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 1anj_1_B DATA FIRST_RESID 4 DATA SEQUENCE MPVLENRAAQ GDITAPGGAR RLTGDQTAAL RDSLSDKPAK NIILLIGDGM DATA SEQUENCE GDSEITAARN YAEGAGGFFK GIDALPLTGQ YTHYALNKKT GKPDYVTDSA DATA SEQUENCE ASATAWSTGV KTYNGALGVD IHEKDHPTIL EMAKAAGLAT GNVSTAELQD DATA SEQUENCE ATPAALVAHV TSRKcYGPSA TSEKcPGNAL EKGGKGSITE QLLNARADVT DATA SEQUENCE LGGGAKTFAE TATAGEWQGK TLREQAQARG YQLVSDAASL NSVTEANQQK DATA SEQUENCE PLLGLFADGN MPVRWLGPKA TYHGNIDKPA VTcTPNPQRN DSVPTLAQMT DATA SEQUENCE DKAIELLSKN EKGFFLQVEG ASIDHQDHAA NPcGQIGETV DLDEAVQRAL DATA SEQUENCE EFAKKEGNTL VIVTADHAHA SQIVAPDTKA PGLTQALNTK DGAVMVMSYG DATA SEQUENCE NSEEDSQEHT GSQLRIAAYG PHAANVVGLT DQTDLFYTMK AALGLK 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.432 176.300 0.221 0.000 1.140 4 M CA 0.000 55.331 55.300 0.052 0.000 0.988 4 M CB 0.000 32.532 32.600 -0.114 0.000 1.302 5 P HA 0.358 nan 4.420 nan 0.000 0.272 5 P C -0.951 176.474 177.300 0.207 0.000 1.223 5 P CA -0.366 62.825 63.100 0.152 0.000 0.784 5 P CB 1.472 33.218 31.700 0.078 0.000 0.923 6 V N 3.388 123.337 119.914 0.058 0.000 2.513 6 V HA 0.199 4.318 4.120 -0.003 0.000 0.299 6 V C 0.558 176.672 176.094 0.033 0.000 1.035 6 V CA -1.002 61.273 62.300 -0.043 0.000 0.889 6 V CB 1.598 33.292 31.823 -0.215 0.000 0.988 6 V HN 0.378 nan 8.190 nan 0.000 0.440 7 L N 4.039 125.310 121.223 0.081 0.000 2.597 7 L HA 0.145 4.483 4.340 -0.003 0.000 0.271 7 L C 1.289 178.235 176.870 0.126 0.000 1.157 7 L CA 0.001 54.894 54.840 0.087 0.000 0.928 7 L CB -0.011 42.128 42.059 0.133 0.000 1.216 7 L HN 0.690 nan 8.230 nan 0.000 0.481 8 E N 2.447 122.664 120.200 0.028 0.000 2.107 8 E HA -0.072 4.277 4.350 -0.003 0.000 0.191 8 E C 0.212 176.805 176.600 -0.011 0.000 0.982 8 E CA 0.899 57.328 56.400 0.048 0.000 0.809 8 E CB 0.236 29.940 29.700 0.007 0.000 0.756 8 E HN 0.666 nan 8.360 nan 0.000 0.459 9 N N -0.632 117.888 118.700 -0.299 0.000 2.655 9 N HA 0.146 4.885 4.740 -0.003 0.000 0.277 9 N C -1.072 173.930 175.510 -0.847 0.000 1.177 9 N CA -0.270 52.400 53.050 -0.634 0.000 0.882 9 N CB 0.521 38.852 38.487 -0.260 0.000 1.481 9 N HN -0.213 nan 8.380 nan 0.000 0.547 10 R N 1.648 121.152 120.500 -1.660 0.000 2.694 10 R HA 0.402 4.740 4.340 -0.003 0.000 0.334 10 R C -0.252 175.758 176.300 -0.483 0.000 1.143 10 R CA -0.187 55.415 56.100 -0.829 0.000 1.073 10 R CB 0.189 30.167 30.300 -0.536 0.000 1.366 10 R HN 0.507 nan 8.270 nan 0.000 0.577 11 A N 0.576 123.165 122.820 -0.386 0.000 2.287 11 A HA 0.638 4.956 4.320 -0.003 0.000 0.273 11 A C 0.171 177.701 177.584 -0.090 0.000 1.091 11 A CA -0.355 51.617 52.037 -0.108 0.000 0.817 11 A CB 0.460 19.442 19.000 -0.029 0.000 1.069 11 A HN 0.359 nan 8.150 nan 0.000 0.492 12 A N 0.744 123.536 122.820 -0.047 0.000 2.566 12 A HA 0.220 4.538 4.320 -0.003 0.000 0.245 12 A C 0.988 178.544 177.584 -0.048 0.000 1.056 12 A CA -0.029 51.982 52.037 -0.043 0.000 0.757 12 A CB 0.034 19.017 19.000 -0.029 0.000 0.979 12 A HN 0.781 nan 8.150 nan 0.000 0.508 13 Q N 1.581 121.351 119.800 -0.051 0.000 2.364 13 Q HA 0.030 4.369 4.340 -0.003 0.000 0.207 13 Q C 1.053 177.032 176.000 -0.035 0.000 0.970 13 Q CA 1.355 57.130 55.803 -0.048 0.000 0.888 13 Q CB -0.029 28.679 28.738 -0.049 0.000 0.951 13 Q HN 0.971 nan 8.270 nan 0.000 0.469 14 G N -0.135 108.647 108.800 -0.030 0.000 2.726 14 G HA2 0.067 4.025 3.960 -0.003 0.000 0.198 14 G HA3 0.067 4.025 3.960 -0.003 0.000 0.198 14 G C -1.590 173.297 174.900 -0.022 0.000 1.195 14 G CA -0.523 44.563 45.100 -0.024 0.000 0.951 14 G HN 0.045 nan 8.290 nan 0.000 0.532 15 D N 1.420 121.808 120.400 -0.019 0.000 2.342 15 D HA 0.114 4.752 4.640 -0.003 0.000 0.260 15 D C 2.025 178.315 176.300 -0.017 0.000 1.278 15 D CA -0.382 53.608 54.000 -0.018 0.000 0.910 15 D CB 0.301 41.091 40.800 -0.016 0.000 1.079 15 D HN 0.469 nan 8.370 nan 0.000 0.496 16 I N 1.330 121.889 120.570 -0.018 0.000 2.850 16 I HA -0.153 4.015 4.170 -0.003 0.000 0.266 16 I C 1.314 177.422 176.117 -0.015 0.000 1.257 16 I CA 1.167 62.457 61.300 -0.017 0.000 1.465 16 I CB -0.637 37.353 38.000 -0.018 0.000 1.091 16 I HN 0.315 nan 8.210 nan 0.000 0.467 17 T N -1.473 113.073 114.554 -0.014 0.000 3.065 17 T HA 0.514 4.862 4.350 -0.003 0.000 0.252 17 T C 0.833 175.527 174.700 -0.011 0.000 1.099 17 T CA 0.180 62.272 62.100 -0.012 0.000 1.063 17 T CB -0.093 68.768 68.868 -0.012 0.000 0.948 17 T HN 0.428 nan 8.240 nan 0.000 0.506 18 A N 1.910 124.723 122.820 -0.012 0.000 2.269 18 A HA 0.756 5.075 4.320 -0.003 0.000 0.327 18 A C -2.709 174.868 177.584 -0.012 0.000 1.112 18 A CA -2.196 49.834 52.037 -0.011 0.000 0.865 18 A CB 0.210 19.203 19.000 -0.012 0.000 1.227 18 A HN 0.189 nan 8.150 nan 0.000 0.498 19 P HA 0.305 nan 4.420 nan 0.000 0.267 19 P C 0.902 178.194 177.300 -0.013 0.000 1.205 19 P CA 1.872 64.966 63.100 -0.011 0.000 0.765 19 P CB 0.683 32.378 31.700 -0.010 0.000 0.828 20 G N 2.861 111.654 108.800 -0.013 0.000 2.189 20 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.267 20 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.267 20 G C 1.246 176.135 174.900 -0.019 0.000 0.975 20 G CA 0.395 45.485 45.100 -0.016 0.000 0.644 20 G HN 0.737 nan 8.290 nan 0.000 0.537 21 G N 0.110 108.899 108.800 -0.018 0.000 2.511 21 G HA2 0.346 4.304 3.960 -0.003 0.000 0.217 21 G HA3 0.346 4.304 3.960 -0.003 0.000 0.217 21 G C 1.589 176.476 174.900 -0.022 0.000 1.133 21 G CA 1.795 46.883 45.100 -0.020 0.000 0.792 21 G HN 1.546 nan 8.290 nan 0.000 0.539 22 A N 0.034 122.842 122.820 -0.020 0.000 2.275 22 A HA 0.387 4.705 4.320 -0.003 0.000 0.212 22 A C 1.309 178.879 177.584 -0.024 0.000 1.201 22 A CA -0.447 51.577 52.037 -0.021 0.000 0.843 22 A CB -0.005 18.985 19.000 -0.016 0.000 0.873 22 A HN 0.295 nan 8.150 nan 0.000 0.492 23 R N -0.059 120.425 120.500 -0.026 0.000 2.698 23 R HA 0.169 4.508 4.340 -0.003 0.000 0.266 23 R C 0.616 176.890 176.300 -0.043 0.000 1.026 23 R CA 0.184 56.266 56.100 -0.030 0.000 1.102 23 R CB 0.366 30.648 30.300 -0.031 0.000 0.978 23 R HN 0.370 nan 8.270 nan 0.000 0.436 24 R N 1.560 122.031 120.500 -0.048 0.000 2.307 24 R HA 0.206 4.544 4.340 -0.003 0.000 0.200 24 R C 0.237 176.484 176.300 -0.088 0.000 0.893 24 R CA 0.154 56.208 56.100 -0.077 0.000 1.042 24 R CB 0.358 30.617 30.300 -0.069 0.000 1.059 24 R HN 0.380 nan 8.270 nan 0.000 0.530 25 L N 0.318 121.505 121.223 -0.060 0.000 2.375 25 L HA 0.295 4.633 4.340 -0.003 0.000 0.268 25 L C 1.149 177.988 176.870 -0.051 0.000 1.058 25 L CA -0.251 54.555 54.840 -0.057 0.000 0.803 25 L CB 1.787 43.824 42.059 -0.037 0.000 1.212 25 L HN 0.062 nan 8.230 nan 0.000 0.451 26 T N -3.153 111.372 114.554 -0.049 0.000 3.043 26 T HA 0.466 4.814 4.350 -0.003 0.000 0.272 26 T C 0.347 175.029 174.700 -0.031 0.000 0.990 26 T CA 0.145 62.220 62.100 -0.041 0.000 0.897 26 T CB 0.704 69.544 68.868 -0.046 0.000 1.111 26 T HN 0.797 nan 8.240 nan 0.000 0.529 27 G N 0.470 109.253 108.800 -0.029 0.000 2.428 27 G HA2 0.435 4.393 3.960 -0.003 0.000 0.304 27 G HA3 0.435 4.393 3.960 -0.003 0.000 0.304 27 G C -2.149 172.740 174.900 -0.018 0.000 1.303 27 G CA -0.794 44.293 45.100 -0.021 0.000 0.825 27 G HN 0.186 nan 8.290 nan 0.000 0.484 28 D N -0.512 119.880 120.400 -0.014 0.000 2.424 28 D HA 0.341 4.980 4.640 -0.003 0.000 0.244 28 D C 1.109 177.403 176.300 -0.010 0.000 1.134 28 D CA 0.039 54.033 54.000 -0.010 0.000 0.881 28 D CB 0.920 41.715 40.800 -0.008 0.000 1.191 28 D HN 0.182 nan 8.370 nan 0.000 0.445 29 Q N 2.002 121.797 119.800 -0.007 0.000 2.319 29 Q HA 0.017 4.355 4.340 -0.003 0.000 0.202 29 Q C 1.623 177.622 176.000 -0.001 0.000 0.896 29 Q CA 0.202 56.002 55.803 -0.004 0.000 0.942 29 Q CB 0.250 28.987 28.738 -0.002 0.000 1.083 29 Q HN 0.572 nan 8.270 nan 0.000 0.510 30 T N 1.635 116.188 114.554 -0.002 0.000 2.653 30 T HA -0.227 4.121 4.350 -0.003 0.000 0.268 30 T C 1.895 176.593 174.700 -0.003 0.000 1.035 30 T CA 1.946 64.045 62.100 -0.002 0.000 1.154 30 T CB -0.153 68.713 68.868 -0.003 0.000 0.862 30 T HN 0.446 nan 8.240 nan 0.000 0.441 31 A N 1.317 124.135 122.820 -0.004 0.000 1.933 31 A HA 0.201 4.519 4.320 -0.003 0.000 0.218 31 A C 2.670 180.253 177.584 -0.002 0.000 1.175 31 A CA 1.829 53.864 52.037 -0.004 0.000 0.628 31 A CB -1.109 17.888 19.000 -0.005 0.000 0.814 31 A HN 0.531 nan 8.150 nan 0.000 0.444 32 A N -0.628 122.193 122.820 0.001 0.000 1.877 32 A HA -0.049 4.270 4.320 -0.003 0.000 0.216 32 A C 2.089 179.679 177.584 0.010 0.000 1.186 32 A CA 1.715 53.756 52.037 0.008 0.000 0.620 32 A CB -0.624 18.382 19.000 0.010 0.000 0.822 32 A HN 0.490 nan 8.150 nan 0.000 0.443 33 L N -0.378 120.849 121.223 0.007 0.000 2.083 33 L HA -0.105 4.234 4.340 -0.003 0.000 0.209 33 L C 2.540 179.407 176.870 -0.006 0.000 1.083 33 L CA 1.688 56.531 54.840 0.005 0.000 0.752 33 L CB -0.484 41.579 42.059 0.005 0.000 0.899 33 L HN 0.335 nan 8.230 nan 0.000 0.433 34 R N -0.627 119.868 120.500 -0.008 0.000 2.075 34 R HA -0.129 4.209 4.340 -0.003 0.000 0.232 34 R C 1.369 177.656 176.300 -0.021 0.000 1.126 34 R CA 1.439 57.531 56.100 -0.015 0.000 0.963 34 R CB -0.284 30.009 30.300 -0.012 0.000 0.858 34 R HN 0.391 nan 8.270 nan 0.000 0.435 35 D N -0.445 119.946 120.400 -0.015 0.000 2.378 35 D HA -0.022 4.617 4.640 -0.003 0.000 0.227 35 D C 0.870 177.152 176.300 -0.030 0.000 1.012 35 D CA 0.761 54.749 54.000 -0.019 0.000 0.905 35 D CB 0.308 41.104 40.800 -0.006 0.000 0.895 35 D HN 0.054 nan 8.370 nan 0.000 0.532 36 S N -0.384 115.296 115.700 -0.032 0.000 2.524 36 S HA 0.178 4.646 4.470 -0.003 0.000 0.215 36 S C 0.874 175.418 174.600 -0.094 0.000 0.986 36 S CA -0.269 57.898 58.200 -0.055 0.000 0.911 36 S CB 0.809 64.003 63.200 -0.011 0.000 0.805 36 S HN 0.178 nan 8.310 nan 0.000 0.501 37 L N 2.142 123.318 121.223 -0.079 0.000 2.260 37 L HA 0.542 4.880 4.340 -0.003 0.000 0.289 37 L C -0.010 176.789 176.870 -0.118 0.000 1.057 37 L CA -0.242 54.543 54.840 -0.092 0.000 0.811 37 L CB 1.249 43.270 42.059 -0.063 0.000 1.184 37 L HN 0.025 nan 8.230 nan 0.000 0.429 38 S N 1.185 116.783 115.700 -0.170 0.000 2.572 38 S HA 0.331 4.799 4.470 -0.003 0.000 0.274 38 S C -0.383 174.020 174.600 -0.329 0.000 1.150 38 S CA -0.796 57.284 58.200 -0.199 0.000 0.944 38 S CB 1.352 64.439 63.200 -0.188 0.000 1.071 38 S HN 0.702 nan 8.310 nan 0.000 0.479 39 D N 2.697 122.914 120.400 -0.305 0.000 2.402 39 D HA 0.114 4.752 4.640 -0.003 0.000 0.216 39 D C 0.536 176.638 176.300 -0.330 0.000 1.128 39 D CA -0.313 53.396 54.000 -0.484 0.000 0.833 39 D CB 0.144 40.825 40.800 -0.199 0.000 0.971 39 D HN 0.462 nan 8.370 nan 0.000 0.503 40 K N 1.382 121.654 120.400 -0.213 0.000 2.276 40 K HA 0.178 4.496 4.320 -0.003 0.000 0.259 40 K C -2.533 174.091 176.600 0.039 0.000 1.001 40 K CA -1.070 55.179 56.287 -0.063 0.000 0.927 40 K CB 0.365 32.827 32.500 -0.064 0.000 0.969 40 K HN -0.171 nan 8.250 nan 0.000 0.490 41 P HA -0.013 nan 4.420 nan 0.000 0.268 41 P C -1.321 176.037 177.300 0.097 0.000 1.208 41 P CA 0.106 63.294 63.100 0.147 0.000 0.777 41 P CB 0.584 32.320 31.700 0.061 0.000 0.875 42 A N 2.375 125.248 122.820 0.089 0.000 2.292 42 A HA 0.265 4.583 4.320 -0.003 0.000 0.319 42 A C 1.199 178.776 177.584 -0.013 0.000 1.206 42 A CA -0.418 51.639 52.037 0.033 0.000 0.835 42 A CB 0.368 19.390 19.000 0.037 0.000 1.164 42 A HN 0.580 nan 8.150 nan 0.000 0.505 43 K N 1.758 122.138 120.400 -0.033 0.000 2.137 43 K HA 0.003 4.321 4.320 -0.003 0.000 0.202 43 K C 0.055 176.593 176.600 -0.103 0.000 1.052 43 K CA 0.917 57.181 56.287 -0.039 0.000 0.961 43 K CB -0.011 32.477 32.500 -0.020 0.000 0.741 43 K HN 0.837 nan 8.250 nan 0.000 0.452 44 N N -0.083 118.503 118.700 -0.190 0.000 2.405 44 N HA 0.372 5.110 4.740 -0.003 0.000 0.285 44 N C -1.102 174.236 175.510 -0.286 0.000 1.262 44 N CA -0.567 52.224 53.050 -0.432 0.000 0.773 44 N CB 2.110 39.991 38.487 -1.010 0.000 1.490 44 N HN -0.051 nan 8.380 nan 0.000 0.486 45 I N 1.343 121.735 120.570 -0.297 0.000 2.571 45 I HA 0.413 4.582 4.170 -0.003 0.000 0.289 45 I C -0.901 175.085 176.117 -0.219 0.000 1.115 45 I CA -0.505 60.712 61.300 -0.140 0.000 1.045 45 I CB 2.251 40.275 38.000 0.040 0.000 1.238 45 I HN 0.286 nan 8.210 nan 0.000 0.424 46 I N 6.811 127.296 120.570 -0.142 0.000 2.382 46 I HA 0.382 4.550 4.170 -0.003 0.000 0.286 46 I C -0.739 175.291 176.117 -0.145 0.000 1.002 46 I CA -0.509 60.708 61.300 -0.138 0.000 1.135 46 I CB 1.948 39.939 38.000 -0.015 0.000 1.288 46 I HN 0.333 nan 8.210 nan 0.000 0.448 47 L N 7.210 128.303 121.223 -0.217 0.000 2.280 47 L HA 0.503 4.841 4.340 -0.003 0.000 0.287 47 L C -1.211 175.550 176.870 -0.180 0.000 1.023 47 L CA -0.726 54.004 54.840 -0.182 0.000 0.819 47 L CB 1.108 43.070 42.059 -0.161 0.000 1.212 47 L HN 0.440 nan 8.230 nan 0.000 0.420 48 L N 6.427 127.543 121.223 -0.179 0.000 2.287 48 L HA 0.480 4.818 4.340 -0.003 0.000 0.287 48 L C -0.101 176.639 176.870 -0.215 0.000 1.022 48 L CA -0.464 54.274 54.840 -0.170 0.000 0.814 48 L CB 1.742 43.711 42.059 -0.149 0.000 1.217 48 L HN 0.473 nan 8.230 nan 0.000 0.420 49 I N 2.706 123.158 120.570 -0.197 0.000 2.362 49 I HA 0.346 4.515 4.170 -0.003 0.000 0.289 49 I C 0.800 176.819 176.117 -0.163 0.000 0.994 49 I CA -0.311 60.854 61.300 -0.225 0.000 1.158 49 I CB 1.710 39.581 38.000 -0.215 0.000 1.315 49 I HN 0.572 nan 8.210 nan 0.000 0.451 50 G N 4.969 113.660 108.800 -0.182 0.000 2.350 50 G HA2 0.129 4.087 3.960 -0.003 0.000 0.306 50 G HA3 0.129 4.087 3.960 -0.003 0.000 0.306 50 G C -0.196 174.601 174.900 -0.171 0.000 1.094 50 G CA -0.323 44.678 45.100 -0.165 0.000 0.953 50 G HN 0.588 nan 8.290 nan 0.000 0.420 51 D N 2.097 122.412 120.400 -0.142 0.000 2.382 51 D HA 0.312 4.950 4.640 -0.003 0.000 0.259 51 D C 1.469 177.641 176.300 -0.214 0.000 1.224 51 D CA 1.370 55.267 54.000 -0.172 0.000 0.894 51 D CB 0.814 41.556 40.800 -0.097 0.000 1.127 51 D HN 0.760 nan 8.370 nan 0.000 0.487 52 G N 4.263 112.818 108.800 -0.408 0.000 2.162 52 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.260 52 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.260 52 G C 0.786 175.625 174.900 -0.102 0.000 0.976 52 G CA 0.349 45.335 45.100 -0.191 0.000 0.655 52 G HN 0.578 nan 8.290 nan 0.000 0.533 53 M N 2.303 121.811 119.600 -0.153 0.000 3.593 53 M HA 0.394 4.872 4.480 -0.003 0.000 0.204 53 M C 1.232 177.492 176.300 -0.068 0.000 1.569 53 M CA 0.623 55.858 55.300 -0.108 0.000 1.694 53 M CB -0.853 31.666 32.600 -0.136 0.000 1.149 53 M HN 0.318 nan 8.290 nan 0.000 0.552 54 G N 0.917 109.708 108.800 -0.016 0.000 2.621 54 G HA2 0.045 4.004 3.960 -0.003 0.000 0.271 54 G HA3 0.045 4.004 3.960 -0.003 0.000 0.271 54 G C 0.351 175.267 174.900 0.027 0.000 1.236 54 G CA -0.474 44.642 45.100 0.026 0.000 0.958 54 G HN 0.625 nan 8.290 nan 0.000 0.512 55 D N -0.611 119.816 120.400 0.045 0.000 2.182 55 D HA -0.162 4.476 4.640 -0.003 0.000 0.201 55 D C 2.441 178.768 176.300 0.044 0.000 0.986 55 D CA 1.590 55.616 54.000 0.043 0.000 0.847 55 D CB 0.152 40.982 40.800 0.050 0.000 0.942 55 D HN 0.299 nan 8.370 nan 0.000 0.467 56 S N 0.498 116.223 115.700 0.042 0.000 2.356 56 S HA -0.178 4.291 4.470 -0.003 0.000 0.223 56 S C 1.784 176.400 174.600 0.028 0.000 1.032 56 S CA 1.223 59.441 58.200 0.030 0.000 1.005 56 S CB 0.060 63.273 63.200 0.020 0.000 0.867 56 S HN 0.078 nan 8.310 nan 0.000 0.449 57 E N 1.155 121.368 120.200 0.022 0.000 2.085 57 E HA -0.098 4.250 4.350 -0.003 0.000 0.194 57 E C 1.895 178.522 176.600 0.045 0.000 0.994 57 E CA 1.477 57.885 56.400 0.015 0.000 0.801 57 E CB -0.353 29.338 29.700 -0.014 0.000 0.743 57 E HN 0.594 nan 8.360 nan 0.000 0.453 58 I N 0.457 121.059 120.570 0.052 0.000 2.226 58 I HA -0.268 3.900 4.170 -0.003 0.000 0.245 58 I C 2.039 178.261 176.117 0.176 0.000 1.100 58 I CA 1.387 62.757 61.300 0.116 0.000 1.374 58 I CB -0.432 37.621 38.000 