 A HN 0.416 nan 8.150 nan 0.000 0.442 179 L N -0.755 120.498 121.223 0.051 0.000 2.027 179 L HA -0.107 4.232 4.340 -0.000 0.000 0.206 179 L C 2.814 179.765 176.870 0.136 0.000 1.074 179 L CA 1.474 56.403 54.840 0.149 0.000 0.745 179 L CB -0.368 41.832 42.059 0.235 0.000 0.898 179 L HN 0.379 nan 8.230 nan 0.000 0.433 180 A N -0.506 122.322 122.820 0.013 0.000 1.933 180 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 180 A C 1.871 179.516 177.584 0.103 0.000 1.175 180 A CA 1.932 53.898 52.037 -0.119 0.000 0.628 180 A CB -0.679 18.009 19.000 -0.521 0.000 0.814 180 A HN 0.497 nan 8.150 nan 0.000 0.444 181 D N -1.083 119.348 120.400 0.051 0.000 2.097 181 D HA -0.141 4.498 4.640 -0.000 0.000 0.195 181 D C 1.624 177.985 176.300 0.101 0.000 0.989 181 D CA 1.321 55.363 54.000 0.069 0.000 0.827 181 D CB -0.447 40.379 40.800 0.043 0.000 0.966 181 D HN 0.466 nan 8.370 nan 0.000 0.456 182 F N 1.184 121.141 119.950 0.011 0.000 2.102 182 F HA -0.121 4.405 4.527 -0.000 0.000 0.298 182 F C 2.211 177.987 175.800 -0.041 0.000 1.105 182 F CA 1.179 59.175 58.000 -0.006 0.000 1.239 182 F CB -0.161 38.851 39.000 0.020 0.000 0.991 182 F HN -0.106 nan 8.300 nan 0.000 0.474 183 I N -0.016 120.612 120.570 0.097 0.000 2.252 183 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 183 I C 2.509 178.589 176.117 -0.062 0.000 1.102 183 I CA 1.219 62.501 61.300 -0.030 0.000 1.385 183 I CB -0.521 37.516 38.000 0.062 0.000 1.064 183 I HN 0.109 nan 8.210 nan 0.000 0.414 184 R N 0.851 121.390 120.500 0.065 0.000 2.081 184 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 184 R C 1.880 178.131 176.300 -0.083 0.000 1.131 184 R CA 1.654 57.763 56.100 0.015 0.000 0.960 184 R CB -0.482 29.880 30.300 0.103 0.000 0.856 184 R HN 0.537 nan 8.270 nan 0.000 0.436 185 N N 0.230 118.846 118.700 -0.140 0.000 2.453 185 N HA -0.055 4.684 4.740 -0.000 0.000 0.183 185 N C -0.200 175.159 175.510 -0.250 0.000 1.041 185 N CA 0.385 53.323 53.050 -0.187 0.000 0.900 185 N CB 0.117 38.474 38.487 -0.218 0.000 0.961 185 N HN 0.181 nan 8.380 nan 0.000 0.443 186 N N 0.271 118.775 118.700 -0.327 0.000 2.573 186 N HA 0.043 4.783 4.740 -0.000 0.000 0.262 186 N C 0.121 175.540 175.510 -0.152 0.000 1.029 186 N CA 0.072 52.948 53.050 -0.290 0.000 0.882 186 N CB 1.765 39.928 38.487 -0.540 0.000 1.204 186 N HN 0.053 nan 8.380 nan 0.000 0.519 187 S N 0.858 116.530 115.700 -0.046 0.000 2.426 187 S HA -0.363 4.107 4.470 -0.000 0.000 0.246 187 S C 1.518 176.127 174.600 0.014 0.000 1.339 187 S CA 2.307 60.496 58.200 -0.019 0.000 1.672 187 S CB -1.334 61.856 63.200 -0.016 0.000 2.267 187 S HN 0.665 nan 8.310 nan 0.000 0.708 188 S N 1.284 117.006 115.700 0.037 0.000 2.502 188 S HA 0.442 4.912 4.470 -0.000 0.000 0.228 188 S C 0.675 175.348 174.600 0.120 0.000 1.061 188 S CA 0.077 58.330 58.200 0.089 0.000 0.935 188 S CB -0.425 62.856 63.200 0.136 0.000 0.809 188 S HN 0.645 nan 8.310 nan 0.000 0.510 189 I N 2.947 123.589 120.570 0.120 0.000 2.581 189 I HA 0.143 4.313 4.170 -0.000 0.000 0.285 189 I C 1.045 177.235 176.117 0.121 0.000 1.129 189 I CA -0.196 61.202 61.300 0.163 0.000 1.397 189 I CB 0.674 38.767 38.000 0.156 0.000 1.399 189 I HN 0.145 nan 8.210 nan 0.000 0.537 190 K N 4.960 125.452 120.400 0.153 0.000 2.399 190 K HA 0.394 4.714 4.320 -0.000 0.000 0.196 190 K C 0.165 176.925 176.600 0.267 0.000 1.103 190 K CA 0.223 56.617 56.287 0.178 0.000 0.986 190 K CB 0.985 33.593 32.500 0.180 0.000 0.952 190 K HN 0.662 nan 8.250 nan 0.000 0.541 191 A N 0.586 123.552 122.820 0.243 0.000 2.475 191 A HA 0.604 4.924 4.320 -0.000 0.000 0.301 191 A C -1.957 175.817 177.584 0.318 0.000 1.059 191 A CA -0.586 51.633 52.037 0.304 0.000 0.710 191 A CB 1.239 20.401 19.000 0.270 0.000 1.288 191 A HN 0.143 nan 8.150 nan 0.000 0.408 192 Y N 1.942 122.371 120.300 0.215 0.000 2.338 192 Y HA 0.686 5.236 4.550 -0.000 0.000 0.333 192 Y C -1.526 174.548 175.900 0.290 0.000 0.968 192 Y CA -0.929 57.315 58.100 0.239 0.000 1.123 192 Y CB 1.346 39.897 38.460 0.152 0.000 1.165 192 Y HN 0.577 nan 8.280 nan 0.000 0.452 193 L N 6.271 127.319 121.223 -0.292 0.000 2.349 193 L HA 0.527 4.867 4.340 -0.000 0.000 0.278 193 L C -0.403 176.264 176.870 -0.337 0.000 0.996 193 L CA -0.782 53.987 54.840 -0.119 0.000 0.825 193 L CB 2.140 44.221 42.059 0.036 0.000 1.243 193 L HN 0.626 nan 8.230 nan 0.000 0.412 194 T N 4.437 118.892 114.554 -0.165 0.000 2.809 194 T HA 0.581 4.931 4.350 -0.000 0.000 0.284 194 T C -0.514 174.302 174.700 0.193 0.000 0.992 194 T CA -0.456 61.603 62.100 -0.069 0.000 0.957 194 T CB 0.589 69.405 68.868 -0.087 0.000 0.942 194 T HN 0.237 nan 8.240 nan 0.000 0.439 195 I N 