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 2anh_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 GNVSTAELQH 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 ASIDKQDHAA 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 0.000 176.449 176.300 0.249 0.000 1.140 4 M CA 0.000 55.332 55.300 0.054 0.000 0.988 4 M CB 0.000 32.507 32.600 -0.155 0.000 1.302 5 P HA 0.498 nan 4.420 nan 0.000 0.282 5 P C -0.795 176.640 177.300 0.225 0.000 1.249 5 P CA -0.548 62.660 63.100 0.179 0.000 0.806 5 P CB 1.349 33.104 31.700 0.091 0.000 0.984 6 V N 0.514 120.461 119.914 0.055 0.000 2.834 6 V HA 0.419 4.537 4.120 -0.003 0.000 0.313 6 V C 0.248 176.368 176.094 0.044 0.000 1.060 6 V CA -1.122 61.156 62.300 -0.038 0.000 0.989 6 V CB 0.914 32.587 31.823 -0.250 0.000 1.041 6 V HN 0.301 nan 8.190 nan 0.000 0.459 7 L N 3.675 124.955 121.223 0.095 0.000 2.454 7 L HA 0.233 4.571 4.340 -0.003 0.000 0.284 7 L C 1.855 178.819 176.870 0.156 0.000 1.139 7 L CA -0.238 54.668 54.840 0.111 0.000 0.911 7 L CB 0.229 42.385 42.059 0.161 0.000 1.262 7 L HN 0.957 nan 8.230 nan 0.000 0.453 8 E N 2.016 122.247 120.200 0.053 0.000 2.118 8 E HA -0.195 4.153 4.350 -0.003 0.000 0.195 8 E C 0.228 176.823 176.600 -0.008 0.000 0.992 8 E CA 1.012 57.445 56.400 0.055 0.000 0.804 8 E CB 0.014 29.718 29.700 0.007 0.000 0.741 8 E HN 0.625 nan 8.360 nan 0.000 0.458 9 N N -0.403 118.126 118.700 -0.285 0.000 2.648 9 N HA 0.112 4.850 4.740 -0.003 0.000 0.272 9 N C -1.001 174.019 175.510 -0.817 0.000 1.118 9 N CA -0.334 52.333 53.050 -0.638 0.000 0.973 9 N CB 1.194 39.514 38.487 -0.277 0.000 1.565 9 N HN -0.085 nan 8.380 nan 0.000 0.542 10 R N 1.175 120.784 120.500 -1.486 0.000 2.659 10 R HA 0.326 4.664 4.340 -0.003 0.000 0.418 10 R C -0.127 175.916 176.300 -0.428 0.000 1.076 10 R CA -0.296 55.343 56.100 -0.769 0.000 1.093 10 R CB 0.811 30.784 30.300 -0.546 0.000 1.400 10 R HN 0.518 nan 8.270 nan 0.000 0.583 11 A N 0.813 123.418 122.820 -0.359 0.000 2.304 11 A HA 0.665 4.983 4.320 -0.003 0.000 0.271 11 A C 0.292 177.820 177.584 -0.094 0.000 1.091 11 A CA -0.303 51.669 52.037 -0.108 0.000 0.812 11 A CB 0.478 19.453 19.000 -0.043 0.000 1.056 11 A HN 0.333 nan 8.150 nan 0.000 0.489 12 A N 0.689 123.479 122.820 -0.051 0.000 2.567 12 A HA 0.212 4.530 4.320 -0.003 0.000 0.240 12 A C 1.020 178.573 177.584 -0.051 0.000 1.053 12 A CA 0.020 52.030 52.037 -0.045 0.000 0.755 12 A CB 0.055 19.036 19.000 -0.031 0.000 0.978 12 A HN 0.798 nan 8.150 nan 0.000 0.507 13 Q N 1.572 121.341 119.800 -0.052 0.000 2.224 13 Q HA 0.025 4.363 4.340 -0.003 0.000 0.203 13 Q C 1.148 177.126 176.000 -0.037 0.000 0.970 13 Q CA 1.538 57.311 55.803 -0.050 0.000 0.865 13 Q CB -0.068 28.640 28.738 -0.049 0.000 0.922 13 Q HN 0.960 nan 8.270 nan 0.000 0.445 14 G N -0.340 108.441 108.800 -0.031 0.000 3.111 14 G HA2 0.085 4.043 3.960 -0.003 0.000 0.158 14 G HA3 0.085 4.043 3.960 -0.003 0.000 0.158 14 G C -1.464 173.423 174.900 -0.022 0.000 1.161 14 G CA -0.444 44.641 45.100 -0.025 0.000 1.025 14 G HN 0.053 nan 8.290 nan 0.000 0.619 15 D N 1.276 121.665 120.400 -0.020 0.000 2.346 15 D HA 0.144 4.782 4.640 -0.003 0.000 0.260 15 D C 1.969 178.259 176.300 -0.018 0.000 1.252 15 D CA -0.383 53.606 54.000 -0.018 0.000 0.895 15 D CB 0.540 41.331 40.800 -0.016 0.000 1.097 15 D HN 0.416 nan 8.370 nan 0.000 0.489 16 I N 1.313 121.872 120.570 -0.018 0.000 2.756 16 I HA -0.129 4.039 4.170 -0.003 0.000 0.262 16 I C 1.544 177.652 176.117 -0.015 0.000 1.225 16 I CA 1.145 62.435 61.300 -0.017 0.000 1.472 16 I CB -0.570 37.419 38.000 -0.018 0.000 1.094 16 I HN 0.328 nan 8.210 nan 0.000 0.454 17 T N -1.029 113.517 114.554 -0.014 0.000 3.067 17 T HA 0.434 4.782 4.350 -0.003 0.000 0.261 17 T C 0.904 175.597 174.700 -0.012 0.000 1.110 17 T CA 0.219 62.312 62.100 -0.012 0.000 1.113 17 T CB -0.238 68.623 68.868 -0.012 0.000 0.917 17 T HN 0.424 nan 8.240 nan 0.000 0.499 18 A N 2.160 124.973 122.820 -0.013 0.000 2.282 18 A HA 0.696 5.015 4.320 -0.003 0.000 0.319 18 A C -2.659 174.918 177.584 -0.012 0.000 1.121 18 A CA -2.131 49.898 52.037 -0.012 0.000 0.836 18 A CB 0.221 19.213 19.000 -0.013 0.000 1.146 18 A HN 0.194 nan 8.150 nan 0.000 0.494 19 P HA 0.253 nan 4.420 nan 0.000 0.263 19 P C 0.957 178.250 177.300 -0.013 0.000 1.195 19 P CA 1.982 65.075 63.100 -0.011 0.000 0.762 19 P CB 0.580 32.274 31.700 -0.010 0.000 0.799 20 G N 3.008 111.800 108.800 -0.013 0.000 2.189 20 G HA2 -0.292 3.667 3.960 -0.003 0.000 0.267 20 G HA3 -0.292 3.667 3.960 -0.003 0.000 0.267 20 G C 1.202 176.091 174.900 -0.019 0.000 0.975 20 G CA 0.332 45.422 45.100 -0.016 0.000 0.644 20 G HN 0.732 nan 8.290 nan 0.000 0.537 21 G N -0.087 108.702 108.800 -0.018 0.000 2.511 21 G HA2 0.368 4.326 3.960 -0.003 0.000 0.217 21 G HA3 0.368 4.326 3.960 -0.003 0.000 0.217 21 G C 1.503 176.390 174.900 -0.023 0.000 1.133 21 G CA 1.646 46.734 45.100 -0.020 0.000 0.792 21 G HN 1.533 nan 8.290 nan 0.000 0.539 22 A N 0.064 122.872 122.820 -0.021 0.000 2.345 22 A HA 0.417 4.736 4.320 -0.003 0.000 0.225 22 A C 1.214 178.784 177.584 -0.024 0.000 1.243 22 A CA -0.490 51.534 52.037 -0.021 0.000 0.875 22 A CB 0.015 19.005 19.000 -0.016 0.000 0.929 22 A HN 0.290 nan 8.150 nan 0.000 0.502 23 R N -0.126 120.358 120.500 -0.027 0.000 2.643 23 R HA 0.255 4.593 4.340 -0.003 0.000 0.270 23 R C 0.719 176.992 176.300 -0.044 0.000 1.061 23 R CA 0.052 56.133 56.100 -0.030 0.000 1.107 23 R CB 0.479 30.761 30.300 -0.030 0.000 0.999 23 R HN 0.354 nan 8.270 nan 0.000 0.460 24 R N 1.424 121.895 120.500 -0.048 0.000 2.195 24 R HA 0.200 4.538 4.340 -0.003 0.000 0.197 24 R C 0.293 176.541 176.300 -0.087 0.000 0.990 24 R CA 0.207 56.262 56.100 -0.076 0.000 1.048 24 R CB 0.298 30.560 30.300 -0.063 0.000 0.997 24 R HN 0.387 nan 8.270 nan 0.000 0.502 25 L N 0.871 122.059 121.223 -0.058 0.000 2.399 25 L HA 0.215 4.553 4.340 -0.003 0.000 0.266 25 L C 1.162 178.003 176.870 -0.049 0.000 1.114 25 L CA -0.068 54.740 54.840 -0.053 0.000 0.804 25 L CB 1.569 43.608 42.059 -0.034 0.000 1.146 25 L HN 0.152 nan 8.230 nan 0.000 0.451 26 T N -2.847 111.679 114.554 -0.048 0.000 3.040 26 T HA 0.450 4.798 4.350 -0.003 0.000 0.266 26 T C 0.428 175.111 174.700 -0.030 0.000 1.005 26 T CA 0.166 62.242 62.100 -0.040 0.000 0.906 26 T CB 0.735 69.576 68.868 -0.046 0.000 1.082 26 T HN 0.801 nan 8.240 nan 0.000 0.531 27 G N 0.244 109.028 108.800 -0.026 0.000 2.500 27 G HA2 0.371 4.329 3.960 -0.003 0.000 0.299 27 G HA3 0.371 4.329 3.960 -0.003 0.000 0.299 27 G C -2.175 172.715 174.900 -0.016 0.000 1.242 27 G CA -0.611 44.478 45.100 -0.019 0.000 0.859 27 G HN 0.148 nan 8.290 nan 0.000 0.481 28 D N 0.148 120.541 120.400 -0.012 0.000 2.304 28 D HA 0.235 4.873 4.640 -0.003 0.000 0.250 28 D C 0.348 176.644 176.300 -0.007 0.000 1.107 28 D CA -0.293 53.702 54.000 -0.008 0.000 0.885 28 D CB 1.443 42.240 40.800 -0.006 0.000 1.192 28 D HN 0.202 nan 8.370 nan 0.000 0.436 29 Q N 2.108 121.906 119.800 -0.004 0.000 2.360 29 Q HA 0.006 4.344 4.340 -0.003 0.000 0.202 29 Q C 1.707 177.709 176.000 0.002 0.000 0.915 29 Q CA 0.258 56.061 55.803 -0.000 0.000 0.943 29 Q CB 0.058 28.798 28.738 0.003 0.000 1.064 29 Q HN 0.550 nan 8.270 nan 0.000 0.511 30 T N 1.583 116.137 114.554 0.001 0.000 2.624 30 T HA -0.232 4.116 4.350 -0.003 0.000 0.268 30 T C 1.882 176.582 174.700 -0.000 0.000 1.041 30 T CA 1.992 64.092 62.100 0.000 0.000 1.159 30 T CB -0.232 68.635 68.868 -0.001 0.000 0.863 30 T HN 0.452 nan 8.240 nan 0.000 0.434 31 A N 1.474 124.293 122.820 -0.001 0.000 1.883 31 A HA 0.113 4.431 4.320 -0.003 0.000 0.217 31 A C 2.685 180.270 177.584 0.001 0.000 1.186 31 A CA 2.037 54.074 52.037 -0.001 0.000 0.624 31 A CB -1.215 17.784 19.000 -0.002 0.000 0.822 31 A HN 0.543 nan 8.150 nan 0.000 0.444 32 A N -0.949 121.874 122.820 0.005 0.000 1.933 32 A HA -0.031 4.287 4.320 -0.003 0.000 0.218 32 A C 2.084 179.677 177.584 0.015 0.000 1.175 32 A CA 1.738 53.782 52.037 0.013 0.000 0.628 32 A CB -0.524 18.486 19.000 0.016 0.000 0.814 32 A HN 0.448 nan 8.150 nan 0.000 0.444 33 L N -0.352 120.877 121.223 0.011 0.000 2.056 33 L HA -0.077 4.261 4.340 -0.003 0.000 0.207 33 L C 2.566 179.434 176.870 -0.003 0.000 1.078 33 L CA 1.613 56.458 54.840 0.008 0.000 0.749 33 L CB -0.583 41.480 42.059 0.008 0.000 0.901 33 L HN 0.326 nan 8.230 nan 0.000 0.433 34 R N -0.463 120.033 120.500 -0.005 0.000 2.091 34 R HA -0.163 4.175 4.340 -0.003 0.000 0.238 34 R C 1.489 177.778 176.300 -0.018 0.000 1.136 34 R CA 1.546 57.639 56.100 -0.013 0.000 0.959 34 R CB -0.442 29.852 30.300 -0.010 0.000 0.856 34 R HN 0.416 nan 8.270 nan 0.000 0.437 35 D N -0.379 120.014 120.400 -0.011 0.000 2.371 35 D HA -0.022 4.616 4.640 -0.003 0.000 0.221 35 D C 1.048 177.333 176.300 -0.025 0.000 0.986 35 D CA 0.797 54.788 54.000 -0.015 0.000 0.899 35 D CB 0.223 41.023 40.800 -0.001 0.000 0.902 35 D HN 0.064 nan 8.370 nan 0.000 0.530 36 S N -0.303 115.382 115.700 -0.025 0.000 2.535 36 S HA 0.160 4.628 4.470 -0.003 0.000 0.214 36 S C 0.900 175.449 174.600 -0.086 0.000 0.980 36 S CA -0.207 57.964 58.200 -0.048 0.000 0.907 36 S CB 0.711 63.908 63.200 -0.005 0.000 0.790 36 S HN 0.169 nan 8.310 nan 0.000 0.510 37 L N 1.936 123.116 121.223 -0.071 0.000 2.265 37 L HA 0.568 4.906 4.340 -0.003 0.000 0.288 37 L C 0.034 176.839 176.870 -0.108 0.000 1.058 37 L CA -0.262 54.526 54.840 -0.085 0.000 0.809 37 L CB 1.391 43.414 42.059 -0.061 0.000 1.179 37 L HN 0.007 nan 8.230 nan 0.000 0.429 38 S N 0.857 116.467 115.700 -0.150 0.000 2.566 38 S HA 0.287 4.755 4.470 -0.003 0.000 0.273 38 S C -0.367 174.057 174.600 -0.292 0.000 1.157 38 S CA -0.802 57.294 58.200 -0.174 0.000 0.938 38 S CB 1.268 64.377 63.200 -0.152 0.000 1.087 38 S HN 0.711 nan 8.310 nan 0.000 0.474 39 D N 2.871 123.093 120.400 -0.296 0.000 2.340 39 D HA 0.093 4.731 4.640 -0.003 0.000 0.217 39 D C 0.587 176.701 176.300 -0.309 0.000 1.081 39 D CA -0.232 53.475 54.000 -0.489 0.000 0.842 39 D CB -0.170 40.470 40.800 -0.266 0.000 0.934 39 D HN 0.701 nan 8.370 nan 0.000 0.511 40 K N 0.451 120.757 120.400 -0.157 0.000 2.397 40 K HA 0.215 4.533 4.320 -0.003 0.000 0.265 40 K C -2.507 174.156 176.600 0.105 0.000 0.982 40 K CA -1.204 55.068 56.287 -0.024 0.000 0.931 40 K CB -0.311 32.169 32.500 -0.034 0.000 0.943 40 K HN -0.150 nan 8.250 nan 0.000 0.501 41 P HA 0.041 nan 4.420 nan 0.000 0.271 41 P C -1.192 176.157 177.300 0.081 0.000 1.216 41 P CA -0.236 62.944 63.100 0.134 0.000 0.776 41 P CB 1.099 32.832 31.700 0.055 0.000 0.881 42 A N 2.931 125.782 122.820 0.052 0.000 2.301 42 A HA 0.209 4.527 4.320 -0.003 0.000 0.298 42 A C 1.324 178.890 177.584 -0.031 0.000 1.185 42 A CA -0.348 51.692 52.037 0.006 0.000 0.830 42 A CB 0.113 19.107 19.000 -0.011 0.000 1.112 42 A HN 0.606 nan 8.150 nan 0.000 0.508 43 K N 1.899 122.276 120.400 -0.038 0.000 2.137 43 K HA -0.015 4.303 4.320 -0.003 0.000 0.202 43 K C -0.031 176.503 176.600 -0.110 0.000 1.052 43 K CA 0.939 57.201 56.287 -0.042 0.000 0.961 43 K CB -0.015 32.477 32.500 -0.013 0.000 0.741 43 K HN 0.828 nan 8.250 nan 0.000 0.452 44 N N -0.083 118.503 118.700 -0.191 0.000 2.405 44 N HA 0.368 5.106 4.740 -0.003 0.000 0.285 44 N C -1.192 174.123 175.510 -0.325 0.000 1.262 44 N CA -0.560 52.216 53.050 -0.456 0.000 0.773 44 N CB 2.089 40.014 38.487 -0.937 0.000 1.490 44 N HN -0.045 nan 8.380 nan 0.000 0.486 45 I N 1.453 121.798 120.570 -0.374 0.000 2.548 45 I HA 0.393 4.561 4.170 -0.003 0.000 0.287 45 I C -0.863 175.089 176.117 -0.276 0.000 1.103 45 I CA -0.467 60.717 61.300 -0.194 0.000 1.049 45 I CB 2.092 40.092 38.000 -0.001 0.000 1.232 45 I HN 0.294 nan 8.210 nan 0.000 0.429 46 I N 7.003 127.470 120.570 -0.172 0.000 2.354 46 I HA 0.298 4.467 4.170 -0.003 0.000 0.286 46 I C -0.834 175.187 176.117 -0.159 0.000 1.007 46 I CA -0.695 60.511 61.300 -0.156 0.000 1.167 46 I CB 1.718 39.700 38.000 -0.030 0.000 1.320 46 I HN 0.294 nan 8.210 nan 0.000 0.458 47 L N 8.393 129.473 121.223 -0.238 0.000 2.265 47 L HA 0.494 4.832 4.340 -0.003 0.000 0.289 47 L C -1.051 175.709 176.870 -0.185 0.000 1.033 47 L CA -0.207 54.516 54.840 -0.195 0.000 0.814 47 L CB 0.806 42.760 42.059 -0.175 0.000 1.203 47 L HN 0.366 nan 8.230 nan 0.000 0.423 48 L N 6.653 127.772 121.223 -0.174 0.000 2.296 48 L HA 0.489 4.827 4.340 -0.003 0.000 0.286 48 L C -0.384 176.367 176.870 -0.199 0.000 1.023 48 L CA -0.387 54.357 54.840 -0.160 0.000 0.812 48 L CB 1.544 43.517 42.059 -0.142 0.000 1.223 48 L HN 0.499 nan 8.230 nan 0.000 0.421 49 I N 2.514 122.978 120.570 -0.176 0.000 2.406 49 I HA 0.414 4.583 4.170 -0.003 0.000 0.290 49 I C 0.686 176.727 176.117 -0.127 0.000 0.999 49 I CA -0.383 60.801 61.300 -0.193 0.000 1.124 49 I CB 1.817 39.710 38.000 -0.178 0.000 1.289 49 I HN 0.577 nan 8.210 nan 0.000 0.441 50 G N 4.731 113.445 108.800 -0.144 0.000 2.377 50 G HA2 0.194 4.152 3.960 -0.003 0.000 0.316 50 G HA3 0.194 4.152 3.960 -0.003 0.000 0.316 50 G C -0.382 174.449 174.900 -0.114 0.000 1.115 50 G CA -0.321 44.704 45.100 -0.126 0.000 0.952 50 G HN 0.568 nan 8.290 nan 0.000 0.441 51 D N 2.038 122.401 120.400 -0.061 0.000 2.358 51 D HA 0.346 4.984 4.640 -0.003 0.000 0.258 51 D C 1.434 177.667 176.300 -0.112 0.000 1.223 51 D CA 1.309 55.275 54.000 -0.057 0.000 0.886 51 D CB 0.908 41.766 40.800 0.097 0.000 1.120 51 D HN 0.805 nan 8.370 nan 0.000 0.482 52 G N 4.179 112.795 108.800 -0.307 0.000 2.143 52 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.249 52 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.249 52 G C 0.711 175.563 174.900 -0.081 0.000 0.981 52 G CA 0.301 45.309 45.100 -0.154 0.000 0.665 52 G HN 0.567 nan 8.290 nan 0.000 0.528 53 M N 2.227 121.751 119.600 -0.127 0.000 3.436 53 M HA 0.416 4.894 4.480 -0.003 0.000 0.240 53 M C 1.171 177.434 176.300 -0.061 0.000 1.469 53 M CA 0.548 55.796 55.300 -0.088 0.000 1.622 53 M CB -0.707 31.825 32.600 -0.113 0.000 1.098 53 M HN 0.298 nan 8.290 nan 0.000 0.568 54 G N 1.070 109.861 108.800 -0.015 0.000 2.588 54 G HA2 0.080 4.038 3.960 -0.003 0.000 0.281 54 G HA3 0.080 4.038 3.960 -0.003 0.000 0.281 54 G C 0.370 175.285 174.900 0.027 0.000 1.236 54 G CA -0.448 44.663 45.100 0.019 0.000 0.969 54 G HN 0.619 nan 8.290 nan 0.000 0.504 55 D N -0.584 119.841 120.400 0.043 0.000 2.158 55 D HA -0.182 4.456 4.640 -0.003 0.000 0.197 55 D C 2.483 178.811 176.300 0.046 0.000 0.995 55 D CA 1.725 55.751 54.000 0.043 0.000 0.846 55 D CB 0.053 40.882 40.800 0.049 0.000 0.941 55 D HN 0.306 nan 8.370 nan 0.000 0.456 56 S N 0.478 116.205 115.700 0.046 0.000 2.368 56 S HA -0.191 4.277 4.470 -0.003 0.000 0.225 56 S C 1.784 176.405 174.600 0.035 0.000 1.030 56 S CA 1.294 59.516 58.200 0.037 0.000 0.999 56 S CB 0.038 63.257 63.200 0.033 0.000 0.844 56 S HN 0.071 nan 8.310 nan 0.000 0.459 57 E N 0.985 121.206 120.200 0.034 0.000 2.150 57 E HA 0.012 4.360 4.350 -0.003 0.000 0.193 57 E C 1.878 178.513 176.600 0.058 0.000 0.985 57 E CA 1.092 57.509 56.400 0.029 0.000 0.814 57 E CB -0.263 29.439 29.700 0.003 0.000 0.752 57 E HN 0.615 nan 8.360 nan 0.000 0.466 58 I N 0.261 120.873 120.570 0.070 0.000 2.252 58 I HA -0.232 3.936 4.170 -0.003 0.000 0.245 58 I C 1.972 178.198 176.117 0.182 0.000 1.102 58 I CA 1.222 