0.089 0.000 1.057 58 I HN 0.132 nan 8.210 nan 0.000 0.413 59 T N 0.749 115.365 114.554 0.103 0.000 2.737 59 T HA -0.119 4.229 4.350 -0.003 0.000 0.265 59 T C 2.115 176.866 174.700 0.085 0.000 1.038 59 T CA 1.348 63.496 62.100 0.080 0.000 1.144 59 T CB -0.391 68.508 68.868 0.051 0.000 0.866 59 T HN 0.453 nan 8.240 nan 0.000 0.434 60 A N 1.640 124.511 122.820 0.085 0.000 1.902 60 A HA 0.132 4.451 4.320 -0.003 0.000 0.217 60 A C 2.664 180.346 177.584 0.163 0.000 1.181 60 A CA 1.886 53.982 52.037 0.099 0.000 0.623 60 A CB -1.161 17.880 19.000 0.069 0.000 0.818 60 A HN 0.517 nan 8.150 nan 0.000 0.443 61 A N -0.611 122.326 122.820 0.196 0.000 1.930 61 A HA -0.140 4.179 4.320 -0.003 0.000 0.217 61 A C 2.261 180.054 177.584 0.348 0.000 1.175 61 A CA 1.640 53.864 52.037 0.311 0.000 0.627 61 A CB -0.470 18.712 19.000 0.303 0.000 0.815 61 A HN 0.551 nan 8.150 nan 0.000 0.443 62 R N -0.305 120.284 120.500 0.149 0.000 2.066 62 R HA -0.145 4.193 4.340 -0.003 0.000 0.232 62 R C 1.768 177.987 176.300 -0.135 0.000 1.131 62 R CA 1.624 57.520 56.100 -0.340 0.000 0.955 62 R CB -0.322 29.757 30.300 -0.368 0.000 0.851 62 R HN 0.494 nan 8.270 nan 0.000 0.432 63 N N -0.022 118.677 118.700 -0.003 0.000 2.104 63 N HA -0.226 4.513 4.740 -0.003 0.000 0.190 63 N C 1.431 176.967 175.510 0.044 0.000 1.024 63 N CA 1.374 54.433 53.050 0.016 0.000 0.853 63 N CB -0.530 37.989 38.487 0.053 0.000 1.008 63 N HN 0.326 nan 8.380 nan 0.000 0.424 64 Y N 0.817 121.143 120.300 0.044 0.000 2.130 64 Y HA 0.039 4.587 4.550 -0.003 0.000 0.287 64 Y C 2.207 178.163 175.900 0.093 0.000 1.124 64 Y CA 1.809 59.960 58.100 0.085 0.000 1.118 64 Y CB -0.412 38.142 38.460 0.157 0.000 0.994 64 Y HN 0.055 nan 8.280 nan 0.000 0.497 65 A N -0.695 122.306 122.820 0.302 0.000 2.072 65 A HA 0.034 4.353 4.320 -0.003 0.000 0.216 65 A C 1.639 179.246 177.584 0.039 0.000 1.156 65 A CA 1.397 53.582 52.037 0.246 0.000 0.701 65 A CB -0.122 19.168 19.000 0.484 0.000 0.816 65 A HN 0.524 nan 8.150 nan 0.000 0.458 66 E N -1.367 118.781 120.200 -0.087 0.000 2.606 66 E HA 0.322 4.670 4.350 -0.003 0.000 0.224 66 E C 0.699 177.234 176.600 -0.108 0.000 0.930 66 E CA 0.602 56.925 56.400 -0.129 0.000 1.125 66 E CB 0.615 30.144 29.700 -0.284 0.000 1.123 66 E HN 0.687 nan 8.360 nan 0.000 0.522 67 G N 1.287 110.025 108.800 -0.102 0.000 2.712 67 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.686 67 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.686 67 G C 0.802 175.659 174.900 -0.071 0.000 1.321 67 G CA -0.134 44.919 45.100 -0.079 0.000 0.813 67 G HN 0.204 nan 8.290 nan 0.000 0.599 68 A N 0.126 122.918 122.820 -0.046 0.000 1.948 68 A HA 0.245 4.563 4.320 -0.003 0.000 0.220 68 A C 2.610 180.175 177.584 -0.032 0.000 1.177 68 A CA 2.651 54.668 52.037 -0.033 0.000 0.636 68 A CB -0.556 18.432 19.000 -0.020 0.000 0.815 68 A HN 2.408 nan 8.150 nan 0.000 0.449 69 G N -0.871 107.910 108.800 -0.031 0.000 3.233 69 G HA2 0.422 4.380 3.960 -0.003 0.000 0.227 69 G HA3 0.422 4.380 3.960 -0.003 0.000 0.227 69 G C 0.691 175.582 174.900 -0.016 0.000 1.175 69 G CA 0.529 45.616 45.100 -0.022 0.000 0.781 69 G HN 0.724 nan 8.290 nan 0.000 0.542 70 G N -0.376 108.403 108.800 -0.036 0.000 2.588 70 G HA2 0.448 4.407 3.960 -0.003 0.000 0.278 70 G HA3 0.448 4.407 3.960 -0.003 0.000 0.278 70 G C -1.123 173.805 174.900 0.046 0.000 1.307 70 G CA -0.569 44.512 45.100 -0.031 0.000 1.016 70 G HN 0.208 nan 8.290 nan 0.000 0.503 71 F N -1.082 118.769 119.950 -0.165 0.000 2.588 71 F HA 0.605 5.131 4.527 -0.003 0.000 0.314 71 F C -1.758 173.984 175.800 -0.097 0.000 1.134 71 F CA -1.977 55.954 58.000 -0.115 0.000 0.961 71 F CB 1.594 40.568 39.000 -0.044 0.000 1.239 71 F HN 0.261 nan 8.300 nan 0.000 0.448 72 F N 5.925 125.552 119.950 -0.540 0.000 2.404 72 F HA 0.388 4.914 4.527 -0.003 0.000 0.358 72 F C 1.322 176.557 175.800 -0.941 0.000 1.120 72 F CA -0.462 57.238 58.000 -0.500 0.000 1.144 72 F CB 1.480 40.288 39.000 -0.318 0.000 1.133 72 F HN 0.546 nan 8.300 nan 0.000 0.495 73 K N 1.821 121.983 120.400 -0.397 0.000 2.360 73 K HA -0.098 4.220 4.320 -0.003 0.000 0.201 73 K C 1.870 178.316 176.600 -0.257 0.000 1.046 73 K CA 1.149 57.230 56.287 -0.343 0.000 0.940 73 K CB 0.010 32.478 32.500 -0.055 0.000 0.748 73 K HN 0.880 nan 8.250 nan 0.000 0.465 74 G N 0.785 109.456 108.800 -0.216 0.000 2.760 74 G HA2 -0.039 3.919 3.960 -0.003 0.000 0.214 74 G HA3 -0.039 3.919 3.960 -0.003 0.000 0.214 74 G C 1.400 176.185 174.900 -0.191 0.000 1.212 74 G CA -0.202 44.788 45.100 -0.184 0.000 0.858 74 G HN 0.026 nan 8.290 nan 0.000 0.611 75 I N 1.578 122.016 120.570 -0.219 0.000 2.208 75 I HA -0.147 4.022 4.170 -0.003 0.000 0.245 75 I C 1.584 177.647 176.117 -0.090 0.000 1.097 75 I CA 1.322 62.517 61.300 -0.176 0.000 1.363 75 I CB -0.033 37.813 38.000 -0.257 0.000 1.051 75 I HN 0.090 nan 8.210 nan 0.000 0.413 76 D N 0.562 120.895 120.400 -0.112 0.000 2.340 76 D HA 0.088 4.726 4.640 -0.003 0.000 0.220 76 D C 1.865 178.219 176.300 0.090 0.000 1.039 76 D CA 0.614 54.596 54.000 -0.030 0.000 0.866 76 D CB 0.329 41.110 40.800 -0.032 0.000 0.913 76 D HN 0.312 nan 8.370 nan 0.000 0.523 77 A N 0.409 123.216 122.820 -0.022 0.000 2.178 77 A HA 0.063 4.382 4.320 -0.003 0.000 0.211 77 A C 1.011 178.654 177.584 0.099 0.000 1.157 77 A CA -0.036 52.101 52.037 0.167 0.000 0.780 77 A CB 0.020 19.070 19.000 0.082 0.000 0.828 77 A HN 0.072 nan 8.150 nan 0.000 0.476 78 L N 1.075 122.328 121.223 0.051 0.000 2.513 78 L HA 0.090 4.428 4.340 -0.003 0.000 0.272 78 L C -1.230 175.700 176.870 0.100 0.000 1.187 78 L CA -0.455 54.428 54.840 0.072 0.000 0.895 78 L CB 0.072 42.156 42.059 0.041 0.000 1.147 78 L HN 0.207 nan 8.230 nan 0.000 0.483 79 P HA 0.025 nan 4.420 nan 0.000 0.234 79 P C 0.288 177.630 177.300 0.070 0.000 1.175 79 P CA 0.543 63.705 63.100 0.103 0.000 0.801 79 P CB 0.770 32.543 31.700 0.120 0.000 0.891 80 L N 1.249 122.509 121.223 0.063 0.000 2.265 80 L HA 0.359 4.698 4.340 -0.003 0.000 0.289 80 L C 0.613 177.496 176.870 0.023 0.000 1.033 80 L CA -0.300 54.560 54.840 0.034 0.000 0.814 80 L CB 1.369 43.439 42.059 0.020 0.000 1.203 80 L HN -0.022 nan 8.230 nan 0.000 0.423 81 T N -0.312 114.253 114.554 0.019 0.000 2.907 81 T HA 0.955 5.303 4.350 -0.003 0.000 0.290 81 T C -0.085 174.619 174.700 0.008 0.000 1.066 81 T CA -0.521 61.583 62.100 0.006 0.000 1.012 81 T CB 2.632 71.509 68.868 0.017 0.000 1.184 81 T HN 0.695 nan 8.240 nan 0.000 0.522 82 G N -0.197 108.602 108.800 -0.002 0.000 2.494 82 G HA2 0.565 4.523 3.960 -0.003 0.000 0.308 82 G HA3 0.565 4.523 3.960 -0.003 0.000 0.308 82 G C -2.290 172.623 174.900 0.022 0.000 1.263 82 G CA -0.880 44.231 45.100 0.019 0.000 0.840 82 G HN 0.784 nan 8.290 nan 0.000 0.479 83 Q N -0.715 119.125 119.800 0.067 0.000 2.359 83 Q HA 0.665 5.004 4.340 -0.003 0.000 0.274 83 Q C -1.450 174.695 176.000 0.241 0.000 1.074 83 Q CA -0.823 55.052 55.803 0.120 0.000 0.810 83 Q CB 2.710 31.517 28.738 0.115 0.000 1.342 83 Q HN 0.795 nan 8.270 nan 0.000 0.427 84 Y N -1.893 118.462 120.300 0.093 0.000 2.524 84 Y HA 0.805 5.353 4.550 -0.003 0.000 0.347 84 Y C -0.718 175.255 175.900 0.122 0.000 1.005 84 Y CA -1.932 56.231 58.100 0.106 0.000 1.025 84 Y CB 0.375 38.899 38.460 0.106 0.000 1.275 84 Y HN 0.578 nan 8.280 nan 0.000 0.460 85 T N 0.107 114.683 114.554 0.036 0.000 2.889 85 T HA 0.458 4.806 4.350 -0.003 0.000 0.291 85 T C -0.464 174.060 174.700 -0.293 0.000 0.995 85 T CA -0.152 61.887 62.100 -0.102 0.000 1.092 85 T CB 0.480 69.409 68.868 0.101 0.000 0.954 85 T HN 0.948 nan 8.240 nan 0.000 0.506 86 H N -0.771 118.236 119.070 -0.106 0.000 2.777 86 H HA 0.304 4.858 4.556 -0.003 0.000 0.244 86 H C -0.335 174.926 175.328 -0.113 0.000 1.185 86 H CA -1.220 54.705 56.048 -0.206 0.000 0.945 86 H CB -1.263 28.431 29.762 -0.114 0.000 1.994 86 H HN 0.727 nan 8.280 nan 0.000 0.638 87 Y N 0.594 120.870 120.300 -0.039 0.000 2.683 87 Y HA 0.505 5.053 4.550 -0.003 0.000 0.340 87 Y C 0.459 176.349 175.900 -0.017 0.000 1.245 87 Y CA -0.704 57.389 58.100 -0.010 0.000 1.485 87 Y CB 0.394 38.827 38.460 -0.046 0.000 1.328 87 Y HN 0.320 nan 8.280 nan 0.000 0.603 88 A N 4.094 126.975 122.820 0.102 0.000 2.717 88 A HA 0.840 5.159 4.320 -0.003 0.000 0.262 88 A C -0.886 176.738 177.584 0.066 0.000 1.483 88 A CA -1.061 50.991 52.037 0.024 0.000 0.889 88 A CB 0.515 19.528 19.000 0.023 0.000 1.604 88 A HN 0.823 nan 8.150 nan 0.000 0.523 89 L N 0.279 121.521 121.223 0.032 0.000 2.388 89 L HA 0.352 4.690 4.340 -0.003 0.000 0.264 89 L C -0.326 176.556 176.870 0.020 0.000 0.998 89 L CA -0.871 53.983 54.840 0.024 0.000 0.817 89 L CB 1.837 43.911 42.059 0.024 0.000 1.338 89 L HN 0.776 nan 8.230 nan 0.000 0.414 90 N N 2.292 120.982 118.700 -0.017 0.000 2.442 90 N HA 0.009 4.747 4.740 -0.003 0.000 0.265 90 N C 0.597 176.085 175.510 -0.037 0.000 1.138 90 N CA 0.200 53.238 53.050 -0.020 0.000 0.956 90 N CB 1.487 39.951 38.487 -0.039 0.000 1.067 90 N HN 0.659 nan 8.380 nan 0.000 0.474 91 K N 3.838 124.198 120.400 -0.066 0.000 2.074 91 K HA -0.152 4.166 4.320 -0.003 0.000 0.209 91 K C 1.354 177.862 176.600 -0.154 0.000 1.048 91 K CA 1.315 57.489 56.287 -0.189 0.000 0.926 91 K CB 0.217 32.441 32.500 -0.460 0.000 0.713 91 K HN 0.487 nan 8.250 nan 0.000 0.444 92 K N -0.325 120.008 120.400 -0.112 0.000 2.001 92 K HA -0.097 4.222 4.320 -0.003 0.000 0.208 92 K C 2.335 178.908 176.600 -0.045 0.000 1.048 92 K CA 2.060 58.302 56.287 -0.074 0.000 0.932 92 K CB -0.623 31.843 32.500 -0.057 0.000 0.715 92 K HN 0.443 nan 8.250 nan 0.000 0.437 93 T N -2.873 111.658 114.554 -0.038 0.000 3.035 93 T HA 0.140 4.488 4.350 -0.003 0.000 0.259 93 T C 1.539 176.229 174.700 -0.016 0.000 1.078 93 T CA 1.022 63.109 62.100 -0.022 0.000 1.132 93 T CB 0.097 68.954 68.868 -0.020 0.000 0.900 93 T HN 0.397 nan 8.240 nan 0.000 0.480 94 G N 1.425 110.209 108.800 -0.027 0.000 2.176 94 G HA2 -0.209 3.750 3.960 -0.003 0.000 0.253 94 G HA3 -0.209 3.750 3.960 -0.003 0.000 0.253 94 G C 0.102 174.992 174.900 -0.016 0.000 0.979 94 G CA 0.107 45.196 45.100 -0.018 0.000 0.641 94 G HN 0.598 nan 8.290 nan 0.000 0.530 95 K N 0.580 120.960 120.400 -0.032 0.000 2.090 95 K HA 0.474 4.792 4.320 -0.003 0.000 0.250 95 K C -2.425 174.114 176.600 -0.103 0.000 1.004 95 K CA -2.101 54.152 56.287 -0.057 0.000 0.919 95 K CB 0.436 32.902 32.500 -0.056 0.000 1.045 95 K HN 0.017 nan 8.250 nan 0.000 0.471 96 P HA -0.007 nan 4.420 nan 0.000 0.268 96 P C -0.735 176.263 177.300 -0.504 0.000 1.204 96 P CA 0.256 63.161 63.100 -0.325 0.000 0.768 96 P CB 0.443 31.781 31.700 -0.603 0.000 0.842 97 D N 2.131 122.340 120.400 -0.318 0.000 2.414 97 D HA 0.125 4.763 4.640 -0.003 0.000 0.232 97 D C 0.288 176.444 176.300 -0.240 0.000 1.070 97 D CA -0.465 53.376 54.000 -0.265 0.000 0.839 97 D CB 0.510 41.268 40.800 -0.071 0.000 1.079 97 D HN 0.254 nan 8.370 nan 0.000 0.521 98 Y N 1.692 122.036 120.300 0.074 0.000 2.333 98 Y HA -0.016 4.532 4.550 -0.003 0.000 0.290 98 Y C 1.058 177.026 175.900 0.113 0.000 1.144 98 Y CA 0.470 58.619 58.100 0.082 0.000 1.228 98 Y CB 0.133 38.611 38.460 0.030 0.000 0.985 98 Y HN 0.155 nan 8.280 nan 0.000 0.542 99 V N 0.450 120.479 119.914 0.191 0.000 2.350 99 V HA 0.222 4.340 4.120 -0.003 0.000 0.285 99 V C 0.205 176.378 176.094 0.130 0.000 1.014 99 V CA -0.979 61.425 62.300 0.175 0.000 0.831 99 V CB 1.324 33.225 31.823 0.131 0.000 1.000 99 V HN 0.034 nan 8.190 nan 0.000 0.433 100 T N 3.602 118.262 114.554 0.177 0.000 2.913 100 T HA 0.320 4.668 4.350 -0.003 0.000 0.287 100 T C -0.163 174.611 174.700 0.123 0.000 1.008 100 T CA -0.549 61.632 62.100 0.135 0.000 1.067 100 T CB 0.877 69.850 68.868 0.175 0.000 0.996 100 T HN 0.932 nan 8.240 nan 0.000 0.513 101 D N 1.525 121.980 120.400 0.091 0.000 2.466 101 D HA 0.266 4.905 4.640 -0.003 0.000 0.262 101 D C 0.867 177.284 176.300 0.195 0.000 1.177 101 D CA -0.612 53.459 54.000 0.118 0.000 1.035 101 D CB 0.520 41.337 40.800 0.028 0.000 1.105 101 D HN 0.411 nan 8.370 nan 0.000 0.551 102 S N -0.832 115.020 115.700 0.254 0.000 2.522 102 S HA 0.102 4.570 4.470 -0.003 0.000 0.227 102 S C 1.693 176.322 174.600 0.049 0.000 0.986 102 S CA 0.469 58.805 58.200 0.226 0.000 0.929 102 S CB -0.167 63.186 63.200 0.256 0.000 0.769 102 S HN 0.632 nan 8.310 nan 0.000 0.529 103 A N 1.868 124.686 122.820 -0.003 0.000 1.874 103 A HA 0.368 4.687 4.320 -0.003 0.000 0.214 103 A C 2.346 179.817 177.584 -0.188 0.000 1.189 103 A CA 1.194 53.166 52.037 -0.108 0.000 0.615 103 A CB -1.070 17.868 19.000 -0.102 0.000 0.830 103 A HN 0.493 nan 8.150 nan 0.000 0.443 104 A N 0.413 123.143 122.820 -0.150 0.000 1.930 104 A HA -0.051 4.268 4.320 -0.003 0.000 0.217 104 A C 2.464 179.939 177.584 -0.180 0.000 1.175 104 A CA 2.200 54.129 52.037 -0.180 0.000 0.627 104 A CB -0.831 18.093 19.000 -0.127 0.000 0.815 104 A HN 0.808 nan 8.150 nan 0.000 0.443 105 S N 0.344 115.975 115.700 -0.114 0.000 2.371 105 S HA 0.076 4.544 4.470 -0.003 0.000 0.224 105 S C 2.157 176.516 174.600 -0.402 0.000 1.029 105 S CA 1.098 59.248 58.200 -0.083 0.000 0.978 105 S CB -0.772 62.501 63.200 0.123 0.000 0.833 105 S HN 0.837 nan 8.310 nan 0.000 0.466 106 A N 1.890 124.283 122.820 -0.712 0.000 1.940 106 A HA -0.059 4.259 4.320 -0.003 0.000 0.219 106 A C 2.383 179.277 177.584 -1.151 0.000 1.176 106 A CA 2.099 53.189 52.037 -1.577 0.000 0.631 106 A CB -1.648 16.818 19.000 -0.890 0.000 0.814 106 A HN 0.542 nan 8.150 nan 0.000 0.446 107 T N 0.141 114.329 114.554 -0.611 0.000 2.821 107 T HA 0.021 4.370 4.350 -0.003 0.000 0.267 107 T C 2.200 176.657 174.700 -0.405 0.000 1.046 107 T CA 1.358 63.188 62.100 -0.449 0.000 1.139 107 T CB -0.399 68.273 68.868 -0.327 0.000 0.871 107 T HN 0.609 nan 8.240 nan 0.000 0.454 108 A N 1.548 124.162 122.820 -0.342 0.000 1.865 108 A HA -0.125 4.194 4.320 -0.003 0.000 0.217 108 A C 2.138 179.695 177.584 -0.044 0.000 1.191 108 A CA 1.916 53.840 52.037 -0.188 0.000 0.623 108 A CB -1.086 17.846 19.000 -0.114 0.000 0.826 108 A HN 0.868 nan 8.150 nan 0.000 0.444 109 W N 0.712 122.022 121.300 0.017 0.000 2.770 109 W HA 0.095 4.753 4.660 -0.003 0.000 0.256 109 W C 1.783 178.408 176.519 0.177 0.000 1.291 109 W CA 1.123 58.544 57.345 0.127 0.000 1.396 109 W CB -0.846 28.710 29.460 0.160 0.000 1.114 109 W HN 0.336 nan 8.180 nan 0.000 0.637 110 S N -0.358 115.257 115.700 -0.142 0.000 2.503 110 S HA 0.028 4.496 4.470 -0.003 0.000 0.217 110 S C 1.455 176.002 174.600 -0.089 0.000 0.999 110 S CA 0.926 59.133 58.200 0.012 0.000 0.914 110 S CB -0.798 62.297 63.200 -0.175 0.000 0.782 110 S HN 0.361 nan 8.310 nan 0.000 0.520 111 T N -4.152 110.107 114.554 -0.492 0.000 2.966 111 T HA 0.526 4.874 4.350 -0.003 0.000 0.254 111 T C 1.488 175.186 174.700 -1.669 0.000 0.961 111 T CA 0.629 62.148 62.100 -0.969 0.000 0.915 111 T CB 0.079 68.657 68.868 -0.483 0.000 1.186 111 T HN 1.210 nan 8.240 nan 0.000 0.505 112 G N 0.838 109.024 108.800 -1.024 0.000 2.132 112 G HA2 -0.108 3.850 3.960 -0.003 0.000 0.234 112 G HA3 -0.108 3.850 3.960 -0.003 0.000 0.234 112 G C -0.028 174.740 174.900 -0.221 0.000 0.989 112 G CA 0.100 44.904 45.100 -0.493 0.000 0.676 112 G HN 1.303 nan 8.290 nan 0.000 0.522 113 V N 0.121 119.838 119.914 -0.328 0.000 2.760 113 V HA 0.696 4.814 4.120 -0.003 0.000 0.309 113 V C -0.048 175.910 176.094 -0.225 0.000 1.077 113 V CA -1.314 60.824 62.300 -0.270 0.000 0.910 113 V CB 1.659 33.205 31.823 -0.462 0.000 1.008 113 V HN 0.195 nan 8.190 nan 0.000 0.424 114 K N 3.069 123.373 120.400 -0.160 0.000 2.319 114 K HA 0.470 4.788 4.320 -0.003 0.000 0.265 114 K C -0.069 176.454 176.600 -0.128 0.000 1.000 114 K CA 0.087 56.284 56.287 -0.149 0.000 0.943 114 K CB 1.409 33.839 32.500 -0.117 0.000 0.950 114 K HN 0.886 nan 8.250 nan 0.000 0.485 115 T N 0.153 114.636 114.554 -0.119 0.000 2.671 115 T HA 