6.258 126.907 120.570 0.133 0.000 2.336 195 I HA 0.455 4.625 4.170 -0.000 0.000 0.292 195 I C 0.626 176.812 176.117 0.115 0.000 0.991 195 I CA -0.503 60.904 61.300 0.179 0.000 1.227 195 I CB 0.817 38.898 38.000 0.134 0.000 1.366 195 I HN 0.705 nan 8.210 nan 0.000 0.466 196 H N 3.275 122.466 119.070 0.200 0.000 2.906 196 H HA 0.697 5.253 4.556 -0.000 0.000 0.337 196 H C -0.475 175.021 175.328 0.280 0.000 1.257 196 H CA -0.609 55.588 56.048 0.248 0.000 1.192 196 H CB 2.606 32.502 29.762 0.224 0.000 1.912 196 H HN 0.632 nan 8.280 nan 0.000 0.573 197 S N -0.119 115.873 115.700 0.487 0.000 2.596 197 S HA 0.507 4.977 4.470 -0.000 0.000 0.270 197 S C -1.535 173.320 174.600 0.425 0.000 1.155 197 S CA -0.892 57.557 58.200 0.415 0.000 0.827 197 S CB 1.766 65.238 63.200 0.453 0.000 1.130 197 S HN 0.616 nan 8.310 nan 0.000 0.467 198 Y N -1.317 119.046 120.300 0.106 0.000 2.675 198 Y HA 0.934 5.484 4.550 -0.000 0.000 0.328 198 Y C 0.799 176.659 175.900 -0.067 0.000 1.092 198 Y CA -0.811 57.286 58.100 -0.004 0.000 1.190 198 Y CB 1.259 39.647 38.460 -0.120 0.000 1.350 198 Y HN 0.781 nan 8.280 nan 0.000 0.525 199 S N -1.736 113.966 115.700 0.002 0.000 4.596 199 S HA -0.123 4.347 4.470 -0.000 0.000 0.057 199 S C -0.517 173.931 174.600 -0.253 0.000 0.865 199 S CA 0.055 58.178 58.200 -0.128 0.000 0.941 199 S CB -0.925 62.130 63.200 -0.241 0.000 0.424 199 S HN 0.794 nan 8.310 nan 0.000 0.794 200 Q N 0.298 119.853 119.800 -0.409 0.000 2.457 200 Q HA -0.139 4.201 4.340 -0.000 0.000 0.333 200 Q C -0.630 174.710 176.000 -1.099 0.000 1.448 200 Q CA 1.089 56.194 55.803 -1.164 0.000 0.891 200 Q CB -1.258 26.981 28.738 -0.831 0.000 1.142 200 Q HN 0.621 nan 8.270 nan 0.000 0.375 201 M N 0.648 119.889 119.600 -0.598 0.000 2.593 201 M HA 0.620 5.100 4.480 -0.000 0.000 0.290 201 M C -0.602 175.670 176.300 -0.047 0.000 1.244 201 M CA -0.831 54.342 55.300 -0.211 0.000 0.857 201 M CB 2.167 34.651 32.600 -0.193 0.000 1.738 201 M HN 0.150 nan 8.290 nan 0.000 0.461 202 I N 3.426 123.972 120.570 -0.040 0.000 2.382 202 I HA 0.361 4.531 4.170 -0.000 0.000 0.286 202 I C -1.174 174.922 176.117 -0.035 0.000 1.002 202 I CA -0.815 60.352 61.300 -0.221 0.000 1.135 202 I CB 1.300 39.034 38.000 -0.443 0.000 1.288 202 I HN 0.320 nan 8.210 nan 0.000 0.448 203 L N 7.103 128.306 121.223 -0.032 0.000 2.331 203 L HA 0.527 4.867 4.340 -0.000 0.000 0.275 203 L C -0.352 176.571 176.870 0.088 0.000 1.022 203 L CA -0.746 54.045 54.840 -0.081 0.000 0.812 203 L CB 0.980 42.935 42.059 -0.172 0.000 1.257 203 L HN 0.474 nan 8.230 nan 0.000 0.435 204 Y N 0.114 120.408 120.300 -0.011 0.000 2.633 204 Y HA 0.800 5.350 4.550 -0.000 0.000 0.339 204 Y C -2.705 173.022 175.900 -0.288 0.000 1.045 204 Y CA -3.440 54.538 58.100 -0.202 0.000 1.098 204 Y CB -0.002 38.292 38.460 -0.275 0.000 1.296 204 Y HN 0.371 nan 8.280 nan 0.000 0.494 205 P HA 0.048 nan 4.420 nan 0.000 0.269 205 P C -1.356 175.704 177.300 -0.401 0.000 1.217 205 P CA 0.433 63.211 63.100 -0.537 0.000 0.783 205 P CB 0.289 31.285 31.700 -1.173 0.000 0.898 206 Y N -0.639 119.504 120.300 -0.261 0.000 2.496 206 Y HA 0.308 4.858 4.550 -0.000 0.000 0.331 206 Y C 1.717 177.441 175.900 -0.294 0.000 1.140 206 Y CA 0.239 58.141 58.100 -0.330 0.000 1.166 206 Y CB 1.427 39.565 38.460 -0.538 0.000 1.249 206 Y HN 0.241 nan 8.280 nan 0.000 0.479 207 S N -0.389 115.284 115.700 -0.046 0.000 2.514 207 S HA -0.064 4.406 4.470 -0.000 0.000 0.223 207 S C 1.278 175.848 174.600 -0.050 0.000 1.046 207 S CA -0.002 58.159 58.200 -0.065 0.000 0.914 207 S CB -0.075 63.125 63.200 -0.001 0.000 0.807 207 S HN 0.774 nan 8.310 nan 0.000 0.497 208 Y N 1.680 121.988 120.300 0.013 0.000 2.544 208 Y HA 0.503 5.053 4.550 -0.000 0.000 0.286 208 Y C 0.230 176.060 175.900 -0.118 0.000 1.141 208 Y CA -0.152 57.928 58.100 -0.033 0.000 1.299 208 Y CB -0.218 38.261 38.460 0.033 0.000 1.030 208 Y HN 0.057 nan 8.280 nan 0.000 0.543 209 D N -2.159 117.985 120.400 -0.427 0.000 2.602 209 D HA 0.222 4.861 4.640 -0.000 0.000 0.236 209 D C -0.572 175.510 176.300 -0.363 0.000 1.209 209 D CA -0.871 52.909 54.000 -0.366 0.000 0.831 209 D CB 0.697 41.258 40.800 -0.397 0.000 1.478 209 D HN -0.038 nan 8.370 nan 0.000 0.438 210 Y N 0.479 120.715 120.300 -0.106 0.000 2.583 210 Y HA 0.055 4.605 4.550 -0.000 0.000 0.293 210 Y C 1.026 176.886 175.900 -0.068 0.000 1.157 210 Y CA 0.106 58.162 58.100 -0.073 0.000 1.315 210 Y CB 0.083 38.514 38.460 -0.047 0.000 1.021 210 Y HN 0.192 nan 8.280 nan 0.000 0.536 211 K N 0.961 121.360 120.400 -0.001 0.000 2.380 211 K HA 0.206 4.526 4.320 -0.000 0.000 0.267 211 K C -0.715 175.937 176.600 0.087 0.000 0.990 211 K CA -0.078 56.203 56.287 -0.011 0.000 0.946 211 K CB 0.695 33.115 32.500 -0.133 0.000 0.937 211 K HN 0.118 nan 8.250 nan 0.000 0.491 212 L N 2.226 123.521 121.223 0.119 0.000 2.331 212 L HA 0.441 4.781 4.340 -0.000 0.000 0.275 212 L C -1.949 175.030 176.870 0.182 0.000 1.022 212 L CA -2.716 52.214 54.840 0.151 0.000 0.812 212 L CB 1.614 43.730 42.059 0.095 0.000 1.257 212 L HN 0.715 nan 8.230 nan 0.000 0.435 213 P HA -0.019 nan 4.420 nan 0.000 0.272 213 P C 0.244 177.562 177.300 0.031 0.000 1.223 213 P CA -0.212 62.839 63.100 -0.082 0.000 0.784 213 P CB 0.781 32.018 31.700 -0.772 0.000 0.923 214 E N 3.067 123.349 120.200 0.137 0.000 2.147 214 E HA -0.245 4.105 4.350 -0.000 0.000 0.199 214 E C 0.421 177.046 176.600 0.043 0.000 1.005 214 E CA 1.715 58.172 56.400 0.096 0.000 0.810 214 E CB -0.358 29.407 29.700 0.108 0.000 0.736 214 E HN 0.515 nan 8.360 nan 0.000 0.460 215 N N 0.844 119.557 118.700 0.021 0.000 2.453 215 N HA -0.027 4.712 4.740 -0.000 0.000 0.270 215 N C 0.503 175.946 175.510 -0.112 0.000 1.195 215 N CA 0.380 53.412 53.050 -0.030 0.000 0.902 215 N CB -0.924 37.541 38.487 -0.037 0.000 1.186 215 N HN 0.286 nan 8.380 nan 0.000 0.510 216 N N 0.645 119.279 118.700 -0.110 0.000 2.149 216 N HA -0.185 4.555 4.740 -0.000 0.000 0.188 216 N C 1.609 177.013 175.510 -0.176 0.000 1.019 216 N CA 1.458 54.405 53.050 -0.173 0.000 0.857 216 N CB -0.292 38.187 38.487 -0.013 0.000 0.997 216 N HN 0.228 nan 8.380 nan 0.000 0.426 217 A N 0.700 123.478 122.820 -0.071 0.000 1.902 217 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 217 A C 2.233 179.781 177.584 -0.060 0.000 1.181 217 A CA 1.682 53.697 52.037 -0.036 0.000 0.623 217 A CB -0.910 18.092 19.000 0.004 0.000 0.818 217 A HN 0.584 nan 8.150 nan 0.000 0.443 218 E N -0.108 120.058 120.200 -0.057 0.000 2.077 218 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 218 E C 1.947 178.478 176.600 -0.114 0.000 0.989 218 E CA 1.118 57.498 56.400 -0.032 0.000 0.800 218 E CB -0.225 29.502 29.700 0.044 0.000 0.746 218 E HN 0.622 nan 8.360 nan 0.000 0.452 219 L N 1.213 122.301 121.223 -0.225 0.000 2.083 219 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 219 L C 2.750 179.377 176.870 -0.406 0.000 1.083 219 L CA 1.136 55.771 54.840 -0.342 0.000 0.752 219 L CB -0.690 40.903 42.059 -0.776 0.000 0.899 219 L HN 0.321 nan 8.230 nan 0.000 0.433 220 N N 0.382 118.824 118.700 -0.429 0.000 2.142 220 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 220 N C 1.480 176.956 175.510 -0.058 0.000 1.023 220 N CA 1.284 54.286 53.050 -0.080 0.000 0.852 220 N CB 0.042 38.587 38.487 0.098 0.000 0.998 220 N HN 0.358 nan 8.380 nan 0.000 0.424 221 N N 1.317 119.959 118.700 -0.096 0.000 2.331 221 N HA -0.061 4.679 4.740 -0.000 0.000 0.180 221 N C 1.800 177.185 175.510 -0.207 0.000 1.019 221 N CA 0.124 53.106 53.050 -0.113 0.000 0.881 221 N CB -0.256 38.203 38.487 -0.047 0.000 0.972 221 N HN 0.329 nan 8.380 nan 0.000 0.435 222 L N 0.702 121.778 121.223 -0.245 0.000 2.056 222 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 222 L C 2.104 178.753 176.870 -0.368 0.000 1.078 222 L CA 1.036 55.677 54.840 -0.330 0.000 0.749 222 L CB -0.299 41.545 42.059 -0.358 0.000 0.901 222 L HN 0.091 nan 8.230 nan 0.000 0.433 223 A N -0.165 122.443 122.820 -0.352 0.000 1.902 223 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 223 A C 2.348 179.444 177.584 -0.813 0.000 1.181 223 A CA 1.889 53.631 52.037 -0.491 0.000 0.623 223 A CB -0.487 18.433 19.000 -0.134 0.000 0.818 223 A HN 0.405 nan 8.150 nan 0.000 0.443 224 K N -0.226 119.580 120.400 -0.991 0.000 2.063 224 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 224 K C 2.096 178.357 176.600 -0.564 0.000 1.048 224 K CA 1.357 57.029 56.287 -1.023 0.000 0.928 224 K CB -0.319 31.871 32.500 -0.517 0.000 0.713 224 K HN 0.367 nan 8.250 nan 0.000 0.442 225 A N 0.790 123.318 122.820 -0.487 0.000 1.929 225 A HA -0.003 4.316 4.320 -0.000 0.000 0.216 225 A C 2.259 179.330 177.584 -0.855 0.000 1.176 225 A CA 1.556 53.257 52.037 -0.559 0.000 0.628 225 A CB -0.554 18.189 19.000 -0.427 0.000 0.816 225 A HN 0.479 nan 8.150 nan 0.000 0.444 226 A N 0.101 122.479 122.820 -0.737 0.000 1.873 226 A HA 0.010 4.330 4.320 -0.000 0.000 0.215 226 A C 2.313 179.631 177.584 -0.444 0.000 1.186 226 A CA 2.058 53.734 52.037 -0.602 0.000 0.616 226 A CB -1.258 17.495 19.000 -0.411 0.000 0.823 226 A HN 1.115 nan 8.150 nan 0.000 0.442 227 V N -1.260 118.411 119.914 -0.404 0.000 2.490 227 V HA -0.221 3.899 4.120 -0.000 0.000 0.250 227 V C 2.193 178.152 176.094 -0.225 0.000 1.061 227 V CA 2.515 64.651 62.300 -0.274 0.000 1.064 227 V CB -0.948 30.812 31.823 -0.105 0.000 0.670 227 V HN 0.574 nan 8.190 nan 0.000 0.461 228 K N -0.167 120.077 120.400 -0.260 0.000 2.026 228 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 228 K C 2.374 178.857 176.600 -0.196 0.000 1.048 228 K CA 1.715 57.886 56.287 -0.194 0.000 0.929 228 K CB -0.214 32.164 32.500 -0.203 0.000 0.713 228 K HN 0.451 nan 8.250 nan 0.000 0.439 229 E N 1.084 121.113 120.200 -0.284 0.000 2.077 229 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 229 E C 2.008 178.514 176.600 -0.157 0.000 0.989 229 E CA 0.987 57.265 56.400 -0.204 0.000 0.800 229 E CB -0.254 29.305 29.700 -0.235 0.000 0.746 229 E HN 0.397 nan 8.360 nan 0.000 0.452 230 L N 0.082 121.184 121.223 -0.201 0.000 2.083 230 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 230 L C 2.147 178.925 176.870 -0.153 0.000 1.083 230 L CA 1.533 56.249 54.840 -0.206 0.000 0.752 230 L CB -0.186 41.650 42.059 -0.371 0.000 0.899 230 L HN 0.053 nan 8.230 nan 0.000 0.433 231 A N -0.686 122.061 122.820 -0.122 0.000 2.066 231 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 231 A C 2.306 179.861 177.584 -0.048 0.000 1.157 231 A CA 1.522 53.530 52.037 -0.048 0.000 0.670 231 A CB -0.949 18.039 19.000 -0.020 0.000 0.804 231 A HN 0.630 nan 8.150 nan 0.000 0.453 232 T N -1.425 113.081 114.554 -0.080 0.000 2.684 232 T HA -0.203 4.146 4.350 -0.000 0.000 0.267 232 T C 1.771 176.404 174.700 -0.112 0.000 1.036 232 T CA 1.599 63.654 62.100 -0.075 0.000 1.148 232 T CB -0.555 68.269 68.868 -0.074 0.000 0.863 232 T HN 0.200 nan 8.240 nan 0.000 0.436 233 L N -0.122 120.980 121.223 -0.202 0.000 1.994 233 L HA 0.054 4.394 4.340 -0.000 0.000 0.208 233 L C 1.703 178.286 176.870 -0.477 0.000 1.071 233 L CA 1.745 56.323 54.840 -0.436 0.000 0.745 233 L CB -0.691 40.978 42.059 -0.649 0.000 0.892 233 L HN 0.398 nan 8.230 nan 0.000 0.431 234 Y N -1.425 118.878 120.300 0.005 0.000 2.563 234 Y HA 0.477 5.027 4.550 -0.000 0.000 0.250 234 Y C 1.561 177.472 175.900 0.018 0.000 1.126 234 Y CA -0.304 57.803 58.100 0.013 0.000 1.231 234 Y CB 0.084 38.552 38.460 0.014 0.000 1.288 234 Y HN 0.175 nan 8.280 nan 0.000 0.537 235 G N 0.721 109.593 108.800 0.120 0.000 2.136 235 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.242 235 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.242 235 G C 0.172 175.135 174.900 0.105 0.000 0.989 235 G CA 0.393 45.546 45.100 0.088 0.000 0.682 235 G HN 0.226 nan 8.290 nan 0.000 0.522 236 T N 2.155 116.792 114.554 0.139 0.000 2.888 236 T HA 0.399 4.749 4.350 -0.000 0.000 0.301 236 T C 0.471 175.290 174.700 0.197 0.000 1.001 236 T CA 0.152 62.356 62.100 0.173 0.000 1.147 236 T CB 1.005 70.010 68.868 0.229 0.000 0.931 236 T HN 0.153 nan 8.240 nan 0.000 0.541 237 K N 3.636 124.148 120.400 0.187 0.000 2.262 237 K HA 0.276 4.596 4.320 -0.000 0.000 0.282 237 K C -0.866 175.886 176.600 0.253 0.000 1.066 237 K CA -0.284 56.107 56.287 0.173 0.000 0.901 237 K CB 0.613 33.166 32.500 0.087 0.000 1.089 237 K HN 0.521 nan 8.250 nan 0.000 0.476 238 Y N 0.542 120.854 120.300 0.021 0.000 2.387 238 Y HA 0.204 4.754 4.550 -0.000 0.000 0.336 238 Y C 1.113 177.041 175.900 0.048 0.000 1.067 238 Y CA -0.674 57.437 58.100 0.019 0.000 1.114 238 Y CB 1.549 40.008 38.460 -0.001 0.000 1.208 238 Y HN 0.535 nan 8.280 nan 0.000 0.458 239 T N 0.304 114.905 114.554 0.078 0.000 2.936 239 T HA 0.773 5.123 4.350 -0.000 0.000 0.282 239 T C -1.187 173.576 174.700 0.106 0.000 1.003 239 T CA -0.590 61.527 62.100 0.029 0.000 1.005 239 T CB 1.624 70.424 68.868 -0.114 0.000 1.097 239 T HN 0.542 nan 8.240 nan 0.000 0.532 240 Y N -2.398 117.870 120.300 -0.052 0.000 2.638 240 Y HA 0.829 5.378 4.550 -0.000 0.000 0.335 240 Y C -0.281 175.573 175.900 -0.075 0.000 1.155 240 Y CA -0.904 57.163 58.100 -0.055 0.000 1.046 240 Y CB 1.130 39.590 38.460 -0.000 0.000 1.303 240 Y HN 1.244 nan 8.280 nan 0.000 0.460 241 G N 0.147 108.912 108.800 -0.057 0.000 2.337 241 G HA2 0.387 4.347 3.960 -0.000 0.000 0.298 241 G HA3 0.387 4.347 3.960 -0.000 0.000 0.298 241 G C -3.591 170.743 174.900 -0.943 0.000 1.335 241 G CA -1.101 43.796 45.100 -0.338 0.000 0.875 241 G HN 0.522 nan 8.290 nan 0.000 0.579 242 P HA 0.211 nan 4.420 nan 0.000 0.271 242 P C 1.243 178.280 177.300 -0.438 0.000 1.216 242 P CA 0.748 63.370 63.100 -0.798 0.000 0.776 242 P CB 1.083 32.573 31.700 -0.349 0.000 0.881 243 G N 2.881 111.462 108.800 -0.364 0.000 2.446 243 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.217 243 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.217 243 G C 1.625 176.394 174.900 -0.218 0.000 1.168 243 G CA 1.057 45.992 45.100 -0.274 0.000 0.771 243 G HN 0.578 nan 8.290 nan 0.000 