62.610 61.300 0.145 0.000 1.385 58 I CB -0.428 37.640 38.000 0.113 0.000 1.064 58 I HN 0.095 nan 8.210 nan 0.000 0.414 59 T N 0.952 115.565 114.554 0.098 0.000 2.708 59 T HA -0.136 4.213 4.350 -0.003 0.000 0.266 59 T C 2.114 176.854 174.700 0.067 0.000 1.037 59 T CA 1.470 63.608 62.100 0.063 0.000 1.146 59 T CB -0.344 68.549 68.868 0.042 0.000 0.865 59 T HN 0.459 nan 8.240 nan 0.000 0.435 60 A N 1.399 124.264 122.820 0.076 0.000 1.933 60 A HA 0.159 4.477 4.320 -0.003 0.000 0.218 60 A C 2.601 180.273 177.584 0.147 0.000 1.175 60 A CA 1.818 53.907 52.037 0.087 0.000 0.628 60 A CB -0.997 18.036 19.000 0.056 0.000 0.814 60 A HN 0.515 nan 8.150 nan 0.000 0.444 61 A N -0.655 122.277 122.820 0.186 0.000 1.929 61 A HA -0.059 4.260 4.320 -0.003 0.000 0.216 61 A C 2.229 179.992 177.584 0.299 0.000 1.176 61 A CA 1.415 53.632 52.037 0.300 0.000 0.628 61 A CB -0.432 18.769 19.000 0.335 0.000 0.816 61 A HN 0.538 nan 8.150 nan 0.000 0.444 62 R N -0.077 120.459 120.500 0.059 0.000 2.070 62 R HA -0.163 4.175 4.340 -0.003 0.000 0.233 62 R C 1.854 178.059 176.300 -0.158 0.000 1.137 62 R CA 1.757 57.598 56.100 -0.432 0.000 0.945 62 R CB -0.373 29.656 30.300 -0.451 0.000 0.845 62 R HN 0.491 nan 8.270 nan 0.000 0.430 63 N N 0.088 118.771 118.700 -0.028 0.000 2.060 63 N HA -0.252 4.486 4.740 -0.003 0.000 0.195 63 N C 1.524 177.065 175.510 0.052 0.000 1.028 63 N CA 1.688 54.743 53.050 0.010 0.000 0.861 63 N CB -0.764 37.751 38.487 0.046 0.000 1.029 63 N HN 0.326 nan 8.380 nan 0.000 0.428 64 Y N 0.976 121.298 120.300 0.037 0.000 2.092 64 Y HA -0.073 4.475 4.550 -0.003 0.000 0.282 64 Y C 2.313 178.271 175.900 0.096 0.000 1.126 64 Y CA 2.141 60.290 58.100 0.082 0.000 1.111 64 Y CB -0.594 37.959 38.460 0.154 0.000 0.987 64 Y HN 0.082 nan 8.280 nan 0.000 0.489 65 A N -0.555 122.480 122.820 0.358 0.000 2.014 65 A HA -0.051 4.267 4.320 -0.003 0.000 0.218 65 A C 1.770 179.399 177.584 0.075 0.000 1.163 65 A CA 1.760 53.976 52.037 0.298 0.000 0.652 65 A CB -0.234 19.078 19.000 0.520 0.000 0.808 65 A HN 0.579 nan 8.150 nan 0.000 0.449 66 E N -1.737 118.435 120.200 -0.047 0.000 2.541 66 E HA 0.322 4.670 4.350 -0.003 0.000 0.219 66 E C 0.688 177.233 176.600 -0.091 0.000 0.922 66 E CA 0.654 56.995 56.400 -0.098 0.000 1.095 66 E CB 0.619 30.175 29.700 -0.240 0.000 1.112 66 E HN 0.721 nan 8.360 nan 0.000 0.516 67 G N 1.264 110.010 108.800 -0.090 0.000 2.692 67 G HA2 -0.138 3.821 3.960 -0.003 0.000 0.686 67 G HA3 -0.138 3.821 3.960 -0.003 0.000 0.686 67 G C 0.805 175.664 174.900 -0.069 0.000 1.243 67 G CA -0.089 44.968 45.100 -0.072 0.000 0.782 67 G HN 0.199 nan 8.290 nan 0.000 0.625 68 A N 0.520 123.312 122.820 -0.047 0.000 1.927 68 A HA 0.172 4.491 4.320 -0.003 0.000 0.220 68 A C 2.658 180.221 177.584 -0.035 0.000 1.185 68 A CA 2.764 54.779 52.037 -0.037 0.000 0.639 68 A CB -0.624 18.363 19.000 -0.022 0.000 0.820 68 A HN 2.443 nan 8.150 nan 0.000 0.451 69 G N -0.915 107.866 108.800 -0.032 0.000 3.181 69 G HA2 0.416 4.374 3.960 -0.003 0.000 0.219 69 G HA3 0.416 4.374 3.960 -0.003 0.000 0.219 69 G C 0.706 175.597 174.900 -0.016 0.000 1.182 69 G CA 0.568 45.654 45.100 -0.023 0.000 0.791 69 G HN 0.749 nan 8.290 nan 0.000 0.537 70 G N -0.374 108.406 108.800 -0.033 0.000 2.570 70 G HA2 0.441 4.400 3.960 -0.003 0.000 0.276 70 G HA3 0.441 4.400 3.960 -0.003 0.000 0.276 70 G C -1.043 173.893 174.900 0.061 0.000 1.346 70 G CA -0.580 44.507 45.100 -0.021 0.000 1.034 70 G HN 0.325 nan 8.290 nan 0.000 0.512 71 F N -1.125 118.732 119.950 -0.154 0.000 2.651 71 F HA 0.515 5.040 4.527 -0.003 0.000 0.329 71 F C -1.728 174.038 175.800 -0.058 0.000 1.186 71 F CA -1.688 56.249 58.000 -0.105 0.000 1.046 71 F CB 1.193 40.170 39.000 -0.038 0.000 1.296 71 F HN 0.270 nan 8.300 nan 0.000 0.497 72 F N 6.022 125.689 119.950 -0.471 0.000 2.471 72 F HA 0.320 4.845 4.527 -0.003 0.000 0.365 72 F C 1.362 176.641 175.800 -0.869 0.000 1.095 72 F CA -0.363 57.359 58.000 -0.464 0.000 1.174 72 F CB 1.177 39.992 39.000 -0.308 0.000 1.105 72 F HN 0.500 nan 8.300 nan 0.000 0.535 73 K N 2.079 122.280 120.400 -0.331 0.000 2.211 73 K HA -0.096 4.222 4.320 -0.003 0.000 0.204 73 K C 1.963 178.405 176.600 -0.265 0.000 1.047 73 K CA 1.266 57.369 56.287 -0.307 0.000 0.935 73 K CB -0.371 32.102 32.500 -0.045 0.000 0.728 73 K HN 0.799 nan 8.250 nan 0.000 0.452 74 G N -0.320 108.347 108.800 -0.223 0.000 2.765 74 G HA2 -0.001 3.958 3.960 -0.003 0.000 0.218 74 G HA3 -0.001 3.958 3.960 -0.003 0.000 0.218 74 G C 1.464 176.247 174.900 -0.195 0.000 1.271 74 G CA 0.015 45.002 45.100 -0.189 0.000 0.865 74 G HN 0.111 nan 8.290 nan 0.000 0.604 75 I N 1.710 122.149 120.570 -0.217 0.000 2.145 75 I HA -0.217 3.951 4.170 -0.003 0.000 0.244 75 I C 1.802 177.863 176.117 -0.093 0.000 1.075 75 I CA 1.601 62.799 61.300 -0.170 0.000 1.332 75 I CB -0.108 37.753 38.000 -0.232 0.000 1.033 75 I HN 0.118 nan 8.210 nan 0.000 0.410 76 D N 0.523 120.847 120.400 -0.127 0.000 2.348 76 D HA 0.060 4.698 4.640 -0.003 0.000 0.211 76 D C 1.997 178.319 176.300 0.036 0.000 0.998 76 D CA 0.840 54.803 54.000 -0.062 0.000 0.873 76 D CB 0.138 40.894 40.800 -0.074 0.000 0.925 76 D HN 0.331 nan 8.370 nan 0.000 0.524 77 A N 0.324 123.092 122.820 -0.085 0.000 2.167 77 A HA 0.045 4.363 4.320 -0.003 0.000 0.214 77 A C 0.941 178.580 177.584 0.092 0.000 1.151 77 A CA 0.062 52.178 52.037 0.131 0.000 0.735 77 A CB -0.308 18.730 19.000 0.064 0.000 0.802 77 A HN 0.106 nan 8.150 nan 0.000 0.467 78 L N 0.969 122.221 121.223 0.049 0.000 2.410 78 L HA 0.170 4.509 4.340 -0.003 0.000 0.273 78 L C -0.926 176.010 176.870 0.109 0.000 1.144 78 L CA -1.008 53.880 54.840 0.081 0.000 0.863 78 L CB 0.429 42.522 42.059 0.057 0.000 1.140 78 L HN 0.133 nan 8.230 nan 0.000 0.463 79 P HA -0.075 nan 4.420 nan 0.000 0.220 79 P C 0.187 177.533 177.300 0.077 0.000 1.152 79 P CA 0.922 64.090 63.100 0.113 0.000 0.812 79 P CB 0.474 32.256 31.700 0.137 0.000 0.792 80 L N 1.192 122.456 121.223 0.069 0.000 2.257 80 L HA 0.338 4.676 4.340 -0.003 0.000 0.290 80 L C 0.527 177.413 176.870 0.027 0.000 1.044 80 L CA -0.369 54.494 54.840 0.038 0.000 0.810 80 L CB 1.241 43.314 42.059 0.024 0.000 1.193 80 L HN -0.016 nan 8.230 nan 0.000 0.425 81 T N -0.232 114.335 114.554 0.021 0.000 2.907 81 T HA 0.903 5.251 4.350 -0.003 0.000 0.292 81 T C -0.073 174.631 174.700 0.007 0.000 1.043 81 T CA -0.577 61.527 62.100 0.007 0.000 1.003 81 T CB 2.530 71.407 68.868 0.016 0.000 1.084 81 T HN 0.658 nan 8.240 nan 0.000 0.483 82 G N 0.316 109.110 108.800 -0.009 0.000 2.815 82 G HA2 0.624 4.582 3.960 -0.003 0.000 0.305 82 G HA3 0.624 4.582 3.960 -0.003 0.000 0.305 82 G C -2.072 172.831 174.900 0.006 0.000 1.277 82 G CA -0.940 44.167 45.100 0.011 0.000 0.795 82 G HN 0.743 nan 8.290 nan 0.000 0.528 83 Q N -0.474 119.355 119.800 0.050 0.000 2.289 83 Q HA 0.547 4.885 4.340 -0.003 0.000 0.270 83 Q C -1.558 174.568 176.000 0.210 0.000 1.038 83 Q CA -0.775 55.084 55.803 0.092 0.000 0.812 83 Q CB 2.573 31.373 28.738 0.102 0.000 1.300 83 Q HN 0.725 nan 8.270 nan 0.000 0.427 84 Y N -1.179 119.184 120.300 0.105 0.000 2.536 84 Y HA 0.854 5.402 4.550 -0.003 0.000 0.347 84 Y C -0.421 175.568 175.900 0.148 0.000 1.000 84 Y CA -1.902 56.270 58.100 0.119 0.000 1.051 84 Y CB 0.430 38.959 38.460 0.115 0.000 1.259 84 Y HN 0.557 nan 8.280 nan 0.000 0.468 85 T N -0.251 114.396 114.554 0.155 0.000 2.922 85 T HA 0.478 4.826 4.350 -0.003 0.000 0.285 85 T C -0.551 173.994 174.700 -0.258 0.000 1.005 85 T CA -0.166 61.914 62.100 -0.033 0.000 1.061 85 T CB 0.631 69.567 68.868 0.114 0.000 1.007 85 T HN 0.977 nan 8.240 nan 0.000 0.502 86 H N -1.142 117.897 119.070 -0.053 0.000 2.885 86 H HA 0.306 4.860 4.556 -0.003 0.000 0.237 86 H C -0.401 174.877 175.328 -0.083 0.000 1.229 86 H CA -1.210 54.734 56.048 -0.173 0.000 0.947 86 H CB -1.394 28.322 29.762 -0.077 0.000 2.223 86 H HN 0.718 nan 8.280 nan 0.000 0.628 87 Y N 0.518 120.761 120.300 -0.096 0.000 2.550 87 Y HA 0.546 5.095 4.550 -0.003 0.000 0.343 87 Y C 0.438 176.320 175.900 -0.030 0.000 1.245 87 Y CA -0.648 57.432 58.100 -0.033 0.000 1.462 87 Y CB 0.429 38.859 38.460 -0.050 0.000 1.340 87 Y HN 0.327 nan 8.280 nan 0.000 0.604 88 A N 3.488 126.375 122.820 0.112 0.000 2.806 88 A HA 0.867 5.186 4.320 -0.003 0.000 0.254 88 A C -1.007 176.617 177.584 0.066 0.000 1.437 88 A CA -1.086 50.965 52.037 0.024 0.000 0.903 88 A CB 0.620 19.630 19.000 0.017 0.000 1.609 88 A HN 0.807 nan 8.150 nan 0.000 0.505 89 L N 0.274 121.512 121.223 0.024 0.000 2.409 89 L HA 0.360 4.698 4.340 -0.003 0.000 0.262 89 L C -0.366 176.513 176.870 0.015 0.000 0.992 89 L CA -0.879 53.970 54.840 0.015 0.000 0.817 89 L CB 1.871 43.940 42.059 0.016 0.000 1.350 89 L HN 0.776 nan 8.230 nan 0.000 0.411 90 N N 2.259 120.945 118.700 -0.022 0.000 2.475 90 N HA 0.015 4.753 4.740 -0.003 0.000 0.267 90 N C 0.568 176.058 175.510 -0.033 0.000 1.169 90 N CA 0.220 53.256 53.050 -0.023 0.000 0.947 90 N CB 1.529 39.990 38.487 -0.043 0.000 1.061 90 N HN 0.671 nan 8.380 nan 0.000 0.466 91 K N 3.390 123.754 120.400 -0.061 0.000 2.032 91 K HA -0.146 4.173 4.320 -0.003 0.000 0.209 91 K C 1.246 177.759 176.600 -0.145 0.000 1.048 91 K CA 1.223 57.402 56.287 -0.179 0.000 0.927 91 K CB 0.209 32.444 32.500 -0.442 0.000 0.712 91 K HN 0.461 nan 8.250 nan 0.000 0.441 92 K N -0.196 120.139 120.400 -0.108 0.000 2.001 92 K HA -0.093 4.225 4.320 -0.003 0.000 0.208 92 K C 2.311 178.884 176.600 -0.044 0.000 1.048 92 K CA 2.100 58.344 56.287 -0.072 0.000 0.932 92 K CB -0.844 31.622 32.500 -0.057 0.000 0.715 92 K HN 0.438 nan 8.250 nan 0.000 0.437 93 T N -2.966 111.565 114.554 -0.039 0.000 3.035 93 T HA 0.165 4.513 4.350 -0.003 0.000 0.259 93 T C 1.526 176.214 174.700 -0.019 0.000 1.078 93 T CA 1.027 63.113 62.100 -0.024 0.000 1.132 93 T CB 0.062 68.917 68.868 -0.022 0.000 0.900 93 T HN 0.375 nan 8.240 nan 0.000 0.480 94 G N 1.434 110.216 108.800 -0.030 0.000 2.179 94 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.260 94 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.260 94 G C 0.009 174.896 174.900 -0.020 0.000 0.977 94 G CA 0.325 45.412 45.100 -0.022 0.000 0.641 94 G HN 0.692 nan 8.290 nan 0.000 0.533 95 K N 0.852 121.229 120.400 -0.037 0.000 2.118 95 K HA 0.463 4.781 4.320 -0.003 0.000 0.264 95 K C -2.325 174.205 176.600 -0.116 0.000 1.000 95 K CA -1.969 54.280 56.287 -0.063 0.000 0.929 95 K CB 0.786 33.251 32.500 -0.058 0.000 1.021 95 K HN -0.021 nan 8.250 nan 0.000 0.463 96 P HA -0.106 nan 4.420 nan 0.000 0.265 96 P C -1.020 175.970 177.300 -0.516 0.000 1.187 96 P CA 0.415 63.307 63.100 -0.347 0.000 0.766 96 P CB 0.401 31.724 31.700 -0.629 0.000 0.820 97 D N 2.006 122.204 120.400 -0.336 0.000 2.464 97 D HA 0.127 4.765 4.640 -0.003 0.000 0.243 97 D C 0.446 176.625 176.300 -0.201 0.000 1.104 97 D CA -0.486 53.356 54.000 -0.262 0.000 0.883 97 D CB 0.159 40.915 40.800 -0.073 0.000 1.050 97 D HN 0.233 nan 8.370 nan 0.000 0.524 98 Y N 1.273 121.616 120.300 0.072 0.000 2.228 98 Y HA -0.137 4.411 4.550 -0.003 0.000 0.285 98 Y C 1.222 177.194 175.900 0.120 0.000 1.178 98 Y CA 0.651 58.800 58.100 0.082 0.000 1.202 98 Y CB -0.201 38.277 38.460 0.030 0.000 0.974 98 Y HN 0.155 nan 8.280 nan 0.000 0.527 99 V N 0.614 120.655 119.914 0.212 0.000 2.357 99 V HA 0.246 4.364 4.120 -0.003 0.000 0.284 99 V C 0.274 176.456 176.094 0.146 0.000 1.018 99 V CA -0.917 61.500 62.300 0.195 0.000 0.841 99 V CB 1.319 33.230 31.823 0.148 0.000 0.991 99 V HN 0.110 nan 8.190 nan 0.000 0.437 100 T N 3.323 117.994 114.554 0.194 0.000 2.902 100 T HA 0.383 4.731 4.350 -0.003 0.000 0.280 100 T C -0.293 174.475 174.700 0.113 0.000 0.992 100 T CA -0.577 61.608 62.100 0.140 0.000 1.015 100 T CB 1.157 70.138 68.868 0.187 0.000 1.044 100 T HN 0.913 nan 8.240 nan 0.000 0.520 101 D N 0.496 120.945 120.400 0.082 0.000 2.549 101 D HA 0.264 4.902 4.640 -0.003 0.000 0.270 101 D C 1.177 177.584 176.300 0.177 0.000 1.181 101 D CA -0.513 53.555 54.000 0.114 0.000 1.070 101 D CB 0.673 41.494 40.800 0.035 0.000 1.154 101 D HN 0.441 nan 8.370 nan 0.000 0.602 102 S N -1.199 114.659 115.700 0.263 0.000 2.453 102 S HA -0.012 4.456 4.470 -0.003 0.000 0.231 102 S C 1.823 176.429 174.600 0.009 0.000 1.005 102 S CA 1.202 59.547 58.200 0.241 0.000 0.949 102 S CB -0.667 62.729 63.200 0.327 0.000 0.774 102 S HN 0.570 nan 8.310 nan 0.000 0.510 103 A N 1.278 124.066 122.820 -0.052 0.000 1.855 103 A HA 0.415 4.733 4.320 -0.003 0.000 0.213 103 A C 2.465 179.911 177.584 -0.231 0.000 1.195 103 A CA 1.367 53.301 52.037 -0.172 0.000 0.610 103 A CB -1.400 17.507 19.000 -0.156 0.000 0.837 103 A HN 0.705 nan 8.150 nan 0.000 0.444 104 A N 0.455 123.166 122.820 -0.182 0.000 1.933 104 A HA -0.092 4.226 4.320 -0.003 0.000 0.218 104 A C 2.499 179.961 177.584 -0.203 0.000 1.175 104 A CA 2.395 54.306 52.037 -0.210 0.000 0.628 104 A CB -0.896 18.015 19.000 -0.148 0.000 0.814 104 A HN 0.896 nan 8.150 nan 0.000 0.444 105 S N 0.149 115.776 115.700 -0.121 0.000 2.371 105 S HA 0.092 4.560 4.470 -0.003 0.000 0.224 105 S C 2.149 176.523 174.600 -0.377 0.000 1.029 105 S CA 1.165 59.319 58.200 -0.078 0.000 0.978 105 S CB -0.766 62.522 63.200 0.147 0.000 0.833 105 S HN 0.878 nan 8.310 nan 0.000 0.466 106 A N 1.771 124.186 122.820 -0.676 0.000 1.933 106 A HA -0.038 4.280 4.320 -0.003 0.000 0.218 106 A C 2.387 179.237 177.584 -1.224 0.000 1.175 106 A CA 2.081 53.166 52.037 -1.587 0.000 0.628 106 A CB -1.665 16.780 19.000 -0.925 0.000 0.814 106 A HN 0.558 nan 8.150 nan 0.000 0.444 107 T N 0.200 114.348 114.554 -0.677 0.000 2.746 107 T HA -0.018 4.331 4.350 -0.003 0.000 0.267 107 T C 2.234 176.646 174.700 -0.479 0.000 1.039 107 T CA 1.492 63.281 62.100 -0.519 0.000 1.142 107 T CB -0.450 68.181 68.868 -0.394 0.000 0.866 107 T HN 0.617 nan 8.240 nan 0.000 0.444 108 A N 1.441 124.022 122.820 -0.398 0.000 1.892 108 A HA -0.146 4.172 4.320 -0.003 0.000 0.218 108 A C 2.137 179.651 177.584 -0.118 0.000 1.188 108 A CA 2.056 53.944 52.037 -0.248 0.000 0.631 108 A CB -1.074 17.826 19.000 -0.167 0.000 0.822 108 A HN 0.880 nan 8.150 nan 0.000 0.447 109 W N 0.661 121.935 121.300 -0.044 0.000 2.737 109 W HA 0.115 4.774 4.660 -0.003 0.000 0.262 109 W C 1.754 178.341 176.519 0.114 0.000 1.282 109 W CA 1.042 58.428 57.345 0.069 0.000 1.386 109 W CB -0.849 28.683 29.460 0.120 0.000 1.099 109 W HN 0.305 nan 8.180 nan 0.000 0.621 110 S N -0.276 115.250 115.700 -0.290 0.000 2.501 110 S HA -0.006 4.463 4.470 -0.003 0.000 0.220 110 S C 1.502 176.000 174.600 -0.171 0.000 0.997 110 S CA 1.061 59.202 58.200 -0.098 0.000 0.919 110 S CB -0.834 62.188 63.200 -0.297 0.000 0.778 110 S HN 0.385 nan 8.310 nan 0.000 0.523 111 T N -4.010 110.210 114.554 -0.557 0.000 2.986 111 T HA 0.527 4.876 4.350 -0.003 0.000 0.264 111 T C 1.509 175.228 174.700 -1.635 0.000 0.964 111 T CA 0.655 62.158 62.100 -0.994 0.000 0.895 111 T CB 0.114 68.676 68.868 -0.510 0.000 1.163 111 T HN 1.103 nan 8.240 nan 0.000 0.517 112 G N 0.850 108.972 108.800 -1.129 0.000 2.162 112 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.260 112 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.260 112 G C 0.059 174.813 174.900 -0.243 0.000 0.976 112 G CA 0.219 44.956 45.100 -0.605 0.000 0.655 112 G HN 1.258 nan 8.290 nan 0.000 0.533 113 V N 0.411 120.102 119.914 -0.372 0.000 2.656 113 V HA 0.694 4.812 4.120 -0.003 0.000 0.307 113 V C 0.140 176.071 176.094 -0.272 0.000 1.051 113 V CA -1.301 60.818 62.300 -0.301 0.000 0.893 113 V CB 1.611 33.124 31.823 -0.517 0.000 0.999 113 V HN 0.192 nan 8.190 nan 0.000 0.426 114 K N 2.994 123.278 120.400 -0.194 0.000 2.219 114 K HA 0.462 4.780 4.320 -0.003 0.000 0.258 114 K C -0.085 176.409 176.600 -0.176 0.000 1.008 114 K CA 0.048 56.224 56.287 -0.185 0.000 0.928 114 K CB 1.403 33.821 32.500 -0.137 0.000 0.983 114 K HN 0.876 nan 8.250 nan 0.000 0.484 115 T N -0.020 114.434 114.554 -0.166 0.000 2.671 115 T HA 0.419 4.767 4.350 -0.003 0.000 0.300 115 T C -1.469 173.173 174.700 -0.096 0.000 1.238 115 T CA -0.757 61.251 62.100 -0.154 0.000 1.020 115 T CB 0.348 69.049 68.868 -0.279 0.000 1.503 115 T HN 0.416 nan 8.240 nan 0.000 0.497 116 Y N 0.864 121.105 120.300 -0.098 0.000 2.316 116 Y HA 0.667 5.215 4.550 -0.003 0.000 0.324 116 Y C 0.467 176.330 175.900 -0.062 0.000 1.267 116 Y CA -1.313 56.742 58.100 -0.075 0.000 1.311 116 Y CB 0.058 38.475 38.460 -0.071 0.000 1.267 116 Y HN 0.343 nan 8.280 nan 0.000 0.516 117 N N 1.132 119.874 118.700 0.071 0.000 2.447 117 N HA 0.296 5.034 4.740 -0.003 0.000 0.263 117 N C 0.988 176.498 175.510 0.000 0.000 1.226 117 N CA 1.261 54.310 53.050 -0.001 0.000 0.906 117 N CB 0.933 39.437 38.487 0.029 0.000 1.060 117 N HN 1.098 nan 8.380 nan 0.000 0.468 118 G N 0.216 108.960 108.800 -0.093 0.000 2.238 118 G HA2 -0.199 3.760 3.960 -0.003 0.000 0.217 118 G HA3 -0.199 3.760 3.960 -0.003 0.000 0.217 118 G C 0.206 174.996 174.900 -0.185 0.000 0.996 118 G CA 0.076 45.136 45.100 -0.065 0.000 0.632 118 G HN 0.880 nan 8.290 nan 0.000 0.503 119 A N 0.302 122.827 122.820 -0.493 0.000 2.371 119 A HA 0.772 5.090 4.320 -0.003 0.000 0.257 119 A C -0.019 177.343 177.584 -0.370 0.000 1.089 119 A CA 0.231 51.901 52.037 -0.612 0.000 0.794 119 A CB 0.534 18.734 19.000 -1.333 0.000 1.029 119 A HN 0.929 nan 8.150 nan 0.000 0.488 120 L N 1.704 122.771 121.223 -0.260 0.000 2.404 120 L HA 0.537 4.875 4.340 -0.003 0.000 0.272 120 L C 1.069 177.819 176.870 -0.199 0.000 0.980 120 L CA 0.222 54.919 54.840 -0.239 0.000 0.836 120 L CB 1.786 43.723 42.059 -0.203 0.000 1.238 120 L HN 1.244 nan 8.230 nan 0.000 0.408 121 G N 2.745 111.403 108.800 -0.236 0.000 2.168 121 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.263 121 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.263 121 G C -0.064 174.924 174.900 0.147 0.000 0.977 121 G CA 0.457 45.477 45.100 -0.133 0.000 0.659 121 G HN 0.708 nan 8.290 nan 0.000 0.533 122 V N -2.351 117.574 119.914 0.018 0.000 2.962 122 V HA 0.861 4.979 4.120 -0.003 0.000 0.313 122 V C 0.136 176.231 176.094 0.000 0.000 1.099 122 V CA -0.479 61.878 62.300 0.096 0.000 0.971 122 V CB 2.053 33.940 31.823 0.108 0.000 1.028 122 V HN 0.353 nan 8.190 nan 0.000 0.430 123 D N 2.382 122.837 120.400 0.092 0.000 2.469 123 D HA 0.249 4.887 4.640 -0.003 0.000 0.278 123 D C 1.390 177.738 176.300 0.080 0.000 1.231 123 D CA -0.049 53.950 54.000 -0.003 0.000 1.075 123 D CB 0.384 41.201 40.800 0.028 0.000 1.121 123 D HN 0.761 nan 8.370 nan 0.000 0.571 124 I N -3.138 117.402 120.570 -0.050 0.000 2.756 124 I HA -0.095 4.073 4.170 -0.003 0.000 0.262 124 I C 0.867 176.863 176.117 -0.202 0.000 1.225 124 I CA 0.843 62.111 61.300 -0.053 0.000 1.472 124 I CB -0.582 37.287 38.000 -0.218 0.000 1.094 124 I HN 0.215 nan 8.210 nan 0.000 0.454 125 H N 2.089 121.223 119.070 0.106 0.000 2.526 125 H HA 0.217 4.771 4.556 -0.003 0.000 0.274 125 H C 0.121 175.497 175.328 0.079 0.000 0.999 125 H CA 0.217 56.303 56.048 0.063 0.000 1.157 125 H CB -0.170 29.625 29.762 0.055 0.000 1.407 125 H HN 0.539 nan 8.280 nan 0.000 0.568 126 E N 0.241 120.554 120.200 0.189 0.000 2.791 126 E HA -0.188 4.160 4.350 -0.003 0.000 0.271 126 E C 0.282 176.965 176.600 0.139 0.000 1.044 126 E CA 0.323 56.831 56.400 0.179 0.000 0.814 126 E CB -0.832 28.950 29.700 0.136 0.000 1.400 126 E HN 0.313 nan 8.360 nan 0.000 0.423 127 K N 1.724 122.223 120.400 0.166 0.000 2.172 127 K HA 0.157 4.475 4.320 -0.003 0.000 0.276 127 K C -0.261 176.407 176.600 0.113 0.000 1.013 127 K CA -0.498 55.846 56.287 0.095 0.000 0.913 127 K CB 0.853 33.401 32.500 0.080 0.000 1.055 127 K HN -0.111 nan 8.250 nan 0.000 0.461 128 D N 2.254 122.637 120.400 -0.029 0.000 2.382 128 D HA 0.137 4.775 4.640 -0.003 0.000 0.240 128 D C -0.263 175.960 176.300 -0.128 0.000 1.146 128 D CA 0.565 54.518 54.000 -0.078 0.000 0.897 128 D CB 0.469 41.051 40.800 -0.363 0.000 1.197 128 D HN 0.398 nan 8.370 nan 0.000 0.432 129 H N 0.549 119.597 119.070 -0.037 0.000 2.856 129 H HA 0.248 4.802 4.556 -0.003 0.000 0.355 129 H C -2.336 173.023 175.328 0.052 0.000 1.079 129 H CA -1.497 54.531 56.048 -0.033 0.000 1.240 129 H CB 2.409 32.126 29.762 -0.075 0.000 1.701 129 H HN 0.214 nan 8.280 nan 0.000 0.527 130 P HA -0.047 nan 4.420 nan 0.000 0.268 130 P C 0.239 177.606 177.300 0.111 0.000 1.204 130 P CA -0.021 63.155 63.100 0.128 0.000 0.768 130 P CB 0.856 32.602 31.700 0.076 0.000 0.842 131 T N -0.159 114.458 114.554 0.104 0.000 2.902 131 T HA 0.202 4.550 4.350 -0.003 0.000 0.280 131 T C 1.262 176.005 174.700 0.072 0.000 0.992 131 T CA -0.722 61.398 62.100 0.034 0.000 1.015 131 T CB 0.651 69.484 68.868 -0.058 0.000 1.044 131 T HN 0.203 nan 8.240 nan 0.000 0.520 132 I N 1.262 121.880 120.570 0.081 0.000 2.454 132 I HA -0.016 4.152 4.170 -0.003 0.000 0.254 132 I C 1.960 177.855 176.117 -0.370 0.000 1.156 132 I CA 1.129 62.344 61.300 -0.142 0.000 1.433 132 I CB -0.436 37.387 38.000 -0.294 0.000 1.082 132 I HN 0.785 nan 8.210 nan 0.000 0.432 133 L N -0.187 120.851 121.223 -0.308 0.000 2.095 133 L HA -0.143 4.195 4.340 -0.003 0.000 0.204 133 L C 2.325 179.155 176.870 -0.067 0.000 1.080 133 L CA 1.363 56.075 54.840 -0.213 0.000 0.759 133 L CB -0.418 41.626 42.059 -0.025 0.000 0.914 133 L HN 0.201 nan 8.230 nan 0.000 0.439 134 E N -0.320 119.867 120.200 -0.023 0.000 2.153 134 E HA -0.260 4.089 4.350 -0.003 0.000 0.194 134 E C 2.158 178.762 176.600 0.006 0.000 0.988 134 E CA 1.705 58.118 56.400 0.021 0.000 0.811 134 E CB -0.124 29.613 29.700 0.061 0.000 0.746 134 E HN 0.567 nan 8.360 nan 0.000 0.466 135 M N 0.034 119.624 119.600 -0.018 0.000 2.200 135 M HA -0.063 4.416 4.480 -0.003 0.000 0.265 135 M C 2.470 178.746 176.300 -0.040 0.000 1.066 135 M CA 1.118 56.403 55.300 -0.024 0.000 1.127 135 M CB -0.088 32.492 32.600 -0.032 0.000 1.379 135 M HN 0.124 nan 8.290 nan 0.000 0.420 136 A N 0.756 123.533 122.820 -0.072 0.000 1.858 136 A HA -0.218 4.100 4.320 -0.003 0.000 0.216 136 A C 2.142 179.738 177.584 0.021 0.000 1.190 136 A CA 2.063 54.083 52.037 -0.028 0.000 0.617 136 A CB -0.701 18.294 19.000 -0.009 0.000 0.827 136 A HN 0.433 nan 8.150 nan 0.000 0.443 137 K N -0.349 120.068 120.400 0.028 0.000 2.063 137 K HA -0.134 4.184 4.320 -0.003 0.000 0.208 137 K C 2.091 178.709 176.600 0.029 0.000 1.048 137 K CA 1.366 57.678 56.287 0.041 0.000 0.928 137 K CB -0.352 32.174 32.500 0.044 0.000 0.713 137 K HN 0.372 nan 8.250 nan 0.000 0.442 138 A N 0.625 123.458 122.820 0.020 0.000 2.019 138 A HA -0.064 4.255 4.320 -0.003 0.000 0.219 138 A C 2.098 179.691 177.584 0.015 0.000 1.164 138 A CA 1.735 53.782 52.037 0.017 0.000 0.644 138 A CB -0.524 18.485 19.000 0.014 0.000 0.805 138 A HN 0.470 nan 8.150 nan 0.000 0.449 139 A N -2.045 120.783 122.820 0.013 0.000 2.251 139 A HA 0.424 4.743 4.320 -0.003 0.000 0.209 139 A C 1.737 179.334 177.584 0.022 0.000 1.187 139 A CA 1.148 53.193 52.037 0.013 0.000 0.823 139 A CB -0.773 18.229 19.000 0.003 0.000 0.846 139 A HN 1.832 nan 8.150 nan 0.000 0.486 140 G N -1.820 106.998 108.800 0.029 0.000 2.157 140 G HA2 -0.169 3.790 3.960 -0.003 0.000 0.239 140 G HA3 -0.169 3.790 3.960 -0.003 0.000 0.239 140 G C -0.111 174.822 174.900 0.054 0.000 0.982 140 G CA 0.205 45.327 45.100 0.036 0.000 0.650 140 G HN 0.328 nan 8.290 nan 0.000 0.527 141 L N 1.223 122.486 121.223 0.067 0.000 2.418 141 L HA 0.759 5.097 4.340 -0.003 0.000 0.265 141 L C 1.196 178.144 176.870 0.130 0.000 1.143 141 L CA 0.328 55.232 54.840 0.106 0.000 0.809 141 L CB 0.948 43.077 42.059 0.116 0.000 1.124 141 L HN 0.494 nan 8.230 nan 0.000 0.456 142 A N 1.094 124.015 122.820 0.170 0.000 2.386 142 A HA 0.585 4.903 4.320 -0.003 0.000 0.248 142 A C 0.101 177.814 177.584 0.214 0.000 1.082 142 A CA 0.090 52.217 52.037 0.149 0.000 0.789 142 A CB -0.063 19.006 19.000 0.114 0.000 1.025 142 A HN 0.773 nan 8.150 nan 0.000 0.490 143 T N -1.181 113.471 114.554 0.165 0.000 2.912 143 T HA 0.744 5.093 4.350 -0.003 0.000 0.299 143 T C -0.277 174.515 174.700 0.153 0.000 1.052 143 T CA -0.026 62.213 62.100 0.232 0.000 0.996 143 T CB 1.829 70.830 68.868 0.221 0.000 1.070 143 T HN 1.583 nan 8.240 nan 0.000 0.465 144 G N 0.873 109.771 108.800 0.164 0.000 2.620 144 G HA2 0.588 4.546 3.960 -0.003 0.000 0.301 144 G HA3 0.588 4.546 3.960 -0.003 0.000 0.301 144 G C -1.695 173.264 174.900 0.098 0.000 1.347 144 G CA -0.828 44.315 45.100 0.072 0.000 0.971 144 G HN 0.784 nan 8.290 nan 0.000 0.488 145 N N 0.696 119.446 118.700 0.083 0.000 2.558 145 N HA 0.487 5.225 4.740 -0.003 0.000 0.285 145 N C -1.352 174.199 175.510 0.068 0.000 1.112 145 N CA -0.254 52.855 53.050 0.099 0.000 0.857 145 N CB 1.966 40.526 38.487 0.122 0.000 1.376 145 N HN 0.283 nan 8.380 nan 0.000 0.526 146 V N 1.376 121.320 119.914 0.050 0.000 2.604 146 V HA 0.805 4.923 4.120 -0.003 0.000 0.305 146 V C -0.176 175.948 176.094 0.051 0.000 1.043 146 V CA -0.573 61.753 62.300 0.043 0.000 0.888 146 V CB 1.642 33.468 31.823 0.005 0.000 0.995 146 V HN 0.681 nan 8.190 nan 0.000 0.429 147 S N 1.594 117.332 115.700 0.063 0.000 2.588 147 S HA 0.478 4.946 4.470 -0.003 0.000 0.269 147 S C 0.461 175.095 174.600 0.056 0.000 1.157 147 S CA 0.257 58.497 58.200 0.066 0.000 0.824 147 S CB 2.189 65.454 63.200 0.107 0.000 1.126 147 S HN 0.971 nan 8.310 nan 0.000 0.464 148 T N 0.099 114.673 114.554 0.034 0.000 3.069 148 T HA 0.607 4.955 4.350 -0.003 0.000 0.252 148 T C 0.742 175.455 174.700 0.022 0.000 1.053 148 T CA 0.389 62.500 62.100 0.018 0.000 0.964 148 T CB 0.094 68.948 68.868 -0.022 0.000 1.005 148 T HN 0.825 nan 8.240 nan 0.000 0.532 149 A N 1.382 124.221 122.820 0.032 0.000 2.378 149 A HA 0.615 4.933 4.320 -0.003 0.000 0.293 149 A C -0.034 177.587 177.584 0.063 0.000 1.250 149 A CA -0.888 51.155 52.037 0.010 0.000 0.915 149 A CB 0.487 19.438 19.000 -0.082 0.000 1.402 149 A HN 0.469 nan 8.150 nan 0.000 0.502 150 E N -0.188 120.058 120.200 0.076 0.000 2.392 150 E HA 0.082 4.431 4.350 -0.003 0.000 0.264 150 E C 0.241 176.886 176.600 0.075 0.000 1.024 150 E CA -0.597 55.855 56.400 0.088 0.000 0.903 150 E CB 0.387 30.158 29.700 0.119 0.000 0.963 150 E HN 0.406 nan 8.360 nan 0.000 0.432 151 L N 2.535 123.795 121.223 0.062 0.000 2.353 151 L HA -0.172 4.166 4.340 -0.003 0.000 0.220 151 L C 1.724 178.565 176.870 -0.048 0.000 1.133 151 L CA 1.648 56.516 54.840 0.046 0.000 0.798 151 L CB -0.865 41.248 42.059 0.090 0.000 0.922 151 L HN 0.549 nan 8.230 nan 0.000 0.445 152 Q N -2.099 117.596 119.800 -0.174 0.000 2.432 152 Q HA -0.042 4.296 4.340 -0.003 0.000 0.205 152 Q C 0.591 176.292 176.000 -0.499 0.000 0.945 152 Q CA 0.062 55.575 55.803 -0.483 0.000 0.924 152 Q CB -0.383 27.766 28.738 -0.982 0.000 1.016 152 Q HN 0.428 nan 8.270 nan 0.000 0.503 153 H N -0.057 118.836 119.070 -0.296 0.000 2.948 153 H HA 0.164 4.718 4.556 -0.003 0.000 0.351 153 H C 1.194 176.473 175.328 -0.082 0.000 1.079 153 H CA 0.337 56.318 56.048 -0.113 0.000 1.407 153 H CB 0.738 30.506 29.762 0.009 0.000 1.373 153 H HN 0.118 nan 8.280 nan 0.000 0.605 154 A N 3.528 125.940 122.820 -0.680 0.000 1.896 154 A HA -0.300 4.019 4.320 -0.003 0.000 0.220 154 A C 2.377 179.691 177.584 -0.450 0.000 1.206 154 A CA 2.630 54.359 52.037 -0.512 0.000 0.647 154 A CB -1.410 17.363 19.000 -0.378 0.000 0.828 154 A HN 0.883 nan 8.150 nan 0.000 0.455 155 T N 0.378 114.606 114.554 -0.545 0.000 2.607 155 T HA -0.110 4.238 4.350 -0.003 0.000 0.267 155 T C -0.052 174.648 174.700 -0.000 0.000 1.049 155 T CA 1.845 63.884 62.100 -0.102 0.000 1.162 155 T CB -1.265 67.700 68.868 0.162 0.000 0.863 155 T HN 0.591 nan 8.240 nan 0.000 0.424 156 P HA 0.174 nan 4.420 nan 0.000 0.221 156 P C 1.508 178.794 177.300 -0.023 0.000 1.155 156 P CA 1.117 64.246 63.100 0.050 0.000 0.812 156 P CB -0.163 31.583 31.700 0.077 0.000 0.801 157 A N 1.235 123.994 122.820 -0.102 0.000 1.908 157 A HA -0.092 4.226 4.320 -0.003 0.000 0.218 157 A C 2.503 179.981 177.584 -0.177 0.000 1.181 157 A CA 2.203 54.154 52.037 -0.143 0.000 0.627 157 A CB -1.659 17.223 19.000 -0.196 0.000 0.818 157 A HN 0.216 nan 8.150 nan 0.000 0.445 158 A N -1.061 121.629 122.820 -0.217 0.000 2.084 158 A HA -0.044 4.275 4.320 -0.003 0.000 0.221 158 A C 1.860 179.290 177.584 -0.257 0.000 1.161 158 A CA 1.687 53.551 52.037 -0.288 0.000 0.653 158 A CB -0.409 18.362 19.000 -0.382 0.000 0.802 158 A HN 0.401 nan 8.150 nan 0.000 0.457 159 L N -1.056 120.085 121.223 -0.137 0.000 2.341 159 L HA -0.013 4.325 4.340 -0.003 0.000 0.214 159 L C 2.029 178.849 176.870 -0.084 0.000 1.115 159 L CA 1.655 56.457 54.840 -0.064 0.000 0.820 159 L CB 0.201 42.307 42.059 0.079 0.000 0.944 159 L HN 0.442 nan 8.230 nan 0.000 0.452 160 V N -5.462 114.386 119.914 -0.111 0.000 3.398 160 V HA 0.703 4.821 4.120 -0.003 0.000 0.298 160 V C 0.537 176.552 176.094 -0.131 0.000 1.496 160 V CA 0.134 62.386 62.300 -0.081 0.000 1.044 160 V CB -0.136 31.679 31.823 -0.013 0.000 0.880 160 V HN 0.072 nan 8.190 nan 0.000 0.443 161 A N 0.002 122.666 122.820 -0.261 0.000 2.479 161 A HA 0.889 5.207 4.320 -0.003 0.000 0.296 161 A C -1.053 176.254 177.584 -0.463 0.000 1.121 161 A CA -0.546 51.351 52.037 -0.233 0.000 0.743 161 A CB 1.279 20.194 19.000 -0.143 0.000 1.323 161 A HN 0.513 nan 8.150 nan 0.000 0.415 162 H N 0.560 119.599 119.070 -0.052 0.000 3.177 162 H HA 0.505 5.059 4.556 -0.003 0.000 0.314 162 H C -1.179 174.129 175.328 -0.034 0.000 1.059 162 H CA -0.305 55.714 56.048 -0.048 0.000 1.515 162 H CB 1.243 30.988 29.762 -0.029 0.000 1.672 162 H HN 0.757 nan 8.280 nan 0.000 0.514 163 V N -0.272 119.667 119.914 0.041 0.000 3.114 163 V HA 0.361 4.479 4.120 -0.003 0.000 0.308 163 V C 1.157 177.269 176.094 0.030 0.000 1.168 163 V CA -0.783 61.538 62.300 0.036 0.000 1.015 163 V CB 1.794 33.624 31.823 0.012 0.000 1.050 163 V HN 0.692 nan 8.190 nan 0.000 0.433 164 T N -1.840 112.756 114.554 0.070 0.000 3.055 164 T HA 0.156 4.504 4.350 -0.003 0.000 0.265 164 T C 0.769 175.549 174.700 0.132 0.000 1.111 164 T CA 1.017 63.201 62.100 0.141 0.000 1.118 164 T CB -0.067 68.897 68.868 0.160 0.000 0.909 164 T HN 1.199 nan 8.240 nan 0.000 0.501 165 S N 0.477 116.216 115.700 0.066 0.000 2.548 165 S HA 0.403 4.871 4.470 -0.003 0.000 0.276 165 S C 0.954 175.574 174.600 0.033 0.000 1.129 165 S CA -1.069 57.166 58.200 0.059 0.000 0.931 165 S CB 1.534 64.776 63.200 0.070 0.000 1.068 165 S HN 0.460 nan 8.310 nan 0.000 0.480 166 R N 3.297 123.811 120.500 0.024 0.000 2.189 166 R HA 0.031 4.369 4.340 -0.003 0.000 