0.427 4.776 4.350 -0.003 0.000 0.300 115 T C -1.492 173.185 174.700 -0.039 0.000 1.238 115 T CA -0.737 61.311 62.100 -0.087 0.000 1.020 115 T CB 0.341 69.104 68.868 -0.176 0.000 1.503 115 T HN 0.412 nan 8.240 nan 0.000 0.497 116 Y N 0.837 121.090 120.300 -0.078 0.000 2.316 116 Y HA 0.676 5.224 4.550 -0.003 0.000 0.324 116 Y C 0.395 176.267 175.900 -0.046 0.000 1.267 116 Y CA -1.447 56.618 58.100 -0.059 0.000 1.311 116 Y CB -0.069 38.357 38.460 -0.057 0.000 1.267 116 Y HN 0.342 nan 8.280 nan 0.000 0.516 117 N N 1.282 120.015 118.700 0.055 0.000 2.447 117 N HA 0.294 5.032 4.740 -0.003 0.000 0.263 117 N C 1.028 176.517 175.510 -0.034 0.000 1.226 117 N CA 1.352 54.395 53.050 -0.012 0.000 0.906 117 N CB 0.820 39.327 38.487 0.033 0.000 1.060 117 N HN 1.097 nan 8.380 nan 0.000 0.468 118 G N 0.100 108.828 108.800 -0.119 0.000 2.259 118 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.217 118 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.217 118 G C 0.206 174.969 174.900 -0.229 0.000 1.001 118 G CA 0.080 45.124 45.100 -0.093 0.000 0.627 118 G HN 0.884 nan 8.290 nan 0.000 0.501 119 A N 0.288 122.773 122.820 -0.559 0.000 2.322 119 A HA 0.794 5.113 4.320 -0.003 0.000 0.269 119 A C -0.037 177.339 177.584 -0.348 0.000 1.094 119 A CA 0.156 51.812 52.037 -0.634 0.000 0.807 119 A CB 0.583 18.838 19.000 -1.241 0.000 1.047 119 A HN 0.928 nan 8.150 nan 0.000 0.487 120 L N 1.668 122.749 121.223 -0.237 0.000 2.446 120 L HA 0.508 4.846 4.340 -0.003 0.000 0.268 120 L C 0.998 177.768 176.870 -0.168 0.000 0.975 120 L CA 0.197 54.916 54.840 -0.202 0.000 0.848 120 L CB 1.660 43.622 42.059 -0.163 0.000 1.225 120 L HN 1.269 nan 8.230 nan 0.000 0.410 121 G N 2.753 111.441 108.800 -0.187 0.000 2.166 121 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.260 121 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.260 121 G C -0.077 174.936 174.900 0.188 0.000 0.986 121 G CA 0.467 45.518 45.100 -0.081 0.000 0.683 121 G HN 0.671 nan 8.290 nan 0.000 0.527 122 V N -2.777 117.181 119.914 0.073 0.000 3.102 122 V HA 0.904 5.022 4.120 -0.003 0.000 0.312 122 V C 0.093 176.240 176.094 0.088 0.000 1.135 122 V CA -0.455 61.931 62.300 0.143 0.000 1.022 122 V CB 2.080 33.977 31.823 0.124 0.000 1.056 122 V HN 0.364 nan 8.190 nan 0.000 0.436 123 D N 1.423 121.927 120.400 0.173 0.000 2.530 123 D HA 0.318 4.957 4.640 -0.003 0.000 0.282 123 D C 1.294 177.663 176.300 0.115 0.000 1.204 123 D CA -0.146 53.908 54.000 0.089 0.000 1.093 123 D CB 0.486 41.356 40.800 0.117 0.000 1.154 123 D HN 0.762 nan 8.370 nan 0.000 0.593 124 I N -2.938 117.592 120.570 -0.066 0.000 3.001 124 I HA -0.040 4.128 4.170 -0.003 0.000 0.268 124 I C 0.729 176.685 176.117 -0.267 0.000 1.267 124 I CA 0.747 61.963 61.300 -0.141 0.000 1.472 124 I CB -0.525 37.301 38.000 -0.290 0.000 1.089 124 I HN 0.204 nan 8.210 nan 0.000 0.468 125 H N 2.025 121.152 119.070 0.096 0.000 2.539 125 H HA 0.224 4.778 4.556 -0.003 0.000 0.269 125 H C 0.120 175.488 175.328 0.068 0.000 0.980 125 H CA 0.230 56.311 56.048 0.056 0.000 1.152 125 H CB -0.056 29.736 29.762 0.050 0.000 1.407 125 H HN 0.533 nan 8.280 nan 0.000 0.564 126 E N 0.308 120.615 120.200 0.178 0.000 2.791 126 E HA -0.198 4.151 4.350 -0.003 0.000 0.271 126 E C 0.257 176.928 176.600 0.118 0.000 1.044 126 E CA 0.352 56.851 56.400 0.165 0.000 0.814 126 E CB -1.041 28.736 29.700 0.128 0.000 1.400 126 E HN 0.368 nan 8.360 nan 0.000 0.423 127 K N 1.694 122.172 120.400 0.129 0.000 2.201 127 K HA 0.158 4.476 4.320 -0.003 0.000 0.278 127 K C -0.218 176.375 176.600 -0.012 0.000 1.027 127 K CA -0.605 55.697 56.287 0.026 0.000 0.909 127 K CB 0.828 33.338 32.500 0.016 0.000 1.062 127 K HN -0.118 nan 8.250 nan 0.000 0.465 128 D N 2.274 122.598 120.400 -0.126 0.000 2.357 128 D HA 0.160 4.798 4.640 -0.003 0.000 0.242 128 D C -0.201 175.912 176.300 -0.313 0.000 1.153 128 D CA 0.458 54.363 54.000 -0.157 0.000 0.918 128 D CB 0.526 41.094 40.800 -0.388 0.000 1.181 128 D HN 0.454 nan 8.370 nan 0.000 0.435 129 H N -0.562 118.475 119.070 -0.055 0.000 2.974 129 H HA 0.285 4.839 4.556 -0.003 0.000 0.366 129 H C -2.404 172.941 175.328 0.028 0.000 1.155 129 H CA -1.441 54.579 56.048 -0.047 0.000 1.186 129 H CB 2.105 31.823 29.762 -0.074 0.000 1.799 129 H HN 0.069 nan 8.280 nan 0.000 0.541 130 P HA 0.002 nan 4.420 nan 0.000 0.269 130 P C 0.128 177.501 177.300 0.122 0.000 1.209 130 P CA -0.057 63.119 63.100 0.127 0.000 0.776 130 P CB 0.616 32.367 31.700 0.085 0.000 0.876 131 T N -0.889 113.741 114.554 0.126 0.000 2.944 131 T HA 0.278 4.626 4.350 -0.003 0.000 0.284 131 T C 1.085 175.845 174.700 0.101 0.000 1.010 131 T CA -0.609 61.532 62.100 0.068 0.000 1.025 131 T CB 0.525 69.388 68.868 -0.008 0.000 1.079 131 T HN 0.161 nan 8.240 nan 0.000 0.516 132 I N 1.107 121.747 120.570 0.116 0.000 2.335 132 I HA -0.048 4.121 4.170 -0.003 0.000 0.251 132 I C 1.996 177.904 176.117 -0.349 0.000 1.129 132 I CA 1.206 62.435 61.300 -0.118 0.000 1.402 132 I CB -0.578 37.251 38.000 -0.284 0.000 1.069 132 I HN 0.795 nan 8.210 nan 0.000 0.424 133 L N -0.048 120.995 121.223 -0.300 0.000 2.044 133 L HA -0.189 4.149 4.340 -0.003 0.000 0.205 133 L C 2.406 179.242 176.870 -0.057 0.000 1.075 133 L CA 1.517 56.233 54.840 -0.205 0.000 0.747 133 L CB -0.489 41.561 42.059 -0.015 0.000 0.903 133 L HN 0.235 nan 8.230 nan 0.000 0.435 134 E N -0.362 119.834 120.200 -0.008 0.000 2.085 134 E HA -0.293 4.055 4.350 -0.003 0.000 0.194 134 E C 2.167 178.775 176.600 0.013 0.000 0.994 134 E CA 1.961 58.379 56.400 0.030 0.000 0.801 134 E CB -0.210 29.532 29.700 0.070 0.000 0.743 134 E HN 0.554 nan 8.360 nan 0.000 0.453 135 M N 0.286 119.882 119.600 -0.006 0.000 2.099 135 M HA -0.124 4.354 4.480 -0.003 0.000 0.262 135 M C 2.540 178.820 176.300 -0.034 0.000 1.067 135 M CA 1.421 56.712 55.300 -0.015 0.000 1.124 135 M CB -0.239 32.351 32.600 -0.017 0.000 1.353 135 M HN 0.125 nan 8.290 nan 0.000 0.410 136 A N 0.462 123.238 122.820 -0.073 0.000 1.940 136 A HA -0.236 4.082 4.320 -0.003 0.000 0.219 136 A C 2.142 179.739 177.584 0.021 0.000 1.176 136 A CA 2.149 54.167 52.037 -0.032 0.000 0.631 136 A CB -0.704 18.277 19.000 -0.031 0.000 0.814 136 A HN 0.472 nan 8.150 nan 0.000 0.446 137 K N -0.447 119.967 120.400 0.023 0.000 2.057 137 K HA -0.027 4.292 4.320 -0.003 0.000 0.206 137 K C 2.123 178.742 176.600 0.031 0.000 1.050 137 K CA 1.142 57.453 56.287 0.041 0.000 0.935 137 K CB -0.339 32.188 32.500 0.045 0.000 0.715 137 K HN 0.352 nan 8.250 nan 0.000 0.439 138 A N 0.782 123.616 122.820 0.022 0.000 2.019 138 A HA -0.082 4.236 4.320 -0.003 0.000 0.219 138 A C 2.159 179.754 177.584 0.018 0.000 1.164 138 A CA 1.771 53.820 52.037 0.020 0.000 0.644 138 A CB -0.604 18.407 19.000 0.017 0.000 0.805 138 A HN 0.469 nan 8.150 nan 0.000 0.449 139 A N -2.139 120.690 122.820 0.016 0.000 2.169 139 A HA 0.402 4.720 4.320 -0.003 0.000 0.212 139 A C 1.812 179.411 177.584 0.025 0.000 1.153 139 A CA 1.300 53.347 52.037 0.015 0.000 0.756 139 A CB -0.679 18.326 19.000 0.007 0.000 0.813 139 A HN 1.840 nan 8.150 nan 0.000 0.471 140 G N -2.213 106.606 108.800 0.032 0.000 2.179 140 G HA2 -0.145 3.813 3.960 -0.003 0.000 0.220 140 G HA3 -0.145 3.813 3.960 -0.003 0.000 0.220 140 G C -0.085 174.848 174.900 0.056 0.000 0.990 140 G CA 0.129 45.252 45.100 0.039 0.000 0.646 140 G HN 0.322 nan 8.290 nan 0.000 0.517 141 L N 1.227 122.492 121.223 0.070 0.000 2.421 141 L HA 0.789 5.127 4.340 -0.003 0.000 0.263 141 L C 1.144 178.091 176.870 0.128 0.000 1.122 141 L CA 0.382 55.287 54.840 0.110 0.000 0.804 141 L CB 1.071 43.206 42.059 0.127 0.000 1.150 141 L HN 0.463 nan 8.230 nan 0.000 0.457 142 A N 0.461 123.380 122.820 0.166 0.000 2.351 142 A HA 0.645 4.963 4.320 -0.003 0.000 0.257 142 A C -0.090 177.614 177.584 0.200 0.000 1.087 142 A CA -0.005 52.113 52.037 0.136 0.000 0.798 142 A CB 0.124 19.175 19.000 0.084 0.000 1.033 142 A HN 0.739 nan 8.150 nan 0.000 0.488 143 T N -1.203 113.444 114.554 0.155 0.000 2.893 143 T HA 0.739 5.087 4.350 -0.003 0.000 0.293 143 T C -0.258 174.529 174.700 0.144 0.000 1.027 143 T CA -0.034 62.202 62.100 0.226 0.000 0.988 143 T CB 1.789 70.794 68.868 0.230 0.000 1.043 143 T HN 1.504 nan 8.240 nan 0.000 0.461 144 G N 0.976 109.866 108.800 0.150 0.000 2.620 144 G HA2 0.581 4.539 3.960 -0.003 0.000 0.301 144 G HA3 0.581 4.539 3.960 -0.003 0.000 0.301 144 G C -1.592 173.362 174.900 0.090 0.000 1.347 144 G CA -0.833 44.304 45.100 0.062 0.000 0.971 144 G HN 0.800 nan 8.290 nan 0.000 0.488 145 N N 0.967 119.714 118.700 0.078 0.000 2.549 145 N HA 0.484 5.222 4.740 -0.003 0.000 0.281 145 N C -1.257 174.289 175.510 0.060 0.000 1.084 145 N CA -0.277 52.829 53.050 0.094 0.000 0.862 145 N CB 1.938 40.498 38.487 0.120 0.000 1.333 145 N HN 0.276 nan 8.380 nan 0.000 0.523 146 V N 1.339 121.278 119.914 0.041 0.000 2.769 146 V HA 0.844 4.962 4.120 -0.003 0.000 0.312 146 V C -0.111 176.008 176.094 0.042 0.000 1.061 146 V CA -0.617 61.705 62.300 0.037 0.000 0.931 146 V CB 1.655 33.479 31.823 0.002 0.000 1.010 146 V HN 0.717 nan 8.190 nan 0.000 0.433 147 S N 1.149 116.881 115.700 0.054 0.000 2.595 147 S HA 0.399 4.867 4.470 -0.003 0.000 0.270 147 S C 0.362 174.999 174.600 0.063 0.000 1.145 147 S CA 0.247 58.479 58.200 0.054 0.000 0.825 147 S CB 2.010 65.251 63.200 0.069 0.000 1.107 147 S HN 1.067 nan 8.310 nan 0.000 0.461 148 T N 0.205 114.792 114.554 0.055 0.000 3.086 148 T HA 0.614 4.962 4.350 -0.003 0.000 0.250 148 T C 0.780 175.532 174.700 0.087 0.000 1.074 148 T CA 0.461 62.596 62.100 0.057 0.000 0.988 148 T CB 0.050 68.933 68.868 0.025 0.000 0.988 148 T HN 0.915 nan 8.240 nan 0.000 0.530 149 A N 2.113 124.997 122.820 0.108 0.000 2.274 149 A HA 0.590 4.908 4.320 -0.003 0.000 0.297 149 A C 0.334 177.973 177.584 0.091 0.000 1.191 149 A CA -0.954 51.162 52.037 0.131 0.000 0.889 149 A CB 0.432 19.546 19.000 0.191 0.000 1.294 149 A HN 0.617 nan 8.150 nan 0.000 0.506 150 E N -0.038 120.213 120.200 0.085 0.000 2.360 150 E HA 0.176 4.524 4.350 -0.003 0.000 0.269 150 E C -0.106 176.507 176.600 0.020 0.000 1.022 150 E CA -0.430 56.007 56.400 0.063 0.000 0.887 150 E CB 0.500 30.256 29.700 0.094 0.000 0.990 150 E HN 0.519 nan 8.360 nan 0.000 0.426 151 L N 1.664 122.896 121.223 0.016 0.000 2.349 151 L HA -0.229 4.109 4.340 -0.003 0.000 0.220 151 L C 1.915 178.715 176.870 -0.117 0.000 1.130 151 L CA 1.147 55.981 54.840 -0.010 0.000 0.791 151 L CB -0.372 41.712 42.059 0.042 0.000 0.918 151 L HN 0.561 nan 8.230 nan 0.000 0.444 152 Q N -0.901 118.734 119.800 -0.275 0.000 2.432 152 Q HA -0.005 4.333 4.340 -0.003 0.000 0.205 152 Q C 0.471 176.117 176.000 -0.591 0.000 0.945 152 Q CA 0.178 55.612 55.803 -0.614 0.000 0.924 152 Q CB -0.136 27.836 28.738 -1.277 0.000 1.016 152 Q HN 0.284 nan 8.270 nan 0.000 0.503 153 D N -0.609 119.637 120.400 -0.257 0.000 2.378 153 D HA 0.096 4.735 4.640 -0.003 0.000 0.238 153 D C 0.974 177.260 176.300 -0.023 0.000 1.180 153 D CA 0.595 54.583 54.000 -0.021 0.000 0.895 153 D CB 0.797 41.667 40.800 0.117 0.000 1.192 153 D HN 0.122 nan 8.370 nan 0.000 0.438 154 A N 1.902 124.744 122.820 0.038 0.000 1.884 154 A HA -0.250 4.068 4.320 -0.003 0.000 0.219 154 A C 2.135 179.706 177.584 -0.021 0.000 1.197 154 A CA 2.667 54.703 52.037 -0.002 0.000 0.637 154 A CB -1.178 17.839 19.000 0.028 0.000 0.827 154 A HN 0.723 nan 8.150 nan 0.000 0.450 155 T N 0.296 114.879 114.554 0.048 0.000 2.684 155 T HA -0.097 4.251 4.350 -0.003 0.000 0.267 155 T C -0.244 174.508 174.700 0.086 0.000 1.036 155 T CA 1.779 63.938 62.100 0.099 0.000 1.148 155 T CB -1.110 67.874 68.868 0.195 0.000 0.863 155 T HN 0.566 nan 8.240 nan 0.000 0.436 156 P HA 0.288 nan 4.420 nan 0.000 0.228 156 P C 1.501 178.796 177.300 -0.007 0.000 1.166 156 P CA 0.825 63.958 63.100 0.056 0.000 0.812 156 P CB -0.126 31.607 31.700 0.054 0.000 0.857 157 A N 1.499 124.285 122.820 -0.058 0.000 1.917 157 A HA -0.150 4.169 4.320 -0.003 0.000 0.219 157 A C 2.449 179.952 177.584 -0.135 0.000 1.182 157 A CA 2.362 54.333 52.037 -0.109 0.000 0.633 157 A CB -1.677 17.239 19.000 -0.139 0.000 0.819 157 A HN 0.208 nan 8.150 nan 0.000 0.448 158 A N -0.829 121.901 122.820 -0.150 0.000 2.131 158 A HA -0.015 4.303 4.320 -0.003 0.000 0.220 158 A C 2.001 179.463 177.584 -0.204 0.000 1.158 158 A CA 1.475 53.379 52.037 -0.221 0.000 0.665 158 A CB -0.516 18.307 19.000 -0.295 0.000 0.795 158 A HN 0.510 nan 8.150 nan 0.000 0.460 159 L N -1.030 120.133 121.223 -0.100 0.000 2.375 159 L HA 0.003 4.341 4.340 -0.003 0.000 0.215 159 L C 1.602 178.432 176.870 -0.067 0.000 1.108 159 L CA 0.877 55.695 54.840 -0.038 0.000 0.830 159 L CB 0.369 42.484 42.059 0.093 0.000 0.959 159 L HN 0.405 nan 8.230 nan 0.000 0.457 160 V N -5.396 114.456 119.914 -0.103 0.000 3.337 160 V HA 0.601 4.719 4.120 -0.003 0.000 0.307 160 V C 0.263 176.273 176.094 -0.139 0.000 1.505 160 V CA -0.129 62.121 62.300 -0.082 0.000 1.072 160 V CB 0.071 31.886 31.823 -0.012 0.000 0.929 160 V HN 0.057 nan 8.190 nan 0.000 0.455 161 A N 0.082 122.738 122.820 -0.274 0.000 2.454 161 A HA 0.891 5.209 4.320 -0.003 0.000 0.302 161 A C -1.032 176.271 177.584 -0.469 0.000 1.079 161 A CA -0.509 51.388 52.037 -0.234 0.000 0.731 161 A CB 1.274 20.189 19.000 -0.141 0.000 1.299 161 A HN 0.527 nan 8.150 nan 0.000 0.413 162 H N 1.136 120.183 119.070 -0.038 0.000 3.092 162 H HA 0.492 5.046 4.556 -0.003 0.000 0.308 162 H C -1.091 174.223 175.328 -0.023 0.000 1.047 162 H CA -0.328 55.699 56.048 -0.035 0.000 1.466 162 H CB 1.189 30.937 29.762 -0.024 0.000 1.597 162 H HN 0.676 nan 8.280 nan 0.000 0.512 163 V N -0.175 119.765 119.914 0.043 0.000 3.007 163 V HA 0.334 4.452 4.120 -0.003 0.000 0.311 163 V C 1.273 177.388 176.094 0.037 0.000 1.120 163 V CA -0.836 61.488 62.300 0.040 0.000 0.980 163 V CB 1.772 33.606 31.823 0.018 0.000 1.033 163 V HN 0.695 nan 8.190 nan 0.000 0.429 164 T N -1.524 113.073 114.554 0.072 0.000 3.035 164 T HA 0.082 4.430 4.350 -0.003 0.000 0.268 164 T C 0.788 175.558 174.700 0.117 0.000 1.109 164 T CA 1.144 63.323 62.100 0.131 0.000 1.119 164 T CB -0.091 68.869 68.868 0.154 0.000 0.900 164 T HN 1.120 nan 8.240 nan 0.000 0.503 165 S N 0.370 116.106 115.700 0.061 0.000 2.548 165 S HA 0.457 4.925 4.470 -0.003 0.000 0.276 165 S C 0.769 175.389 174.600 0.034 0.000 1.129 165 S CA -1.066 57.165 58.200 0.052 0.000 0.931 165 S CB 1.636 64.877 63.200 0.068 0.000 1.068 165 S HN 0.465 nan 8.310 nan 0.000 0.480 166 R N 3.206 123.722 120.500 0.027 0.000 2.237 166 R HA 0.125 4.463 4.340 -0.003 0.000 0.219 166 R C 1.125 177.527 176.300 0.170 0.000 1.080 166 R CA 1.125 57.262 56.100 0.061 0.000 0.995 166 R CB -0.357 29.972 30.300 0.049 0.000 0.875 166 R HN 0.492 nan 8.270 nan 0.000 0.462 167 K N 0.373 120.842 120.400 0.116 0.000 2.504 167 K HA 0.055 4.373 4.320 -0.003 0.000 0.195 167 K C 0.006 176.691 176.600 0.143 0.000 1.036 167 K CA 0.419 56.759 56.287 0.088 0.000 0.984 167 K CB 0.123 32.615 32.500 -0.012 0.000 0.788 167 K HN 0.156 nan 8.250 nan 0.000 0.488 168 c N 2.600 121.290 118.600 0.150 0.000 3.424 168 c HA 0.110 4.678 4.570 -0.003 0.000 0.577 168 c C 1.358 175.555 174.090 0.177 0.000 1.086 168 c CA -0.863 55.538 56.329 0.119 0.000 1.153 168 c CB -2.364 40.183 42.510 0.061 0.000 1.411 168 c HN 0.340 nan 8.230 nan 0.000 0.636 169 Y N 1.857 122.132 120.300 -0.041 0.000 2.036 169 Y HA 0.065 4.614 4.550 -0.003 0.000 0.273 169 Y C 1.930 177.775 175.900 -0.090 0.000 1.135 169 Y CA 1.899 59.963 58.100 -0.059 0.000 1.106 169 Y CB -0.874 37.557 38.460 -0.048 0.000 0.976 169 Y HN 0.509 nan 8.280 nan 0.000 0.483 170 G N -3.027 105.835 108.800 0.104 0.000 3.140 170 G HA2 0.381 4.339 3.960 -0.003 0.000 0.271 170 G HA3 0.381 4.339 3.960 -0.003 0.000 0.271 170 G C -2.120 172.780 174.900 0.001 0.000 1.370 170 G CA -1.111 43.984 45.100 -0.009 0.000 1.014 170 G HN -0.130 nan 8.290 nan 0.000 0.541 171 P HA -0.239 nan 4.420 nan 0.000 0.219 171 P C 2.369 179.670 177.300 0.002 0.000 1.161 171 P CA 3.035 66.131 63.100 -0.005 0.000 0.909 171 P CB 0.092 31.788 31.700 -0.007 0.000 0.793 172 S N -0.928 114.772 115.700 0.000 0.000 2.368 172 S HA -0.140 4.328 4.470 -0.003 0.000 0.225 172 S C 2.121 176.719 174.600 -0.003 0.000 1.030 172 S CA 1.300 59.499 58.200 -0.002 0.000 0.999 172 S CB -1.524 61.673 63.200 -0.006 0.000 0.844 172 S HN 0.156 nan 8.310 nan 0.000 0.459 173 A N 1.870 124.690 122.820 -0.000 0.000 1.898 173 A HA 0.012 4.330 4.320 -0.003 0.000 0.216 173 A C 2.419 180.009 177.584 0.010 0.000 1.181 173 A CA 1.885 53.919 52.037 -0.003 0.000 0.620 173 A CB -1.591 17.405 19.000 -0.006 0.000 0.819 173 A HN 0.547 nan 8.150 nan 0.000 0.442 174 T N 0.280 114.846 114.554 0.019 0.000 2.720 174 T HA -0.129 4.220 4.350 -0.003 0.000 0.268 174 T C 2.207 176.916 174.700 0.014 0.000 1.037 174 T CA 1.730 63.843 62.100 0.020 0.000 1.144 174 T CB -0.374 68.504 68.868 0.018 0.000 0.864 174 T HN 0.463 nan 8.240 nan 0.000 0.444 175 S N 1.441 117.146 115.700 0.009 0.000 2.383 175 S HA -0.167 4.301 4.470 -0.003 0.000 0.229 175 S C 2.128 176.731 174.600 0.005 0.000 1.030 175 S CA 1.588 59.792 58.200 0.006 0.000 1.002 175 S CB -0.275 62.927 63.200 0.004 0.000 0.829 175 S HN 0.848 nan 8.310 nan 0.000 0.467 176 E N -0.455 119.746 120.200 0.003 0.000 2.389 176 E HA 0.118 4.466 4.350 -0.003 0.000 0.199 176 E C 1.440 178.042 176.600 0.003 0.000 0.978 176 E CA 0.146 56.547 56.400 0.000 0.000 0.912 176 E CB 0.119 29.816 29.700 -0.005 0.000 0.907 176 E HN 0.130 nan 8.360 nan 0.000 0.494 177 K N 0.273 120.677 120.400 0.008 0.000 2.313 177 K HA 0.198 4.516 4.320 -0.003 0.000 0.197 177 K C 0.369 176.983 176.600 0.024 0.000 1.061 177 K CA 0.369 56.664 56.287 0.013 0.000 0.980 177 K CB 0.713 33.221 32.500 0.014 0.000 0.888 177 K HN 0.092 nan 8.250 nan 0.000 0.502 178 c N 2.550 121.164 118.600 0.024 0.000 3.414 178 c HA 0.309 4.878 4.570 -0.003 0.000 0.208 178 c C -1.804 172.300 174.090 0.023 0.000 1.422 178 c CA -1.230 55.117 56.329 0.030 0.000 1.437 178 c CB 0.602 43.133 42.510 0.036 0.000 1.850 178 c HN 0.157 nan 8.230 nan 0.000 0.481 179 P HA -0.118 nan 4.420 nan 0.000 0.216 179 P C 1.678 178.987 177.300 0.014 0.000 1.150 179 P CA 1.748 64.855 63.100 0.013 0.000 0.843 179 P CB 0.162 31.868 31.700 0.009 0.000 0.787 180 G N -1.554 107.257 108.800 0.018 0.000 2.650 180 G HA2 -0.152 3.807 3.960 -0.003 0.000 0.214 180 G HA3 -0.152 3.807 3.960 -0.003 0.000 0.214 180 G C 1.188 176.100 174.900 0.020 0.000 1.136 180 G CA 0.355 45.465 45.100 0.017 0.000 0.789 180 G HN 0.326 nan 8.290 nan 0.000 0.536 181 N N -0.034 118.680 118.700 0.024 0.000 2.282 181 N HA 0.302 5.041 4.740 -0.003 0.000 0.185 181 N C 1.066 176.589 175.510 0.021 0.000 1.099 181 N CA 0.002 53.068 53.050 0.026 0.000 0.878 181 N CB 0.459 38.966 38.487 0.033 0.000 0.993 181 N HN 0.250 nan 8.380 nan 0.000 0.481 182 A N 0.784 123.614 122.820 0.018 0.000 2.565 182 A HA -0.020 4.298 4.320 -0.003 0.000 0.237 182 A C 1.174 178.767 177.584 0.015 0.000 1.053 182 A CA -0.116 51.930 52.037 0.015 0.000 0.755 182 A CB 0.150 19.157 19.000 0.012 0.000 0.980 182 A HN 0.202 nan 8.150 nan 0.000 0.506 183 L N 2.104 123.337 121.223 0.016 0.000 2.056 183 L HA -0.107 4.231 4.340 -0.003 0.000 0.207 183 L C 2.256 179.134 176.870 0.013 0.000 1.078 183 L CA 2.512 57.363 54.840 0.020 0.000 0.749 183 L CB -0.880 41.196 42.059 0.028 0.000 0.901 183 L HN 0.863 nan 8.230 nan 0.000 0.433 184 E N -0.597 119.609 120.200 0.011 0.000 2.153 184 E HA -0.221 4.127 4.350 -0.003 0.000 0.194 184 E C 1.646 178.249 176.600 0.004 0.000 0.988 184 E CA 1.196 57.600 56.400 0.006 0.000 0.811 184 E CB -0.295 29.408 29.700 0.005 0.000 0.746 184 E HN 0.256 nan 8.360 nan 0.000 0.466 185 K N -0.363 120.040 120.400 0.005 0.000 2.504 185 K HA 0.205 4.524 4.320 -0.003 0.000 0.199 185 K C 0.708 177.310 176.600 0.004 0.000 1.028 185 K CA 0.520 56.809 56.287 0.004 0.000 1.164 185 K CB 0.294 32.797 32.500 0.005 0.000 0.877 185 K HN 0.277 nan 8.250 nan 0.000 0.508 186 G N -0.113 108.689 108.800 0.004 0.000 2.148 186 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.254 186 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.254 186 G C 0.444 175.347 174.900 0.006 0.000 0.981 186 G CA -0.038 45.064 45.100 0.004 0.000 0.670 186 G HN 0.531 nan 8.290 nan 0.000 0.528 187 G N -1.098 107.708 108.800 0.010 0.000 2.535 187 G HA2 0.549 4.507 3.960 -0.003 0.000 0.303 187 G HA3 0.549 4.507 3.960 -0.003 0.000 0.303 187 G C 0.852 175.763 174.900 0.018 0.000 1.237 187 G CA 0.108 45.216 45.100 0.013 0.000 0.986 187 G HN 0.268 nan 8.290 nan 0.000 0.494 188 K N -0.624 119.788 120.400 0.021 0.000 2.360 188 K HA 0.204 4.522 4.320 -0.003 0.000 0.201 188 K C 1.197 177.818 176.600 0.036 0.000 1.046 188 K CA 1.035 57.340 56.287 0.030 0.000 0.945 188 K CB -0.142 32.380 32.500 0.037 0.000 0.750 188 K HN 0.971 nan 8.250 nan 0.000 0.464 189 G N 0.250 109.067 108.800 0.028 0.000 2.479 189 G HA2 -0.170 3.789 3.960 -0.003 0.000 0.686 189 G HA3 -0.170 3.789 3.960 -0.003 0.000 0.686 189 G C -0.464 174.441 174.900 0.008 0.000 1.295 189 G CA -0.508 44.604 45.100 0.020 0.000 0.922 189 G HN 0.187 nan 8.290 nan 0.000 0.582 190 S N -0.701 114.994 115.700 -0.008 0.000 2.596 190 S HA 0.487 4.955 4.470 -0.003 0.000 0.260 190 S C 1.908 176.478 174.600 -0.051 0.000 1.336 190 S CA 0.139 58.328 58.200 -0.020 0.000 0.993 190 S CB 0.776 63.960 63.200 -0.027 0.000 0.923 190 S HN 0.977 nan 8.310 nan 0.000 0.567 191 I N 1.047 121.580 120.570 -0.062 0.000 2.145 191 I HA -0.262 3.906 4.170 -0.003 0.000 0.244 191 I C 2.698 178.718 176.117 -0.161 0.000 1.075 191 I CA 1.990 63.223 61.300 -0.112 0.000 1.332 191 I CB -1.117 36.790 38.000 -0.156 0.000 1.033 191 I HN 0.759 nan 8.210 nan 0.000 0.410 192 T N -0.169 114.252 114.554 -0.221 0.000 2.737 192 T HA -0.177 4.172 4.350 -0.003 0.000 0.265 192 T C 1.745 176.268 174.700 -0.295 0.000 1.038 192 T CA 1.381 63.268 62.100 -0.354 0.000 1.144 192 T CB -0.286 68.255 68.868 -0.544 0.000 0.866 192 T HN 0.416 nan 8.240 nan 0.000 0.434 193 E N 1.037 121.115 120.200 -0.203 0.000 2.110 193 E HA -0.143 4.205 4.350 -0.003 0.000 0.193 193 E C 2.491 179.047 176.600 -0.074 0.000 0.988 193 E CA 0.920 57.243 56.400 -0.129 0.000 0.804 193 E CB -0.103 29.561 29.700 -0.060 0.000 0.745 193 E HN 0.550 nan 8.360 nan 0.000 0.458 194 Q N 0.340 120.105 119.800 -0.058 0.000 2.172 194 Q HA -0.086 4.252 4.340 -0.003 0.000 0.200 194 Q C 2.359 178.347 176.000 -0.019 0.000 0.964 194 Q CA 0.563 56.358 55.803 -0.014 0.000 0.855 194 Q CB -0.004 28.736 28.738 0.003 0.000 0.918 194 Q HN 0.329 nan 8.270 nan 0.000 0.444 195 L N 0.288 121.473 121.223 -0.065 0.000 2.027 195 L HA -0.203 4.135 4.340 -0.003 0.000 0.206 195 L C 1.924 178.786 176.870 -0.013 0.000 1.074 195 L CA 0.874 55.689 54.840 -0.042 0.000 0.745 195 L CB -0.163 41.852 42.059 -0.074 0.000 0.898 195 L HN 0.201 nan 8.230 nan 0.000 0.433 196 L N 0.718 121.890 121.223 -0.085 0.000 2.043 196 L HA -0.256 4.083 4.340 -0.003 0.000 0.212 196 L C 2.401 179.310 176.870 0.065 0.000 1.075 196 L CA 1.645 56.427 54.840 -0.098 0.000 0.752 196 L CB -1.699 40.239 42.059 -0.201 0.000 0.891 196 L HN 0.442 nan 8.230 nan 0.000 0.432 197 N N -0.482 118.245 118.700 0.046 0.000 2.216 197 N HA -0.051 4.687 4.740 -0.003 0.000 0.183 197 N C 1.848 177.417 175.510 0.099 0.000 1.017 197 N CA 1.247 54.348 53.050 0.084 0.000 0.861 197 N CB -0.195 38.339 38.487 0.078 0.000 0.986 197 N HN 0.315 nan 8.380 nan 0.000 0.428 198 A N 1.045 123.918 122.820 0.090 0.000 1.978 198 A HA -0.124 4.195 4.320 -0.003 0.000 0.220 198 A C 1.052 178.701 177.584 0.108 0.000 1.170 198 A CA 0.754 52.845 52.037 0.090 0.000 0.636 198 A CB -0.548 18.497 19.000 0.074 0.000 0.810 198 A HN 0.409 nan 8.150 nan 0.000 0.448 199 R N -1.534 119.068 120.500 0.171 0.000 3.059 199 R HA -0.161 4.177 4.340 -0.003 0.000 0.251 199 R C 0.065 176.422 176.300 0.095 0.000 0.886 199 R CA 0.141 56.341 56.100 0.167 0.000 0.634 199 R CB -1.868 28.457 30.300 0.043 0.000 1.282 199 R HN 0.846 nan 8.270 nan 0.000 0.487 200 A N 1.937 124.837 122.820 0.134 0.000 2.366 200 A HA 0.186 4.504 4.320 -0.003 0.000 0.249 200 A C 0.709 178.332 177.584 0.066 0.000 1.084 200 A CA 0.191 52.289 52.037 0.102 0.000 0.794 200 A CB 0.380 19.452 19.000 0.121 0.000 1.034 200 A HN 0.645 nan 8.150 nan 0.000 0.491 201 D N -0.630 119.793 120.400 0.039 0.000 2.123 201 D HA 0.077 4.715 4.640 -0.003 0.000 0.200 201 D C 0.007 176.309 176.300 0.004 0.000 0.976 201 D CA 1.327 55.325 54.000 -0.004 0.000 0.831 201 D CB -0.018 40.773 40.800 -0.015 0.000 0.974 201 D HN 0.198 nan 8.370 nan 0.000 0.469 202 V N 0.406 120.331 119.914 0.019 0.000 2.483 202 V HA 0.438 4.557 4.120 -0.003 0.000 0.297 202 V C -0.486 175.635 176.094 0.046 0.000 1.027 202 V CA -0.572 61.738 62.300 0.016 0.000 0.855 202 V CB 2.014 33.817 31.823 -0.033 0.000 0.995 202 V HN -0.053 nan 8.190 nan 0.000 0.424 203 T N 6.696 121.282 114.554 0.054 0.000 2.949 203 T HA 0.676 5.024 4.350 -0.003 0.000 0.300 203 T C -0.747 173.968 174.700 0.026 0.000 0.988 203 T CA -0.321 61.811 62.100 0.053 0.000 0.993 203 T CB 0.860 69.768 68.868 0.067 0.000 0.984 203 T HN 0.375 nan 8.240 nan 0.000 0.442 204 L N 2.344 123.602 121.223 0.058 0.000 2.381 204 L HA 0.969 5.307 4.340 -0.003 0.000 0.268 204 L C 0.573 177.527 176.870 0.140 0.000 0.997 204 L CA -0.731 54.186 54.840 0.129 0.000 0.818 204 L CB 2.211 44.427 42.059 0.261 0.000 1.310 204 L HN 0.893 nan 8.230 nan 0.000 0.416 205 G N 0.711 109.611 108.800 0.165 0.000 2.344 205 G HA2 0.432 4.390 3.960 -0.003 0.000 0.282 205 G HA3 0.432 4.390 3.960 -0.003 0.000 0.282 205 G C -0.934 174.029 174.900 0.105 0.000 1.281 205 G CA -0.079 45.116 45.100 0.159 0.000 0.877 205 G HN 0.850 nan 8.290 nan 0.000 0.494 206 G N -2.096 106.752 108.800 0.081 0.000 2.782 206 G HA2 0.648 4.606 3.960 -0.003 0.000 0.201 206 G HA3 0.648 4.606 3.960 -0.003 0.000 0.201 206 G C 1.097 176.014 174.900 0.028 0.000 1.374 206 G CA 0.648 45.777 45.100 0.049 0.000 1.039 206 G HN 2.431 nan 8.290 nan 0.000 0.576 207 G N -1.984 106.846 108.800 0.051 0.000 2.142 207 G HA2 0.147 4.106 3.960 -0.003 0.000 0.225 207 G HA3 0.147 4.106 3.960 -0.003 0.000 0.225 207 G C 1.097 176.086 174.900 0.149 0.000 1.015 207 G CA 1.016 46.176 45.100 0.100 0.000 0.716 207 G HN 1.555 nan 8.290 nan 0.000 0.508 208 A N -0.205 122.644 122.820 0.048 0.000 1.972 208 A HA 0.110 4.428 4.320 -0.003 0.000 0.219 208 A C 2.231 179.900 177.584 0.142 0.000 1.169 208 A CA 2.371 54.417 52.037 0.016 0.000 0.635 208 A CB -0.325 18.624 19.000 -0.086 0.000 0.810 208 A HN 0.723 nan 8.150 nan 0.000 0.446 209 K N -0.291 120.174 120.400 0.110 0.000 2.071 209 K HA -0.189 4.130 4.320 -0.003 0.000 0.217 209 K C 1.911 178.586 176.600 0.125 0.000 1.054 209 K CA 2.602 58.949 56.287 0.100 0.000 0.937 209 K CB -0.973 31.577 32.500 0.084 0.000 0.719 209 K HN 0.438 nan 8.250 nan 0.000 0.454 210 T N 0.001 114.647 114.554 0.153 0.000 2.915 210 T HA -0.071 4.278 4.350 -0.003 0.000 0.269 210 T C 1.305 176.013 174.700 0.014 0.000 1.071 210 T CA 1.155 63.300 62.100 0.075 0.000 1.132 210 T CB -0.329 68.564 68.868 0.040 0.000 0.878 210 T HN 0.130 nan 8.240 nan 0.000 0.479 211 F N 1.405 121.331 119.950 -0.040 0.000 2.641 211 F HA 0.167 4.692 4.527 -0.003 0.000 0.298 211 F C 2.257 178.028 175.800 -0.047 0.000 1.146 211 F CA 0.057 58.018 58.000 -0.065 0.000 1.464 211 F CB -0.395 38.546 39.000 -0.098 0.000 1.101 211 F HN 0.140 nan 8.300 nan 0.000 0.585 212 A N -0.874 122.023 122.820 0.129 0.000 2.238 212 A HA 0.015 4.333 4.320 -0.003 0.000 0.208 212 A C 1.070 178.676 177.584 0.037 0.000 1.177 212 A CA 0.123 52.202 52.037 0.070 0.000 0.804 212 A CB -0.473 18.560 19.000 0.054 0.000 0.823 212 A HN 0.279 nan 8.150 nan 0.000 0.482 213 E N 0.263 120.473 120.200 0.016 0.000 2.369 213 E HA 0.364 4.713 4.350 -0.003 0.000 0.255 213 E C -0.243 176.359 176.600 0.003 0.000 1.172 213 E CA 0.160 56.560 56.400 0.001 0.000 0.932 213 E CB 0.635 30.325 29.700 -0.018 0.000 1.040 213 E HN 0.370 nan 8.360 nan 0.000 0.454 214 T N -1.676 112.883 114.554 0.009 0.000 2.824 214 T HA 0.612 4.961 4.350 -0.003 0.000 0.282 214 T C -0.177 174.539 174.700 0.026 0.000 0.993 214 T CA -1.091 61.023 62.100 0.023 0.000 0.967 214 T CB 1.589 70.474 68.868 0.029 0.000 0.960 214 T HN 0.521 nan 8.240 nan 0.000 0.441 215 A N 2.502 125.350 122.820 0.047 0.000 2.520 215 A HA 0.440 4.758 4.320 -0.003 0.000 0.235 215 A C 1.501 179.111 177.584 0.043 0.000 1.065 215 A CA 0.196 52.266 52.037 0.055 0.000 0.764 215 A CB -0.190 18.876 19.000 0.109 0.000 1.002 215 A HN 1.251 nan 8.150 nan 0.000 0.502 216 T N -1.479 113.094 114.554 0.031 0.000 3.069 216 T HA 0.573 4.922 4.350 -0.003 0.000 0.252 216 T C 0.400 175.111 174.700 0.018 0.000 1.053 216 T CA 0.715 62.828 62.100 0.021 0.000 0.964 216 T CB -0.273 68.603 68.868 0.014 0.000 1.005 216 T HN 1.912 nan 8.240 nan 0.000 0.532 217 A N -0.470 122.366 122.820 0.026 0.000 2.493 217 A HA 0.811 5.129 4.320 -0.003 0.000 0.300 217 A C 0.315 177.911 177.584 0.020 0.000 1.152 217 A CA -0.222 51.823 52.037 0.013 0.000 0.643 217 A CB 0.488 19.494 19.000 0.009 0.000 1.316 217 A HN 1.539 nan 8.150 nan 0.000 0.469 218 G N -0.678 108.115 108.800 -0.012 0.000 2.828 218 G HA2 0.000 3.959 3.960 -0.003 0.000 0.463 218 G HA3 0.000 3.959 3.960 -0.003 0.000 0.463 218 G C 0.576 175.394 174.900 -0.137 0.000 1.394 218 G CA 1.075 46.150 45.100 -0.042 0.000 0.862 218 G HN 1.648 nan 8.290 nan 0.000 0.540 219 E N -0.838 119.158 120.200 -0.341 0.000 2.086 219 E HA -0.160 4.188 4.350 -0.003 0.000 0.200 219 E C 1.223 177.425 176.600 -0.663 0.000 1.012 219 E CA 2.169 58.144 56.400 -0.709 0.000 0.812 219 E CB -0.100 28.745 29.700 -1.426 0.000 0.743 219 E HN 0.562 nan 8.360 nan 0.000 0.453 220 W N 2.375 123.679 121.300 0.008 0.000 3.213 220 W HA 0.188 4.848 4.660 -0.001 0.000 0.430 220 W C 0.436 176.957 176.519 0.003 0.000 0.975 220 W CA -0.588 56.762 57.345 0.008 0.000 2.015 220 W CB -0.788 28.679 29.460 0.013 0.000 1.047 220 W HN 0.278 nan 8.180 nan 0.000 0.797 221 Q N 0.075 119.928 119.800 0.088 0.000 2.469 221 Q HA 0.133 4.471 4.340 -0.003 0.000 0.279 221 Q C 1.610 177.653 176.000 0.071 0.000 1.097 221 Q CA 1.792 57.634 55.803 0.064 0.000 0.951 221 Q CB 0.476 29.221 28.738 0.012 0.000 1.297 221 Q HN 0.473 nan 8.270 nan 0.000 0.465 222 G N 2.008 110.841 108.800 0.055 0.000 2.225 222 G HA2 -0.336 3.623 3.960 -0.003 0.000 0.272 222 G HA3 -0.336 3.623 3.960 -0.003 0.000 0.272 222 G C -0.287 174.651 174.900 0.063 0.000 0.996 222 G CA 1.112 46.240 45.100 0.048 0.000 0.710 222 G HN 0.525 nan 8.290 nan 0.000 0.522 223 K N 0.442 120.897 120.400 0.093 0.000 2.203 223 K HA 0.557 4.875 4.320 -0.003 0.000 0.251 223 K C 0.911 177.554 176.600 0.072 0.000 0.944 223 K CA -0.101 56.244 56.287 0.097 0.000 0.829 223 K CB 1.267 33.860 32.500 0.156 0.000 1.125 223 K HN 0.232 nan 8.250 nan 0.000 0.430 224 T N -0.841 113.745 114.554 0.053 0.000 2.856 224 T HA 0.106 4.454 4.350 -0.003 0.000 0.306 224 T C 1.453 176.169 174.700 0.028 0.000 1.062 224 T CA -0.390 61.733 62.100 0.039 0.000 1.083 224 T CB 0.325 69.218 68.868 0.042 0.000 0.984 224 T HN 0.470 nan 8.240 nan 0.000 0.542 225 L N -0.088 121.137 121.223 0.004 0.000 2.275 225 L HA 0.021 4.359 4.340 -0.003 0.000 0.215 225 L C 2.955 179.876 176.870 0.084 0.000 1.119 225 L CA 0.862 55.676 54.840 -0.043 0.000 0.790 225 L CB -0.668 41.254 42.059 -0.229 0.000 0.919 225 L HN 0.644 nan 8.230 nan 0.000 0.443 226 R N 1.020 121.610 120.500 0.149 0.000 2.066 226 R HA -0.150 4.188 4.340 -0.003 0.000 0.232 226 R C 2.038 178.343 176.300 0.008 0.000 1.131 226 R CA 1.614 