0.551 244 A N 0.506 123.217 122.820 -0.182 0.000 1.908 244 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 244 A C 2.600 180.168 177.584 -0.027 0.000 1.181 244 A CA 2.964 54.890 52.037 -0.184 0.000 0.627 244 A CB -0.919 17.849 19.000 -0.387 0.000 0.818 244 A HN 0.594 nan 8.150 nan 0.000 0.445 245 T N -4.974 109.590 114.554 0.017 0.000 3.057 245 T HA 0.054 4.404 4.350 -0.000 0.000 0.254 245 T C 1.572 176.241 174.700 -0.052 0.000 1.094 245 T CA 1.357 63.496 62.100 0.065 0.000 1.088 245 T CB -0.097 68.808 68.868 0.061 0.000 0.934 245 T HN 0.273 nan 8.240 nan 0.000 0.497 246 T N 1.098 115.568 114.554 -0.139 0.000 2.976 246 T HA 0.308 4.658 4.350 -0.000 0.000 0.257 246 T C 1.453 176.030 174.700 -0.205 0.000 1.051 246 T CA 0.610 62.599 62.100 -0.184 0.000 1.141 246 T CB 0.027 68.748 68.868 -0.244 0.000 0.881 246 T HN 0.303 nan 8.240 nan 0.000 0.461 247 I N -0.507 119.898 120.570 -0.275 0.000 3.623 247 I HA 0.329 4.499 4.170 -0.000 0.000 0.253 247 I C -1.373 174.556 176.117 -0.314 0.000 1.144 247 I CA 0.043 61.101 61.300 -0.404 0.000 1.461 247 I CB 0.849 38.427 38.000 -0.703 0.000 1.575 247 I HN 0.276 nan 8.210 nan 0.000 0.445 248 Y N -1.837 118.415 120.300 -0.080 0.000 2.687 248 Y HA 0.645 5.195 4.550 -0.000 0.000 0.338 248 Y C -3.127 172.713 175.900 -0.100 0.000 1.189 248 Y CA -3.342 54.719 58.100 -0.066 0.000 1.097 248 Y CB -0.704 37.722 38.460 -0.056 0.000 1.342 248 Y HN -0.154 nan 8.280 nan 0.000 0.461 249 P HA 0.528 nan 4.420 nan 0.000 0.271 249 P C -0.926 176.416 177.300 0.070 0.000 1.220 249 P CA 0.510 63.580 63.100 -0.049 0.000 0.768 249 P CB 0.858 32.442 31.700 -0.192 0.000 0.848 250 A N 2.381 125.243 122.820 0.071 0.000 2.530 250 A HA 0.658 4.978 4.320 -0.000 0.000 0.297 250 A C -0.872 176.784 177.584 0.120 0.000 1.059 250 A CA -0.470 51.622 52.037 0.091 0.000 0.782 250 A CB 0.945 20.053 19.000 0.181 0.000 1.301 250 A HN 0.499 nan 8.150 nan 0.000 0.394 251 A N 0.661 123.535 122.820 0.089 0.000 2.252 251 A HA 0.807 5.126 4.320 -0.000 0.000 0.305 251 A C 1.396 179.066 177.584 0.142 0.000 1.097 251 A CA 0.278 52.395 52.037 0.132 0.000 0.849 251 A CB 0.252 19.267 19.000 0.025 0.000 1.142 251 A HN 2.865 nan 8.150 nan 0.000 0.499 252 G N -0.789 108.125 108.800 0.191 0.000 2.148 252 G HA2 0.042 4.001 3.960 -0.000 0.000 0.254 252 G HA3 0.042 4.001 3.960 -0.000 0.000 0.254 252 G C 0.750 175.872 174.900 0.370 0.000 0.981 252 G CA 0.638 45.919 45.100 0.302 0.000 0.670 252 G HN 1.824 nan 8.290 nan 0.000 0.528 253 G N -0.188 108.785 108.800 0.288 0.000 2.476 253 G HA2 0.584 4.544 3.960 -0.000 0.000 0.269 253 G HA3 0.584 4.544 3.960 -0.000 0.000 0.269 253 G C 1.178 176.121 174.900 0.072 0.000 1.195 253 G CA 0.868 46.088 45.100 0.200 0.000 0.843 253 G HN 1.230 nan 8.290 nan 0.000 0.545 254 S N 0.326 115.885 115.700 -0.235 0.000 2.428 254 S HA -0.140 4.330 4.470 -0.000 0.000 0.230 254 S C 1.665 176.156 174.600 -0.181 0.000 1.014 254 S CA 1.510 59.350 58.200 -0.600 0.000 0.957 254 S CB -0.128 62.567 63.200 -0.841 0.000 0.784 254 S HN 0.675 nan 8.310 nan 0.000 0.499 255 D N 1.921 122.342 120.400 0.034 0.000 2.149 255 D HA -0.121 4.518 4.640 -0.000 0.000 0.201 255 D C 1.146 177.499 176.300 0.088 0.000 0.972 255 D CA 1.230 55.322 54.000 0.154 0.000 0.835 255 D CB -0.809 40.078 40.800 0.145 0.000 0.966 255 D HN 0.278 nan 8.370 nan 0.000 0.476 256 D N -0.262 120.223 120.400 0.142 0.000 2.144 256 D HA -0.090 4.550 4.640 -0.000 0.000 0.200 256 D C 1.673 178.167 176.300 0.323 0.000 0.978 256 D CA 0.608 54.766 54.000 0.264 0.000 0.833 256 D CB -0.674 40.455 40.800 0.548 0.000 0.961 256 D HN 0.385 nan 8.370 nan 0.000 0.470 257 W N 2.071 123.420 121.300 0.081 0.000 2.381 257 W HA -0.079 4.580 4.660 -0.000 0.000 0.301 257 W C 2.305 178.793 176.519 -0.051 0.000 1.205 257 W CA 2.172 59.542 57.345 0.041 0.000 1.285 257 W CB -0.298 29.172 29.460 0.016 0.000 1.133 257 W HN -0.051 nan 8.180 nan 0.000 0.521 258 A N -0.546 122.120 122.820 -0.256 0.000 1.902 258 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 258 A C 1.899 179.255 177.584 -0.380 0.000 1.181 258 A CA 1.719 53.422 52.037 -0.557 0.000 0.623 258 A CB -1.632 17.007 19.000 -0.602 0.000 0.818 258 A HN 0.585 nan 8.150 nan 0.000 0.443 259 Y N 0.965 121.105 120.300 -0.267 0.000 2.181 259 Y HA -0.201 4.349 4.550 -0.000 0.000 0.288 259 Y C 1.464 177.244 175.900 -0.201 0.000 1.146 259 Y CA 2.100 60.063 58.100 -0.227 0.000 1.164 259 Y CB -0.076 38.233 38.460 -0.252 0.000 0.982 259 Y HN 0.320 nan 8.280 nan 0.000 0.515 260 D N -0.426 119.938 120.400 -0.060 0.000 2.363 260 D HA -0.103 4.536 4.640 -0.000 0.000 0.220 260 D C 1.657 177.779 176.300 -0.296 0.000 