0.223 166 R C 1.169 177.569 176.300 0.166 0.000 1.092 166 R CA 1.058 57.185 56.100 0.044 0.000 0.989 166 R CB -0.414 29.903 30.300 0.027 0.000 0.876 166 R HN 0.514 nan 8.270 nan 0.000 0.457 167 K N 0.669 121.149 120.400 0.133 0.000 2.360 167 K HA -0.018 4.300 4.320 -0.003 0.000 0.201 167 K C 0.464 177.172 176.600 0.179 0.000 1.046 167 K CA 0.814 57.177 56.287 0.126 0.000 0.945 167 K CB -0.049 32.463 32.500 0.020 0.000 0.750 167 K HN 0.188 nan 8.250 nan 0.000 0.464 168 c N 2.470 121.163 118.600 0.155 0.000 3.424 168 c HA 0.087 4.656 4.570 -0.003 0.000 0.577 168 c C 1.373 175.566 174.090 0.172 0.000 1.086 168 c CA -0.888 55.515 56.329 0.123 0.000 1.153 168 c CB -2.412 40.134 42.510 0.061 0.000 1.411 168 c HN 0.321 nan 8.230 nan 0.000 0.636 169 Y N 1.900 122.180 120.300 -0.033 0.000 2.049 169 Y HA 0.032 4.580 4.550 -0.003 0.000 0.277 169 Y C 1.928 177.781 175.900 -0.080 0.000 1.143 169 Y CA 1.930 60.002 58.100 -0.046 0.000 1.115 169 Y CB -0.805 37.636 38.460 -0.030 0.000 0.975 169 Y HN 0.517 nan 8.280 nan 0.000 0.487 170 G N -3.213 105.654 108.800 0.111 0.000 3.015 170 G HA2 0.392 4.350 3.960 -0.003 0.000 0.281 170 G HA3 0.392 4.350 3.960 -0.003 0.000 0.281 170 G C -2.147 172.752 174.900 -0.001 0.000 1.386 170 G CA -1.127 43.971 45.100 -0.005 0.000 0.959 170 G HN -0.151 nan 8.290 nan 0.000 0.522 171 P HA -0.244 nan 4.420 nan 0.000 0.218 171 P C 2.386 179.687 177.300 0.000 0.000 1.165 171 P CA 3.097 66.192 63.100 -0.009 0.000 0.922 171 P CB 0.039 31.732 31.700 -0.011 0.000 0.794 172 S N -0.884 114.816 115.700 -0.001 0.000 2.383 172 S HA -0.170 4.298 4.470 -0.003 0.000 0.229 172 S C 2.074 176.674 174.600 -0.001 0.000 1.030 172 S CA 1.436 59.635 58.200 -0.001 0.000 1.002 172 S CB -1.479 61.718 63.200 -0.005 0.000 0.829 172 S HN 0.185 nan 8.310 nan 0.000 0.467 173 A N 1.563 124.386 122.820 0.004 0.000 1.975 173 A HA 0.112 4.430 4.320 -0.003 0.000 0.215 173 A C 2.348 179.941 177.584 0.015 0.000 1.170 173 A CA 1.422 53.462 52.037 0.004 0.000 0.656 173 A CB -1.240 17.762 19.000 0.004 0.000 0.821 173 A HN 0.539 nan 8.150 nan 0.000 0.449 174 T N 0.403 114.969 114.554 0.021 0.000 2.746 174 T HA -0.110 4.238 4.350 -0.003 0.000 0.267 174 T C 2.184 176.892 174.700 0.014 0.000 1.039 174 T CA 1.694 63.806 62.100 0.021 0.000 1.142 174 T CB -0.314 68.565 68.868 0.017 0.000 0.866 174 T HN 0.456 nan 8.240 nan 0.000 0.444 175 S N 0.991 116.696 115.700 0.009 0.000 2.383 175 S HA -0.130 4.338 4.470 -0.003 0.000 0.229 175 S C 2.055 176.658 174.600 0.005 0.000 1.030 175 S CA 1.217 59.420 58.200 0.006 0.000 1.002 175 S CB -0.195 63.007 63.200 0.004 0.000 0.829 175 S HN 0.606 nan 8.310 nan 0.000 0.467 176 E N 0.460 120.662 120.200 0.003 0.000 2.042 176 E HA -0.046 4.303 4.350 -0.003 0.000 0.189 176 E C 1.728 178.330 176.600 0.003 0.000 0.974 176 E CA 0.790 57.190 56.400 0.000 0.000 0.806 176 E CB 0.120 29.817 29.700 -0.005 0.000 0.769 176 E HN 0.155 nan 8.360 nan 0.000 0.451 177 K N -0.773 119.631 120.400 0.008 0.000 2.166 177 K HA 0.135 4.453 4.320 -0.003 0.000 0.201 177 K C 0.297 176.910 176.600 0.023 0.000 1.052 177 K CA 0.447 56.742 56.287 0.014 0.000 0.969 177 K CB 0.611 33.122 32.500 0.018 0.000 0.761 177 K HN 0.054 nan 8.250 nan 0.000 0.459 178 c N 1.854 120.468 118.600 0.024 0.000 3.075 178 c HA 0.349 4.917 4.570 -0.003 0.000 0.262 178 c C -1.921 172.182 174.090 0.021 0.000 1.371 178 c CA -1.527 54.819 56.329 0.028 0.000 1.594 178 c CB 0.342 42.873 42.510 0.035 0.000 1.849 178 c HN 0.256 nan 8.230 nan 0.000 0.475 179 P HA -0.130 nan 4.420 nan 0.000 0.215 179 P C 1.780 179.088 177.300 0.013 0.000 1.157 179 P CA 1.894 65.000 63.100 0.012 0.000 0.874 179 P CB 0.119 31.823 31.700 0.008 0.000 0.790 180 G N -1.333 107.477 108.800 0.016 0.000 2.498 180 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.219 180 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.219 180 G C 1.178 176.089 174.900 0.019 0.000 1.119 180 G CA 0.760 45.869 45.100 0.016 0.000 0.766 180 G HN 0.350 nan 8.290 nan 0.000 0.552 181 N N -0.068 118.646 118.700 0.022 0.000 2.282 181 N HA 0.317 5.055 4.740 -0.003 0.000 0.185 181 N C 0.976 176.498 175.510 0.020 0.000 1.099 181 N CA 0.084 53.148 53.050 0.024 0.000 0.878 181 N CB 0.427 38.933 38.487 0.031 0.000 0.993 181 N HN 0.256 nan 8.380 nan 0.000 0.481 182 A N 0.920 123.750 122.820 0.016 0.000 2.548 182 A HA -0.007 4.311 4.320 -0.003 0.000 0.247 182 A C 1.271 178.863 177.584 0.014 0.000 1.067 182 A CA -0.123 51.922 52.037 0.014 0.000 0.757 182 A CB 0.039 19.046 19.000 0.011 0.000 0.996 182 A HN 0.286 nan 8.150 nan 0.000 0.504 183 L N 2.257 123.489 121.223 0.016 0.000 2.012 183 L HA -0.174 4.164 4.340 -0.003 0.000 0.210 183 L C 2.625 179.504 176.870 0.015 0.000 1.073 183 L CA 2.644 57.497 54.840 0.021 0.000 0.748 183 L CB -0.455 41.621 42.059 0.029 0.000 0.891 183 L HN 0.891 nan 8.230 nan 0.000 0.431 184 E N -0.039 120.168 120.200 0.012 0.000 2.515 184 E HA -0.222 4.126 4.350 -0.003 0.000 0.201 184 E C 0.908 177.511 176.600 0.004 0.000 1.071 184 E CA 0.991 57.395 56.400 0.007 0.000 0.880 184 E CB -0.235 29.469 29.700 0.006 0.000 0.828 184 E HN 0.568 nan 8.360 nan 0.000 0.540 185 K N -0.388 120.015 120.400 0.006 0.000 2.478 185 K HA 0.263 4.581 4.320 -0.003 0.000 0.205 185 K C 0.621 177.224 176.600 0.004 0.000 1.033 185 K CA 0.260 56.549 56.287 0.004 0.000 1.091 185 K CB 1.003 33.506 32.500 0.005 0.000 0.844 185 K HN 0.214 nan 8.250 nan 0.000 0.507 186 G N 1.018 109.821 108.800 0.005 0.000 2.176 186 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.253 186 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.253 186 G C 0.501 175.405 174.900 0.007 0.000 0.979 186 G CA -0.119 44.983 45.100 0.004 0.000 0.641 186 G HN 0.497 nan 8.290 nan 0.000 0.530 187 G N -0.607 108.199 108.800 0.011 0.000 2.621 187 G HA2 0.493 4.451 3.960 -0.003 0.000 0.271 187 G HA3 0.493 4.451 3.960 -0.003 0.000 0.271 187 G C 0.852 175.763 174.900 0.018 0.000 1.236 187 G CA 0.355 45.462 45.100 0.013 0.000 0.958 187 G HN 0.250 nan 8.290 nan 0.000 0.512 188 K N -0.534 119.878 120.400 0.021 0.000 2.365 188 K HA 0.308 4.626 4.320 -0.003 0.000 0.199 188 K C 1.191 177.811 176.600 0.034 0.000 1.045 188 K CA 1.077 57.382 56.287 0.030 0.000 0.962 188 K CB -0.103 32.418 32.500 0.035 0.000 0.759 188 K HN 1.096 nan 8.250 nan 0.000 0.469 189 G N -0.428 108.388 108.800 0.026 0.000 2.462 189 G HA2 -0.131 3.827 3.960 -0.003 0.000 0.685 189 G HA3 -0.131 3.827 3.960 -0.003 0.000 0.685 189 G C -0.448 174.455 174.900 0.006 0.000 1.295 189 G CA -0.541 44.570 45.100 0.017 0.000 0.941 189 G HN 0.212 nan 8.290 nan 0.000 0.554 190 S N -0.894 114.799 115.700 -0.012 0.000 2.617 190 S HA 0.515 4.983 4.470 -0.003 0.000 0.259 190 S C 1.848 176.417 174.600 -0.051 0.000 1.301 190 S CA 0.144 58.330 58.200 -0.023 0.000 0.984 190 S CB 0.820 64.001 63.200 -0.032 0.000 0.954 190 S HN 0.919 nan 8.310 nan 0.000 0.572 191 I N 0.926 121.457 120.570 -0.065 0.000 2.151 191 I HA -0.224 3.944 4.170 -0.003 0.000 0.243 191 I C 2.734 178.763 176.117 -0.147 0.000 1.080 191 I CA 1.824 63.059 61.300 -0.108 0.000 1.339 191 I CB -1.009 36.898 38.000 -0.154 0.000 1.039 191 I HN 0.753 nan 8.210 nan 0.000 0.409 192 T N -0.001 114.430 114.554 -0.204 0.000 2.746 192 T HA -0.196 4.152 4.350 -0.003 0.000 0.267 192 T C 1.723 176.253 174.700 -0.283 0.000 1.039 192 T CA 1.476 63.375 62.100 -0.334 0.000 1.142 192 T CB -0.304 68.242 68.868 -0.537 0.000 0.866 192 T HN 0.431 nan 8.240 nan 0.000 0.444 193 E N 1.036 121.122 120.200 -0.191 0.000 2.072 193 E HA -0.131 4.217 4.350 -0.003 0.000 0.191 193 E C 2.549 179.108 176.600 -0.068 0.000 0.985 193 E CA 0.883 57.210 56.400 -0.123 0.000 0.801 193 E CB -0.117 29.548 29.700 -0.058 0.000 0.750 193 E HN 0.569 nan 8.360 nan 0.000 0.452 194 Q N 0.519 120.291 119.800 -0.048 0.000 2.119 194 Q HA -0.126 4.212 4.340 -0.003 0.000 0.201 194 Q C 2.422 178.417 176.000 -0.008 0.000 0.972 194 Q CA 0.725 56.525 55.803 -0.005 0.000 0.847 194 Q CB -0.136 28.608 28.738 0.011 0.000 0.903 194 Q HN 0.312 nan 8.270 nan 0.000 0.433 195 L N 0.585 121.780 121.223 -0.047 0.000 1.989 195 L HA -0.241 4.097 4.340 -0.003 0.000 0.211 195 L C 2.033 178.908 176.870 0.009 0.000 1.071 195 L CA 1.119 55.946 54.840 -0.020 0.000 0.749 195 L CB -0.283 41.753 42.059 -0.039 0.000 0.890 195 L HN 0.204 nan 8.230 nan 0.000 0.431 196 L N 0.478 121.664 121.223 -0.062 0.000 2.043 196 L HA -0.269 4.069 4.340 -0.003 0.000 0.212 196 L C 2.439 179.358 176.870 0.082 0.000 1.075 196 L CA 1.658 56.454 54.840 -0.074 0.000 0.752 196 L CB -1.918 40.030 42.059 -0.185 0.000 0.891 196 L HN 0.462 nan 8.230 nan 0.000 0.432 197 N N -0.224 118.506 118.700 0.048 0.000 2.142 197 N HA -0.080 4.658 4.740 -0.003 0.000 0.186 197 N C 1.859 177.427 175.510 0.096 0.000 1.023 197 N CA 1.390 54.487 53.050 0.079 0.000 0.852 197 N CB -0.184 38.346 38.487 0.070 0.000 0.998 197 N HN 0.312 nan 8.380 nan 0.000 0.424 198 A N 1.000 123.874 122.820 0.090 0.000 2.024 198 A HA -0.136 4.182 4.320 -0.003 0.000 0.220 198 A C 1.097 178.743 177.584 0.103 0.000 1.164 198 A CA 0.948 53.038 52.037 0.089 0.000 0.643 198 A CB -0.578 18.466 19.000 0.074 0.000 0.806 198 A HN 0.440 nan 8.150 nan 0.000 0.451 199 R N -1.660 118.937 120.500 0.162 0.000 3.188 199 R HA -0.171 4.168 4.340 -0.003 0.000 0.247 199 R C 0.108 176.453 176.300 0.073 0.000 0.918 199 R CA 0.165 56.346 56.100 0.137 0.000 0.629 199 R CB -2.000 28.312 30.300 0.020 0.000 1.087 199 R HN 0.864 nan 8.270 nan 0.000 0.462 200 A N 1.048 123.941 122.820 0.120 0.000 2.366 200 A HA 0.125 4.443 4.320 -0.003 0.000 0.249 200 A C 0.998 178.617 177.584 0.058 0.000 1.084 200 A CA 0.118 52.212 52.037 0.096 0.000 0.794 200 A CB 0.310 19.382 19.000 0.120 0.000 1.034 200 A HN 0.606 nan 8.150 nan 0.000 0.491 201 D N -0.440 119.982 120.400 0.037 0.000 2.117 201 D HA -0.017 4.621 4.640 -0.003 0.000 0.198 201 D C 0.051 176.351 176.300 0.001 0.000 0.982 201 D CA 1.568 55.564 54.000 -0.006 0.000 0.828 201 D CB 0.041 40.835 40.800 -0.010 0.000 0.967 201 D HN 0.215 nan 8.370 nan 0.000 0.464 202 V N 0.896 120.822 119.914 0.020 0.000 2.531 202 V HA 0.314 4.432 4.120 -0.003 0.000 0.301 202 V C -0.358 175.766 176.094 0.050 0.000 1.034 202 V CA -0.460 61.851 62.300 0.018 0.000 0.865 202 V CB 2.137 33.943 31.823 -0.029 0.000 0.995 202 V HN -0.084 nan 8.190 nan 0.000 0.424 203 T N 6.541 121.131 114.554 0.060 0.000 2.937 203 T HA 0.742 5.090 4.350 -0.003 0.000 0.297 203 T C -0.808 173.914 174.700 0.036 0.000 0.991 203 T CA -0.366 61.770 62.100 0.060 0.000 0.990 203 T CB 1.053 69.965 68.868 0.074 0.000 0.991 203 T HN 0.400 nan 8.240 nan 0.000 0.440 204 L N 2.284 123.546 121.223 0.064 0.000 2.455 204 L HA 0.919 5.257 4.340 -0.003 0.000 0.264 204 L C 0.390 177.344 176.870 0.141 0.000 0.968 204 L CA -0.678 54.242 54.840 0.134 0.000 0.827 204 L CB 2.278 44.473 42.059 0.226 0.000 1.317 204 L HN 0.925 nan 8.230 nan 0.000 0.407 205 G N 0.896 109.793 108.800 0.161 0.000 2.323 205 G HA2 0.473 4.431 3.960 -0.003 0.000 0.291 205 G HA3 0.473 4.431 3.960 -0.003 0.000 0.291 205 G C -0.967 173.994 174.900 0.101 0.000 1.278 205 G CA -0.015 45.173 45.100 0.147 0.000 0.860 205 G HN 0.816 nan 8.290 nan 0.000 0.504 206 G N -2.033 106.815 108.800 0.080 0.000 2.641 206 G HA2 0.636 4.594 3.960 -0.003 0.000 0.239 206 G HA3 0.636 4.594 3.960 -0.003 0.000 0.239 206 G C 1.078 175.999 174.900 0.035 0.000 1.402 206 G CA 0.559 45.689 45.100 0.050 0.000 1.046 206 G HN 2.400 nan 8.290 nan 0.000 0.565 207 G N -2.005 106.832 108.800 0.062 0.000 2.204 207 G HA2 0.163 4.121 3.960 -0.003 0.000 0.244 207 G HA3 0.163 4.121 3.960 -0.003 0.000 0.244 207 G C 0.981 175.976 174.900 0.159 0.000 1.062 207 G CA 0.928 46.099 45.100 0.119 0.000 0.798 207 G HN 1.551 nan 8.290 nan 0.000 0.496 208 A N -0.141 122.713 122.820 0.056 0.000 2.014 208 A HA 0.164 4.482 4.320 -0.003 0.000 0.218 208 A C 2.232 179.900 177.584 0.141 0.000 1.163 208 A CA 2.153 54.204 52.037 0.023 0.000 0.652 208 A CB -0.225 18.725 19.000 -0.083 0.000 0.808 208 A HN 0.558 nan 8.150 nan 0.000 0.449 209 K N 0.061 120.531 120.400 0.118 0.000 2.020 209 K HA -0.193 4.126 4.320 -0.003 0.000 0.212 209 K C 1.761 178.435 176.600 0.124 0.000 1.050 209 K CA 2.263 58.613 56.287 0.104 0.000 0.929 209 K CB -0.759 31.794 32.500 0.087 0.000 0.714 209 K HN 0.387 nan 8.250 nan 0.000 0.443 210 T N 0.834 115.479 114.554 0.152 0.000 2.881 210 T HA -0.092 4.256 4.350 -0.003 0.000 0.270 210 T C 1.437 176.141 174.700 0.006 0.000 1.068 210 T CA 1.094 63.243 62.100 0.082 0.000 1.131 210 T CB -0.289 68.627 68.868 0.079 0.000 0.871 210 T HN 0.177 nan 8.240 nan 0.000 0.479 211 F N 1.288 121.222 119.950 -0.028 0.000 2.641 211 F HA 0.164 4.689 4.527 -0.003 0.000 0.298 211 F C 2.247 178.021 175.800 -0.042 0.000 1.146 211 F CA 0.083 58.049 58.000 -0.057 0.000 1.464 211 F CB -0.380 38.565 39.000 -0.091 0.000 1.101 211 F HN 0.151 nan 8.300 nan 0.000 0.585 212 A N -0.828 122.060 122.820 0.113 0.000 2.021 212 A HA -0.021 4.297 4.320 -0.003 0.000 0.216 212 A C 1.111 178.713 177.584 0.031 0.000 1.163 212 A CA 0.094 52.169 52.037 0.065 0.000 0.676 212 A CB -0.413 18.619 19.000 0.053 0.000 0.818 212 A HN 0.261 nan 8.150 nan 0.000 0.453 213 E N 0.277 120.482 120.200 0.008 0.000 2.436 213 E HA 0.208 4.556 4.350 -0.003 0.000 0.262 213 E C -0.104 176.492 176.600 -0.007 0.000 1.063 213 E CA 0.270 56.666 56.400 -0.006 0.000 0.944 213 E CB 0.445 30.132 29.700 -0.023 0.000 0.950 213 E HN 0.236 nan 8.360 nan 0.000 0.444 214 T N 0.491 115.048 114.554 0.004 0.000 2.859 214 T HA 0.499 4.848 4.350 -0.003 0.000 0.281 214 T C -0.525 174.187 174.700 0.019 0.000 1.005 214 T CA -0.675 61.435 62.100 0.018 0.000 1.025 214 T CB 1.013 69.897 68.868 0.027 0.000 0.977 214 T HN 0.486 nan 8.240 nan 0.000 0.458 215 A N 3.107 125.950 122.820 0.039 0.000 2.511 215 A HA 0.384 4.702 4.320 -0.003 0.000 0.242 215 A C 1.614 179.222 177.584 0.041 0.000 1.069 215 A CA 0.289 52.355 52.037 0.048 0.000 0.763 215 A CB -0.131 18.930 19.000 0.100 0.000 1.001 215 A HN 1.090 nan 8.150 nan 0.000 0.498 216 T N -0.676 113.895 114.554 0.029 0.000 3.088 216 T HA 0.485 4.833 4.350 -0.003 0.000 0.259 216 T C 0.578 175.290 174.700 0.019 0.000 1.122 216 T CA 0.892 63.004 62.100 0.020 0.000 1.095 216 T CB -0.309 68.567 68.868 0.013 0.000 0.930 216 T HN 1.831 nan 8.240 nan 0.000 0.508 217 A N -0.782 122.055 122.820 0.029 0.000 2.493 217 A HA 0.776 5.095 4.320 -0.003 0.000 0.300 217 A C 0.314 177.914 177.584 0.026 0.000 1.152 217 A CA -0.240 51.807 52.037 0.017 0.000 0.643 217 A CB 0.510 19.517 19.000 0.011 0.000 1.316 217 A HN 1.526 nan 8.150 nan 0.000 0.469 218 G N -0.706 108.090 108.800 -0.007 0.000 2.760 218 G HA2 -0.022 3.936 3.960 -0.003 0.000 0.246 218 G HA3 -0.022 3.936 3.960 -0.003 0.000 0.246 218 G C 0.542 175.358 174.900 -0.139 0.000 1.359 218 G CA 0.910 45.988 45.100 -0.036 0.000 0.861 218 G HN 1.486 nan 8.290 nan 0.000 0.541 219 E N -0.962 119.036 120.200 -0.336 0.000 2.171 219 E HA -0.116 4.233 4.350 -0.003 0.000 0.197 219 E C 1.119 177.249 176.600 -0.783 0.000 0.997 219 E CA 1.903 57.859 56.400 -0.740 0.000 0.810 219 E CB -0.073 28.775 29.700 -1.419 0.000 0.738 