57.775 56.100 0.102 0.000 0.955 226 R CB -0.294 30.041 30.300 0.058 0.000 0.851 226 R HN 0.380 nan 8.270 nan 0.000 0.432 227 E N 0.029 120.235 120.200 0.009 0.000 2.077 227 E HA -0.262 4.086 4.350 -0.003 0.000 0.193 227 E C 1.964 178.533 176.600 -0.052 0.000 0.989 227 E CA 1.359 57.760 56.400 0.001 0.000 0.800 227 E CB -0.182 29.540 29.700 0.037 0.000 0.746 227 E HN 0.519 nan 8.360 nan 0.000 0.452 228 Q N 0.686 120.419 119.800 -0.111 0.000 2.124 228 Q HA -0.184 4.154 4.340 -0.003 0.000 0.202 228 Q C 2.089 177.867 176.000 -0.370 0.000 0.977 228 Q CA 1.392 56.969 55.803 -0.376 0.000 0.850 228 Q CB -0.078 28.425 28.738 -0.391 0.000 0.901 228 Q HN 0.236 nan 8.270 nan 0.000 0.429 229 A N 0.511 123.212 122.820 -0.199 0.000 1.873 229 A HA -0.226 4.092 4.320 -0.003 0.000 0.215 229 A C 1.935 179.518 177.584 -0.001 0.000 1.186 229 A CA 1.557 53.495 52.037 -0.165 0.000 0.616 229 A CB -0.492 18.388 19.000 -0.200 0.000 0.823 229 A HN 0.527 nan 8.150 nan 0.000 0.442 230 Q N -0.461 119.323 119.800 -0.027 0.000 2.079 230 Q HA -0.003 4.335 4.340 -0.003 0.000 0.200 230 Q C 2.348 178.354 176.000 0.011 0.000 0.974 230 Q CA 1.427 57.235 55.803 0.008 0.000 0.840 230 Q CB -0.417 28.318 28.738 -0.006 0.000 0.898 230 Q HN 0.650 nan 8.270 nan 0.000 0.430 231 A N 1.217 124.024 122.820 -0.023 0.000 1.972 231 A HA -0.171 4.147 4.320 -0.003 0.000 0.219 231 A C 1.809 179.395 177.584 0.005 0.000 1.169 231 A CA 1.222 53.264 52.037 0.009 0.000 0.635 231 A CB -0.290 18.731 19.000 0.036 0.000 0.810 231 A HN 0.196 nan 8.150 nan 0.000 0.446 232 R N -1.484 118.973 120.500 -0.071 0.000 2.313 232 R HA 0.219 4.557 4.340 -0.003 0.000 0.199 232 R C 1.173 177.477 176.300 0.007 0.000 0.958 232 R CA 0.525 56.606 56.100 -0.032 0.000 1.047 232 R CB -0.030 30.197 30.300 -0.122 0.000 0.955 232 R HN 0.677 nan 8.270 nan 0.000 0.481 233 G N -0.215 108.598 108.800 0.023 0.000 2.159 233 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.227 233 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.227 233 G C -0.225 174.638 174.900 -0.062 0.000 0.986 233 G CA -0.548 44.533 45.100 -0.031 0.000 0.651 233 G HN 0.239 nan 8.290 nan 0.000 0.523 234 Y N 1.158 121.419 120.300 -0.065 0.000 2.397 234 Y HA 0.405 4.953 4.550 -0.003 0.000 0.335 234 Y C 1.366 177.226 175.900 -0.067 0.000 1.213 234 Y CA 0.421 58.482 58.100 -0.066 0.000 1.391 234 Y CB 0.592 39.005 38.460 -0.078 0.000 1.293 234 Y HN 0.211 nan 8.280 nan 0.000 0.557 235 Q N 3.500 123.346 119.800 0.076 0.000 2.377 235 Q HA 0.301 4.639 4.340 -0.003 0.000 0.249 235 Q C -1.055 174.947 176.000 0.003 0.000 1.005 235 Q CA -0.324 55.490 55.803 0.018 0.000 0.912 235 Q CB 0.769 29.504 28.738 -0.005 0.000 1.223 235 Q HN 0.512 nan 8.270 nan 0.000 0.459 236 L N 3.274 124.477 121.223 -0.033 0.000 2.331 236 L HA 0.404 4.742 4.340 -0.003 0.000 0.278 236 L C -0.471 176.332 176.870 -0.111 0.000 1.106 236 L CA -0.447 54.328 54.840 -0.108 0.000 0.824 236 L CB 0.996 42.977 42.059 -0.131 0.000 1.142 236 L HN 0.314 nan 8.230 nan 0.000 0.443 237 V N 1.898 121.711 119.914 -0.168 0.000 2.876 237 V HA 0.403 4.521 4.120 -0.003 0.000 0.312 237 V C 0.139 176.085 176.094 -0.247 0.000 1.085 237 V CA -0.204 62.021 62.300 -0.126 0.000 0.945 237 V CB 2.216 34.013 31.823 -0.044 0.000 1.017 237 V HN 0.860 nan 8.190 nan 0.000 0.428 238 S N 0.013 115.647 115.700 -0.109 0.000 2.893 238 S HA 0.326 4.794 4.470 -0.003 0.000 0.258 238 S C -0.361 174.367 174.600 0.213 0.000 1.034 238 S CA -0.033 58.092 58.200 -0.126 0.000 1.167 238 S CB 0.042 63.163 63.200 -0.131 0.000 1.137 238 S HN 0.911 nan 8.310 nan 0.000 0.650 239 D N -0.331 120.250 120.400 0.301 0.000 2.596 239 D HA 0.752 5.390 4.640 -0.003 0.000 0.262 239 D C 1.007 177.412 176.300 0.176 0.000 1.210 239 D CA -0.406 53.744 54.000 0.250 0.000 0.873 239 D CB 0.860 41.722 40.800 0.104 0.000 1.408 239 D HN -0.007 nan 8.370 nan 0.000 0.441 240 A N 0.381 123.205 122.820 0.007 0.000 1.908 240 A HA 0.047 4.365 4.320 -0.003 0.000 0.218 240 A C 2.141 179.718 177.584 -0.013 0.000 1.181 240 A CA 2.535 54.531 52.037 -0.068 0.000 0.627 240 A CB -1.382 17.560 19.000 -0.097 0.000 0.818 240 A HN 0.730 nan 8.150 nan 0.000 0.445 241 A N 0.141 122.965 122.820 0.007 0.000 1.873 241 A HA -0.053 4.265 4.320 -0.003 0.000 0.215 241 A C 2.470 180.065 177.584 0.019 0.000 1.186 241 A CA 2.194 54.236 52.037 0.007 0.000 0.616 241 A CB -0.962 18.042 19.000 0.006 0.000 0.823 241 A HN 0.861 nan 8.150 nan 0.000 0.442 242 S N -0.140 115.583 115.700 0.038 0.000 2.423 242 S HA -0.105 4.363 4.470 -0.003 0.000 0.231 242 S C 1.755 176.385 174.600 0.050 0.000 1.014 242 S CA 1.253 59.476 58.200 0.037 0.000 0.965 242 S CB -0.526 62.696 63.200 0.036 0.000 0.785 242 S HN 0.439 nan 8.310 nan 0.000 0.495 243 L N 2.749 124.024 121.223 0.086 0.000 2.093 243 L HA 0.078 4.416 4.340 -0.003 0.000 0.208 243 L C 1.987 178.876 176.870 0.031 0.000 1.085 243 L CA 1.895 56.794 54.840 0.098 0.000 0.755 243 L CB -1.170 40.973 42.059 0.141 0.000 0.904 243 L HN 0.289 nan 8.230 nan 0.000 0.435 244 N N -0.915 117.790 118.700 0.008 0.000 2.188 244 N HA -0.159 4.579 4.740 -0.003 0.000 0.184 244 N C 1.736 177.242 175.510 -0.006 0.000 1.018 244 N CA 1.508 54.553 53.050 -0.010 0.000 0.858 244 N CB -0.135 38.342 38.487 -0.016 0.000 0.989 244 N HN 0.429 nan 8.380 nan 0.000 0.426 245 S N -0.420 115.280 115.700 0.001 0.000 2.399 245 S HA -0.028 4.441 4.470 -0.003 0.000 0.231 245 S C 0.624 175.222 174.600 -0.004 0.000 1.022 245 S CA 0.324 58.523 58.200 -0.001 0.000 0.983 245 S CB -0.268 62.933 63.200 0.002 0.000 0.803 245 S HN 0.155 nan 8.310 nan 0.000 0.480 246 V N 3.499 123.411 119.914 -0.002 0.000 2.539 246 V HA -0.022 4.096 4.120 -0.003 0.000 0.300 246 V C 1.552 177.636 176.094 -0.017 0.000 1.019 246 V CA 1.101 63.396 62.300 -0.008 0.000 1.160 246 V CB 0.185 32.005 31.823 -0.004 0.000 0.901 246 V HN 0.641 nan 8.190 nan 0.000 0.481 247 T N 0.718 115.261 114.554 -0.018 0.000 2.971 247 T HA 0.236 4.584 4.350 -0.003 0.000 0.252 247 T C 0.292 174.976 174.700 -0.026 0.000 1.022 247 T CA 0.179 62.267 62.100 -0.021 0.000 0.980 247 T CB 0.169 69.028 68.868 -0.015 0.000 1.044 247 T HN 0.828 nan 8.240 nan 0.000 0.501 248 E N 0.307 120.491 120.200 -0.028 0.000 2.383 248 E HA 0.712 5.060 4.350 -0.003 0.000 0.275 248 E C -1.731 174.846 176.600 -0.039 0.000 0.918 248 E CA -1.643 54.737 56.400 -0.033 0.000 0.764 248 E CB 2.061 31.745 29.700 -0.026 0.000 1.252 248 E HN 0.189 nan 8.360 nan 0.000 0.449 249 A N 2.549 125.341 122.820 -0.046 0.000 2.442 249 A HA 0.658 4.976 4.320 -0.003 0.000 0.284 249 A C -1.431 176.121 177.584 -0.053 0.000 1.058 249 A CA -0.666 51.340 52.037 -0.051 0.000 0.738 249 A CB 0.591 19.558 19.000 -0.055 0.000 1.242 249 A HN 0.809 nan 8.150 nan 0.000 0.421 250 N N 0.760 119.423 118.700 -0.061 0.000 3.243 250 N HA 0.314 5.052 4.740 -0.003 0.000 0.280 250 N C 0.325 175.786 175.510 -0.082 0.000 1.545 250 N CA -0.745 52.271 53.050 -0.056 0.000 0.854 250 N CB 0.359 38.822 38.487 -0.040 0.000 1.612 250 N HN 0.141 nan 8.380 nan 0.000 0.577 251 Q N -0.347 119.414 119.800 -0.065 0.000 2.170 251 Q HA -0.129 4.209 4.340 -0.003 0.000 0.203 251 Q C 1.365 177.300 176.000 -0.109 0.000 0.976 251 Q CA 1.731 57.486 55.803 -0.081 0.000 0.858 251 Q CB -0.250 28.463 28.738 -0.042 0.000 0.907 251 Q HN 0.766 nan 8.270 nan 0.000 0.433 252 Q N 0.101 119.851 119.800 -0.083 0.000 2.163 252 Q HA -0.003 4.335 4.340 -0.003 0.000 0.198 252 Q C 0.340 176.275 176.000 -0.109 0.000 0.954 252 Q CA 0.868 56.623 55.803 -0.080 0.000 0.851 252 Q CB 0.037 28.747 28.738 -0.047 0.000 0.928 252 Q HN 0.145 nan 8.270 nan 0.000 0.459 253 K N 2.373 122.709 120.400 -0.107 0.000 2.961 253 K HA 0.351 4.669 4.320 -0.003 0.000 0.187 253 K C -2.535 173.985 176.600 -0.133 0.000 1.110 253 K CA -1.778 54.444 56.287 -0.109 0.000 0.968 253 K CB 1.420 33.882 32.500 -0.065 0.000 1.287 253 K HN 0.130 nan 8.250 nan 0.000 0.578 254 P HA -0.055 nan 4.420 nan 0.000 0.268 254 P C -0.625 176.620 177.300 -0.091 0.000 1.204 254 P CA -0.421 62.534 63.100 -0.241 0.000 0.768 254 P CB 0.798 32.130 31.700 -0.615 0.000 0.842 255 L N 4.890 126.115 121.223 0.003 0.000 2.295 255 L HA 0.546 4.884 4.340 -0.003 0.000 0.285 255 L C -0.986 175.940 176.870 0.092 0.000 1.035 255 L CA -0.642 54.224 54.840 0.043 0.000 0.806 255 L CB 0.921 42.984 42.059 0.006 0.000 1.214 255 L HN 0.212 nan 8.230 nan 0.000 0.426 256 L N 5.132 126.379 121.223 0.041 0.000 2.415 256 L HA 0.775 5.113 4.340 -0.003 0.000 0.268 256 L C -0.298 176.427 176.870 -0.241 0.000 0.984 256 L CA -0.002 54.797 54.840 -0.069 0.000 0.853 256 L CB 1.440 43.440 42.059 -0.099 0.000 1.215 256 L HN 0.699 nan 8.230 nan 0.000 0.419 257 G N 6.083 114.697 108.800 -0.310 0.000 2.377 257 G HA2 0.555 4.513 3.960 -0.003 0.000 0.316 257 G HA3 0.555 4.513 3.960 -0.003 0.000 0.316 257 G C -0.963 173.332 174.900 -1.007 0.000 1.115 257 G CA -0.458 44.211 45.100 -0.719 0.000 0.952 257 G HN 0.540 nan 8.290 nan 0.000 0.441 258 L N 2.929 123.592 121.223 -0.933 0.000 2.283 258 L HA 0.355 4.693 4.340 -0.003 0.000 0.281 258 L C -0.149 176.334 176.870 -0.645 0.000 1.033 258 L CA -0.734 53.706 54.840 -0.666 0.000 0.848 258 L CB 0.956 42.685 42.059 -0.549 0.000 1.226 258 L HN 0.482 nan 8.230 nan 0.000 0.429 259 F N 1.833 121.736 119.950 -0.078 0.000 2.660 259 F HA 0.522 5.048 4.527 -0.003 0.000 0.302 259 F C 1.027 176.803 175.800 -0.040 0.000 1.103 259 F CA -0.330 57.637 58.000 -0.055 0.000 1.340 259 F CB 0.268 39.241 39.000 -0.045 0.000 1.048 259 F HN 0.512 nan 8.300 nan 0.000 0.551 260 A N -0.759 122.100 122.820 0.065 0.000 2.590 260 A HA 0.371 4.689 4.320 -0.003 0.000 0.294 260 A C 0.048 177.643 177.584 0.018 0.000 1.046 260 A CA -0.651 51.415 52.037 0.049 0.000 0.684 260 A CB 0.330 19.370 19.000 0.066 0.000 1.279 260 A HN -0.082 nan 8.150 nan 0.000 0.415 261 D N 0.354 120.766 120.400 0.020 0.000 2.117 261 D HA 0.088 4.726 4.640 -0.003 0.000 0.198 261 D C 1.437 177.762 176.300 0.043 0.000 0.982 261 D CA 2.516 56.531 54.000 0.025 0.000 0.828 261 D CB 0.137 40.950 40.800 0.022 0.000 0.967 261 D HN 0.733 nan 8.370 nan 0.000 0.464 262 G N -0.416 108.406 108.800 0.037 0.000 3.410 262 G HA2 0.134 4.092 3.960 -0.003 0.000 0.189 262 G HA3 0.134 4.092 3.960 -0.003 0.000 0.189 262 G C 0.093 175.015 174.900 0.037 0.000 1.404 262 G CA -0.359 44.766 45.100 0.042 0.000 0.898 262 G HN 0.011 nan 8.290 nan 0.000 0.650 263 N N 0.857 119.562 118.700 0.009 0.000 2.525 263 N HA 0.254 4.993 4.740 -0.003 0.000 0.271 263 N C 0.403 175.927 175.510 0.024 0.000 1.194 263 N CA 0.016 53.072 53.050 0.009 0.000 0.964 263 N CB 1.032 39.479 38.487 -0.066 0.000 1.126 263 N HN 0.283 nan 8.380 nan 0.000 0.452 264 M N 1.938 121.565 119.600 0.045 0.000 2.219 264 M HA 0.134 4.612 4.480 -0.003 0.000 0.307 264 M C -1.703 174.610 176.300 0.021 0.000 1.116 264 M CA -0.928 54.398 55.300 0.043 0.000 1.181 264 M CB -0.174 32.456 32.600 0.050 0.000 1.410 264 M HN 0.276 nan 8.290 nan 0.000 0.454 265 P HA 0.096 nan 4.420 nan 0.000 0.271 265 P C -0.711 176.591 177.300 0.003 0.000 1.218 265 P CA -0.266 62.840 63.100 0.010 0.000 0.780 265 P CB 0.701 32.408 31.700 0.013 0.000 0.901 266 V N 3.874 123.793 119.914 0.009 0.000 2.775 266 V HA 0.059 4.177 4.120 -0.003 0.000 0.299 266 V C 2.307 178.403 176.094 0.004 0.000 1.062 266 V CA -0.016 62.283 62.300 -0.001 0.000 1.063 266 V CB 0.617 32.449 31.823 0.016 0.000 0.994 266 V HN 0.632 nan 8.190 nan 0.000 0.483 267 R N 3.165 123.637 120.500 -0.048 0.000 2.075 267 R HA -0.033 4.305 4.340 -0.003 0.000 0.232 267 R C -0.257 176.153 176.300 0.183 0.000 1.126 267 R CA 1.142 57.221 56.100 -0.035 0.000 0.963 267 R CB 0.176 30.320 30.300 -0.259 0.000 0.858 267 R HN 0.605 nan 8.270 nan 0.000 0.435 268 W N 0.119 121.413 121.300 -0.011 0.000 2.864 268 W HA 0.482 5.140 4.660 -0.003 0.000 0.343 268 W C -0.903 175.606 176.519 -0.017 0.000 1.109 268 W CA -0.976 56.361 57.345 -0.013 0.000 1.192 268 W CB 0.898 30.342 29.460 -0.027 0.000 1.426 268 W HN -0.100 nan 8.180 nan 0.000 0.529 269 L N 1.725 123.082 121.223 0.223 0.000 2.333 269 L HA 1.007 5.345 4.340 -0.003 0.000 0.269 269 L C 0.518 177.435 176.870 0.078 0.000 1.010 269 L CA -0.771 54.138 54.840 0.115 0.000 0.818 269 L CB 1.880 43.982 42.059 0.072 0.000 1.306 269 L HN 0.531 nan 8.230 nan 0.000 0.430 270 G N 1.214 110.046 108.800 0.054 0.000 2.576 270 G HA2 0.604 4.562 3.960 -0.003 0.000 0.290 270 G HA3 0.604 4.562 3.960 -0.003 0.000 0.290 270 G C -3.224 171.692 174.900 0.027 0.000 1.442 270 G CA -0.703 44.417 45.100 0.033 0.000 0.792 270 G HN 0.290 nan 8.290 nan 0.000 0.491 271 P HA 0.350 nan 4.420 nan 0.000 0.276 271 P C -0.443 176.866 177.300 0.015 0.000 1.261 271 P CA -0.606 62.506 63.100 0.020 0.000 0.800 271 P CB 0.785 32.499 31.700 0.024 0.000 1.066 272 K N 0.731 121.135 120.400 0.006 0.000 2.185 272 K HA 0.554 4.872 4.320 -0.003 0.000 0.271 272 K C -0.185 176.417 176.600 0.002 0.000 1.013 272 K CA -0.670 55.608 56.287 -0.016 0.000 0.943 272 K CB 0.445 32.932 32.500 -0.021 0.000 0.998 272 K HN 0.509 nan 8.250 nan 0.000 0.468 273 A N 2.050 124.862 122.820 -0.014 0.000 2.448 273 A HA 0.280 4.598 4.320 -0.003 0.000 0.239 273 A C -0.016 177.602 177.584 0.057 0.000 1.080 273 A CA 0.349 52.415 52.037 0.048 0.000 0.779 273 A CB -0.011 19.036 19.000 0.079 0.000 1.026 273 A HN 0.901 nan 8.150 nan 0.000 0.499 274 T N -1.900 112.710 114.554 0.094 0.000 2.812 274 T HA 0.481 4.830 4.350 -0.003 0.000 0.294 274 T C -0.686 174.114 174.700 0.167 0.000 1.159 274 T CA -0.529 61.641 62.100 0.116 0.000 1.008 274 T CB 0.617 69.544 68.868 0.098 0.000 1.289 274 T HN 0.760 nan 8.240 nan 0.000 0.514 275 Y N 1.986 122.316 120.300 0.049 0.000 2.496 275 Y HA 0.280 4.828 4.550 -0.003 0.000 0.334 275 Y C 0.898 176.875 175.900 0.129 0.000 1.080 275 Y CA 0.671 58.793 58.100 0.037 0.000 1.355 275 Y CB -0.514 37.908 38.460 -0.063 0.000 1.193 275 Y HN 0.927 nan 8.280 nan 0.000 0.523 276 H N 1.980 120.721 119.070 -0.549 0.000 2.958 276 H HA -0.187 4.367 4.556 -0.003 0.000 0.274 276 H C 1.535 176.770 175.328 -0.156 0.000 1.184 276 H CA 0.424 56.213 56.048 -0.432 0.000 1.143 276 H CB -1.465 27.961 29.762 -0.560 0.000 1.297 276 H HN 0.885 nan 8.280 nan 0.000 0.356 277 G N 0.776 109.600 108.800 0.040 0.000 2.475 277 G HA2 -0.345 3.613 3.960 -0.003 0.000 0.220 277 G HA3 -0.345 3.613 3.960 -0.003 0.000 0.220 277 G C 1.689 176.603 174.900 0.024 0.000 1.125 277 G CA 0.928 46.056 45.100 0.047 0.000 0.755 277 G HN 0.674 nan 8.290 nan 0.000 0.565 278 N N 0.679 119.382 118.700 0.005 0.000 2.409 278 N HA -0.033 4.705 4.740 -0.003 0.000 0.179 278 N C 1.837 177.327 175.510 -0.033 0.000 1.032 278 N CA 0.776 53.822 53.050 -0.005 0.000 0.898 278 N CB -0.132 38.350 38.487 -0.008 0.000 0.971 278 N HN 0.308 nan 8.380 nan 0.000 0.441 279 I N 1.396 121.925 120.570 -0.069 0.000 2.385 279 I HA -0.064 4.104 4.170 -0.003 0.000 0.244 279 I C 1.353 177.447 176.117 -0.038 0.000 1.089 279 I CA 0.895 62.143 61.300 -0.088 0.000 1.410 279 I CB -0.824 37.063 38.000 -0.189 0.000 1.117 279 I HN -0.059 nan 8.210 nan 0.000 0.429 280 D N 1.482 121.873 120.400 -0.014 0.000 2.091 280 D HA -0.039 4.599 4.640 -0.003 0.000 0.199 280 D C 0.984 177.295 176.300 0.018 0.000 0.980 280 D CA 1.224 55.234 54.000 0.016 0.000 0.831 280 D CB -0.017 40.812 40.800 0.048 0.000 0.987 280 D HN 0.295 nan 8.370 nan 0.000 0.460 281 K N 1.315 121.728 120.400 0.023 0.000 2.087 281 K HA 0.321 4.639 4.320 -0.003 0.000 0.255 281 K C -2.155 174.456 176.600 0.019 0.000 0.988 281 K CA -1.570 54.732 56.287 0.024 0.000 0.915 281 K CB 0.900 33.420 32.500 0.032 0.000 1.043 281 K HN 0.035 nan 8.250 nan 0.000 0.457 282 P HA 0.023 nan 4.420 nan 0.000 0.274 282 P C -0.918 176.396 177.300 0.023 0.000 1.260 282 P CA -0.375 62.735 63.100 0.016 0.000 