0.994 260 D CA 0.559 54.515 54.000 -0.073 0.000 0.890 260 D CB -0.058 40.826 40.800 0.141 0.000 0.906 260 D HN 0.463 nan 8.370 nan 0.000 0.530 261 Q N -0.619 118.875 119.800 -0.510 0.000 2.435 261 Q HA 0.100 4.440 4.340 -0.000 0.000 0.207 261 Q C 1.379 177.149 176.000 -0.383 0.000 0.956 261 Q CA 0.778 56.263 55.803 -0.530 0.000 0.917 261 Q CB 0.769 29.021 28.738 -0.811 0.000 0.997 261 Q HN 0.380 nan 8.270 nan 0.000 0.497 262 G N 0.598 109.148 108.800 -0.417 0.000 2.192 262 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.193 262 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.193 262 G C 0.147 174.818 174.900 -0.381 0.000 0.999 262 G CA -0.354 44.516 45.100 -0.385 0.000 0.659 262 G HN 0.281 nan 8.290 nan 0.000 0.503 263 I N 1.888 122.238 120.570 -0.365 0.000 2.389 263 I HA 0.181 4.351 4.170 -0.000 0.000 0.295 263 I C 1.501 177.444 176.117 -0.290 0.000 1.117 263 I CA -0.438 60.725 61.300 -0.229 0.000 1.317 263 I CB 0.986 38.919 38.000 -0.111 0.000 1.431 263 I HN -0.128 nan 8.210 nan 0.000 0.521 264 K N 4.814 125.005 120.400 -0.348 0.000 2.366 264 K HA -0.006 4.314 4.320 -0.000 0.000 0.198 264 K C -0.381 175.932 176.600 -0.479 0.000 1.044 264 K CA 0.853 56.844 56.287 -0.494 0.000 0.973 264 K CB -0.063 32.060 32.500 -0.628 0.000 0.767 264 K HN 0.421 nan 8.250 nan 0.000 0.475 265 Y N -0.065 120.261 120.300 0.044 0.000 2.587 265 Y HA 0.289 4.839 4.550 -0.000 0.000 0.328 265 Y C -0.057 175.825 175.900 -0.030 0.000 0.980 265 Y CA -0.742 57.361 58.100 0.004 0.000 1.272 265 Y CB 1.522 40.089 38.460 0.179 0.000 1.094 265 Y HN -0.286 nan 8.280 nan 0.000 0.503 266 S N 4.419 119.988 115.700 -0.218 0.000 2.647 266 S HA 0.801 5.270 4.470 -0.000 0.000 0.300 266 S C -1.458 172.912 174.600 -0.384 0.000 1.129 266 S CA -0.420 57.748 58.200 -0.053 0.000 1.029 266 S CB 0.189 63.445 63.200 0.093 0.000 1.007 266 S HN 0.354 nan 8.310 nan 0.000 0.484 267 F N 1.727 121.825 119.950 0.248 0.000 2.569 267 F HA 0.437 4.963 4.527 -0.000 0.000 0.312 267 F C 0.406 176.321 175.800 0.192 0.000 1.109 267 F CA -0.635 57.478 58.000 0.188 0.000 0.919 267 F CB 2.401 41.525 39.000 0.207 0.000 1.211 267 F HN 0.285 nan 8.300 nan 0.000 0.446 268 T N 3.500 118.222 114.554 0.280 0.000 2.749 268 T HA 0.455 4.805 4.350 -0.000 0.000 0.287 268 T C -0.781 174.044 174.700 0.209 0.000 0.970 268 T CA -0.268 61.960 62.100 0.214 0.000 0.980 268 T CB 0.051 68.923 68.868 0.008 0.000 0.924 268 T HN 0.143 nan 8.240 nan 0.000 0.456 269 F N 2.668 122.701 119.950 0.138 0.000 2.404 269 F HA 0.346 4.873 4.527 -0.000 0.000 0.345 269 F C 0.997 176.881 175.800 0.141 0.000 1.110 269 F CA -0.837 57.240 58.000 0.129 0.000 1.130 269 F CB 1.051 40.096 39.000 0.074 0.000 1.129 269 F HN 0.339 nan 8.300 nan 0.000 0.500 270 E N 5.369 125.700 120.200 0.218 0.000 2.102 270 E HA 0.323 4.673 4.350 -0.000 0.000 0.263 270 E C -0.173 176.508 176.600 0.135 0.000 0.894 270 E CA -0.248 56.240 56.400 0.146 0.000 0.746 270 E CB 1.462 31.146 29.700 -0.027 0.000 1.129 270 E HN 0.536 nan 8.360 nan 0.000 0.416 271 L N 1.419 122.783 121.223 0.236 0.000 2.600 271 L HA 0.392 4.732 4.340 -0.000 0.000 0.221 271 L C 1.272 178.251 176.870 0.182 0.000 1.197 271 L CA -0.816 54.184 54.840 0.267 0.000 0.838 271 L CB 0.189 42.397 42.059 0.249 0.000 1.474 271 L HN 0.242 nan 8.230 nan 0.000 0.514 272 R N 0.410 121.033 120.500 0.205 0.000 2.756 272 R HA -0.005 4.335 4.340 -0.000 0.000 0.264 272 R C -0.666 175.732 176.300 0.164 0.000 1.026 272 R CA -0.138 56.053 56.100 0.152 0.000 1.121 272 R CB 0.172 30.563 30.300 0.151 0.000 0.999 272 R HN 0.631 nan 8.270 nan 0.000 0.449 273 D N 0.672 121.120 120.400 0.080 0.000 2.482 273 D HA 0.119 4.759 4.640 -0.000 0.000 0.223 273 D C 0.033 176.377 176.300 0.072 0.000 1.262 273 D CA -0.302 53.724 54.000 0.042 0.000 1.125 273 D CB 0.338 41.139 40.800 0.003 0.000 1.196 273 D HN 0.239 nan 8.370 nan 0.000 0.594 274 K N -1.271 119.137 120.400 0.013 0.000 2.537 274 K HA 0.438 4.758 4.320 -0.000 0.000 0.206 274 K C 0.210 176.833 176.600 0.038 0.000 1.041 274 K CA 0.219 56.547 56.287 0.070 0.000 1.090 274 K CB 1.322 33.821 32.500 -0.003 0.000 0.833 274 K HN 0.653 nan 8.250 nan 0.000 0.493 275 G N 1.181 109.856 108.800 -0.209 0.000 2.421 275 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.188 275 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.188 275 G C 0.896 175.577 174.900 -0.366 0.000 1.001 275 G CA -0.311 44.583 45.100 -0.342 0.000 0.693 275 G HN 0.175 nan 8.290 nan 0.000 0.479 276 R N -0.599 119.712 120.500 -0.316 0.000 2.132 276 R HA -0.131 4.209 4.340 -0.000 0.000 0.233 276 R C 1.907 177.848 176.300 -0.599 0.000 1.125 276 R CA 