219 E HN 0.531 nan 8.360 nan 0.000 0.467 220 W N 1.647 122.952 121.300 0.007 0.000 3.067 220 W HA 0.207 4.867 4.660 -0.001 0.000 0.417 220 W C 0.238 176.758 176.519 0.002 0.000 1.029 220 W CA -0.680 56.669 57.345 0.007 0.000 1.992 220 W CB -0.465 29.001 29.460 0.011 0.000 1.122 220 W HN 0.147 nan 8.180 nan 0.000 0.681 221 Q N 0.256 120.108 119.800 0.085 0.000 2.326 221 Q HA 0.196 4.535 4.340 -0.003 0.000 0.314 221 Q C 1.542 177.581 176.000 0.064 0.000 1.091 221 Q CA 2.344 58.184 55.803 0.061 0.000 0.974 221 Q CB 0.558 29.303 28.738 0.012 0.000 1.220 221 Q HN 0.457 nan 8.270 nan 0.000 0.398 222 G N 2.646 111.480 108.800 0.057 0.000 2.347 222 G HA2 -0.244 3.715 3.960 -0.003 0.000 0.247 222 G HA3 -0.244 3.715 3.960 -0.003 0.000 0.247 222 G C -0.266 174.672 174.900 0.065 0.000 1.037 222 G CA 0.425 45.555 45.100 0.049 0.000 0.622 222 G HN 0.538 nan 8.290 nan 0.000 0.521 223 K N 2.170 122.630 120.400 0.101 0.000 2.185 223 K HA 0.534 4.853 4.320 -0.003 0.000 0.271 223 K C 1.051 177.698 176.600 0.077 0.000 1.013 223 K CA 0.330 56.680 56.287 0.105 0.000 0.943 223 K CB 0.760 33.361 32.500 0.169 0.000 0.998 223 K HN 0.578 nan 8.250 nan 0.000 0.468 224 T N -0.991 113.596 114.554 0.054 0.000 2.813 224 T HA 0.102 4.450 4.350 -0.003 0.000 0.297 224 T C 1.457 176.172 174.700 0.024 0.000 1.036 224 T CA -0.697 61.425 62.100 0.036 0.000 1.044 224 T CB 0.442 69.334 68.868 0.040 0.000 0.993 224 T HN 0.182 nan 8.240 nan 0.000 0.535 225 L N 0.374 121.594 121.223 -0.006 0.000 2.191 225 L HA 0.070 4.408 4.340 -0.003 0.000 0.212 225 L C 2.808 179.723 176.870 0.075 0.000 1.103 225 L CA 1.458 56.265 54.840 -0.055 0.000 0.769 225 L CB -1.405 40.501 42.059 -0.254 0.000 0.908 225 L HN 0.793 nan 8.230 nan 0.000 0.438 226 R N -0.235 120.350 120.500 0.142 0.000 2.075 226 R HA -0.135 4.204 4.340 -0.003 0.000 0.232 226 R C 2.108 178.416 176.300 0.014 0.000 1.126 226 R CA 1.232 57.397 56.100 0.108 0.000 0.963 226 R CB 0.034 30.368 30.300 0.057 0.000 0.858 226 R HN 0.426 nan 8.270 nan 0.000 0.435 227 E N 0.312 120.521 120.200 0.015 0.000 2.031 227 E HA -0.292 4.056 4.350 -0.003 0.000 0.193 227 E C 2.043 178.619 176.600 -0.041 0.000 0.994 227 E CA 1.496 57.901 56.400 0.008 0.000 0.800 227 E CB -0.127 29.599 29.700 0.043 0.000 0.752 227 E HN 0.433 nan 8.360 nan 0.000 0.447 228 Q N 0.771 120.512 119.800 -0.099 0.000 2.077 228 Q HA -0.253 4.085 4.340 -0.003 0.000 0.206 228 Q C 2.138 177.921 176.000 -0.362 0.000 0.989 228 Q CA 1.809 57.393 55.803 -0.365 0.000 0.853 228 Q CB -0.195 28.304 28.738 -0.399 0.000 0.907 228 Q HN 0.242 nan 8.270 nan 0.000 0.418 229 A N 0.523 123.216 122.820 -0.210 0.000 1.883 229 A HA -0.288 4.030 4.320 -0.003 0.000 0.217 229 A C 1.961 179.546 177.584 0.001 0.000 1.186 229 A CA 1.915 53.846 52.037 -0.176 0.000 0.624 229 A CB -0.687 18.176 19.000 -0.228 0.000 0.822 229 A HN 0.617 nan 8.150 nan 0.000 0.444 230 Q N -0.634 119.154 119.800 -0.020 0.000 2.079 230 Q HA 0.001 4.339 4.340 -0.003 0.000 0.200 230 Q C 2.335 178.348 176.000 0.022 0.000 0.974 230 Q CA 1.413 57.227 55.803 0.018 0.000 0.840 230 Q CB -0.422 28.319 28.738 0.005 0.000 0.898 230 Q HN 0.666 nan 8.270 nan 0.000 0.430 231 A N 1.159 123.974 122.820 -0.009 0.000 2.019 231 A HA -0.165 4.153 4.320 -0.003 0.000 0.219 231 A C 1.798 179.400 177.584 0.030 0.000 1.164 231 A CA 1.171 53.228 52.037 0.034 0.000 0.644 231 A CB -0.247 18.799 19.000 0.077 0.000 0.805 231 A HN 0.202 nan 8.150 nan 0.000 0.449 232 R N -1.693 118.778 120.500 -0.048 0.000 2.310 232 R HA 0.237 4.576 4.340 -0.003 0.000 0.202 232 R C 1.156 177.465 176.300 0.014 0.000 0.933 232 R CA 0.541 56.631 56.100 -0.018 0.000 1.054 232 R CB 0.084 30.327 30.300 -0.094 0.000 0.985 232 R HN 0.653 nan 8.270 nan 0.000 0.489 233 G N -0.066 108.753 108.800 0.032 0.000 2.148 233 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.203 233 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.203 233 G C -0.334 174.535 174.900 -0.053 0.000 0.993 233 G CA -0.606 44.482 45.100 -0.020 0.000 0.661 233 G HN 0.217 nan 8.290 nan 0.000 0.518 234 Y N 1.676 121.938 120.300 -0.062 0.000 2.411 234 Y HA 0.419 4.966 4.550 -0.003 0.000 0.333 234 Y C 1.287 177.148 175.900 -0.065 0.000 1.186 234 Y CA 0.385 58.446 58.100 -0.064 0.000 1.381 234 Y CB 0.732 39.146 38.460 -0.078 0.000 1.273 234 Y HN 0.435 nan 8.280 nan 0.000 0.546 235 Q N 2.818 122.661 119.800 0.071 0.000 2.331 235 Q HA 0.517 4.855 4.340 -0.003 0.000 0.257 235 Q C -1.693 174.311 176.000 0.007 0.000 0.957 235 Q CA -0.876 54.940 55.803 0.022 0.000 0.923 235 Q CB 1.048 29.784 28.738 -0.005 0.000 1.212 235 Q HN 0.459 nan 8.270 nan 0.000 0.443 236 L N 3.596 124.800 121.223 -0.033 0.000 2.275 236 L HA 0.456 4.794 4.340 -0.003 0.000 0.288 236 L C -0.323 176.480 176.870 -0.111 0.000 1.046 236 L CA -0.550 54.227 54.840 -0.106 0.000 0.805 236 L CB 1.765 43.737 42.059 -0.145 0.000 1.193 236 L HN 0.647 nan 8.230 nan 0.000 0.426 237 V N -0.238 119.580 119.914 -0.160 0.000 2.735 237 V HA 0.770 4.888 4.120 -0.003 0.000 0.310 237 V C 0.250 176.182 176.094 -0.269 0.000 1.061 237 V CA -0.155 62.075 62.300 -0.117 0.000 0.913 237 V CB 1.753 33.574 31.823 -0.003 0.000 1.005 237 V HN 0.749 nan 8.190 nan 0.000 0.428 238 S N 0.755 116.375 115.700 -0.133 0.000 2.603 238 S HA 0.386 4.855 4.470 -0.003 0.000 0.232 238 S C -0.033 174.679 174.600 0.187 0.000 1.016 238 S CA 0.232 58.335 58.200 -0.162 0.000 0.976 238 S CB -0.447 62.684 63.200 -0.115 0.000 0.921 238 S HN 1.117 nan 8.310 nan 0.000 0.516 239 D N -0.564 120.041 120.400 0.342 0.000 2.643 239 D HA 0.708 5.346 4.640 -0.003 0.000 0.283 239 D C 0.832 177.251 176.300 0.198 0.000 1.242 239 D CA -0.426 53.763 54.000 0.315 0.000 0.863 239 D CB 0.712 41.590 40.800 0.130 0.000 1.382 239 D HN -0.056 nan 8.370 nan 0.000 0.444 240 A N 0.192 123.014 122.820 0.003 0.000 1.933 240 A HA 0.115 4.433 4.320 -0.003 0.000 0.218 240 A C 2.140 179.717 177.584 -0.011 0.000 1.175 240 A CA 2.491 54.484 52.037 -0.073 0.000 0.628 240 A CB -1.368 17.568 19.000 -0.108 0.000 0.814 240 A HN 0.727 nan 8.150 nan 0.000 0.444 241 A N 0.443 123.269 122.820 0.010 0.000 1.858 241 A HA -0.124 4.194 4.320 -0.003 0.000 0.216 241 A C 2.521 180.119 177.584 0.024 0.000 1.190 241 A CA 2.547 54.590 52.037 0.011 0.000 0.617 241 A CB -1.142 17.865 19.000 0.012 0.000 0.827 241 A HN 0.956 nan 8.150 nan 0.000 0.443 242 S N -0.277 115.451 115.700 0.046 0.000 2.399 242 S HA -0.131 4.337 4.470 -0.003 0.000 0.231 242 S C 1.785 176.420 174.600 0.059 0.000 1.022 242 S CA 1.367 59.594 58.200 0.046 0.000 0.983 242 S CB -0.589 62.638 63.200 0.045 0.000 0.803 242 S HN 0.433 nan 8.310 nan 0.000 0.480 243 L N 2.745 124.026 121.223 0.096 0.000 2.056 243 L HA 0.050 4.388 4.340 -0.003 0.000 0.207 243 L C 1.687 178.574 176.870 0.027 0.000 1.078 243 L CA 1.721 56.618 54.840 0.097 0.000 0.749 243 L CB -1.068 41.059 42.059 0.114 0.000 0.901 243 L HN 0.154 nan 8.230 nan 0.000 0.433 244 N N -0.794 117.909 118.700 0.004 0.000 2.396 244 N HA -0.083 4.656 4.740 -0.003 0.000 0.180 244 N C 1.758 177.263 175.510 -0.007 0.000 1.028 244 N CA 1.189 54.232 53.050 -0.012 0.000 0.893 244 N CB -0.143 38.332 38.487 -0.020 0.000 0.967 244 N HN 0.367 nan 8.380 nan 0.000 0.440 245 S N 0.213 115.914 115.700 0.002 0.000 2.428 245 S HA 0.018 4.486 4.470 -0.003 0.000 0.230 245 S C 0.925 175.523 174.600 -0.003 0.000 1.014 245 S CA 0.049 58.249 58.200 -0.000 0.000 0.957 245 S CB 0.111 63.313 63.200 0.004 0.000 0.784 245 S HN 0.027 nan 8.310 nan 0.000 0.499 246 V N 3.745 123.658 119.914 -0.001 0.000 2.458 246 V HA 0.019 4.137 4.120 -0.003 0.000 0.287 246 V C 1.598 177.682 176.094 -0.017 0.000 1.009 246 V CA 0.814 63.110 62.300 -0.008 0.000 1.091 246 V CB 0.233 32.053 31.823 -0.004 0.000 0.960 246 V HN 0.590 nan 8.190 nan 0.000 0.476 247 T N 1.478 116.021 114.554 -0.018 0.000 3.034 247 T HA 0.179 4.528 4.350 -0.003 0.000 0.248 247 T C 0.321 175.005 174.700 -0.026 0.000 1.040 247 T CA 0.177 62.265 62.100 -0.020 0.000 1.107 247 T CB 0.237 69.097 68.868 -0.015 0.000 0.932 247 T HN 0.715 nan 8.240 nan 0.000 0.474 248 E N 0.782 120.966 120.200 -0.027 0.000 2.343 248 E HA 0.771 5.119 4.350 -0.003 0.000 0.270 248 E C -1.339 175.238 176.600 -0.038 0.000 0.895 248 E CA -1.330 55.050 56.400 -0.032 0.000 0.767 248 E CB 1.812 31.497 29.700 -0.026 0.000 1.248 248 E HN 0.307 nan 8.360 nan 0.000 0.440 249 A N 2.341 125.133 122.820 -0.046 0.000 2.466 249 A HA 0.704 5.022 4.320 -0.003 0.000 0.284 249 A C -1.303 176.249 177.584 -0.054 0.000 1.049 249 A CA -0.666 51.340 52.037 -0.052 0.000 0.760 249 A CB 0.182 19.150 19.000 -0.054 0.000 1.274 249 A HN 0.827 nan 8.150 nan 0.000 0.412 250 N N 0.681 119.344 118.700 -0.061 0.000 3.344 250 N HA 0.306 5.044 4.740 -0.003 0.000 0.296 250 N C 0.369 175.831 175.510 -0.080 0.000 1.571 250 N CA -0.683 52.334 53.050 -0.054 0.000 0.844 250 N CB 0.374 38.838 38.487 -0.038 0.000 1.718 250 N HN 0.129 nan 8.380 nan 0.000 0.589 251 Q N -0.543 119.218 119.800 -0.064 0.000 2.124 251 Q HA -0.051 4.287 4.340 -0.003 0.000 0.202 251 Q C 1.163 177.101 176.000 -0.103 0.000 0.977 251 Q CA 1.613 57.367 55.803 -0.082 0.000 0.850 251 Q CB -0.250 28.462 28.738 -0.044 0.000 0.901 251 Q HN 0.595 nan 8.270 nan 0.000 0.429 252 Q N 0.211 119.966 119.800 -0.075 0.000 2.123 252 Q HA -0.030 4.308 4.340 -0.003 0.000 0.199 252 Q C 0.654 176.597 176.000 -0.094 0.000 0.966 252 Q CA 0.879 56.641 55.803 -0.069 0.000 0.845 252 Q CB 0.166 28.879 28.738 -0.041 0.000 0.907 252 Q HN 0.139 nan 8.270 nan 0.000 0.439 253 K N 1.057 121.396 120.400 -0.102 0.000 3.029 253 K HA 0.227 4.545 4.320 -0.003 0.000 0.169 253 K C -2.645 173.876 176.600 -0.133 0.000 1.090 253 K CA -1.768 54.454 56.287 -0.107 0.000 0.883 253 K CB 1.295 33.758 32.500 -0.062 0.000 1.080 253 K HN -0.080 nan 8.250 nan 0.000 0.613 254 P HA -0.021 nan 4.420 nan 0.000 0.271 254 P C -0.805 176.429 177.300 -0.109 0.000 1.218 254 P CA -0.558 62.395 63.100 -0.246 0.000 0.780 254 P CB 0.992 32.355 31.700 -0.562 0.000 0.901 255 L N 4.140 125.359 121.223 -0.008 0.000 2.295 255 L HA 0.525 4.863 4.340 -0.003 0.000 0.285 255 L C -0.968 175.965 176.870 0.105 0.000 1.035 255 L CA -0.662 54.205 54.840 0.045 0.000 0.806 255 L CB 0.876 42.941 42.059 0.009 0.000 1.214 255 L HN 0.202 nan 8.230 nan 0.000 0.426 256 L N 5.162 126.420 121.223 0.058 0.000 2.415 256 L HA 0.766 5.104 4.340 -0.003 0.000 0.268 256 L C -0.248 176.485 176.870 -0.229 0.000 0.984 256 L CA -0.018 54.783 54.840 -0.064 0.000 0.853 256 L CB 1.355 43.336 42.059 -0.131 0.000 1.215 256 L HN 0.686 nan 8.230 nan 0.000 0.419 257 G N 5.784 114.420 108.800 -0.274 0.000 2.335 257 G HA2 0.583 4.541 3.960 -0.003 0.000 0.314 257 G HA3 0.583 4.541 3.960 -0.003 0.000 0.314 257 G C -1.107 173.252 174.900 -0.902 0.000 1.129 257 G CA -0.423 44.298 45.100 -0.632 0.000 0.912 257 G HN 0.526 nan 8.290 nan 0.000 0.443 258 L N 2.782 123.394 121.223 -1.019 0.000 2.324 258 L HA 0.364 4.702 4.340 -0.003 0.000 0.274 258 L C -0.335 176.101 176.870 -0.723 0.000 1.012 258 L CA -0.658 53.759 54.840 -0.706 0.000 0.859 258 L CB 1.214 42.946 42.059 -0.545 0.000 1.224 258 L HN 0.543 nan 8.230 nan 0.000 0.429 259 F N 1.763 121.670 119.950 -0.071 0.000 2.641 259 F HA 0.577 5.103 4.527 -0.003 0.000 0.302 259 F C 0.940 176.720 175.800 -0.034 0.000 1.098 259 F CA -0.391 57.579 58.000 -0.050 0.000 1.318 259 F CB 0.453 39.426 39.000 -0.044 0.000 1.035 259 F HN 0.453 nan 8.300 nan 0.000 0.551 260 A N -0.614 122.240 122.820 0.057 0.000 2.599 260 A HA 0.385 4.703 4.320 -0.003 0.000 0.294 260 A C 0.017 177.615 177.584 0.023 0.000 1.055 260 A CA -0.657 51.410 52.037 0.051 0.000 0.683 260 A CB 0.493 19.536 19.000 0.071 0.000 1.278 260 A HN -0.059 nan 8.150 nan 0.000 0.412 261 D N 0.538 120.956 120.400 0.029 0.000 2.117 261 D HA 0.071 4.710 4.640 -0.003 0.000 0.198 261 D C 1.376 177.713 176.300 0.061 0.000 0.982 261 D CA 2.463 56.485 54.000 0.038 0.000 0.828 261 D CB 0.208 41.029 40.800 0.035 0.000 0.967 261 D HN 0.731 nan 8.370 nan 0.000 0.464 262 G N -0.346 108.489 108.800 0.059 0.000 3.407 262 G HA2 0.147 4.105 3.960 -0.003 0.000 0.187 262 G HA3 0.147 4.105 3.960 -0.003 0.000 0.187 262 G C -0.012 174.927 174.900 0.064 0.000 1.262 262 G CA -0.379 44.766 45.100 0.074 0.000 0.808 262 G HN -0.015 nan 8.290 nan 0.000 0.687 263 N N 0.827 119.557 118.700 0.050 0.000 2.525 263 N HA 0.274 5.012 4.740 -0.003 0.000 0.271 263 N C 0.244 175.774 175.510 0.033 0.000 1.194 263 N CA 0.016 53.085 53.050 0.033 0.000 0.964 263 N CB 1.065 39.556 38.487 0.007 0.000 1.126 263 N HN 0.282 nan 8.380 nan 0.000 0.452 264 M N 2.078 121.699 119.600 0.034 0.000 2.245 264 M HA 0.133 4.611 4.480 -0.003 0.000 0.330 264 M C -1.700 174.606 176.300 0.010 0.000 1.098 264 M CA -1.014 54.306 55.300 0.034 0.000 1.172 264 M CB -0.019 32.602 32.600 0.036 0.000 1.467 264 M HN 0.270 nan 8.290 nan 0.000 0.454 265 P HA 0.098 nan 4.420 nan 0.000 0.268 265 P C -0.748 176.545 177.300 -0.012 0.000 1.205 265 P CA -0.343 62.760 63.100 0.003 0.000 0.771 265 P CB 0.187 31.893 31.700 0.010 0.000 0.858 266 V N 1.491 121.398 119.914 -0.010 0.000 2.881 266 V HA 0.237 4.355 4.120 -0.003 0.000 0.303 266 V C 1.951 178.039 176.094 -0.010 0.000 1.070 266 V CA -0.404 61.879 62.300 -0.028 0.000 1.074 266 V CB 0.544 32.353 31.823 -0.023 0.000 1.012 266 V HN 0.558 nan 8.190 nan 0.000 0.482 267 R N 1.529 121.994 120.500 -0.059 0.000 2.062 267 R HA 0.008 4.347 4.340 -0.003 0.000 0.231 267 R C 0.082 176.508 176.300 0.210 0.000 1.136 267 R CA 1.334 57.418 56.100 -0.027 0.000 0.948 267 R CB 0.071 30.213 30.300 -0.264 0.000 0.845 267 R HN 0.748 nan 8.270 nan 0.000 0.430 268 W N 0.253 121.539 121.300 -0.023 0.000 2.647 268 W HA 0.493 5.151 4.660 -0.003 0.000 0.353 268 W C -0.609 175.893 176.519 -0.027 0.000 1.080 268 W CA -0.795 56.537 57.345 -0.021 0.000 1.208 268 W CB 0.559 29.999 29.460 -0.033 0.000 1.396 268 W HN -0.023 nan 8.180 nan 0.000 0.573 269 L N 1.376 122.733 121.223 0.223 0.000 2.341 269 L HA 1.005 5.344 4.340 -0.003 0.000 0.267 269 L C 0.453 177.369 176.870 0.076 0.000 1.009 269 L CA -0.821 54.085 54.840 0.109 0.000 0.819 269 L CB 1.994 44.093 42.059 0.067 0.000 1.323 269 L HN 0.537 nan 8.230 nan 0.000 0.425 270 G N 0.997 109.827 108.800 0.049 0.000 2.576 270 G HA2 0.621 4.579 3.960 -0.003 0.000 0.290 270 G HA3 0.621 4.579 3.960 -0.003 0.000 0.290 270 G C -3.252 171.662 174.900 0.024 0.000 1.442 270 G CA -0.707 44.412 45.100 0.031 0.000 0.792 270 G HN 0.281 nan 8.290 nan 0.000 0.491 271 P HA 0.376 nan 4.420 nan 0.000 0.276 271 P C -0.373 176.937 177.300 0.017 0.000 1.261 271 P CA -0.592 62.520 63.100 0.020 0.000 0.800 271 P CB 0.859 32.574 31.700 0.025 0.000 1.066 272 K N 0.758 121.162 120.400 0.008 0.000 2.202 272 K HA 0.523 4.841 4.320 -0.003 0.000 0.264 272 K C -0.311 176.299 176.600 0.017 0.000 1.010 272 K CA -0.591 55.689 56.287 -0.011 0.000 0.940 272 K CB 0.270 32.759 32.500 -0.019 0.000 0.983 272 K HN 0.506 nan 8.250 nan 0.000 0.475 273 A N 2.083 124.910 122.820 0.012 0.000 2.425 273 A HA 0.262 4.580 4.320 -0.003 0.000 0.249 273 A C -0.032 177.604 177.584 0.086 0.000 1.084 273 A CA 0.002 52.093 52.037 0.090 0.000 0.781 273 A