0.793 282 P CB 0.494 32.202 31.700 0.014 0.000 1.048 283 A N 0.585 123.420 122.820 0.024 0.000 2.425 283 A HA 0.342 4.661 4.320 -0.003 0.000 0.249 283 A C 0.138 177.748 177.584 0.043 0.000 1.084 283 A CA -0.399 51.660 52.037 0.036 0.000 0.781 283 A CB -0.156 18.865 19.000 0.034 0.000 1.019 283 A HN 0.341 nan 8.150 nan 0.000 0.490 284 V N 1.975 121.926 119.914 0.062 0.000 2.539 284 V HA 0.460 4.578 4.120 -0.003 0.000 0.292 284 V C 0.417 176.571 176.094 0.100 0.000 1.045 284 V CA -0.141 62.197 62.300 0.064 0.000 0.945 284 V CB 1.715 33.573 31.823 0.057 0.000 0.993 284 V HN 0.943 nan 8.190 nan 0.000 0.464 285 T N 3.476 118.072 114.554 0.070 0.000 2.792 285 T HA 0.313 4.661 4.350 -0.003 0.000 0.280 285 T C -0.158 174.556 174.700 0.023 0.000 0.990 285 T CA -0.302 61.852 62.100 0.091 0.000 0.960 285 T CB 0.839 69.718 68.868 0.019 0.000 0.939 285 T HN 0.743 nan 8.240 nan 0.000 0.439 286 c N 2.549 121.150 118.600 0.002 0.000 2.657 286 c HA 0.618 5.187 4.570 -0.003 0.000 0.404 286 c C 1.286 175.217 174.090 -0.264 0.000 1.291 286 c CA -0.388 55.844 56.329 -0.161 0.000 2.218 286 c CB 0.152 42.469 42.510 -0.321 0.000 2.687 286 c HN 0.894 nan 8.230 nan 0.000 0.634 287 T N 2.366 116.806 114.554 -0.191 0.000 2.863 287 T HA 0.488 4.836 4.350 -0.003 0.000 0.285 287 T C -2.869 171.764 174.700 -0.112 0.000 1.009 287 T CA -1.429 60.569 62.100 -0.169 0.000 0.989 287 T CB 1.333 70.163 68.868 -0.063 0.000 1.004 287 T HN 0.394 nan 8.240 nan 0.000 0.455 288 P HA 0.174 nan 4.420 nan 0.000 0.268 288 P C -0.723 176.640 177.300 0.104 0.000 1.204 288 P CA -0.355 62.803 63.100 0.095 0.000 0.768 288 P CB 0.312 32.053 31.700 0.069 0.000 0.842 289 N N 4.926 123.720 118.700 0.157 0.000 2.416 289 N HA 0.035 4.773 4.740 -0.003 0.000 0.265 289 N C -1.456 174.095 175.510 0.069 0.000 1.195 289 N CA -2.010 51.099 53.050 0.099 0.000 0.943 289 N CB 0.056 38.601 38.487 0.097 0.000 1.115 289 N HN 0.251 nan 8.380 nan 0.000 0.481 290 P HA -0.073 nan 4.420 nan 0.000 0.239 290 P C -0.209 177.108 177.300 0.028 0.000 1.184 290 P CA 0.981 64.101 63.100 0.033 0.000 0.760 290 P CB 0.290 32.004 31.700 0.024 0.000 0.884 291 Q N -0.350 119.468 119.800 0.030 0.000 2.198 291 Q HA 0.116 4.454 4.340 -0.003 0.000 0.209 291 Q C 2.132 178.145 176.000 0.022 0.000 0.848 291 Q CA -0.354 55.463 55.803 0.023 0.000 0.974 291 Q CB 0.026 28.777 28.738 0.021 0.000 1.115 291 Q HN 0.249 nan 8.270 nan 0.000 0.494 292 R N 1.134 121.651 120.500 0.027 0.000 2.092 292 R HA -0.084 4.254 4.340 -0.003 0.000 0.231 292 R C 0.086 176.387 176.300 0.003 0.000 1.119 292 R CA 0.980 57.090 56.100 0.017 0.000 0.970 292 R CB -0.437 29.880 30.300 0.027 0.000 0.864 292 R HN 0.179 nan 8.270 nan 0.000 0.440 293 N N 1.628 120.331 118.700 0.006 0.000 4.161 293 N HA -0.136 4.603 4.740 -0.003 0.000 0.323 293 N C -0.406 175.094 175.510 -0.017 0.000 2.153 293 N CA 1.005 54.053 53.050 -0.002 0.000 3.017 293 N CB -0.152 38.335 38.487 -0.001 0.000 0.293 293 N HN 0.576 nan 8.380 nan 0.000 0.790 294 D N 0.275 120.666 120.400 -0.014 0.000 2.349 294 D HA 0.012 4.650 4.640 -0.003 0.000 0.224 294 D C 1.222 177.503 176.300 -0.032 0.000 1.029 294 D CA 1.128 55.114 54.000 -0.024 0.000 0.879 294 D CB -0.320 40.471 40.800 -0.015 0.000 0.906 294 D HN 0.430 nan 8.370 nan 0.000 0.528 295 S N -0.831 114.854 115.700 -0.025 0.000 2.535 295 S HA 0.157 4.625 4.470 -0.003 0.000 0.214 295 S C 0.619 175.195 174.600 -0.040 0.000 0.980 295 S CA -0.460 57.728 58.200 -0.020 0.000 0.907 295 S CB 0.037 63.238 63.200 0.001 0.000 0.790 295 S HN 0.025 nan 8.310 nan 0.000 0.510 296 V N 5.036 124.912 119.914 -0.063 0.000 2.350 296 V HA 0.440 4.558 4.120 -0.003 0.000 0.276 296 V C -2.291 173.683 176.094 -0.199 0.000 1.028 296 V CA -2.242 59.987 62.300 -0.118 0.000 0.860 296 V CB 0.982 32.765 31.823 -0.066 0.000 0.990 296 V HN 0.284 nan 8.190 nan 0.000 0.453 297 P HA 0.132 nan 4.420 nan 0.000 0.268 297 P C 0.184 177.319 177.300 -0.276 0.000 1.204 297 P CA 0.144 63.035 63.100 -0.348 0.000 0.768 297 P CB 0.770 32.140 31.700 -0.550 0.000 0.842 298 T N 0.376 114.820 114.554 -0.182 0.000 2.788 298 T HA 0.083 4.431 4.350 -0.003 0.000 0.287 298 T C 1.311 175.925 174.700 -0.144 0.000 1.007 298 T CA -0.706 61.310 62.100 -0.139 0.000 1.005 298 T CB 0.324 69.130 68.868 -0.104 0.000 1.012 298 T HN 0.176 nan 8.240 nan 0.000 0.530 299 L N 1.317 122.468 121.223 -0.119 0.000 2.079 299 L HA 0.088 4.426 4.340 -0.003 0.000 0.210 299 L C 2.728 179.534 176.870 -0.106 0.000 1.081 299 L CA 2.285 57.060 54.840 -0.107 0.000 0.752 299 L CB -1.503 40.495 42.059 -0.102 0.000 0.896 299 L HN 0.938 nan 8.230 nan 0.000 0.433 300 A N -1.483 121.275 122.820 -0.103 0.000 1.969 300 A HA -0.217 4.102 4.320 -0.003 0.000 0.218 300 A C 2.185 179.714 177.584 -0.090 0.000 1.169 300 A CA 1.619 53.601 52.037 -0.091 0.000 0.635 300 A CB -0.413 18.539 19.000 -0.080 0.000 0.810 300 A HN 0.626 nan 8.150 nan 0.000 0.445 301 Q N -1.005 118.734 119.800 -0.103 0.000 2.049 301 Q HA -0.026 4.312 4.340 -0.003 0.000 0.198 301 Q C 2.206 178.135 176.000 -0.118 0.000 0.971 301 Q CA 1.467 57.205 55.803 -0.108 0.000 0.833 301 Q CB -0.247 28.416 28.738 -0.126 0.000 0.896 301 Q HN 0.657 nan 8.270 nan 0.000 0.434 302 M N -0.060 119.457 119.600 -0.138 0.000 2.144 302 M HA -0.196 4.282 4.480 -0.003 0.000 0.260 302 M C 2.028 178.275 176.300 -0.089 0.000 1.067 302 M CA 1.339 56.571 55.300 -0.113 0.000 1.095 302 M CB -0.326 32.212 32.600 -0.104 0.000 1.365 302 M HN 0.244 nan 8.290 nan 0.000 0.406 303 T N -0.282 114.215 114.554 -0.096 0.000 2.737 303 T HA -0.158 4.190 4.350 -0.003 0.000 0.265 303 T C 1.529 176.156 174.700 -0.122 0.000 1.038 303 T CA 1.252 63.290 62.100 -0.103 0.000 1.144 303 T CB -0.323 68.489 68.868 -0.094 0.000 0.866 303 T HN 0.423 nan 8.240 nan 0.000 0.434 304 D N 0.423 120.760 120.400 -0.104 0.000 2.117 304 D HA -0.103 4.535 4.640 -0.003 0.000 0.197 304 D C 2.247 178.476 176.300 -0.119 0.000 0.987 304 D CA 1.061 55.000 54.000 -0.102 0.000 0.829 304 D CB 0.070 40.828 40.800 -0.071 0.000 0.961 304 D HN 0.092 nan 8.370 nan 0.000 0.460 305 K N 1.166 121.503 120.400 -0.105 0.000 2.026 305 K HA -0.052 4.266 4.320 -0.003 0.000 0.208 305 K C 1.883 178.400 176.600 -0.140 0.000 1.048 305 K CA 1.490 57.717 56.287 -0.100 0.000 0.929 305 K CB -0.740 31.718 32.500 -0.069 0.000 0.713 305 K HN 0.028 nan 8.250 nan 0.000 0.439 306 A N 0.789 123.520 122.820 -0.148 0.000 1.917 306 A HA -0.163 4.155 4.320 -0.003 0.000 0.219 306 A C 2.261 179.635 177.584 -0.351 0.000 1.182 306 A CA 1.910 53.828 52.037 -0.199 0.000 0.633 306 A CB -0.753 18.150 19.000 -0.161 0.000 0.819 306 A HN 0.364 nan 8.150 nan 0.000 0.448 307 I N -0.864 119.482 120.570 -0.374 0.000 2.252 307 I HA -0.222 3.946 4.170 -0.003 0.000 0.245 307 I C 2.587 178.410 176.117 -0.489 0.000 1.102 307 I CA 1.645 62.596 61.300 -0.582 0.000 1.385 307 I CB -0.478 37.197 38.000 -0.541 0.000 1.064 307 I HN 0.569 nan 8.210 nan 0.000 0.414 308 E N 1.808 121.840 120.200 -0.280 0.000 2.031 308 E HA -0.222 4.126 4.350 -0.003 0.000 0.193 308 E C 2.388 178.880 176.600 -0.179 0.000 0.994 308 E CA 1.378 57.674 56.400 -0.173 0.000 0.800 308 E CB -0.030 29.606 29.700 -0.106 0.000 0.752 308 E HN 0.446 nan 8.360 nan 0.000 0.447 309 L N 0.519 121.626 121.223 -0.193 0.000 2.005 309 L HA -0.186 4.152 4.340 -0.003 0.000 0.207 309 L C 2.715 179.454 176.870 -0.218 0.000 1.072 309 L CA 0.937 55.678 54.840 -0.164 0.000 0.744 309 L CB -0.428 41.550 42.059 -0.134 0.000 0.895 309 L HN 0.232 nan 8.230 nan 0.000 0.433 310 L N -0.297 120.696 121.223 -0.383 0.000 2.201 310 L HA -0.122 4.216 4.340 -0.003 0.000 0.212 310 L C 2.638 179.252 176.870 -0.427 0.000 1.105 310 L CA 1.080 55.629 54.840 -0.485 0.000 0.775 310 L CB -0.584 40.970 42.059 -0.841 0.000 0.913 310 L HN 0.350 nan 8.230 nan 0.000 0.440 311 S N -0.871 114.587 115.700 -0.402 0.000 2.555 311 S HA -0.094 4.374 4.470 -0.003 0.000 0.230 311 S C 1.713 176.353 174.600 0.066 0.000 0.978 311 S CA 0.407 58.594 58.200 -0.020 0.000 0.934 311 S CB -0.215 63.045 63.200 0.099 0.000 0.766 311 S HN 0.391 nan 8.310 nan 0.000 0.533 312 K N 1.701 122.097 120.400 -0.006 0.000 2.288 312 K HA 0.072 4.390 4.320 -0.003 0.000 0.201 312 K C 0.777 177.403 176.600 0.044 0.000 1.048 312 K CA 0.309 56.608 56.287 0.020 0.000 0.956 312 K CB -0.150 32.344 32.500 -0.010 0.000 0.746 312 K HN 0.333 nan 8.250 nan 0.000 0.461 313 N N 2.118 120.851 118.700 0.056 0.000 2.431 313 N HA -0.061 4.677 4.740 -0.003 0.000 0.265 313 N C 0.021 175.596 175.510 0.109 0.000 1.184 313 N CA 0.393 53.489 53.050 0.078 0.000 0.943 313 N CB 0.836 39.380 38.487 0.096 0.000 1.080 313 N HN 0.161 nan 8.380 nan 0.000 0.477 314 E N 3.153 123.401 120.200 0.081 0.000 2.153 314 E HA -0.184 4.164 4.350 -0.003 0.000 0.194 314 E C 1.179 177.830 176.600 0.084 0.000 0.988 314 E CA 1.059 57.506 56.400 0.079 0.000 0.811 314 E CB 0.232 29.965 29.700 0.055 0.000 0.746 314 E HN 0.596 nan 8.360 nan 0.000 0.466 315 K N -0.046 120.403 120.400 0.082 0.000 2.148 315 K HA -0.020 4.299 4.320 -0.003 0.000 0.204 315 K C 0.654 177.310 176.600 0.093 0.000 1.050 315 K CA 0.820 57.152 56.287 0.075 0.000 0.942 315 K CB 0.208 32.747 32.500 0.065 0.000 0.724 315 K HN 0.214 nan 8.250 nan 0.000 0.446 316 G N -0.525 108.364 108.800 0.147 0.000 2.381 316 G HA2 0.097 4.056 3.960 -0.003 0.000 0.672 316 G HA3 0.097 4.056 3.960 -0.003 0.000 0.672 316 G C -1.217 173.845 174.900 0.270 0.000 1.324 316 G CA -0.563 44.636 45.100 0.164 0.000 0.975 316 G HN 0.200 nan 8.290 nan 0.000 0.593 317 F N -2.038 117.962 119.950 0.084 0.000 2.685 317 F HA 0.886 5.411 4.527 -0.003 0.000 0.315 317 F C -1.323 174.551 175.800 0.124 0.000 1.126 317 F CA -1.981 56.071 58.000 0.087 0.000 0.950 317 F CB 1.736 40.754 39.000 0.030 0.000 1.360 317 F HN 0.917 nan 8.300 nan 0.000 0.469 318 F N 3.364 123.499 119.950 0.308 0.000 2.518 318 F HA 0.804 5.329 4.527 -0.003 0.000 0.323 318 F C -2.157 173.803 175.800 0.267 0.000 1.129 318 F CA -1.170 56.938 58.000 0.180 0.000 0.920 318 F CB 1.819 40.874 39.000 0.092 0.000 1.160 318 F HN 0.717 nan 8.300 nan 0.000 0.440 319 L N 5.988 126.834 121.223 -0.629 0.000 2.438 319 L HA 0.500 4.839 4.340 -0.003 0.000 0.270 319 L C -1.489 175.001 176.870 -0.634 0.000 0.972 319 L CA -0.291 54.304 54.840 -0.407 0.000 0.831 319 L CB 2.029 44.052 42.059 -0.060 0.000 1.273 319 L HN 0.769 nan 8.230 nan 0.000 0.405 320 Q N 3.623 123.214 119.800 -0.349 0.000 2.316 320 Q HA 0.744 5.082 4.340 -0.003 0.000 0.264 320 Q C -1.895 174.067 176.000 -0.065 0.000 0.987 320 Q CA -0.703 55.006 55.803 -0.157 0.000 0.852 320 Q CB 1.956 30.768 28.738 0.124 0.000 1.287 320 Q HN 0.629 nan 8.270 nan 0.000 0.448 321 V N 3.829 123.698 119.914 -0.076 0.000 2.495 321 V HA 0.456 4.574 4.120 -0.003 0.000 0.298 321 V C -0.718 175.350 176.094 -0.045 0.000 1.031 321 V CA -0.631 61.634 62.300 -0.057 0.000 0.871 321 V CB 1.740 33.513 31.823 -0.083 0.000 0.988 321 V HN 0.835 nan 8.190 nan 0.000 0.432 322 E N 2.790 122.979 120.200 -0.018 0.000 2.246 322 E HA 0.543 4.891 4.350 -0.003 0.000 0.266 322 E C -0.213 176.371 176.600 -0.026 0.000 0.880 322 E CA -0.638 55.754 56.400 -0.014 0.000 0.762 322 E CB 2.031 31.758 29.700 0.045 0.000 1.180 322 E HN 0.836 nan 8.360 nan 0.000 0.416 323 G N 2.924 111.688 108.800 -0.060 0.000 2.663 323 G HA2 0.392 4.350 3.960 -0.003 0.000 0.320 323 G HA3 0.392 4.350 3.960 -0.003 0.000 0.320 323 G C 0.588 175.459 174.900 -0.049 0.000 0.937 323 G CA 0.284 45.340 45.100 -0.073 0.000 1.332 323 G HN 0.544 nan 8.290 nan 0.000 0.461 324 A N 2.147 124.969 122.820 0.003 0.000 1.897 324 A HA 0.052 4.370 4.320 -0.003 0.000 0.215 324 A C 2.448 180.045 177.584 0.023 0.000 1.181 324 A CA 1.640 53.699 52.037 0.036 0.000 0.620 324 A CB -0.139 18.943 19.000 0.136 0.000 0.821 324 A HN 0.495 nan 8.150 nan 0.000 0.443 325 S N 0.095 115.861 115.700 0.110 0.000 2.555 325 S HA 0.029 4.497 4.470 -0.003 0.000 0.230 325 S C 1.548 176.167 174.600 0.031 0.000 0.978 325 S CA 0.579 58.900 58.200 0.201 0.000 0.934 325 S CB -0.529 62.802 63.200 0.219 0.000 0.766 325 S HN 0.535 nan 8.310 nan 0.000 0.533 326 I N 1.709 122.242 120.570 -0.061 0.000 2.127 326 I HA -0.271 3.897 4.170 -0.003 0.000 0.241 326 I C 2.431 178.463 176.117 -0.141 0.000 1.075 326 I CA 1.794 63.032 61.300 -0.105 0.000 1.334 326 I CB -0.540 37.382 38.000 -0.130 0.000 1.040 326 I HN 0.292 nan 8.210 nan 0.000 0.405 327 D N 0.109 120.411 120.400 -0.164 0.000 2.123 327 D HA -0.221 4.417 4.640 -0.003 0.000 0.196 327 D C 2.058 178.349 176.300 -0.016 0.000 0.992 327 D CA 1.728 55.645 54.000 -0.138 0.000 0.833 327 D CB -0.010 40.784 40.800 -0.010 0.000 0.954 327 D HN 0.437 nan 8.370 nan 0.000 0.455 328 H N -0.754 118.439 119.070 0.205 0.000 2.321 328 H HA -0.058 4.497 4.556 -0.003 0.000 0.300 328 H C 2.167 177.568 175.328 0.122 0.000 1.087 328 H CA 1.320 57.507 56.048 0.231 0.000 1.319 328 H CB 0.031 29.870 29.762 0.128 0.000 1.379 328 H HN 0.115 nan 8.280 nan 0.000 0.501 329 Q N 0.499 120.380 119.800 0.134 0.000 2.170 329 Q HA -0.153 4.185 4.340 -0.003 0.000 0.203 329 Q C 1.743 177.721 176.000 -0.036 0.000 0.976 329 Q CA 0.979 56.808 55.803 0.042 0.000 0.858 329 Q CB -0.215 28.532 28.738 0.016 0.000 0.907 329 Q HN 0.561 nan 8.270 nan 0.000 0.433 330 D N -0.199 120.120 120.400 -0.136 0.000 2.097 330 D HA -0.151 4.487 4.640 -0.003 0.000 0.197 330 D C 1.717 177.938 176.300 -0.132 0.000 0.984 330 D CA 0.839 54.699 54.000 -0.233 0.000 0.826 330 D CB 0.139 40.419 40.800 -0.865 0.000 0.973 330 D HN 0.342 nan 8.370 nan 0.000 0.460 331 H N -0.045 119.023 119.070 -0.003 0.000 2.421 331 H HA -0.024 4.530 4.556 -0.003 0.000 0.298 331 H C 1.736 177.087 175.328 0.039 0.000 1.087 331 H CA 1.284 57.444 56.048 0.187 0.000 1.330 331 H CB 0.038 29.942 29.762 0.238 0.000 1.388 331 H HN 0.142 nan 8.280 nan 0.000 0.526 332 A N 0.279 123.161 122.820 0.104 0.000 2.208 332 A HA 0.378 4.696 4.320 -0.003 0.000 0.209 332 A C 1.581 179.062 177.584 -0.171 0.000 1.161 332 A CA 0.874 52.909 52.037 -0.003 0.000 0.782 332 A CB -0.116 18.895 19.000 0.019 0.000 0.816 332 A HN 0.425 nan 8.150 nan 0.000 0.477 333 A N -0.437 122.134 122.820 -0.415 0.000 2.930 333 A HA -0.162 4.156 4.320 -0.003 0.000 0.273 333 A C 0.132 177.369 177.584 -0.579 0.000 1.435 333 A CA 0.740 52.167 52.037 -1.016 0.000 0.780 333 A CB -2.459 16.161 19.000 -0.634 0.000 1.034 333 A HN 0.580 nan 8.150 nan 0.000 0.562 334 N N -0.347 118.173 118.700 -0.301 0.000 2.621 334 N HA 0.421 5.159 4.740 -0.003 0.000 0.237 334 N C -1.695 173.818 175.510 0.006 0.000 0.997 334 N CA -1.698 51.293 53.050 -0.098 0.000 0.918 334 N CB 1.215 39.676 38.487 -0.042 0.000 1.122 334 N HN 0.081 nan 8.380 nan 0.000 0.510 335 P HA -0.116 nan 4.420 nan 0.000 0.215 335 P C 1.356 178.679 177.300 0.039 0.000 1.163 335 P CA 1.145 64.318 63.100 0.121 0.000 0.894 335 P CB 0.341 32.117 31.700 0.127 0.000 0.791 336 c N -0.935 117.679 118.600 0.024 0.000 2.398 336 c HA -0.098 4.471 4.570 -0.003 0.000 0.276 336 c C 2.978 177.144 174.090 0.125 0.000 1.222 336 c CA 1.684 58.056 56.329 0.071 0.000 1.746 336 c CB -2.076 40.478 42.510 0.073 0.000 2.039 336 c HN 0.330 nan 8.230 nan 0.000 0.470 337 G N -0.937 107.905 108.800 0.070 0.000 2.421 337 G HA2 -0.304 3.655 3.960 -0.003 0.000 0.216 337 G HA3 -0.304 3.655 3.960 -0.003 0.000 0.216 337 G C 1.564 176.446 174.900 -0.030 0.000 1.171 337 G CA 1.003 46.121 45.100 0.030 0.000 0.775 337 G HN 0.686 nan 8.290 nan 0.000 0.543 338 Q N -0.141 119.650 119.800 -0.016 0.000 2.096 338 Q HA -0.074 4.265 4.340 -0.003 0.000 0.204 338 Q C 2.577 178.528 176.000 -0.082 0.000 0.982 338 Q CA 1.210 56.988 55.803 -0.041 0.000 0.850 338 Q CB -0.198 28.546 28.738 0.010 0.000 0.901 338 Q HN 0.573 nan 8.270 nan 0.000 0.422 339 I N 0.023 120.552 120.570 -0.067 