2.446 58.285 56.100 -0.435 0.000 0.914 276 R CB -0.352 29.698 30.300 -0.417 0.000 0.845 276 R HN 0.537 nan 8.270 nan 0.000 0.431 277 Y N -1.300 118.856 120.300 -0.240 0.000 2.462 277 Y HA 0.218 4.768 4.550 -0.000 0.000 0.253 277 Y C 1.605 177.279 175.900 -0.377 0.000 1.095 277 Y CA 0.136 58.099 58.100 -0.228 0.000 1.283 277 Y CB 0.774 39.151 38.460 -0.138 0.000 1.138 277 Y HN 0.419 nan 8.280 nan 0.000 0.522 278 G N 1.258 109.706 108.800 -0.587 0.000 2.596 278 G HA2 -0.401 3.558 3.960 -0.000 0.000 0.304 278 G HA3 -0.401 3.558 3.960 -0.000 0.000 0.304 278 G C 0.692 175.179 174.900 -0.687 0.000 1.189 278 G CA 0.832 45.112 45.100 -1.366 0.000 0.986 278 G HN 0.210 nan 8.290 nan 0.000 0.548 279 F N 0.762 120.635 119.950 -0.128 0.000 2.407 279 F HA 0.276 4.803 4.527 -0.000 0.000 0.299 279 F C 2.023 177.758 175.800 -0.108 0.000 1.097 279 F CA 0.646 58.662 58.000 0.028 0.000 1.422 279 F CB 0.053 39.080 39.000 0.046 0.000 1.067 279 F HN 0.125 nan 8.300 nan 0.000 0.539 280 I N 2.059 122.636 120.570 0.012 0.000 2.320 280 I HA 0.104 4.274 4.170 -0.000 0.000 0.283 280 I C -0.080 176.026 176.117 -0.018 0.000 1.086 280 I CA -0.677 60.570 61.300 -0.088 0.000 1.539 280 I CB -1.304 36.643 38.000 -0.089 0.000 1.504 280 I HN -0.085 nan 8.210 nan 0.000 0.661 281 L N 5.825 127.077 121.223 0.049 0.000 2.455 281 L HA 0.311 4.651 4.340 -0.000 0.000 0.272 281 L C -2.029 174.901 176.870 0.099 0.000 1.174 281 L CA -0.959 53.935 54.840 0.090 0.000 0.869 281 L CB 0.097 42.279 42.059 0.205 0.000 1.130 281 L HN 0.124 nan 8.230 nan 0.000 0.474 282 P HA 0.025 nan 4.420 nan 0.000 0.265 282 P C 0.194 177.509 177.300 0.025 0.000 1.193 282 P CA 0.035 63.059 63.100 -0.127 0.000 0.765 282 P CB 0.474 31.971 31.700 -0.339 0.000 0.823 283 E N 1.325 121.550 120.200 0.042 0.000 2.130 283 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 283 E C 1.784 178.306 176.600 -0.130 0.000 0.998 283 E CA 1.841 58.159 56.400 -0.136 0.000 0.806 283 E CB -0.200 29.441 29.700 -0.098 0.000 0.738 283 E HN 0.570 nan 8.360 nan 0.000 0.459 284 S N 0.611 116.261 115.700 -0.084 0.000 2.440 284 S HA -0.207 4.263 4.470 -0.000 0.000 0.238 284 S C 1.737 176.288 174.600 -0.082 0.000 1.010 284 S CA 0.984 59.139 58.200 -0.075 0.000 0.972 284 S CB -0.139 63.020 63.200 -0.069 0.000 0.774 284 S HN 0.266 nan 8.310 nan 0.000 0.501 285 Q N 0.030 119.783 119.800 -0.078 0.000 2.360 285 Q HA 0.312 4.652 4.340 -0.000 0.000 0.202 285 Q C 1.769 177.725 176.000 -0.073 0.000 0.915 285 Q CA 0.089 55.850 55.803 -0.069 0.000 0.943 285 Q CB -0.178 28.541 28.738 -0.031 0.000 1.064 285 Q HN 0.623 nan 8.270 nan 0.000 0.511 286 I N 1.529 122.042 120.570 -0.096 0.000 2.127 286 I HA -0.401 3.768 4.170 -0.000 0.000 0.241 286 I C 2.754 178.718 176.117 -0.255 0.000 1.075 286 I CA 1.941 63.172 61.300 -0.116 0.000 1.334 286 I CB -0.332 37.568 38.000 -0.166 0.000 1.040 286 I HN 0.341 nan 8.210 nan 0.000 0.405 287 Q N 1.416 121.039 119.800 -0.295 0.000 2.079 287 Q HA -0.155 4.184 4.340 -0.000 0.000 0.200 287 Q C 2.260 177.995 176.000 -0.443 0.000 0.974 287 Q CA 1.641 57.074 55.803 -0.617 0.000 0.840 287 Q CB -0.446 28.198 28.738 -0.156 0.000 0.898 287 Q HN 0.423 nan 8.270 nan 0.000 0.430 288 A N 1.235 123.936 122.820 -0.198 0.000 1.877 288 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 288 A C 2.338 179.927 177.584 0.009 0.000 1.186 288 A CA 2.005 53.992 52.037 -0.083 0.000 0.620 288 A CB -1.267 17.538 19.000 -0.325 0.000 0.822 288 A HN 0.532 nan 8.150 nan 0.000 0.443 289 T N -0.774 113.745 114.554 -0.059 0.000 2.684 289 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 289 T C 1.885 176.565 174.700 -0.034 0.000 1.036 289 T CA 1.692 63.799 62.100 0.013 0.000 1.148 289 T CB -0.667 68.232 68.868 0.052 0.000 0.863 289 T HN 0.572 nan 8.240 nan 0.000 0.436 290 C N 1.208 120.380 119.300 -0.214 0.000 2.450 290 C HA 0.044 4.504 4.460 -0.000 0.000 0.279 290 C C 2.744 177.607 174.990 -0.211 0.000 1.335 290 C CA 0.092 58.968 59.018 -0.236 0.000 1.749 290 C CB -0.924 26.290 27.740 -0.878 0.000 1.963 290 C HN 0.620 nan 8.230 nan 0.000 0.501 291 E N 1.170 121.213 120.200 -0.261 0.000 2.047 291 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 291 E C 2.239 178.876 176.600 0.062 0.000 0.987 291 E CA 1.480 57.897 56.400 0.029 0.000 0.799 291 E CB -0.263 29.511 29.700 0.123 0.000 0.752 291 E HN 0.792 nan 8.360 nan 0.000 0.449 292 E N 0.512 120.742 120.200 0.050 0.000 2.150 292 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 292 E C 1.809 178.385 176.600 -0.040 0.000 0.985 292 E CA 1.418 57.807 56.400 -0.018 0.000 0.814 292 E CB -0.259 29.469 29.700 0.047 0.000 0.752 292 E HN 