CB 0.029 19.149 19.000 0.199 0.000 1.019 273 A HN 0.845 nan 8.150 nan 0.000 0.490 274 T N -0.779 113.839 114.554 0.107 0.000 2.910 274 T HA 0.512 4.860 4.350 -0.003 0.000 0.287 274 T C -0.444 174.353 174.700 0.162 0.000 1.050 274 T CA -0.550 61.622 62.100 0.120 0.000 1.011 274 T CB 0.720 69.647 68.868 0.099 0.000 1.195 274 T HN 0.613 nan 8.240 nan 0.000 0.540 275 Y N 1.957 122.281 120.300 0.039 0.000 2.569 275 Y HA 0.230 4.779 4.550 -0.003 0.000 0.332 275 Y C 0.848 176.794 175.900 0.077 0.000 1.120 275 Y CA 0.530 58.635 58.100 0.008 0.000 1.416 275 Y CB -0.665 37.745 38.460 -0.084 0.000 1.210 275 Y HN 0.923 nan 8.280 nan 0.000 0.528 276 H N 1.918 120.677 119.070 -0.518 0.000 2.958 276 H HA -0.188 4.366 4.556 -0.003 0.000 0.274 276 H C 1.583 176.823 175.328 -0.146 0.000 1.184 276 H CA 0.486 56.295 56.048 -0.398 0.000 1.143 276 H CB -1.496 27.969 29.762 -0.495 0.000 1.297 276 H HN 0.879 nan 8.280 nan 0.000 0.356 277 G N 0.768 109.597 108.800 0.048 0.000 2.485 277 G HA2 -0.342 3.616 3.960 -0.003 0.000 0.221 277 G HA3 -0.342 3.616 3.960 -0.003 0.000 0.221 277 G C 1.681 176.600 174.900 0.032 0.000 1.115 277 G CA 0.938 46.069 45.100 0.053 0.000 0.751 277 G HN 0.687 nan 8.290 nan 0.000 0.567 278 N N 0.624 119.332 118.700 0.013 0.000 2.409 278 N HA 0.006 4.744 4.740 -0.003 0.000 0.179 278 N C 1.960 177.455 175.510 -0.025 0.000 1.032 278 N CA 0.812 53.861 53.050 -0.001 0.000 0.898 278 N CB -0.174 38.308 38.487 -0.008 0.000 0.971 278 N HN 0.443 nan 8.380 nan 0.000 0.441 279 I N 0.852 121.392 120.570 -0.051 0.000 2.512 279 I HA -0.056 4.113 4.170 -0.003 0.000 0.247 279 I C 1.077 177.179 176.117 -0.026 0.000 1.094 279 I CA 0.662 61.920 61.300 -0.068 0.000 1.427 279 I CB -0.084 37.821 38.000 -0.159 0.000 1.149 279 I HN -0.149 nan 8.210 nan 0.000 0.438 280 D N 1.409 121.809 120.400 0.000 0.000 2.312 280 D HA 0.023 4.661 4.640 -0.003 0.000 0.211 280 D C 0.460 176.775 176.300 0.025 0.000 0.964 280 D CA 0.973 54.987 54.000 0.025 0.000 0.877 280 D CB 0.136 40.970 40.800 0.057 0.000 0.924 280 D HN 0.325 nan 8.370 nan 0.000 0.515 281 K N 0.529 120.943 120.400 0.023 0.000 2.395 281 K HA 0.403 4.721 4.320 -0.003 0.000 0.247 281 K C -2.488 174.124 176.600 0.020 0.000 0.973 281 K CA -1.715 54.587 56.287 0.025 0.000 0.828 281 K CB 2.398 34.918 32.500 0.034 0.000 1.272 281 K HN -0.155 nan 8.250 nan 0.000 0.439 282 P HA 0.084 nan 4.420 nan 0.000 0.272 282 P C -0.891 176.423 177.300 0.024 0.000 1.240 282 P CA -0.398 62.712 63.100 0.017 0.000 0.791 282 P CB 0.529 32.238 31.700 0.014 0.000 0.978 283 A N 1.126 123.961 122.820 0.024 0.000 2.407 283 A HA 0.366 4.684 4.320 -0.003 0.000 0.248 283 A C 0.142 177.751 177.584 0.043 0.000 1.082 283 A CA -0.337 51.722 52.037 0.036 0.000 0.785 283 A CB -0.084 18.936 19.000 0.033 0.000 1.020 283 A HN 0.353 nan 8.150 nan 0.000 0.489 284 V N 1.227 121.179 119.914 0.063 0.000 2.713 284 V HA 0.588 4.706 4.120 -0.003 0.000 0.307 284 V C 0.301 176.457 176.094 0.103 0.000 1.052 284 V CA -0.264 62.075 62.300 0.065 0.000 0.967 284 V CB 1.931 33.789 31.823 0.059 0.000 1.019 284 V HN 0.941 nan 8.190 nan 0.000 0.459 285 T N 2.225 116.822 114.554 0.072 0.000 2.881 285 T HA 0.307 4.655 4.350 -0.003 0.000 0.291 285 T C -0.284 174.427 174.700 0.019 0.000 0.990 285 T CA -0.327 61.829 62.100 0.093 0.000 0.976 285 T CB 0.885 69.765 68.868 0.019 0.000 0.970 285 T HN 0.755 nan 8.240 nan 0.000 0.438 286 c N 3.623 122.220 118.600 -0.005 0.000 2.689 286 c HA 0.549 5.117 4.570 -0.003 0.000 0.409 286 c C 1.141 175.062 174.090 -0.283 0.000 1.293 286 c CA -0.570 55.655 56.329 -0.173 0.000 2.136 286 c CB -0.532 41.781 42.510 -0.328 0.000 2.719 286 c HN 0.925 nan 8.230 nan 0.000 0.644 287 T N 1.775 116.205 114.554 -0.206 0.000 2.861 287 T HA 0.457 4.805 4.350 -0.003 0.000 0.287 287 T C -2.863 171.768 174.700 -0.115 0.000 1.003 287 T CA -1.395 60.599 62.100 -0.176 0.000 0.977 287 T CB 1.481 70.308 68.868 -0.068 0.000 0.996 287 T HN 0.333 nan 8.240 nan 0.000 0.448 288 P HA 0.165 nan 4.420 nan 0.000 0.269 288 P C -0.332 177.026 177.300 0.098 0.000 1.209 288 P CA -0.475 62.685 63.100 0.100 0.000 0.776 288 P CB 0.394 32.142 31.700 0.080 0.000 0.876 289 N N 3.400 122.185 118.700 0.142 0.000 2.411 289 N HA 0.107 4.845 4.740 -0.003 0.000 0.259 289 N C -1.765 173.781 175.510 0.060 0.000 1.103 289 N CA -2.105 50.998 53.050 0.088 0.000 0.954 289 N CB 0.107 38.646 38.487 0.087 0.000 1.085 289 N HN 0.161 nan 8.380 nan 0.000 0.485 290 P HA -0.069 nan 4.420 nan 0.000 0.225 290 P C 0.127 177.442 177.300 0.025 0.000 1.148 290 P CA 1.233 64.350 63.100 0.028 0.000 0.779 290 P CB 0.274 31.986 31.700 0.020 0.000 0.780 291 Q N -0.741 119.076 119.800 0.027 0.000 2.280 291 Q HA 0.096 4.434 4.340 -0.003 0.000 0.201 291 Q C 1.891 177.904 176.000 0.021 0.000 0.890 291 Q CA -0.186 55.631 55.803 0.022 0.000 0.947 291 Q CB -0.099 28.651 28.738 0.021 0.000 1.081 291 Q HN 0.391 nan 8.270 nan 0.000 0.502 292 R N 0.581 121.096 120.500 0.026 0.000 2.152 292 R HA -0.062 4.277 4.340 -0.003 0.000 0.232 292 R C 0.193 176.494 176.300 0.002 0.000 1.117 292 R CA 0.603 56.712 56.100 0.016 0.000 0.981 292 R CB -0.378 29.939 30.300 0.027 0.000 0.870 292 R HN 0.069 nan 8.270 nan 0.000 0.451 293 N N 0.489 119.193 118.700 0.006 0.000 4.257 293 N HA -0.169 4.569 4.740 -0.003 0.000 0.328 293 N C -0.627 174.874 175.510 -0.015 0.000 2.076 293 N CA 0.971 54.020 53.050 -0.001 0.000 3.019 293 N CB -0.259 38.229 38.487 0.002 0.000 0.311 293 N HN 0.344 nan 8.380 nan 0.000 0.810 294 D N 0.220 120.613 120.400 -0.011 0.000 2.317 294 D HA 0.031 4.669 4.640 -0.003 0.000 0.211 294 D C 1.677 177.961 176.300 -0.027 0.000 0.966 294 D CA 1.657 55.646 54.000 -0.019 0.000 0.876 294 D CB 0.159 40.953 40.800 -0.010 0.000 0.927 294 D HN 0.521 nan 8.370 nan 0.000 0.519 295 S N -1.175 114.514 115.700 -0.019 0.000 2.524 295 S HA 0.084 4.552 4.470 -0.003 0.000 0.216 295 S C 0.584 175.163 174.600 -0.034 0.000 0.987 295 S CA -0.382 57.809 58.200 -0.014 0.000 0.909 295 S CB 0.319 63.524 63.200 0.009 0.000 0.781 295 S HN -0.077 nan 8.310 nan 0.000 0.521 296 V N 5.228 125.108 119.914 -0.056 0.000 2.318 296 V HA 0.406 4.524 4.120 -0.003 0.000 0.271 296 V C -2.225 173.752 176.094 -0.194 0.000 1.030 296 V CA -2.248 59.988 62.300 -0.108 0.000 0.844 296 V CB 0.791 32.582 31.823 -0.053 0.000 1.015 296 V HN 0.306 nan 8.190 nan 0.000 0.460 297 P HA 0.080 nan 4.420 nan 0.000 0.266 297 P C 0.204 177.342 177.300 -0.271 0.000 1.195 297 P CA 0.209 63.102 63.100 -0.346 0.000 0.768 297 P CB 0.571 31.938 31.700 -0.556 0.000 0.838 298 T N 0.022 114.465 114.554 -0.185 0.000 2.816 298 T HA 0.122 4.470 4.350 -0.003 0.000 0.282 298 T C 1.319 175.929 174.700 -0.149 0.000 0.993 298 T CA -0.772 61.241 62.100 -0.144 0.000 0.994 298 T CB 0.405 69.208 68.868 -0.108 0.000 1.025 298 T HN 0.175 nan 8.240 nan 0.000 0.529 299 L N 1.245 122.392 121.223 -0.127 0.000 2.079 299 L HA 0.051 4.389 4.340 -0.003 0.000 0.210 299 L C 2.732 179.534 176.870 -0.113 0.000 1.081 299 L CA 2.346 57.117 54.840 -0.115 0.000 0.752 299 L CB -1.427 40.565 42.059 -0.112 0.000 0.896 299 L HN 0.938 nan 8.230 nan 0.000 0.433 300 A N -1.522 121.232 122.820 -0.111 0.000 1.930 300 A HA -0.214 4.104 4.320 -0.003 0.000 0.217 300 A C 2.173 179.698 177.584 -0.098 0.000 1.175 300 A CA 1.597 53.575 52.037 -0.099 0.000 0.627 300 A CB -0.426 18.521 19.000 -0.087 0.000 0.815 300 A HN 0.639 nan 8.150 nan 0.000 0.443 301 Q N -0.889 118.844 119.800 -0.111 0.000 2.046 301 Q HA -0.081 4.258 4.340 -0.003 0.000 0.200 301 Q C 2.243 178.167 176.000 -0.127 0.000 0.975 301 Q CA 1.547 57.280 55.803 -0.117 0.000 0.836 301 Q CB -0.282 28.374 28.738 -0.137 0.000 0.896 301 Q HN 0.678 nan 8.270 nan 0.000 0.428 302 M N 0.027 119.539 119.600 -0.147 0.000 2.108 302 M HA -0.180 4.298 4.480 -0.003 0.000 0.261 302 M C 2.173 178.411 176.300 -0.102 0.000 1.066 302 M CA 1.464 56.688 55.300 -0.126 0.000 1.107 302 M CB -0.544 31.986 32.600 -0.117 0.000 1.356 302 M HN 0.218 nan 8.290 nan 0.000 0.406 303 T N -0.189 114.302 114.554 -0.105 0.000 2.708 303 T HA -0.167 4.181 4.350 -0.003 0.000 0.266 303 T C 1.283 175.902 174.700 -0.135 0.000 1.037 303 T CA 1.770 63.802 62.100 -0.113 0.000 1.146 303 T CB -0.398 68.409 68.868 -0.102 0.000 0.865 303 T HN 0.371 nan 8.240 nan 0.000 0.435 304 D N 0.541 120.871 120.400 -0.118 0.000 2.084 304 D HA -0.087 4.551 4.640 -0.003 0.000 0.194 304 D C 2.323 178.542 176.300 -0.135 0.000 0.990 304 D CA 0.904 54.834 54.000 -0.117 0.000 0.826 304 D CB 0.017 40.767 40.800 -0.082 0.000 0.971 304 D HN -0.041 nan 8.370 nan 0.000 0.453 305 K N 0.408 120.738 120.400 -0.116 0.000 2.032 305 K HA -0.081 4.237 4.320 -0.003 0.000 0.209 305 K C 1.963 178.473 176.600 -0.149 0.000 1.048 305 K CA 1.249 57.470 56.287 -0.109 0.000 0.927 305 K CB -0.794 31.659 32.500 -0.078 0.000 0.712 305 K HN 0.158 nan 8.250 nan 0.000 0.441 306 A N 1.274 123.998 122.820 -0.160 0.000 1.892 306 A HA -0.177 4.141 4.320 -0.003 0.000 0.218 306 A C 2.377 179.743 177.584 -0.362 0.000 1.188 306 A CA 1.799 53.711 52.037 -0.209 0.000 0.631 306 A CB -0.653 18.244 19.000 -0.171 0.000 0.822 306 A HN 0.318 nan 8.150 nan 0.000 0.447 307 I N -0.718 119.612 120.570 -0.400 0.000 2.226 307 I HA -0.266 3.902 4.170 -0.003 0.000 0.245 307 I C 2.618 178.423 176.117 -0.521 0.000 1.100 307 I CA 1.794 62.718 61.300 -0.627 0.000 1.374 307 I CB -0.460 37.179 38.000 -0.601 0.000 1.057 307 I HN 0.586 nan 8.210 nan 0.000 0.413 308 E N 1.657 121.675 120.200 -0.303 0.000 2.023 308 E HA -0.245 4.103 4.350 -0.003 0.000 0.196 308 E C 2.393 178.880 176.600 -0.188 0.000 1.003 308 E CA 1.575 57.865 56.400 -0.184 0.000 0.809 308 E CB -0.107 29.524 29.700 -0.114 0.000 0.755 308 E HN 0.438 nan 8.360 nan 0.000 0.449 309 L N 0.506 121.612 121.223 -0.195 0.000 2.046 309 L HA -0.208 4.130 4.340 -0.003 0.000 0.208 309 L C 2.711 179.452 176.870 -0.216 0.000 1.077 309 L CA 0.961 55.703 54.840 -0.165 0.000 0.747 309 L CB -0.394 41.585 42.059 -0.133 0.000 0.896 309 L HN 0.261 nan 8.230 nan 0.000 0.432 310 L N -0.470 120.522 121.223 -0.385 0.000 2.217 310 L HA -0.109 4.229 4.340 -0.003 0.000 0.211 310 L C 2.683 179.297 176.870 -0.426 0.000 1.107 310 L CA 1.068 55.612 54.840 -0.493 0.000 0.783 310 L CB -0.519 41.001 42.059 -0.898 0.000 0.919 310 L HN 0.347 nan 8.230 nan 0.000 0.442 311 S N -0.708 114.746 115.700 -0.410 0.000 2.547 311 S HA -0.111 4.357 4.470 -0.003 0.000 0.235 311 S C 1.679 176.321 174.600 0.070 0.000 0.980 311 S CA 0.507 58.691 58.200 -0.027 0.000 0.941 311 S CB -0.262 62.983 63.200 0.074 0.000 0.763 311 S HN 0.408 nan 8.310 nan 0.000 0.532 312 K N 1.424 121.823 120.400 -0.002 0.000 2.366 312 K HA 0.123 4.441 4.320 -0.003 0.000 0.198 312 K C 0.622 177.249 176.600 0.046 0.000 1.044 312 K CA 0.074 56.375 56.287 0.024 0.000 0.973 312 K CB -0.104 32.392 32.500 -0.006 0.000 0.767 312 K HN 0.328 nan 8.250 nan 0.000 0.475 313 N N 1.893 120.630 118.700 0.061 0.000 2.442 313 N HA -0.051 4.687 4.740 -0.003 0.000 0.265 313 N C 0.378 175.954 175.510 0.111 0.000 1.138 313 N CA 0.358 53.457 53.050 0.081 0.000 0.956 313 N CB 1.073 39.620 38.487 0.099 0.000 1.067 313 N HN 0.007 nan 8.380 nan 0.000 0.474 314 E N 3.377 123.626 120.200 0.082 0.000 2.208 314 E HA -0.083 4.266 4.350 -0.003 0.000 0.193 314 E C 0.955 177.604 176.600 0.080 0.000 0.988 314 E CA 0.883 57.331 56.400 0.080 0.000 0.828 314 E CB 0.237 29.971 29.700 0.056 0.000 0.763 314 E HN 0.635 nan 8.360 nan 0.000 0.478 315 K N -0.220 120.227 120.400 0.078 0.000 2.211 315 K HA 0.023 4.341 4.320 -0.003 0.000 0.203 315 K C 0.987 177.635 176.600 0.081 0.000 1.050 315 K CA 0.800 57.128 56.287 0.067 0.000 0.945 315 K CB 0.242 32.777 32.500 0.058 0.000 0.732 315 K HN 0.166 nan 8.250 nan 0.000 0.451 316 G N 0.146 109.025 108.800 0.131 0.000 2.331 316 G HA2 0.096 4.054 3.960 -0.003 0.000 0.402 316 G HA3 0.096 4.054 3.960 -0.003 0.000 0.402 316 G C -1.423 173.632 174.900 0.258 0.000 1.275 316 G CA -0.614 44.575 45.100 0.149 0.000 1.003 316 G HN 0.183 nan 8.290 nan 0.000 0.500 317 F N -2.300 117.698 119.950 0.080 0.000 2.713 317 F HA 0.864 5.389 4.527 -0.003 0.000 0.311 317 F C -1.497 174.374 175.800 0.118 0.000 1.141 317 F CA -1.903 56.147 58.000 0.083 0.000 0.939 317 F CB 1.648 40.666 39.000 0.029 0.000 1.325 317 F HN 0.981 nan 8.300 nan 0.000 0.453 318 F N 3.617 123.721 119.950 0.257 0.000 2.518 318 F HA 0.806 5.331 4.527 -0.003 0.000 0.323 318 F C -2.162 173.797 175.800 0.266 0.000 1.129 318 F CA -1.158 56.925 58.000 0.139 0.000 0.920 318 F CB 1.793 40.836 39.000 0.073 0.000 1.160 318 F HN 0.731 nan 8.300 nan 0.000 0.440 319 L N 6.020 126.888 121.223 -0.591 0.000 2.410 319 L HA 0.519 4.857 4.340 -0.003 0.000 0.270 319 L C -1.567 174.942 176.870 -0.602 0.000 0.983 319 L CA -0.299 54.326 54.840 -0.358 0.000 0.822 319 L CB 2.054 44.111 42.059 -0.004 0.000 1.285 319 L HN 0.761 nan 8.230 nan 0.000 0.409 320 Q N 3.879 123.489 119.800 -0.317 0.000 2.333 320 Q HA 0.711 5.049 4.340 -0.003 0.000 0.268 320 Q C -1.940 174.031 176.000 -0.048 0.000 1.007 320 Q CA -0.719 54.994 55.803 -0.151 0.000 0.810 320 Q CB 1.963 30.777 28.738 0.126 0.000 1.264 320 Q HN 0.631 nan 8.270 nan 0.000 0.452 321 V N 3.875 123.749 119.914 -0.067 0.000 2.459 321 V HA 0.416 4.535 4.120 -0.003 0.000 0.295 321 V C -0.538 175.539 176.094 -0.029 0.000 1.029 321 V CA -0.628 61.644 62.300 -0.047 0.000 0.874 321 V CB 1.612 33.388 31.823 -0.079 0.000 0.985 321 V HN 0.808 nan 8.190 nan 0.000 0.438 322 E N 3.077 123.279 120.200 0.004 0.000 2.191 322 E HA 0.532 4.881 4.350 -0.003 0.000 0.263 322 E C -0.046 176.548 176.600 -0.010 0.000 0.881 322 E CA -0.620 55.791 56.400 0.018 0.000 0.757 322 E CB 1.838 31.598 29.700 0.101 0.000 1.147 322 E HN 0.844 nan 8.360 nan 0.000 0.414 323 G N 3.154 111.926 108.800 -0.047 0.000 2.663 323 G HA2 0.374 4.332 3.960 -0.003 0.000 0.320 323 G HA3 0.374 4.332 3.960 -0.003 0.000 0.320 323 G C 0.597 175.468 174.900 -0.047 0.000 0.937 323 G CA 0.247 45.302 45.100 -0.074 0.000 1.332 323 G HN 0.565 nan 8.290 nan 0.000 0.461 324 A N 2.166 124.972 122.820 -0.022 0.000 1.898 324 A HA 0.058 4.376 4.320 -0.003 0.000 0.214 324 A C 2.433 179.995 177.584 -0.037 0.000 1.183 324 A CA 1.577 53.608 52.037 -0.010 0.000 0.622 324 A CB -0.142 18.847 19.000 -0.019 0.000 0.824 324 A HN 0.499 nan 8.150 nan 0.000 0.444 325 S N 0.199 115.866 115.700 -0.056 0.000 2.603 325 S HA 0.026 4.495 4.470 -0.003 0.000 0.229 325 S C 1.518 176.081 174.600 -0.061 0.000 0.972 325 S CA 0.588 58.757 58.200 -0.053 0.000 0.935 325 S CB -0.535 62.632 63.200 -0.055 0.000 0.769 325 S HN 0.531 nan 8.310 nan 0.000 0.536 326 I N 1.752 122.275 120.570 -0.078 0.000 2.099 326 I HA -0.255 3.913 4.170 -0.003 0.000 0.239 326 I C 2.486 178.538 176.117 -0.108 0.000 1.066 326 I CA 1.793 63.034 61.300 -0.100 0.000 1.324 326 I CB -0.556 37.381 38.000 -0.105 0.000 1.037 326 I HN 0.284 nan 8.210 nan 0.000 0.401 327 D N 1.105 121.476 120.400 -0.050 0.000 2.104 327 D HA -0.222 4.416 4.640 -0.003 0.000 0.194 327 D C 2.142 178.477 176.300 0.058 0.000 0.994 327 D CA 1.728 55.730 54.000 0.004 0.000 0.830 327 D CB 0.075 41.012 40.800 0.229 0.000 0.959 327 D HN 0.203 nan 8.370 