0.000 2.286 339 I HA -0.150 4.018 4.170 -0.003 0.000 0.245 339 I C 2.353 178.264 176.117 -0.343 0.000 1.104 339 I CA 0.962 62.204 61.300 -0.098 0.000 1.397 339 I CB -0.593 37.398 38.000 -0.014 0.000 1.072 339 I HN 0.348 nan 8.210 nan 0.000 0.417 340 G N 0.647 109.133 108.800 -0.524 0.000 2.418 340 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.217 340 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.217 340 G C 1.464 175.968 174.900 -0.660 0.000 1.158 340 G CA 0.483 44.913 45.100 -1.117 0.000 0.771 340 G HN 0.303 nan 8.290 nan 0.000 0.545 341 E N 0.574 120.553 120.200 -0.368 0.000 2.268 341 E HA -0.058 4.290 4.350 -0.003 0.000 0.195 341 E C 2.562 179.000 176.600 -0.270 0.000 0.995 341 E CA 1.076 57.317 56.400 -0.265 0.000 0.836 341 E CB -0.512 29.094 29.700 -0.155 0.000 0.763 341 E HN 0.381 nan 8.360 nan 0.000 0.491 342 T N 0.728 115.110 114.554 -0.286 0.000 2.896 342 T HA -0.029 4.319 4.350 -0.003 0.000 0.263 342 T C 2.174 176.623 174.700 -0.419 0.000 1.050 342 T CA 0.655 62.574 62.100 -0.302 0.000 1.140 342 T CB -0.050 68.689 68.868 -0.215 0.000 0.877 342 T HN -0.022 nan 8.240 nan 0.000 0.457 343 V N 1.983 121.658 119.914 -0.398 0.000 2.427 343 V HA -0.146 3.973 4.120 -0.003 0.000 0.248 343 V C 2.427 178.330 176.094 -0.319 0.000 1.051 343 V CA 1.793 63.882 62.300 -0.353 0.000 1.048 343 V CB -0.554 31.076 31.823 -0.322 0.000 0.666 343 V HN 0.439 nan 8.190 nan 0.000 0.456 344 D N 0.038 120.239 120.400 -0.332 0.000 2.097 344 D HA -0.185 4.453 4.640 -0.003 0.000 0.195 344 D C 1.960 178.125 176.300 -0.226 0.000 0.989 344 D CA 1.274 55.122 54.000 -0.252 0.000 0.827 344 D CB -0.170 40.481 40.800 -0.247 0.000 0.966 344 D HN 0.275 nan 8.370 nan 0.000 0.456 345 L N 0.654 121.725 121.223 -0.254 0.000 2.083 345 L HA -0.116 4.223 4.340 -0.003 0.000 0.209 345 L C 1.704 178.420 176.870 -0.257 0.000 1.083 345 L CA 2.043 56.742 54.840 -0.235 0.000 0.752 345 L CB -1.007 40.908 42.059 -0.240 0.000 0.899 345 L HN 0.039 nan 8.230 nan 0.000 0.433 346 D N -0.714 119.478 120.400 -0.348 0.000 2.123 346 D HA -0.246 4.393 4.640 -0.003 0.000 0.196 346 D C 2.017 178.189 176.300 -0.213 0.000 0.992 346 D CA 1.569 55.355 54.000 -0.355 0.000 0.833 346 D CB 0.008 40.480 40.800 -0.547 0.000 0.954 346 D HN 0.545 nan 8.370 nan 0.000 0.455 347 E N -0.430 119.666 120.200 -0.173 0.000 2.058 347 E HA -0.196 4.152 4.350 -0.003 0.000 0.194 347 E C 2.116 178.653 176.600 -0.105 0.000 0.997 347 E CA 1.114 57.446 56.400 -0.114 0.000 0.801 347 E CB -0.199 29.442 29.700 -0.098 0.000 0.746 347 E HN 0.394 nan 8.360 nan 0.000 0.450 348 A N 0.530 123.277 122.820 -0.121 0.000 1.933 348 A HA -0.140 4.178 4.320 -0.003 0.000 0.218 348 A C 2.426 179.950 177.584 -0.101 0.000 1.175 348 A CA 1.122 53.096 52.037 -0.106 0.000 0.628 348 A CB -0.495 18.436 19.000 -0.114 0.000 0.814 348 A HN 0.137 nan 8.150 nan 0.000 0.444 349 V N 0.089 119.928 119.914 -0.125 0.000 2.407 349 V HA -0.309 3.809 4.120 -0.003 0.000 0.248 349 V C 2.604 178.643 176.094 -0.091 0.000 1.055 349 V CA 2.165 64.395 62.300 -0.116 0.000 1.049 349 V CB -0.931 30.801 31.823 -0.152 0.000 0.662 349 V HN 0.641 nan 8.190 nan 0.000 0.455 350 Q N -0.443 119.301 119.800 -0.093 0.000 2.046 350 Q HA -0.160 4.178 4.340 -0.003 0.000 0.200 350 Q C 2.545 178.521 176.000 -0.039 0.000 0.975 350 Q CA 1.108 56.869 55.803 -0.069 0.000 0.836 350 Q CB -0.262 28.439 28.738 -0.061 0.000 0.896 350 Q HN 0.482 nan 8.270 nan 0.000 0.428 351 R N 0.526 121.004 120.500 -0.037 0.000 2.105 351 R HA -0.093 4.245 4.340 -0.003 0.000 0.239 351 R C 2.084 178.400 176.300 0.026 0.000 1.135 351 R CA 1.361 57.455 56.100 -0.011 0.000 0.967 351 R CB -0.862 29.418 30.300 -0.034 0.000 0.861 351 R HN 0.287 nan 8.270 nan 0.000 0.442 352 A N 1.053 123.877 122.820 0.007 0.000 1.897 352 A HA -0.036 4.282 4.320 -0.003 0.000 0.215 352 A C 2.393 180.033 177.584 0.094 0.000 1.181 352 A CA 0.829 52.900 52.037 0.057 0.000 0.620 352 A CB -0.455 18.552 19.000 0.011 0.000 0.821 352 A HN 0.167 nan 8.150 nan 0.000 0.443 353 L N -0.673 120.550 121.223 0.000 0.000 2.093 353 L HA -0.194 4.144 4.340 -0.003 0.000 0.208 353 L C 2.577 179.414 176.870 -0.054 0.000 1.085 353 L CA 1.486 56.278 54.840 -0.080 0.000 0.755 353 L CB -0.629 41.330 42.059 -0.167 0.000 0.904 353 L HN 0.503 nan 8.230 nan 0.000 0.435 354 E N -0.172 120.029 120.200 0.002 0.000 2.058 354 E HA -0.273 4.075 4.350 -0.003 0.000 0.194 354 E C 1.996 178.639 176.600 0.071 0.000 0.997 354 E CA 1.665 58.078 56.400 0.021 0.000 0.801 354 E CB -0.219 29.504 29.700 0.038 0.000 0.746 354 E HN 0.379 nan 8.360 nan 0.000 0.450 355 F N 1.552 121.505 119.950 0.006 0.000 2.075 355 F HA -0.190 4.335 4.527 -0.003 0.000 0.297 355 F C 2.229 178.063 175.800 0.057 0.000 1.113 355 F CA 1.591 59.615 58.000 0.040 0.000 1.218 355 F CB -0.473 38.567 39.000 0.067 0.000 0.984 355 F HN -0.048 nan 8.300 nan 0.000 0.472 356 A N 0.488 123.335 122.820 0.045 0.000 1.908 356 A HA -0.269 4.049 4.320 -0.003 0.000 0.218 356 A C 2.364 179.950 177.584 0.003 0.000 1.181 356 A CA 2.035 54.071 52.037 -0.002 0.000 0.627 356 A CB -1.002 18.138 19.000 0.233 0.000 0.818 356 A HN 0.518 nan 8.150 nan 0.000 0.445 357 K N -0.255 120.144 120.400 -0.002 0.000 2.032 357 K HA -0.192 4.127 4.320 -0.003 0.000 0.209 357 K C 2.064 178.648 176.600 -0.028 0.000 1.048 357 K CA 1.869 58.164 56.287 0.013 0.000 0.927 357 K CB -0.164 32.293 32.500 -0.071 0.000 0.712 357 K HN 0.510 nan 8.250 nan 0.000 0.441 358 K N 0.205 120.545 120.400 -0.100 0.000 2.031 358 K HA -0.104 4.214 4.320 -0.003 0.000 0.205 358 K C 2.156 178.649 176.600 -0.179 0.000 1.049 358 K CA 0.872 57.089 56.287 -0.116 0.000 0.939 358 K CB -0.084 32.353 32.500 -0.104 0.000 0.717 358 K HN 0.119 nan 8.250 nan 0.000 0.438 359 E N 0.298 120.280 120.200 -0.363 0.000 2.077 359 E HA -0.180 4.168 4.350 -0.003 0.000 0.193 359 E C 1.344 177.819 176.600 -0.208 0.000 0.989 359 E CA 1.508 57.668 56.400 -0.399 0.000 0.800 359 E CB -0.023 29.136 29.700 -0.901 0.000 0.746 359 E HN 0.495 nan 8.360 nan 0.000 0.452 360 G N 0.719 109.427 108.800 -0.153 0.000 2.212 360 G HA2 -0.263 3.696 3.960 -0.003 0.000 0.266 360 G HA3 -0.263 3.696 3.960 -0.003 0.000 0.266 360 G C 0.547 175.394 174.900 -0.089 0.000 0.978 360 G CA 0.572 45.620 45.100 -0.086 0.000 0.632 360 G HN 0.347 nan 8.290 nan 0.000 0.537 361 N N 0.622 119.266 118.700 -0.094 0.000 2.517 361 N HA 0.199 4.937 4.740 -0.003 0.000 0.285 361 N C -0.633 174.838 175.510 -0.064 0.000 1.528 361 N CA 0.230 53.237 53.050 -0.071 0.000 0.892 361 N CB 1.185 39.642 38.487 -0.050 0.000 1.356 361 N HN 0.267 nan 8.380 nan 0.000 0.495 362 T N 1.345 115.865 114.554 -0.056 0.000 2.792 362 T HA 0.303 4.651 4.350 -0.003 0.000 0.280 362 T C -0.378 174.324 174.700 0.002 0.000 0.990 362 T CA -0.461 61.629 62.100 -0.016 0.000 0.960 362 T CB 2.023 70.934 68.868 0.073 0.000 0.939 362 T HN 0.007 nan 8.240 nan 0.000 0.439 363 L N 5.574 126.790 121.223 -0.011 0.000 2.260 363 L HA 0.588 4.926 4.340 -0.003 0.000 0.289 363 L C -0.799 176.089 176.870 0.029 0.000 1.057 363 L CA -0.204 54.637 54.840 0.002 0.000 0.811 363 L CB 0.381 42.444 42.059 0.007 0.000 1.184 363 L HN 0.427 nan 8.230 nan 0.000 0.429 364 V N 6.934 126.897 119.914 0.081 0.000 2.483 364 V HA 0.543 4.661 4.120 -0.003 0.000 0.295 364 V C 0.058 176.168 176.094 0.027 0.000 1.035 364 V CA -0.466 61.874 62.300 0.068 0.000 0.896 364 V CB 1.684 33.582 31.823 0.126 0.000 0.986 364 V HN 0.627 nan 8.190 nan 0.000 0.447 365 I N 4.336 124.886 120.570 -0.034 0.000 2.534 365 I HA 0.533 4.701 4.170 -0.003 0.000 0.288 365 I C -1.072 174.969 176.117 -0.126 0.000 1.077 365 I CA -0.749 60.505 61.300 -0.076 0.000 1.051 365 I CB 2.377 40.323 38.000 -0.091 0.000 1.234 365 I HN 0.259 nan 8.210 nan 0.000 0.425 366 V N 4.766 124.595 119.914 -0.141 0.000 2.483 366 V HA 0.725 4.843 4.120 -0.003 0.000 0.297 366 V C -0.162 175.801 176.094 -0.219 0.000 1.027 366 V CA -0.201 61.995 62.300 -0.173 0.000 0.855 366 V CB 1.825 33.563 31.823 -0.142 0.000 0.995 366 V HN 0.899 nan 8.190 nan 0.000 0.424 367 T N 2.995 117.389 114.554 -0.266 0.000 2.649 367 T HA 0.844 5.192 4.350 -0.003 0.000 0.305 367 T C -1.442 173.096 174.700 -0.271 0.000 1.409 367 T CA 0.376 62.294 62.100 -0.303 0.000 1.021 367 T CB 1.837 70.430 68.868 -0.459 0.000 1.726 367 T HN 1.104 nan 8.240 nan 0.000 0.475 368 A N 0.383 123.070 122.820 -0.221 0.000 2.479 368 A HA 0.691 5.009 4.320 -0.003 0.000 0.296 368 A C 0.473 177.991 177.584 -0.110 0.000 1.121 368 A CA 0.087 52.008 52.037 -0.195 0.000 0.743 368 A CB 1.284 20.172 19.000 -0.186 0.000 1.323 368 A HN 0.878 nan 8.150 nan 0.000 0.415 369 D N -0.433 119.872 120.400 -0.159 0.000 2.162 369 D HA 0.097 4.735 4.640 -0.003 0.000 0.203 369 D C 0.509 176.671 176.300 -0.229 0.000 0.967 369 D CA 2.007 56.034 54.000 0.046 0.000 0.840 369 D CB -0.319 40.617 40.800 0.227 0.000 0.972 369 D HN 0.805 nan 8.370 nan 0.000 0.482 370 H N -2.336 116.536 119.070 -0.331 0.000 2.932 370 H HA 0.735 5.289 4.556 -0.003 0.000 0.307 370 H C -1.255 173.879 175.328 -0.324 0.000 1.391 370 H CA -0.930 54.698 56.048 -0.701 0.000 1.130 370 H CB 0.788 30.289 29.762 -0.436 0.000 1.836 370 H HN 0.090 nan 8.280 nan 0.000 0.522 371 A N 0.412 123.271 122.820 0.066 0.000 2.257 371 A HA 0.491 4.809 4.320 -0.003 0.000 0.289 371 A C -0.467 177.244 177.584 0.213 0.000 1.095 371 A CA -0.248 51.883 52.037 0.157 0.000 0.836 371 A CB 0.411 19.538 19.000 0.212 0.000 1.111 371 A HN 0.779 nan 8.150 nan 0.000 0.497 372 H N -1.514 117.612 119.070 0.094 0.000 3.196 372 H HA 0.614 5.169 4.556 -0.003 0.000 0.303 372 H C 1.199 176.572 175.328 0.076 0.000 1.605 372 H CA 0.181 56.277 56.048 0.080 0.000 1.351 372 H CB 1.926 31.701 29.762 0.022 0.000 1.860 372 H HN 0.611 nan 8.280 nan 0.000 0.697 373 A N 0.318 123.401 122.820 0.439 0.000 1.930 373 A HA -0.034 4.284 4.320 -0.003 0.000 0.215 373 A C 0.926 178.550 177.584 0.066 0.000 1.176 373 A CA 0.967 53.163 52.037 0.265 0.000 0.632 373 A CB -0.709 18.521 19.000 0.383 0.000 0.819 373 A HN 0.567 nan 8.150 nan 0.000 0.445 374 S N 0.290 115.948 115.700 -0.070 0.000 2.552 374 S HA 0.327 4.795 4.470 -0.003 0.000 0.289 374 S C -0.282 174.191 174.600 -0.212 0.000 1.304 374 S CA -0.192 57.756 58.200 -0.420 0.000 1.063 374 S CB 0.383 63.281 63.200 -0.504 0.000 0.848 374 S HN 0.524 nan 8.310 nan 0.000 0.499 375 Q N 1.602 121.260 119.800 -0.236 0.000 2.423 375 Q HA 0.549 4.888 4.340 -0.003 0.000 0.278 375 Q C -1.024 174.916 176.000 -0.099 0.000 1.097 375 Q CA -0.732 55.007 55.803 -0.107 0.000 0.809 375 Q CB 2.240 30.942 28.738 -0.059 0.000 1.391 375 Q HN 0.744 nan 8.270 nan 0.000 0.428 376 I N 2.376 122.919 120.570 -0.044 0.000 2.312 376 I HA 0.318 4.487 4.170 -0.003 0.000 0.290 376 I C -0.107 176.004 176.117 -0.011 0.000 1.008 376 I CA -0.694 60.593 61.300 -0.021 0.000 1.226 376 I CB 0.998 38.998 38.000 0.000 0.000 1.371 376 I HN 0.322 nan 8.210 nan 0.000 0.468 377 V N 3.232 123.142 119.914 -0.008 0.000 3.113 377 V HA 0.866 4.984 4.120 -0.003 0.000 0.316 377 V C 0.363 176.457 176.094 0.001 0.000 1.125 377 V CA -1.028 61.271 62.300 -0.002 0.000 1.026 377 V CB 1.564 33.386 31.823 -0.001 0.000 1.080 377 V HN 0.734 nan 8.190 nan 0.000 0.444 378 A N 1.849 124.668 122.820 -0.001 0.000 2.507 378 A HA 0.460 4.778 4.320 -0.003 0.000 0.235 378 A C -1.269 176.311 177.584 -0.006 0.000 1.070 378 A CA -0.214 51.821 52.037 -0.003 0.000 0.768 378 A CB -0.620 18.377 19.000 -0.005 0.000 1.011 378 A HN 0.863 nan 8.150 nan 0.000 0.502 379 P HA -0.154 nan 4.420 nan 0.000 0.215 379 P C 0.425 177.711 177.300 -0.024 0.000 1.153 379 P CA 1.742 64.836 63.100 -0.009 0.000 0.853 379 P CB -0.003 31.693 31.700 -0.007 0.000 0.788 380 D N -2.458 117.925 120.400 -0.028 0.000 2.325 380 D HA -0.009 4.629 4.640 -0.003 0.000 0.234 380 D C -0.180 176.086 176.300 -0.057 0.000 1.122 380 D CA 0.079 54.052 54.000 -0.045 0.000 0.850 380 D CB -1.398 39.380 40.800 -0.037 0.000 0.921 380 D HN -0.018 nan 8.370 nan 0.000 0.513 381 T N 0.840 115.366 114.554 -0.046 0.000 2.928 381 T HA 0.009 4.358 4.350 -0.003 0.000 0.305 381 T C 0.200 174.849 174.700 -0.085 0.000 1.035 381 T CA 0.030 62.105 62.100 -0.043 0.000 1.145 381 T CB 0.903 69.760 68.868 -0.018 0.000 0.963 381 T HN 0.091 nan 8.240 nan 0.000 0.545 382 K N 2.162 122.517 120.400 -0.075 0.000 2.419 382 K HA 0.571 4.889 4.320 -0.003 0.000 0.244 382 K C -0.422 176.199 176.600 0.035 0.000 1.045 382 K CA -0.446 55.770 56.287 -0.119 0.000 1.004 382 K CB 0.298 32.727 32.500 -0.118 0.000 1.376 382 K HN 0.708 nan 8.250 nan 0.000 0.460 383 A N 3.434 126.300 122.820 0.076 0.000 2.281 383 A HA 0.527 4.846 4.320 -0.003 0.000 0.329 383 A C -1.788 175.937 177.584 0.236 0.000 1.122 383 A CA -1.331 50.788 52.037 0.135 0.000 0.850 383 A CB 0.421 19.483 19.000 0.104 0.000 1.207 383 A HN 0.649 nan 8.150 nan 0.000 0.495 384 P HA 0.072 nan 4.420 nan 0.000 0.231 384 P C 0.881 178.345 177.300 0.273 0.000 1.168 384 P CA 1.264 64.519 63.100 0.258 0.000 0.779 384 P CB 0.362 32.154 31.700 0.153 0.000 0.844 385 G N 0.363 109.308 108.800 0.240 0.000 3.075 385 G HA2 0.523 4.482 3.960 -0.003 0.000 0.156 385 G HA3 0.523 4.482 3.960 -0.003 0.000 0.156 385 G C -0.640 174.421 174.900 0.269 0.000 1.403 385 G CA -0.557 44.681 45.100 0.229 0.000 1.033 385 G HN 0.025 nan 8.290 nan 0.000 0.589 386 L N 1.257 122.620 121.223 0.233 0.000 2.295 386 L HA 0.570 4.909 4.340 -0.003 0.000 0.285 386 L C 0.131 177.150 176.870 0.248 0.000 1.035 386 L CA -0.588 54.385 54.840 0.222 0.000 0.806 386 L CB 1.681 43.845 42.059 0.175 0.000 1.214 386 L HN 0.703 nan 8.230 nan 0.000 0.426 387 T N 0.130 114.797 114.554 0.188 0.000 2.864 387 T HA 0.629 4.977 4.350 -0.003 0.000 0.299 387 T C -0.958 173.822 174.700 0.133 0.000 1.166 387 T CA -0.845 61.353 62.100 0.162 0.000 1.007 387 T CB 2.725 71.650 68.868 0.094 0.000 1.219 387 T HN 0.625 nan 8.240 nan 0.000 0.506 388 Q N -0.119 119.754 119.800 0.122 0.000 2.386 388 Q HA 0.624 4.962 4.340 -0.003 0.000 0.274 388 Q C -2.027 174.022 176.000 0.082 0.000 1.011 388 Q CA -0.968 54.894 55.803 0.098 0.000 0.867 388 Q CB 2.162 30.972 28.738 0.119 0.000 1.409 388 Q HN 1.192 nan 8.270 nan 0.000 0.395 389 A N 4.083 126.943 122.820 0.066 0.000 2.292 389 A HA 0.741 5.059 4.320 -0.003 0.000 0.319 389 A C -1.168 176.467 177.584 0.084 0.000 1.206 389 A CA -0.503 51.571 52.037 0.062 0.000 0.835 389 A CB 0.650 19.674 19.000 0.040 0.000 1.164 389 A HN 0.570 nan 8.150 nan 0.000 0.505 390 L N 1.581 122.873 121.223 0.115 0.000 2.341 390 L HA 0.427 4.765 4.340 -0.003 0.000 0.267 390 L C -0.509 176.456 176.870 0.159 0.000 1.009 390 L CA -0.677 54.272 54.840 0.182 0.000 0.819 390 L CB 1.755 43.996 42.059 0.304 0.000 1.323 390 L HN 0.788 nan 8.230 nan 0.000 0.425 391 N N 0.580 119.369 118.700 0.148 0.000 2.420 391 N HA 0.319 5.057 4.740 -0.003 0.000 0.249 391 N C 0.243 175.692 175.510 -0.101 0.000 1.033 391 N CA -0.258 52.807 53.050 0.025 0.000 0.944 391 N CB 1.310 39.796 38.487 -0.002 0.000 1.113 391 N HN 0.676 nan 8.380 nan 0.000 0.502 392 T N -1.040 113.428 114.554 -0.144 0.000 2.770 392 T HA 0.140 4.489 4.350 -0.003 0.000 0.281 392 T C 1.243 175.736 174.700 -0.345 0.000 0.981 392 T CA -0.463 61.434 62.100 -0.339 0.000 0.955 392 T CB 0.971 69.754 68.868 -0.141 0.000 1.060 392 T HN 0.402 nan 8.240 nan 0.000 0.531 393 K N -0.178 120.004 120.400 -0.363 0.000 2.362 393 K HA -0.067 4.251 4.320 -0.003 0.000 0.200 393 K C 1.295 177.808 176.600 -0.144 0.000 1.046 393 K CA 1.319 57.461 56.287 -0.242 0.000 0.952 393 K CB -0.374 32.013 32.500 -0.189 0.000 0.753 393 K HN 0.558 nan 8.250 nan 0.000 0.466 394 D N 0.105 120.433 120.400 -0.120 0.000 2.363 394 D HA 0.043 4.681 4.640 -0.003 0.000 0.226 394 D C 0.550 176.808 176.300 -0.069 0.000 1.020 394 D CA 1.048 55.001 