0.012 nan 8.360 nan 0.000 0.466 293 T N 1.203 115.739 114.554 -0.030 0.000 2.821 293 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 293 T C 1.816 176.542 174.700 0.043 0.000 1.046 293 T CA 1.319 63.346 62.100 -0.122 0.000 1.139 293 T CB -0.093 68.523 68.868 -0.419 0.000 0.871 293 T HN 0.128 nan 8.240 nan 0.000 0.454 294 M N 0.917 120.687 119.600 0.284 0.000 2.144 294 M HA -0.011 4.468 4.480 -0.000 0.000 0.260 294 M C 2.184 178.620 176.300 0.227 0.000 1.067 294 M CA 1.325 56.853 55.300 0.379 0.000 1.095 294 M CB -1.228 31.591 32.600 0.366 0.000 1.365 294 M HN 0.300 nan 8.290 nan 0.000 0.406 295 L N -0.903 120.397 121.223 0.129 0.000 2.093 295 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 295 L C 2.638 179.573 176.870 0.110 0.000 1.085 295 L CA 1.043 55.942 54.840 0.098 0.000 0.755 295 L CB -0.916 41.154 42.059 0.018 0.000 0.904 295 L HN 0.247 nan 8.230 nan 0.000 0.435 296 A N 0.171 123.028 122.820 0.060 0.000 1.929 296 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 296 A C 2.170 179.857 177.584 0.172 0.000 1.176 296 A CA 0.996 53.076 52.037 0.072 0.000 0.628 296 A CB -0.315 18.719 19.000 0.056 0.000 0.816 296 A HN 0.238 nan 8.150 nan 0.000 0.444 297 I N 0.101 120.761 120.570 0.149 0.000 2.252 297 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 297 I C 2.148 178.388 176.117 0.205 0.000 1.102 297 I CA 1.497 62.893 61.300 0.159 0.000 1.385 297 I CB -1.182 36.953 38.000 0.225 0.000 1.064 297 I HN 0.364 nan 8.210 nan 0.000 0.414 298 K N -0.161 120.378 120.400 0.231 0.000 2.148 298 K HA -0.216 4.104 4.320 -0.000 0.000 0.204 298 K C 2.222 178.897 176.600 0.125 0.000 1.050 298 K CA 1.279 57.692 56.287 0.210 0.000 0.942 298 K CB -0.349 32.366 32.500 0.358 0.000 0.724 298 K HN 0.225 nan 8.250 nan 0.000 0.446 299 Y N 1.488 121.823 120.300 0.058 0.000 2.145 299 Y HA -0.276 4.274 4.550 -0.000 0.000 0.286 299 Y C 2.099 178.003 175.900 0.007 0.000 1.145 299 Y CA 1.228 59.344 58.100 0.027 0.000 1.148 299 Y CB -0.158 38.294 38.460 -0.015 0.000 0.981 299 Y HN -0.254 nan 8.280 nan 0.000 0.507 300 V N -0.471 119.562 119.914 0.199 0.000 2.392 300 V HA -0.348 3.772 4.120 -0.000 0.000 0.249 300 V C 2.209 178.309 176.094 0.010 0.000 1.059 300 V CA 2.423 64.782 62.300 0.099 0.000 1.051 300 V CB -1.075 30.815 31.823 0.112 0.000 0.658 300 V HN 0.500 nan 8.190 nan 0.000 0.455 301 T N -0.037 114.477 114.554 -0.067 0.000 2.777 301 T HA -0.202 4.147 4.350 -0.000 0.000 0.266 301 T C 1.813 176.272 174.700 -0.401 0.000 1.040 301 T CA 1.901 63.857 62.100 -0.240 0.000 1.141 301 T CB -0.433 68.186 68.868 -0.416 0.000 0.868 301 T HN 0.572 nan 8.240 nan 0.000 0.444 302 N N 0.054 118.508 118.700 -0.410 0.000 2.188 302 N HA -0.108 4.632 4.740 -0.000 0.000 0.184 302 N C 1.634 177.106 175.510 -0.064 0.000 1.018 302 N CA 0.887 53.858 53.050 -0.132 0.000 0.858 302 N CB -0.288 38.231 38.487 0.054 0.000 0.989 302 N HN 0.477 nan 8.380 nan 0.000 0.426 303 Y N 0.138 120.306 120.300 -0.221 0.000 2.242 303 Y HA -0.074 4.476 4.550 -0.000 0.000 0.291 303 Y C 1.966 177.820 175.900 -0.077 0.000 1.137 303 Y CA 1.120 59.133 58.100 -0.144 0.000 1.181 303 Y CB -0.226 38.104 38.460 -0.218 0.000 0.989 303 Y HN -0.072 nan 8.280 nan 0.000 0.527 304 V N 0.663 120.550 119.914 -0.044 0.000 2.392 304 V HA -0.344 3.776 4.120 -0.000 0.000 0.249 304 V C 2.391 178.460 176.094 -0.042 0.000 1.059 304 V CA 1.948 64.172 62.300 -0.127 0.000 1.051 304 V CB -0.744 31.030 31.823 -0.081 0.000 0.658 304 V HN 0.465 nan 8.190 nan 0.000 0.455 305 L N 0.413 121.616 121.223 -0.034 0.000 2.083 305 L HA -0.089 4.251 4.340 -0.000 0.000 0.209 305 L C 2.474 179.316 176.870 -0.047 0.000 1.083 305 L CA 1.725 56.567 54.840 0.004 0.000 0.752 305 L CB -0.971 41.129 42.059 0.068 0.000 0.899 305 L HN 0.492 nan 8.230 nan 0.000 0.433 306 G N -2.015 106.713 108.800 -0.120 0.000 2.848 306 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.208 306 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.208 306 G C 0.278 174.807 174.900 -0.619 0.000 1.152 306 G CA 0.145 45.051 45.100 -0.324 0.000 0.789 306 G HN 0.510 nan 8.290 nan 0.000 0.531 307 H N -1.000 117.949 119.070 -0.202 0.000 2.767 307 H HA 0.366 4.922 4.556 -0.000 0.000 0.235 307 H C 0.577 175.914 175.328 0.016 0.000 1.256 307 H CA -0.753 55.238 56.048 -0.095 0.000 0.957 307 H CB 0.088 29.788 29.762 -0.104 0.000 2.117 307 H HN 0.084 nan 8.280 nan 0.000 0.602 308 L N 0.000 121.261 121.223 0.064 0.000 2.949 308 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 308 L CA 0.000 54.888 54.840 0.080 0.000 0.813 308 L CB 0.000 42.088 42.059 0.048 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502