nan 0.000 0.452 328 K N -0.539 119.947 120.400 0.144 0.000 2.057 328 K HA -0.118 4.201 4.320 -0.003 0.000 0.207 328 K C 2.338 178.986 176.600 0.080 0.000 1.049 328 K CA 0.963 57.366 56.287 0.193 0.000 0.931 328 K CB -0.061 32.486 32.500 0.079 0.000 0.714 328 K HN 0.206 nan 8.250 nan 0.000 0.440 329 Q N 0.867 120.654 119.800 -0.022 0.000 2.230 329 Q HA -0.131 4.207 4.340 -0.003 0.000 0.202 329 Q C 1.683 177.606 176.000 -0.129 0.000 0.963 329 Q CA 1.122 56.888 55.803 -0.061 0.000 0.866 329 Q CB -0.161 28.540 28.738 -0.062 0.000 0.931 329 Q HN 0.339 nan 8.270 nan 0.000 0.452 330 D N -0.092 120.181 120.400 -0.212 0.000 2.117 330 D HA -0.158 4.481 4.640 -0.003 0.000 0.198 330 D C 1.686 177.813 176.300 -0.289 0.000 0.982 330 D CA 0.845 54.653 54.000 -0.321 0.000 0.828 330 D CB 0.201 40.516 40.800 -0.808 0.000 0.967 330 D HN 0.304 nan 8.370 nan 0.000 0.464 331 H N 0.101 119.099 119.070 -0.120 0.000 2.352 331 H HA -0.037 4.517 4.556 -0.003 0.000 0.299 331 H C 1.749 177.054 175.328 -0.039 0.000 1.097 331 H CA 1.391 57.499 56.048 0.099 0.000 1.311 331 H CB -0.116 29.740 29.762 0.156 0.000 1.377 331 H HN 0.151 nan 8.280 nan 0.000 0.504 332 A N 0.291 123.123 122.820 0.021 0.000 2.206 332 A HA 0.359 4.677 4.320 -0.003 0.000 0.211 332 A C 1.541 178.986 177.584 -0.232 0.000 1.158 332 A CA 0.880 52.877 52.037 -0.067 0.000 0.761 332 A CB -0.268 18.705 19.000 -0.045 0.000 0.801 332 A HN 0.450 nan 8.150 nan 0.000 0.473 333 A N -0.287 122.230 122.820 -0.504 0.000 2.846 333 A HA -0.177 4.141 4.320 -0.003 0.000 0.287 333 A C 0.174 177.389 177.584 -0.615 0.000 1.469 333 A CA 0.833 52.190 52.037 -1.135 0.000 0.757 333 A CB -2.410 16.142 19.000 -0.745 0.000 1.033 333 A HN 0.636 nan 8.150 nan 0.000 0.516 334 N N -0.417 118.085 118.700 -0.330 0.000 2.626 334 N HA 0.415 5.153 4.740 -0.003 0.000 0.242 334 N C -1.792 173.715 175.510 -0.004 0.000 1.005 334 N CA -1.714 51.272 53.050 -0.107 0.000 0.905 334 N CB 1.262 39.710 38.487 -0.065 0.000 1.128 334 N HN 0.064 nan 8.380 nan 0.000 0.512 335 P HA -0.096 nan 4.420 nan 0.000 0.215 335 P C 1.331 178.650 177.300 0.031 0.000 1.157 335 P CA 1.101 64.278 63.100 0.129 0.000 0.874 335 P CB 0.365 32.148 31.700 0.137 0.000 0.790 336 c N -1.107 117.505 118.600 0.020 0.000 2.413 336 c HA -0.055 4.513 4.570 -0.003 0.000 0.276 336 c C 2.953 177.108 174.090 0.108 0.000 1.248 336 c CA 1.622 57.990 56.329 0.065 0.000 1.742 336 c CB -2.015 40.539 42.510 0.074 0.000 2.017 336 c HN 0.324 nan 8.230 nan 0.000 0.481 337 G N -0.822 108.003 108.800 0.043 0.000 2.404 337 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.215 337 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.215 337 G C 1.551 176.409 174.900 -0.069 0.000 1.174 337 G CA 0.882 45.980 45.100 -0.004 0.000 0.780 337 G HN 0.672 nan 8.290 nan 0.000 0.537 338 Q N -0.039 119.730 119.800 -0.053 0.000 2.050 338 Q HA -0.078 4.261 4.340 -0.003 0.000 0.202 338 Q C 2.539 178.474 176.000 -0.108 0.000 0.980 338 Q CA 1.324 57.084 55.803 -0.072 0.000 0.840 338 Q CB -0.243 28.486 28.738 -0.015 0.000 0.898 338 Q HN 0.534 nan 8.270 nan 0.000 0.424 339 I N 0.420 120.936 120.570 -0.091 0.000 2.252 339 I HA -0.169 3.999 4.170 -0.003 0.000 0.245 339 I C 2.373 178.262 176.117 -0.379 0.000 1.102 339 I CA 1.039 62.266 61.300 -0.123 0.000 1.385 339 I CB -0.599 37.376 38.000 -0.042 0.000 1.064 339 I HN 0.394 nan 8.210 nan 0.000 0.414 340 G N 0.445 108.896 108.800 -0.582 0.000 2.422 340 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.218 340 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.218 340 G C 1.503 175.980 174.900 -0.704 0.000 1.146 340 G CA 0.415 44.784 45.100 -1.219 0.000 0.769 340 G HN 0.280 nan 8.290 nan 0.000 0.547 341 E N 0.597 120.555 120.200 -0.404 0.000 2.204 341 E HA -0.068 4.280 4.350 -0.003 0.000 0.194 341 E C 2.650 179.076 176.600 -0.291 0.000 0.989 341 E CA 1.154 57.379 56.400 -0.292 0.000 0.824 341 E CB -0.581 29.004 29.700 -0.191 0.000 0.756 341 E HN 0.367 nan 8.360 nan 0.000 0.477 342 T N 0.804 115.179 114.554 -0.299 0.000 2.857 342 T HA -0.041 4.307 4.350 -0.003 0.000 0.266 342 T C 2.162 176.605 174.700 -0.428 0.000 1.048 342 T CA 0.699 62.614 62.100 -0.308 0.000 1.139 342 T CB -0.090 68.649 68.868 -0.215 0.000 0.874 342 T HN -0.031 nan 8.240 nan 0.000 0.455 343 V N 1.881 121.549 119.914 -0.410 0.000 2.358 343 V HA -0.158 3.960 4.120 -0.003 0.000 0.246 343 V C 2.462 178.355 176.094 -0.335 0.000 1.047 343 V CA 1.841 63.922 62.300 -0.365 0.000 1.035 343 V CB -0.549 31.067 31.823 -0.344 0.000 0.658 343 V HN 0.436 nan 8.190 nan 0.000 0.452 344 D N -0.062 120.131 120.400 -0.345 0.000 2.116 344 D HA -0.210 4.428 4.640 -0.003 0.000 0.193 344 D C 1.971 178.132 176.300 -0.232 0.000 0.998 344 D CA 1.547 55.391 54.000 -0.260 0.000 0.836 344 D CB -0.214 40.434 40.800 -0.252 0.000 0.951 344 D HN 0.280 nan 8.370 nan 0.000 0.449 345 L N 0.603 121.670 121.223 -0.259 0.000 2.042 345 L HA -0.134 4.204 4.340 -0.003 0.000 0.210 345 L C 1.773 178.483 176.870 -0.266 0.000 1.076 345 L CA 2.117 56.814 54.840 -0.239 0.000 0.749 345 L CB -0.956 40.957 42.059 -0.243 0.000 0.893 345 L HN 0.052 nan 8.230 nan 0.000 0.432 346 D N -0.741 119.440 120.400 -0.364 0.000 2.123 346 D HA -0.245 4.394 4.640 -0.003 0.000 0.196 346 D C 1.972 178.137 176.300 -0.225 0.000 0.992 346 D CA 1.714 55.489 54.000 -0.375 0.000 0.833 346 D CB -0.014 40.448 40.800 -0.565 0.000 0.954 346 D HN 0.565 nan 8.370 nan 0.000 0.455 347 E N -0.145 119.945 120.200 -0.183 0.000 2.077 347 E HA -0.176 4.173 4.350 -0.003 0.000 0.193 347 E C 2.204 178.735 176.600 -0.115 0.000 0.989 347 E CA 0.958 57.285 56.400 -0.121 0.000 0.800 347 E CB -0.220 29.420 29.700 -0.101 0.000 0.746 347 E HN 0.392 nan 8.360 nan 0.000 0.452 348 A N 1.041 123.782 122.820 -0.132 0.000 1.908 348 A HA -0.165 4.153 4.320 -0.003 0.000 0.218 348 A C 2.515 180.034 177.584 -0.108 0.000 1.181 348 A CA 1.317 53.284 52.037 -0.116 0.000 0.627 348 A CB -0.694 18.231 19.000 -0.125 0.000 0.818 348 A HN 0.126 nan 8.150 nan 0.000 0.445 349 V N -0.069 119.766 119.914 -0.132 0.000 2.407 349 V HA -0.314 3.804 4.120 -0.003 0.000 0.248 349 V C 2.609 178.645 176.094 -0.096 0.000 1.055 349 V CA 2.179 64.406 62.300 -0.121 0.000 1.049 349 V CB -0.942 30.787 31.823 -0.156 0.000 0.662 349 V HN 0.634 nan 8.190 nan 0.000 0.455 350 Q N -0.501 119.239 119.800 -0.099 0.000 2.020 350 Q HA -0.188 4.150 4.340 -0.003 0.000 0.202 350 Q C 2.612 178.586 176.000 -0.044 0.000 0.982 350 Q CA 1.315 57.074 55.803 -0.074 0.000 0.838 350 Q CB -0.249 28.449 28.738 -0.066 0.000 0.899 350 Q HN 0.461 nan 8.270 nan 0.000 0.423 351 R N 0.517 120.993 120.500 -0.041 0.000 2.096 351 R HA -0.143 4.195 4.340 -0.003 0.000 0.240 351 R C 2.183 178.496 176.300 0.023 0.000 1.139 351 R CA 1.554 57.645 56.100 -0.015 0.000 0.952 351 R CB -1.222 29.055 30.300 -0.039 0.000 0.854 351 R HN 0.322 nan 8.270 nan 0.000 0.436 352 A N 1.022 123.843 122.820 0.002 0.000 1.908 352 A HA -0.125 4.193 4.320 -0.003 0.000 0.218 352 A C 2.472 180.117 177.584 0.103 0.000 1.181 352 A CA 1.309 53.377 52.037 0.052 0.000 0.627 352 A CB -0.617 18.387 19.000 0.007 0.000 0.818 352 A HN 0.227 nan 8.150 nan 0.000 0.445 353 L N -0.983 120.247 121.223 0.011 0.000 2.093 353 L HA -0.181 4.157 4.340 -0.003 0.000 0.208 353 L C 2.587 179.432 176.870 -0.040 0.000 1.085 353 L CA 1.447 56.250 54.840 -0.062 0.000 0.755 353 L CB -0.455 41.511 42.059 -0.156 0.000 0.904 353 L HN 0.477 nan 8.230 nan 0.000 0.435 354 E N -0.411 119.794 120.200 0.009 0.000 2.058 354 E HA -0.277 4.071 4.350 -0.003 0.000 0.194 354 E C 1.942 178.592 176.600 0.083 0.000 0.997 354 E CA 1.685 58.100 56.400 0.025 0.000 0.801 354 E CB -0.189 29.532 29.700 0.036 0.000 0.746 354 E HN 0.406 nan 8.360 nan 0.000 0.450 355 F N 1.277 121.229 119.950 0.004 0.000 2.113 355 F HA -0.131 4.394 4.527 -0.003 0.000 0.297 355 F C 2.181 178.018 175.800 0.061 0.000 1.103 355 F CA 1.443 59.466 58.000 0.038 0.000 1.248 355 F CB -0.345 38.692 39.000 0.062 0.000 0.999 355 F HN -0.041 nan 8.300 nan 0.000 0.475 356 A N 0.541 123.450 122.820 0.148 0.000 1.978 356 A HA -0.221 4.097 4.320 -0.003 0.000 0.220 356 A C 2.353 179.965 177.584 0.047 0.000 1.170 356 A CA 1.768 53.851 52.037 0.077 0.000 0.636 356 A CB -0.836 18.330 19.000 0.277 0.000 0.810 356 A HN 0.433 nan 8.150 nan 0.000 0.448 357 K N 0.057 120.467 120.400 0.018 0.000 2.097 357 K HA -0.117 4.201 4.320 -0.003 0.000 0.205 357 K C 1.875 178.462 176.600 -0.022 0.000 1.050 357 K CA 1.570 57.878 56.287 0.035 0.000 0.938 357 K CB -0.152 32.314 32.500 -0.057 0.000 0.718 357 K HN 0.557 nan 8.250 nan 0.000 0.442 358 K N 0.481 120.819 120.400 -0.102 0.000 2.007 358 K HA -0.103 4.215 4.320 -0.003 0.000 0.206 358 K C 2.101 178.588 176.600 -0.187 0.000 1.047 358 K CA 0.897 57.108 56.287 -0.125 0.000 0.937 358 K CB -0.170 32.249 32.500 -0.134 0.000 0.718 358 K HN 0.068 nan 8.250 nan 0.000 0.438 359 E N 0.445 120.417 120.200 -0.381 0.000 2.085 359 E HA -0.191 4.158 4.350 -0.003 0.000 0.194 359 E C 1.316 177.800 176.600 -0.194 0.000 0.994 359 E CA 1.540 57.700 56.400 -0.399 0.000 0.801 359 E CB -0.108 29.082 29.700 -0.851 0.000 0.743 359 E HN 0.508 nan 8.360 nan 0.000 0.453 360 G N 0.745 109.465 108.800 -0.134 0.000 2.184 360 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.264 360 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.264 360 G C 0.561 175.421 174.900 -0.066 0.000 0.975 360 G CA 0.602 45.663 45.100 -0.065 0.000 0.642 360 G HN 0.366 nan 8.290 nan 0.000 0.536 361 N N 0.244 118.903 118.700 -0.069 0.000 2.387 361 N HA 0.146 4.884 4.740 -0.003 0.000 0.259 361 N C -0.563 174.921 175.510 -0.043 0.000 1.369 361 N CA 0.188 53.209 53.050 -0.049 0.000 0.867 361 N CB 1.161 39.627 38.487 -0.035 0.000 1.341 361 N HN 0.261 nan 8.380 nan 0.000 0.495 362 T N 1.559 116.096 114.554 -0.029 0.000 2.779 362 T HA 0.322 4.670 4.350 -0.003 0.000 0.280 362 T C -0.324 174.385 174.700 0.014 0.000 0.987 362 T CA -0.436 61.666 62.100 0.003 0.000 0.966 362 T CB 1.954 70.895 68.868 0.121 0.000 0.933 362 T HN 0.012 nan 8.240 nan 0.000 0.442 363 L N 5.673 126.889 121.223 -0.012 0.000 2.260 363 L HA 0.617 4.956 4.340 -0.003 0.000 0.289 363 L C -0.866 176.018 176.870 0.023 0.000 1.057 363 L CA -0.263 54.577 54.840 -0.001 0.000 0.811 363 L CB 0.496 42.552 42.059 -0.005 0.000 1.184 363 L HN 0.417 nan 8.230 nan 0.000 0.429 364 V N 6.890 126.852 119.914 0.080 0.000 2.459 364 V HA 0.535 4.653 4.120 -0.003 0.000 0.295 364 V C 0.041 176.152 176.094 0.028 0.000 1.029 364 V CA -0.444 61.894 62.300 0.063 0.000 0.874 364 V CB 1.610 33.505 31.823 0.120 0.000 0.985 364 V HN 0.640 nan 8.190 nan 0.000 0.438 365 I N 4.452 125.002 120.570 -0.033 0.000 2.499 365 I HA 0.522 4.690 4.170 -0.003 0.000 0.288 365 I C -0.932 175.115 176.117 -0.117 0.000 1.048 365 I CA -0.786 60.473 61.300 -0.068 0.000 1.062 365 I CB 2.310 40.262 38.000 -0.080 0.000 1.238 365 I HN 0.267 nan 8.210 nan 0.000 0.426 366 V N 4.952 124.790 119.914 -0.126 0.000 2.378 366 V HA 0.654 4.772 4.120 -0.003 0.000 0.288 366 V C -0.088 175.886 176.094 -0.200 0.000 1.016 366 V CA -0.182 62.024 62.300 -0.157 0.000 0.840 366 V CB 1.576 33.319 31.823 -0.132 0.000 0.994 366 V HN 0.885 nan 8.190 nan 0.000 0.431 367 T N 2.966 117.374 114.554 -0.244 0.000 2.626 367 T HA 0.877 5.225 4.350 -0.003 0.000 0.299 367 T C -1.338 173.219 174.700 -0.238 0.000 1.181 367 T CA 0.306 62.237 62.100 -0.283 0.000 1.053 367 T CB 1.982 70.597 68.868 -0.422 0.000 1.566 367 T HN 1.017 nan 8.240 nan 0.000 0.486 368 A N 0.431 123.137 122.820 -0.190 0.000 2.515 368 A HA 0.659 4.977 4.320 -0.003 0.000 0.296 368 A C 0.366 177.916 177.584 -0.057 0.000 1.094 368 A CA -0.053 51.890 52.037 -0.157 0.000 0.718 368 A CB 1.311 20.213 19.000 -0.164 0.000 1.307 368 A HN 0.855 nan 8.150 nan 0.000 0.408 369 D N -0.258 120.075 120.400 -0.112 0.000 2.194 369 D HA 0.103 4.741 4.640 -0.003 0.000 0.204 369 D C 0.456 176.637 176.300 -0.199 0.000 0.964 369 D CA 1.981 56.022 54.000 0.069 0.000 0.846 369 D CB -0.292 40.664 40.800 0.261 0.000 0.962 369 D HN 0.827 nan 8.370 nan 0.000 0.490 370 H N -2.769 116.130 119.070 -0.285 0.000 2.987 370 H HA 0.699 5.253 4.556 -0.003 0.000 0.316 370 H C -1.177 173.962 175.328 -0.315 0.000 1.380 370 H CA -0.887 54.770 56.048 -0.652 0.000 1.160 370 H CB 0.664 30.191 29.762 -0.393 0.000 1.865 370 H HN 0.083 nan 8.280 nan 0.000 0.521 371 A N 0.766 123.583 122.820 -0.004 0.000 2.280 371 A HA 0.469 4.787 4.320 -0.003 0.000 0.268 371 A C -0.343 177.359 177.584 0.196 0.000 1.111 371 A CA -0.042 52.069 52.037 0.124 0.000 0.814 371 A CB 0.242 19.360 19.000 0.197 0.000 1.093 371 A HN 0.791 nan 8.150 nan 0.000 0.498 372 H N -2.013 117.123 119.070 0.111 0.000 3.218 372 H HA 0.612 5.166 4.556 -0.003 0.000 0.303 372 H C 1.169 176.564 175.328 0.112 0.000 1.605 372 H CA 0.186 56.302 56.048 0.114 0.000 1.298 372 H CB 1.729 31.520 29.762 0.048 0.000 1.856 372 H HN 0.607 nan 8.280 nan 0.000 0.656 373 A N 0.295 123.410 122.820 0.490 0.000 1.898 373 A HA -0.030 4.288 4.320 -0.003 0.000 0.214 373 A C 0.891 178.552 177.584 0.129 0.000 1.183 373 A CA 0.996 53.222 52.037 0.314 0.000 0.622 373 A CB -0.826 18.431 19.000 0.429 0.000 0.824 373 A HN 0.587 nan 8.150 nan 0.000 0.444 374 S N 0.407 116.130 115.700 0.039 0.000 2.593 374 S HA 0.206 4.674 4.470 -0.003 0.000 0.300 374 S C -0.254 174.250 174.600 -0.161 0.000 1.267 374 S CA 0.037 58.061 58.200 -0.294 0.000 1.065 374 S CB 0.106 63.134 63.200 -0.287 0.000 0.807 374 S HN 0.531 nan 8.310 nan 0.000 0.499 375 Q N 1.899 121.571 119.800 -0.213 0.000 2.397 375 Q HA 0.554 4.892 4.340 -0.003 0.000 0.275 375 Q C -0.936 175.000 176.000 -0.108 0.000 1.090 375 Q CA -0.724 55.019 55.803 -0.100 0.000 0.809 375 Q CB 2.231 30.936 28.738 -0.055 0.000 1.362 375 Q HN 0.758 nan 8.270 nan 0.000 0.431 376 I N 2.497 123.035 120.570 -0.053 0.000 2.315 376 I HA 0.345 4.513 4.170 -0.003 0.000 0.291 376 I C -0.052 176.052 176.117 -0.022 0.000 1.006 376 I CA -0.690 60.590 61.300 -0.033 0.000 1.265 376 I CB 0.991 38.986 38.000 -0.008 0.000 1.387 376 I HN 0.329 nan 8.210 nan 0.000 0.475 377 V N 3.032 122.934 119.914 -0.021 0.000 3.155 377 V HA 0.848 4.967 4.120 -0.003 0.000 0.313 377 V C 0.293 176.383 176.094 -0.008 0.000 1.162 377 V CA -1.126 61.166 62.300 -0.012 0.000 1.048 377 V CB 1.504 33.319 31.823 -0.013 0.000 1.092 377 V HN 0.738 nan 8.190 nan 0.000 0.447 378 A N 1.208 124.023 122.820 -0.007 0.000 2.520 378 A HA 0.468 4.786 4.320 -0.003 0.000 0.235 378 A C -1.302 176.274 177.584 -0.012 0.000 1.065 378 A CA -0.309 51.722 52.037 -0.009 0.000 0.764 378 A CB -0.541 18.453 19.000 -0.010 0.000 1.002 378 A HN 0.854 nan 8.150 nan 0.000 0.502 379 P HA -0.151 nan 4.420 nan 0.000 0.216 379 P C 0.492 177.776 177.300 -0.027 0.000 1.150 379 P CA 1.651 64.743 63.100 -0.013 0.000 0.837 379 P CB 0.054 31.748 31.700 -0.010 0.000 0.786 380 D N -2.358 118.023 120.400 -0.032 0.000 2.336 380 D HA -0.001 4.637 4.640 -0.003 0.000 0.228 380 D C -0.199 176.064 176.300 -0.062 0.000 1.120 380 D CA 0.137 54.108 54.000 -0.049 0.000 0.839 380 D CB -1.117 39.658 40.800 -0.040 0.000 0.932 380 D HN 0.007 nan 8.370 nan 0.000 0.509 381 T