54.000 -0.078 0.000 0.892 394 D CB 0.236 41.001 40.800 -0.059 0.000 0.900 394 D HN 0.476 nan 8.370 nan 0.000 0.531 395 G N 0.636 109.384 108.800 -0.085 0.000 2.198 395 G HA2 -0.090 3.868 3.960 -0.003 0.000 0.257 395 G HA3 -0.090 3.868 3.960 -0.003 0.000 0.257 395 G C 0.234 175.105 174.900 -0.048 0.000 1.042 395 G CA 0.339 45.400 45.100 -0.066 0.000 0.791 395 G HN 0.627 nan 8.290 nan 0.000 0.502 396 A N -1.512 121.280 122.820 -0.048 0.000 2.532 396 A HA 0.910 5.228 4.320 -0.003 0.000 0.290 396 A C -0.269 177.305 177.584 -0.016 0.000 1.143 396 A CA -0.257 51.764 52.037 -0.027 0.000 0.728 396 A CB 1.814 20.800 19.000 -0.023 0.000 1.317 396 A HN 1.228 nan 8.150 nan 0.000 0.414 397 V N 1.527 121.441 119.914 -0.001 0.000 2.465 397 V HA 0.497 4.615 4.120 -0.003 0.000 0.279 397 V C 0.109 176.219 176.094 0.027 0.000 1.045 397 V CA -0.031 62.279 62.300 0.017 0.000 0.938 397 V CB 1.128 32.960 31.823 0.014 0.000 0.986 397 V HN 0.867 nan 8.190 nan 0.000 0.467 398 M N 5.815 125.447 119.600 0.054 0.000 2.311 398 M HA 0.637 5.116 4.480 -0.003 0.000 0.325 398 M C -1.606 174.731 176.300 0.063 0.000 1.061 398 M CA -0.481 54.854 55.300 0.059 0.000 0.957 398 M CB 1.842 34.493 32.600 0.086 0.000 1.646 398 M HN 0.414 nan 8.290 nan 0.000 0.434 399 V N 6.180 126.119 119.914 0.041 0.000 2.398 399 V HA 0.466 4.584 4.120 -0.003 0.000 0.286 399 V C -0.209 175.903 176.094 0.030 0.000 1.026 399 V CA -0.454 61.869 62.300 0.039 0.000 0.868 399 V CB 1.672 33.508 31.823 0.022 0.000 0.982 399 V HN 0.960 nan 8.190 nan 0.000 0.443 400 M N 3.360 122.985 119.600 0.043 0.000 2.472 400 M HA 0.537 5.015 4.480 -0.003 0.000 0.331 400 M C -0.194 176.099 176.300 -0.011 0.000 1.170 400 M CA -0.041 55.253 55.300 -0.010 0.000 1.009 400 M CB 2.095 34.697 32.600 0.003 0.000 1.672 400 M HN 0.650 nan 8.290 nan 0.000 0.453 401 S N 1.907 117.520 115.700 -0.145 0.000 2.557 401 S HA 0.646 5.115 4.470 -0.003 0.000 0.291 401 S C -1.935 172.533 174.600 -0.220 0.000 1.116 401 S CA -0.534 57.625 58.200 -0.067 0.000 0.992 401 S CB 0.732 63.927 63.200 -0.008 0.000 1.028 401 S HN 0.514 nan 8.310 nan 0.000 0.484 402 Y N 2.175 122.521 120.300 0.077 0.000 2.338 402 Y HA 0.574 5.122 4.550 -0.003 0.000 0.328 402 Y C 0.954 176.909 175.900 0.093 0.000 0.965 402 Y CA -0.728 57.424 58.100 0.087 0.000 1.208 402 Y CB 2.055 40.568 38.460 0.087 0.000 1.132 402 Y HN 0.832 nan 8.280 nan 0.000 0.469 403 G N 1.968 110.883 108.800 0.191 0.000 4.867 403 G HA2 0.012 3.970 3.960 -0.003 0.000 0.258 403 G HA3 0.012 3.970 3.960 -0.003 0.000 0.258 403 G C 0.004 174.978 174.900 0.124 0.000 0.999 403 G CA -0.508 44.684 45.100 0.153 0.000 0.797 403 G HN 0.575 nan 8.290 nan 0.000 0.505 404 N N -0.764 118.018 118.700 0.138 0.000 2.200 404 N HA 0.226 4.964 4.740 -0.003 0.000 0.224 404 N C -0.158 175.411 175.510 0.098 0.000 1.179 404 N CA -0.302 52.813 53.050 0.108 0.000 0.877 404 N CB 0.996 39.547 38.487 0.107 0.000 1.072 404 N HN 0.064 nan 8.380 nan 0.000 0.519 405 S N -0.743 115.019 115.700 0.104 0.000 2.537 405 S HA 0.323 4.791 4.470 -0.003 0.000 0.271 405 S C -0.629 174.014 174.600 0.071 0.000 1.148 405 S CA -0.534 57.716 58.200 0.082 0.000 0.868 405 S CB 1.244 64.498 63.200 0.090 0.000 1.115 405 S HN 0.159 nan 8.310 nan 0.000 0.461 406 E N 0.843 121.072 120.200 0.048 0.000 2.476 406 E HA 0.139 4.487 4.350 -0.003 0.000 0.199 406 E C -0.169 176.447 176.600 0.026 0.000 1.021 406 E CA 0.028 56.447 56.400 0.032 0.000 0.907 406 E CB 0.400 30.110 29.700 0.017 0.000 0.974 406 E HN 0.518 nan 8.360 nan 0.000 0.489 407 E N 0.856 121.076 120.200 0.032 0.000 2.620 407 E HA -0.006 4.342 4.350 -0.003 0.000 0.255 407 E C 0.759 177.378 176.600 0.032 0.000 1.346 407 E CA 0.129 56.544 56.400 0.025 0.000 1.013 407 E CB 0.413 30.127 29.700 0.024 0.000 1.131 407 E HN -0.045 nan 8.360 nan 0.000 0.608 408 D N -0.522 119.893 120.400 0.024 0.000 2.224 408 D HA -0.062 4.576 4.640 -0.003 0.000 0.205 408 D C 0.239 176.567 176.300 0.047 0.000 0.965 408 D CA 0.812 54.828 54.000 0.025 0.000 0.852 408 D CB 0.201 41.007 40.800 0.011 0.000 0.947 408 D HN 0.092 nan 8.370 nan 0.000 0.494 409 S N 0.666 116.405 115.700 0.064 0.000 2.451 409 S HA 0.162 4.631 4.470 -0.003 0.000 0.301 409 S C -0.237 174.485 174.600 0.203 0.000 1.116 409 S CA -0.787 57.493 58.200 0.132 0.000 1.093 409 S CB 1.287 64.533 63.200 0.077 0.000 1.017 409 S HN -0.137 nan 8.310 nan 0.000 0.482 410 Q N 2.960 122.928 119.800 0.279 0.000 2.352 410 Q HA 0.296 4.634 4.340 -0.003 0.000 0.260 410 Q C 0.055 176.261 176.000 0.342 0.000 0.976 410 Q CA 0.272 56.248 55.803 0.287 0.000 0.881 410 Q CB 0.604 29.539 28.738 0.328 0.000 1.235 410 Q HN 0.689 nan 8.270 nan 0.000 0.419 411 E N 0.914 121.233 120.200 0.199 0.000 2.283 411 E HA 0.218 4.566 4.350 -0.003 0.000 0.267 411 E C -0.373 176.198 176.600 -0.048 0.000 1.045 411 E CA -0.514 55.930 56.400 0.073 0.000 0.884 411 E CB 0.830 30.552 29.700 0.037 0.000 1.106 411 E HN 0.479 nan 8.360 nan 0.000 0.408 412 H N -0.021 118.836 119.070 -0.356 0.000 2.745 412 H HA 0.133 4.687 4.556 -0.003 0.000 0.373 412 H C 0.187 175.418 175.328 -0.163 0.000 1.226 412 H CA -0.142 55.607 56.048 -0.498 0.000 1.435 412 H CB 0.818 30.222 29.762 -0.598 0.000 1.461 412 H HN 0.468 nan 8.280 nan 0.000 0.616 413 T N -2.077 112.527 114.554 0.082 0.000 2.901 413 T HA 0.357 4.705 4.350 -0.003 0.000 0.293 413 T C 1.045 175.878 174.700 0.222 0.000 1.084 413 T CA -0.557 61.623 62.100 0.133 0.000 1.008 413 T CB 1.614 70.555 68.868 0.123 0.000 1.170 413 T HN 0.621 nan 8.240 nan 0.000 0.509 414 G N 0.217 109.140 108.800 0.205 0.000 2.985 414 G HA2 0.208 4.166 3.960 -0.003 0.000 0.209 414 G HA3 0.208 4.166 3.960 -0.003 0.000 0.209 414 G C 0.640 175.644 174.900 0.174 0.000 1.165 414 G CA 0.159 45.401 45.100 0.237 0.000 0.776 414 G HN 0.943 nan 8.290 nan 0.000 0.541 415 S N 0.780 116.589 115.700 0.182 0.000 2.552 415 S HA 0.136 4.605 4.470 -0.003 0.000 0.289 415 S C 0.911 175.628 174.600 0.195 0.000 1.304 415 S CA -0.416 57.870 58.200 0.143 0.000 1.063 415 S CB 0.323 63.601 63.200 0.131 0.000 0.848 415 S HN 0.622 nan 8.310 nan 0.000 0.499 416 Q N 3.036 122.901 119.800 0.108 0.000 2.432 416 Q HA 0.427 4.765 4.340 -0.003 0.000 0.264 416 Q C -0.388 175.759 176.000 0.246 0.000 1.035 416 Q CA -0.364 55.532 55.803 0.156 0.000 0.908 416 Q CB 0.167 28.973 28.738 0.113 0.000 1.280 416 Q HN 0.615 nan 8.270 nan 0.000 0.455 417 L N -2.155 119.262 121.223 0.323 0.000 2.491 417 L HA 0.604 4.942 4.340 -0.003 0.000 0.254 417 L C -0.433 176.512 176.870 0.124 0.000 1.048 417 L CA -1.441 53.529 54.840 0.216 0.000 0.855 417 L CB 1.462 43.649 42.059 0.213 0.000 1.466 417 L HN 0.745 nan 8.230 nan 0.000 0.409 418 R N 0.809 121.327 120.500 0.031 0.000 2.698 418 R HA 0.556 4.895 4.340 -0.003 0.000 0.266 418 R C -1.069 175.119 176.300 -0.187 0.000 1.026 418 R CA 0.104 56.175 56.100 -0.047 0.000 1.102 418 R CB 0.367 30.649 30.300 -0.030 0.000 0.978 418 R HN 0.860 nan 8.270 nan 0.000 0.436 419 I N 2.606 123.053 120.570 -0.204 0.000 2.610 419 I HA 0.517 4.685 4.170 -0.003 0.000 0.289 419 I C -1.704 174.320 176.117 -0.155 0.000 1.163 419 I CA -0.368 60.750 61.300 -0.302 0.000 1.044 419 I CB 1.935 39.615 38.000 -0.533 0.000 1.251 419 I HN 0.816 nan 8.210 nan 0.000 0.424 420 A N 5.588 128.330 122.820 -0.130 0.000 2.435 420 A HA 1.015 5.333 4.320 -0.003 0.000 0.304 420 A C -1.199 176.359 177.584 -0.044 0.000 1.064 420 A CA -0.089 51.913 52.037 -0.059 0.000 0.727 420 A CB 1.808 20.785 19.000 -0.037 0.000 1.284 420 A HN 1.107 nan 8.150 nan 0.000 0.415 421 A N 0.173 122.995 122.820 0.003 0.000 2.564 421 A HA 0.884 5.202 4.320 -0.003 0.000 0.288 421 A C -1.634 176.018 177.584 0.114 0.000 1.164 421 A CA -0.475 51.582 52.037 0.033 0.000 0.712 421 A CB 1.271 20.276 19.000 0.008 0.000 1.303 421 A HN 1.997 nan 8.150 nan 0.000 0.418 422 Y N -0.514 119.774 120.300 -0.020 0.000 2.482 422 Y HA 0.561 5.110 4.550 -0.003 0.000 0.334 422 Y C 0.129 176.020 175.900 -0.015 0.000 1.091 422 Y CA 0.568 58.659 58.100 -0.015 0.000 1.027 422 Y CB 1.449 39.903 38.460 -0.011 0.000 1.306 422 Y HN 2.386 nan 8.280 nan 0.000 0.446 423 G N 4.109 112.408 108.800 -0.834 0.000 2.483 423 G HA2 -0.094 3.864 3.960 -0.003 0.000 0.521 423 G HA3 -0.094 3.864 3.960 -0.003 0.000 0.521 423 G C -3.126 171.592 174.900 -0.303 0.000 1.278 423 G CA -0.970 43.764 45.100 -0.610 0.000 0.965 423 G HN 0.559 nan 8.290 nan 0.000 0.504 424 P HA 0.222 nan 4.420 nan 0.000 0.260 424 P C 0.331 177.574 177.300 -0.095 0.000 1.172 424 P CA 1.197 64.189 63.100 -0.179 0.000 0.760 424 P CB -0.070 31.604 31.700 -0.042 0.000 0.773 425 H N 0.782 119.808 119.070 -0.074 0.000 3.415 425 H HA -0.208 4.347 4.556 -0.003 0.000 0.213 425 H C 1.207 176.512 175.328 -0.040 0.000 1.091 425 H CA 0.927 56.947 56.048 -0.047 0.000 1.182 425 H CB -1.827 27.915 29.762 -0.034 0.000 1.160 425 H HN 0.564 nan 8.280 nan 0.000 0.319 426 A N 0.794 123.608 122.820 -0.009 0.000 2.121 426 A HA 0.256 4.574 4.320 -0.003 0.000 0.218 426 A C 2.511 180.098 177.584 0.005 0.000 1.154 426 A CA 1.492 53.527 52.037 -0.005 0.000 0.679 426 A CB -0.400 18.576 19.000 -0.040 0.000 0.795 426 A HN 0.559 nan 8.150 nan 0.000 0.458 427 A N 0.907 123.724 122.820 -0.005 0.000 1.978 427 A HA -0.208 4.111 4.320 -0.003 0.000 0.220 427 A C 1.660 179.264 177.584 0.033 0.000 1.170 427 A CA 1.592 53.633 52.037 0.006 0.000 0.636 427 A CB -0.610 18.387 19.000 -0.006 0.000 0.810 427 A HN 0.550 nan 8.150 nan 0.000 0.448 428 N N 0.085 118.819 118.700 0.056 0.000 2.635 428 N HA -0.098 4.641 4.740 -0.003 0.000 0.191 428 N C 1.349 176.901 175.510 0.070 0.000 1.155 428 N CA 1.480 54.574 53.050 0.073 0.000 0.927 428 N CB -0.014 38.531 38.487 0.096 0.000 0.976 428 N HN 0.636 nan 8.380 nan 0.000 0.448 429 V N -3.462 116.481 119.914 0.048 0.000 3.643 429 V HA 0.232 4.350 4.120 -0.003 0.000 0.280 429 V C 0.787 176.900 176.094 0.032 0.000 1.351 429 V CA -0.167 62.154 62.300 0.036 0.000 1.073 429 V CB -0.055 31.764 31.823 -0.008 0.000 0.863 429 V HN -0.225 nan 8.190 nan 0.000 0.436 430 V N 2.830 122.764 119.914 0.033 0.000 2.715 430 V HA 0.670 4.788 4.120 -0.003 0.000 0.299 430 V C 1.376 177.496 176.094 0.045 0.000 1.054 430 V CA 1.029 63.349 62.300 0.032 0.000 1.077 430 V CB -0.193 31.645 31.823 0.025 0.000 0.972 430 V HN 1.091 nan 8.190 nan 0.000 0.484 431 G N 3.304 112.131 108.800 0.044 0.000 2.593 431 G HA2 -0.154 3.804 3.960 -0.003 0.000 0.237 431 G HA3 -0.154 3.804 3.960 -0.003 0.000 0.237 431 G C -0.784 174.159 174.900 0.072 0.000 1.312 431 G CA 0.028 45.159 45.100 0.052 0.000 0.896 431 G HN 1.142 nan 8.290 nan 0.000 0.574 432 L N 1.699 122.967 121.223 0.076 0.000 2.276 432 L HA 0.734 5.072 4.340 -0.003 0.000 0.286 432 L C 1.101 178.040 176.870 0.115 0.000 1.061 432 L CA 1.065 55.964 54.840 0.099 0.000 0.807 432 L CB 1.118 43.228 42.059 0.085 0.000 1.177 432 L HN 1.477 nan 8.230 nan 0.000 0.429 433 T N 0.262 114.913 114.554 0.162 0.000 2.716 433 T HA 0.590 4.938 4.350 -0.003 0.000 0.286 433 T C -1.039 173.769 174.700 0.180 0.000 1.052 433 T CA -0.848 61.355 62.100 0.172 0.000 1.024 433 T CB 1.438 70.425 68.868 0.198 0.000 1.349 433 T HN 0.557 nan 8.240 nan 0.000 0.525 434 D N -1.158 119.326 120.400 0.139 0.000 2.342 434 D HA 0.323 4.962 4.640 -0.003 0.000 0.243 434 D C 1.204 177.503 176.300 -0.001 0.000 1.019 434 D CA -0.632 53.385 54.000 0.027 0.000 0.864 434 D CB 2.209 43.017 40.800 0.014 0.000 1.315 434 D HN 0.663 nan 8.370 nan 0.000 0.468 435 Q N 0.627 120.249 119.800 -0.297 0.000 2.133 435 Q HA -0.230 4.108 4.340 -0.003 0.000 0.208 435 Q C 1.561 177.635 176.000 0.124 0.000 0.991 435 Q CA 2.580 58.258 55.803 -0.209 0.000 0.867 435 Q CB -0.085 28.473 28.738 -0.300 0.000 0.911 435 Q HN 0.770 nan 8.270 nan 0.000 0.417 436 T N -1.788 112.809 114.554 0.071 0.000 2.881 436 T HA -0.149 4.199 4.350 -0.003 0.000 0.270 436 T C 1.215 176.133 174.700 0.363 0.000 1.068 436 T CA 1.276 63.487 62.100 0.185 0.000 1.131 436 T CB -0.252 68.685 68.868 0.115 0.000 0.871 436 T HN 0.252 nan 8.240 nan 0.000 0.479 437 D N 0.955 121.527 120.400 0.286 0.000 2.219 437 D HA -0.017 4.622 4.640 -0.003 0.000 0.205 437 D C 1.921 178.423 176.300 0.336 0.000 0.970 437 D CA 0.570 54.764 54.000 0.324 0.000 0.851 437 D CB -0.182 40.748 40.800 0.217 0.000 0.943 437 D HN 0.304 nan 8.370 nan 0.000 0.488 438 L N 0.318 121.740 121.223 0.331 0.000 2.191 438 L HA -0.104 4.234 4.340 -0.003 0.000 0.212 438 L C 1.933 178.953 176.870 0.250 0.000 1.103 438 L CA 1.128 56.138 54.840 0.283 0.000 0.769 438 L CB -0.662 41.589 42.059 0.320 0.000 0.908 438 L HN -0.083 nan 8.230 nan 0.000 0.438 439 F N -0.892 119.145 119.950 0.146 0.000 2.113 439 F HA -0.246 4.279 4.527 -0.003 0.000 0.297 439 F C 1.985 177.676 175.800 -0.181 0.000 1.103 439 F CA 1.659 59.640 58.000 -0.031 0.000 1.248 439 F CB -0.525 38.380 39.000 -0.157 0.000 0.999 439 F HN 0.124 nan 8.300 nan 0.000 0.475 440 Y N 0.315 120.641 120.300 0.043 0.000 2.293 440 Y HA -0.162 4.386 4.550 -0.003 0.000 0.291 440 Y C 2.661 178.486 175.900 -0.125 0.000 1.137 440 Y CA 1.771 59.823 58.100 -0.079 0.000 1.202 440 Y CB -1.199 37.311 38.460 0.083 0.000 0.990 440 Y HN 0.016 nan 8.280 nan 0.000 0.537 441 T N 0.161 114.754 114.554 0.064 0.000 2.674 441 T HA -0.210 4.138 4.350 -0.003 0.000 0.265 441 T C 1.947 176.592 174.700 -0.092 0.000 1.039 441 T CA 1.771 63.878 62.100 0.012 0.000 1.150 441 T CB -0.349 68.561 68.868 0.071 0.000 0.864 441 T HN 0.276 nan 8.240 nan 0.000 0.427 442 M N 0.727 120.267 119.600 -0.101 0.000 2.117 442 M HA -0.090 4.388 4.480 -0.003 0.000 0.262 442 M C 2.420 178.585 176.300 -0.224 0.000 1.065 442 M CA 1.532 56.763 55.300 -0.115 0.000 1.114 442 M CB -0.422 32.156 32.600 -0.036 0.000 1.361 442 M HN 0.117 nan 8.290 nan 0.000 0.408 443 K N 0.681 120.842 120.400 -0.399 0.000 2.057 443 K HA -0.128 4.191 4.320 -0.003 0.000 0.207 443 K C 1.923 178.370 176.600 -0.256 0.000 1.049 443 K CA 1.572 57.597 56.287 -0.437 0.000 0.931 443 K CB -0.038 32.029 32.500 -0.721 0.000 0.714 443 K HN 0.296 nan 8.250 nan 0.000 0.440 444 A N 0.433 123.122 122.820 -0.219 0.000 1.975 444 A HA 0.129 4.447 4.320 -0.003 0.000 0.215 444 A C 2.197 179.591 177.584 -0.317 0.000 1.170 444 A CA 1.127 53.046 52.037 -0.198 0.000 0.656 444 A CB -0.430 18.479 19.000 -0.151 0.000 0.821 444 A HN 0.417 nan 8.150 nan 0.000 0.449 445 A N -0.644 121.945 122.820 -0.385 0.000 1.933 445 A HA 0.004 4.323 4.320 -0.003 0.000 0.218 445 A C 1.836 179.296 177.584 -0.207 0.000 1.175 445 A CA 1.537 53.279 52.037 -0.492 0.000 0.628 445 A CB -0.348 18.492 19.000 -0.267 0.000 0.814 445 A HN 0.379 nan 8.150 nan 0.000 0.444 446 L N -1.236 119.899 121.223 -0.148 0.000 2.509 446 L HA 0.220 4.558 4.340 -0.003 0.000 0.222 446 L C 1.751 178.575 176.870 -0.077 0.000 1.123 446 L CA 1.151 55.942 54.840 -0.082 0.000 0.856 446 L CB -0.934 41.085 42.059 -0.066 0.000 0.985 446 L HN 0.670 nan 8.230 nan 0.000 0.456 447 G N -0.006 108.730 108.800 -0.106 0.000 2.198 447 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.260 447 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.260 447 G C 0.368 175.233 174.900 -0.058 0.000 1.025 447 G CA 0.268 45.325 45.100 -0.072 0.000 0.769 447 G HN 0.304 nan 8.290 nan 0.000 0.507 448 L N -0.543 120.631 121.223 -0.082 0.000 2.410 448 L HA 0.479 4.817 4.340 -0.003 0.000 0.273 448 L C 0.838 177.677 176.870 -0.052 0.000 1.144 448 L CA 0.175 54.974 54.840 -0.068 0.000 0.863 448 L CB 0.735 42.733 42.059 -0.102 0.000 1.140 448 L HN 0.141 nan 8.230 nan 0.000 0.463 449 K N 0.000 120.387 120.400 -0.022 0.000 2.780 449 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 449 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 449 K CB 0.000 32.503 32.500 0.005 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543