N 0.995 115.518 114.554 -0.051 0.000 2.888 381 T HA 0.066 4.414 4.350 -0.003 0.000 0.301 381 T C 0.183 174.829 174.700 -0.090 0.000 1.001 381 T CA -0.025 62.045 62.100 -0.050 0.000 1.147 381 T CB 1.217 70.071 68.868 -0.024 0.000 0.931 381 T HN 0.039 nan 8.240 nan 0.000 0.541 382 K N 2.353 122.698 120.400 -0.090 0.000 2.419 382 K HA 0.572 4.891 4.320 -0.003 0.000 0.244 382 K C -0.517 176.094 176.600 0.019 0.000 1.045 382 K CA -0.410 55.787 56.287 -0.150 0.000 1.004 382 K CB 0.436 32.829 32.500 -0.178 0.000 1.376 382 K HN 0.714 nan 8.250 nan 0.000 0.460 383 A N 3.438 126.302 122.820 0.072 0.000 2.320 383 A HA 0.518 4.836 4.320 -0.003 0.000 0.334 383 A C -1.805 175.909 177.584 0.217 0.000 1.147 383 A CA -1.369 50.744 52.037 0.126 0.000 0.820 383 A CB 0.555 19.609 19.000 0.091 0.000 1.218 383 A HN 0.600 nan 8.150 nan 0.000 0.482 384 P HA 0.032 nan 4.420 nan 0.000 0.229 384 P C 0.911 178.384 177.300 0.288 0.000 1.160 384 P CA 1.315 64.582 63.100 0.278 0.000 0.777 384 P CB 0.310 32.110 31.700 0.167 0.000 0.814 385 G N 0.401 109.341 108.800 0.234 0.000 2.882 385 G HA2 0.513 4.472 3.960 -0.003 0.000 0.164 385 G HA3 0.513 4.472 3.960 -0.003 0.000 0.164 385 G C -0.598 174.459 174.900 0.262 0.000 1.429 385 G CA -0.594 44.642 45.100 0.225 0.000 1.059 385 G HN 0.051 nan 8.290 nan 0.000 0.581 386 L N 1.091 122.460 121.223 0.242 0.000 2.295 386 L HA 0.556 4.895 4.340 -0.003 0.000 0.285 386 L C 0.138 177.165 176.870 0.262 0.000 1.035 386 L CA -0.630 54.355 54.840 0.241 0.000 0.806 386 L CB 1.775 43.962 42.059 0.213 0.000 1.214 386 L HN 0.679 nan 8.230 nan 0.000 0.426 387 T N 0.025 114.692 114.554 0.189 0.000 2.883 387 T HA 0.636 4.984 4.350 -0.003 0.000 0.296 387 T C -0.926 173.852 174.700 0.130 0.000 1.117 387 T CA -0.855 61.333 62.100 0.147 0.000 1.006 387 T CB 2.633 71.547 68.868 0.077 0.000 1.191 387 T HN 0.625 nan 8.240 nan 0.000 0.508 388 Q N -0.024 119.843 119.800 0.111 0.000 2.353 388 Q HA 0.629 4.967 4.340 -0.003 0.000 0.275 388 Q C -2.025 174.018 176.000 0.072 0.000 1.029 388 Q CA -1.016 54.844 55.803 0.094 0.000 0.848 388 Q CB 2.171 30.981 28.738 0.120 0.000 1.390 388 Q HN 1.163 nan 8.270 nan 0.000 0.401 389 A N 3.413 126.268 122.820 0.060 0.000 2.292 389 A HA 0.731 5.049 4.320 -0.003 0.000 0.319 389 A C -1.391 176.240 177.584 0.078 0.000 1.206 389 A CA -0.431 51.639 52.037 0.056 0.000 0.835 389 A CB 0.511 19.533 19.000 0.036 0.000 1.164 389 A HN 0.550 nan 8.150 nan 0.000 0.505 390 L N 1.722 123.009 121.223 0.107 0.000 2.342 390 L HA 0.391 4.729 4.340 -0.003 0.000 0.271 390 L C -0.100 176.864 176.870 0.157 0.000 1.008 390 L CA -0.372 54.571 54.840 0.173 0.000 0.818 390 L CB 1.923 44.145 42.059 0.272 0.000 1.296 390 L HN 0.724 nan 8.230 nan 0.000 0.427 391 N N 0.278 119.066 118.700 0.148 0.000 2.406 391 N HA 0.366 5.105 4.740 -0.003 0.000 0.251 391 N C -0.274 175.172 175.510 -0.106 0.000 1.069 391 N CA -0.373 52.694 53.050 0.028 0.000 0.947 391 N CB 0.847 39.333 38.487 -0.001 0.000 1.111 391 N HN 0.750 nan 8.380 nan 0.000 0.497 392 T N -1.269 113.205 114.554 -0.134 0.000 2.788 392 T HA 0.136 4.484 4.350 -0.003 0.000 0.280 392 T C 1.200 175.712 174.700 -0.314 0.000 0.984 392 T CA -0.659 61.258 62.100 -0.304 0.000 0.972 392 T CB 1.306 70.105 68.868 -0.115 0.000 1.039 392 T HN 0.352 nan 8.240 nan 0.000 0.530 393 K N -0.153 120.049 120.400 -0.331 0.000 2.280 393 K HA -0.129 4.190 4.320 -0.003 0.000 0.202 393 K C 1.009 177.529 176.600 -0.133 0.000 1.047 393 K CA 1.216 57.371 56.287 -0.220 0.000 0.942 393 K CB -0.229 32.171 32.500 -0.165 0.000 0.739 393 K HN 0.560 nan 8.250 nan 0.000 0.457 394 D N -0.292 120.041 120.400 -0.110 0.000 2.363 394 D HA -0.030 4.608 4.640 -0.003 0.000 0.220 394 D C 0.914 177.176 176.300 -0.065 0.000 0.994 394 D CA 1.101 55.058 54.000 -0.072 0.000 0.890 394 D CB 0.308 41.075 40.800 -0.054 0.000 0.906 394 D HN 0.490 nan 8.370 nan 0.000 0.530 395 G N 0.527 109.279 108.800 -0.080 0.000 2.137 395 G HA2 -0.114 3.844 3.960 -0.003 0.000 0.237 395 G HA3 -0.114 3.844 3.960 -0.003 0.000 0.237 395 G C 0.271 175.144 174.900 -0.045 0.000 1.002 395 G CA 0.312 45.375 45.100 -0.062 0.000 0.702 395 G HN 0.642 nan 8.290 nan 0.000 0.515 396 A N -1.348 121.446 122.820 -0.043 0.000 2.435 396 A HA 0.925 5.243 4.320 -0.003 0.000 0.296 396 A C -0.139 177.437 177.584 -0.013 0.000 1.147 396 A CA -0.294 51.728 52.037 -0.024 0.000 0.775 396 A CB 1.943 20.930 19.000 -0.021 0.000 1.340 396 A HN 1.156 nan 8.150 nan 0.000 0.427 397 V N 1.432 121.346 119.914 0.000 0.000 2.481 397 V HA 0.512 4.630 4.120 -0.003 0.000 0.286 397 V C 0.061 176.170 176.094 0.026 0.000 1.042 397 V CA -0.097 62.214 62.300 0.017 0.000 0.928 397 V CB 1.243 33.074 31.823 0.013 0.000 0.986 397 V HN 0.880 nan 8.190 nan 0.000 0.462 398 M N 5.400 125.031 119.600 0.051 0.000 2.393 398 M HA 0.655 5.133 4.480 -0.003 0.000 0.316 398 M C -1.749 174.582 176.300 0.052 0.000 1.087 398 M CA -0.499 54.833 55.300 0.053 0.000 0.937 398 M CB 1.968 34.617 32.600 0.081 0.000 1.668 398 M HN 0.414 nan 8.290 nan 0.000 0.438 399 V N 5.871 125.803 119.914 0.029 0.000 2.459 399 V HA 0.503 4.621 4.120 -0.003 0.000 0.295 399 V C -0.326 175.769 176.094 0.001 0.000 1.029 399 V CA -0.484 61.829 62.300 0.022 0.000 0.874 399 V CB 1.835 33.663 31.823 0.008 0.000 0.985 399 V HN 0.943 nan 8.190 nan 0.000 0.438 400 M N 3.451 123.049 119.600 -0.002 0.000 2.436 400 M HA 0.525 5.003 4.480 -0.003 0.000 0.331 400 M C -0.236 175.989 176.300 -0.125 0.000 1.135 400 M CA -0.112 55.136 55.300 -0.087 0.000 0.987 400 M CB 2.110 34.660 32.600 -0.084 0.000 1.687 400 M HN 0.658 nan 8.290 nan 0.000 0.445 401 S N 2.097 117.649 115.700 -0.246 0.000 2.513 401 S HA 0.692 5.160 4.470 -0.003 0.000 0.299 401 S C -1.860 172.520 174.600 -0.366 0.000 1.087 401 S CA -0.492 57.607 58.200 -0.168 0.000 1.012 401 S CB 0.845 64.014 63.200 -0.052 0.000 1.044 401 S HN 0.534 nan 8.310 nan 0.000 0.485 402 Y N 1.832 122.176 120.300 0.073 0.000 2.332 402 Y HA 0.560 5.109 4.550 -0.003 0.000 0.326 402 Y C 0.917 176.872 175.900 0.091 0.000 0.978 402 Y CA -0.700 57.450 58.100 0.083 0.000 1.205 402 Y CB 2.141 40.649 38.460 0.080 0.000 1.131 402 Y HN 0.852 nan 8.280 nan 0.000 0.462 403 G N 1.634 110.547 108.800 0.187 0.000 4.658 403 G HA2 -0.029 3.929 3.960 -0.003 0.000 0.279 403 G HA3 -0.029 3.929 3.960 -0.003 0.000 0.279 403 G C 0.120 175.098 174.900 0.129 0.000 0.997 403 G CA -0.445 44.747 45.100 0.152 0.000 0.765 403 G HN 0.561 nan 8.290 nan 0.000 0.442 404 N N -0.326 118.462 118.700 0.146 0.000 2.214 404 N HA 0.205 4.943 4.740 -0.003 0.000 0.214 404 N C -0.063 175.511 175.510 0.107 0.000 1.132 404 N CA -0.248 52.873 53.050 0.119 0.000 0.856 404 N CB 0.892 39.453 38.487 0.123 0.000 1.020 404 N HN 0.055 nan 8.380 nan 0.000 0.509 405 S N -0.689 115.077 115.700 0.111 0.000 2.542 405 S HA 0.265 4.734 4.470 -0.003 0.000 0.276 405 S C -0.613 174.031 174.600 0.073 0.000 1.148 405 S CA -0.580 57.672 58.200 0.086 0.000 0.886 405 S CB 1.071 64.327 63.200 0.094 0.000 1.109 405 S HN 0.167 nan 8.310 nan 0.000 0.458 406 E N 1.160 121.390 120.200 0.049 0.000 2.472 406 E HA 0.129 4.477 4.350 -0.003 0.000 0.196 406 E C -0.023 176.590 176.600 0.023 0.000 1.033 406 E CA 0.077 56.496 56.400 0.031 0.000 0.886 406 E CB 0.379 30.088 29.700 0.015 0.000 0.944 406 E HN 0.510 nan 8.360 nan 0.000 0.492 407 E N 1.170 121.387 120.200 0.029 0.000 2.869 407 E HA -0.049 4.299 4.350 -0.003 0.000 0.258 407 E C 0.942 177.557 176.600 0.026 0.000 1.354 407 E CA 0.201 56.613 56.400 0.020 0.000 1.065 407 E CB 0.409 30.119 29.700 0.018 0.000 1.215 407 E HN 0.047 nan 8.360 nan 0.000 0.659 408 D N -1.013 119.397 120.400 0.017 0.000 2.277 408 D HA -0.038 4.600 4.640 -0.003 0.000 0.208 408 D C -0.106 176.214 176.300 0.033 0.000 0.962 408 D CA 0.410 54.420 54.000 0.016 0.000 0.865 408 D CB 0.120 40.922 40.800 0.002 0.000 0.939 408 D HN 0.006 nan 8.370 nan 0.000 0.510 409 S N 0.775 116.507 115.700 0.053 0.000 2.472 409 S HA 0.247 4.715 4.470 -0.003 0.000 0.303 409 S C -0.264 174.448 174.600 0.186 0.000 1.099 409 S CA -0.798 57.474 58.200 0.120 0.000 1.077 409 S CB 2.082 65.326 63.200 0.073 0.000 1.031 409 S HN 0.046 nan 8.310 nan 0.000 0.487 410 Q N 2.519 122.479 119.800 0.267 0.000 2.293 410 Q HA 0.256 4.594 4.340 -0.003 0.000 0.251 410 Q C 0.185 176.399 176.000 0.357 0.000 0.930 410 Q CA -0.142 55.828 55.803 0.279 0.000 0.893 410 Q CB 0.585 29.497 28.738 0.290 0.000 1.215 410 Q HN 0.597 nan 8.270 nan 0.000 0.425 411 E N 1.695 122.027 120.200 0.220 0.000 2.349 411 E HA 0.144 4.492 4.350 -0.003 0.000 0.265 411 E C -0.142 176.465 176.600 0.012 0.000 1.064 411 E CA -0.267 56.199 56.400 0.111 0.000 0.886 411 E CB 0.656 30.395 29.700 0.066 0.000 1.036 411 E HN 0.492 nan 8.360 nan 0.000 0.413 412 H N 0.122 119.034 119.070 -0.263 0.000 2.730 412 H HA 0.159 4.713 4.556 -0.003 0.000 0.376 412 H C 0.379 175.643 175.328 -0.108 0.000 1.299 412 H CA -0.088 55.708 56.048 -0.420 0.000 1.447 412 H CB 0.834 30.322 29.762 -0.458 0.000 1.493 412 H HN 0.488 nan 8.280 nan 0.000 0.619 413 T N -2.125 112.511 114.554 0.136 0.000 2.901 413 T HA 0.382 4.730 4.350 -0.003 0.000 0.293 413 T C 0.903 175.756 174.700 0.255 0.000 1.084 413 T CA -0.613 61.588 62.100 0.168 0.000 1.008 413 T CB 1.675 70.633 68.868 0.150 0.000 1.170 413 T HN 0.637 nan 8.240 nan 0.000 0.509 414 G N 0.151 109.098 108.800 0.244 0.000 3.189 414 G HA2 0.276 4.235 3.960 -0.003 0.000 0.225 414 G HA3 0.276 4.235 3.960 -0.003 0.000 0.225 414 G C 0.547 175.596 174.900 0.247 0.000 1.159 414 G CA -0.015 45.269 45.100 0.307 0.000 0.763 414 G HN 0.917 nan 8.290 nan 0.000 0.549 415 S N 0.736 116.578 115.700 0.235 0.000 2.558 415 S HA 0.132 4.600 4.470 -0.003 0.000 0.288 415 S C 0.986 175.754 174.600 0.280 0.000 1.318 415 S CA -0.387 57.927 58.200 0.190 0.000 1.056 415 S CB 0.376 63.673 63.200 0.162 0.000 0.853 415 S HN 0.619 nan 8.310 nan 0.000 0.505 416 Q N 2.546 122.458 119.800 0.187 0.000 2.492 416 Q HA 0.456 4.794 4.340 -0.003 0.000 0.238 416 Q C -0.432 175.739 176.000 0.284 0.000 1.045 416 Q CA -0.469 55.478 55.803 0.240 0.000 0.934 416 Q CB 0.175 29.013 28.738 0.167 0.000 1.276 416 Q HN 0.598 nan 8.270 nan 0.000 0.521 417 L N -2.724 118.694 121.223 0.326 0.000 2.491 417 L HA 0.574 4.912 4.340 -0.003 0.000 0.254 417 L C -0.513 176.405 176.870 0.080 0.000 1.048 417 L CA -1.372 53.583 54.840 0.192 0.000 0.855 417 L CB 1.508 43.675 42.059 0.179 0.000 1.466 417 L HN 0.754 nan 8.230 nan 0.000 0.409 418 R N 0.948 121.450 120.500 0.002 0.000 2.640 418 R HA 0.519 4.857 4.340 -0.003 0.000 0.270 418 R C -1.074 175.093 176.300 -0.223 0.000 1.024 418 R CA 0.087 56.143 56.100 -0.073 0.000 1.085 418 R CB 0.335 30.610 30.300 -0.041 0.000 0.963 418 R HN 0.864 nan 8.270 nan 0.000 0.426 419 I N 2.929 123.352 120.570 -0.245 0.000 2.534 419 I HA 0.537 4.705 4.170 -0.003 0.000 0.288 419 I C -1.537 174.483 176.117 -0.163 0.000 1.077 419 I CA -0.422 60.675 61.300 -0.338 0.000 1.051 419 I CB 1.946 39.618 38.000 -0.547 0.000 1.234 419 I HN 0.812 nan 8.210 nan 0.000 0.425 420 A N 5.687 128.429 122.820 -0.130 0.000 2.401 420 A HA 1.006 5.324 4.320 -0.003 0.000 0.310 420 A C -1.206 176.356 177.584 -0.036 0.000 1.075 420 A CA -0.190 51.813 52.037 -0.057 0.000 0.746 420 A CB 1.765 20.744 19.000 -0.036 0.000 1.277 420 A HN 1.078 nan 8.150 nan 0.000 0.425 421 A N 0.217 123.044 122.820 0.011 0.000 2.566 421 A HA 0.841 5.159 4.320 -0.003 0.000 0.292 421 A C -1.679 175.976 177.584 0.118 0.000 1.112 421 A CA -0.453 51.609 52.037 0.042 0.000 0.707 421 A CB 1.306 20.315 19.000 0.015 0.000 1.302 421 A HN 1.969 nan 8.150 nan 0.000 0.409 422 Y N -0.094 120.200 120.300 -0.011 0.000 2.442 422 Y HA 0.567 5.115 4.550 -0.003 0.000 0.330 422 Y C 0.105 176.004 175.900 -0.002 0.000 1.100 422 Y CA 0.609 58.707 58.100 -0.004 0.000 1.034 422 Y CB 1.414 39.873 38.460 -0.002 0.000 1.285 422 Y HN 2.328 nan 8.280 nan 0.000 0.440 423 G N 4.470 112.809 108.800 -0.769 0.000 2.373 423 G HA2 -0.054 3.904 3.960 -0.003 0.000 0.634 423 G HA3 -0.054 3.904 3.960 -0.003 0.000 0.634 423 G C -3.208 171.537 174.900 -0.259 0.000 1.267 423 G CA -1.084 43.681 45.100 -0.558 0.000 1.008 423 G HN 0.518 nan 8.290 nan 0.000 0.497 424 P HA 0.246 nan 4.420 nan 0.000 0.262 424 P C 0.346 177.685 177.300 0.065 0.000 1.182 424 P CA 1.048 64.114 63.100 -0.057 0.000 0.761 424 P CB -0.040 31.697 31.700 0.061 0.000 0.795 425 H N 0.765 119.794 119.070 -0.068 0.000 3.415 425 H HA -0.226 4.328 4.556 -0.003 0.000 0.213 425 H C 1.298 176.605 175.328 -0.035 0.000 1.091 425 H CA 0.818 56.842 56.048 -0.041 0.000 1.182 425 H CB -1.711 28.035 29.762 -0.027 0.000 1.160 425 H HN 0.564 nan 8.280 nan 0.000 0.319 426 A N 1.016 123.843 122.820 0.011 0.000 2.024 426 A HA 0.070 4.388 4.320 -0.003 0.000 0.220 426 A C 2.565 180.155 177.584 0.010 0.000 1.164 426 A CA 1.939 53.977 52.037 0.001 0.000 0.643 426 A CB -0.571 18.404 19.000 -0.041 0.000 0.806 426 A HN 0.597 nan 8.150 nan 0.000 0.451 427 A N 0.545 123.362 122.820 -0.005 0.000 2.032 427 A HA -0.218 4.100 4.320 -0.003 0.000 0.221 427 A C 1.692 179.295 177.584 0.031 0.000 1.165 427 A CA 1.671 53.710 52.037 0.002 0.000 0.645 427 A CB -0.618 18.371 19.000 -0.018 0.000 0.807 427 A HN 0.578 nan 8.150 nan 0.000 0.453 428 N N -0.032 118.701 118.700 0.056 0.000 2.571 428 N HA -0.071 4.667 4.740 -0.003 0.000 0.189 428 N C 1.377 176.934 175.510 0.078 0.000 1.154 428 N CA 1.404 54.500 53.050 0.077 0.000 0.907 428 N CB 0.138 38.689 38.487 0.108 0.000 0.977 428 N HN 0.613 nan 8.380 nan 0.000 0.449 429 V N -2.956 116.992 119.914 0.055 0.000 3.621 429 V HA 0.230 4.348 4.120 -0.003 0.000 0.285 429 V C 0.768 176.884 176.094 0.036 0.000 1.346 429 V CA -0.139 62.188 62.300 0.045 0.000 1.104 429 V CB -0.153 31.672 31.823 0.005 0.000 0.913 429 V HN -0.237 nan 8.190 nan 0.000 0.432 430 V N 2.600 122.537 119.914 0.037 0.000 2.775 430 V HA 0.729 4.847 4.120 -0.003 0.000 0.299 430 V C 1.324 177.446 176.094 0.046 0.000 1.062 430 V CA 0.862 63.182 62.300 0.034 0.000 1.063 430 V CB -0.084 31.756 31.823 0.027 0.000 0.994 430 V HN 1.044 nan 8.190 nan 0.000 0.483 431 G N 3.214 112.041 108.800 0.045 0.000 2.593 431 G HA2 -0.142 3.817 3.960 -0.003 0.000 0.237 431 G HA3 -0.142 3.817 3.960 -0.003 0.000 0.237 431 G C -0.797 174.147 174.900 0.073 0.000 1.312 431 G CA 0.012 45.144 45.100 0.053 0.000 0.896 431 G HN 1.124 nan 8.290 nan 0.000 0.574 432 L N 1.684 122.954 121.223 0.079 0.000 2.290 432 L HA 0.740 5.078 4.340 -0.003 0.000 0.284 432 L C 1.104 178.046 176.870 0.121 0.000 1.078 432 L CA 1.137 56.039 54.840 0.104 0.000 0.815 432 L CB 1.063 43.176 42.059 0.091 0.000 1.162 432 L HN 1.556 nan 8.230 nan 0.000 0.435 433 T N 0.573 115.227 114.554 0.167 0.000 2.716 433 T HA 0.502 4.850 4.350 -0.003 0.000 0.286 433 T C -1.032 173.785 174.700 0.195 0.000 1.052 433 T CA -0.889 61.318 62.100 0.178 0.000 1.024 433 T CB 1.537 70.524 68.868 0.198 0.000 1.349 433 T HN 0.606 nan 8.240 nan 0.000 0.525 434 D N -0.795 119.696 120.400 0.151 0.000 2.419 434 D HA 0.251 4.889 4.640 -0.003 0.000 0.234 434 D C 0.744 177.038 176.300 -0.011 0.000 1.014 434 D CA -0.508 53.513 54.000 0.036 0.000 0.919 434 D CB 2.762 43.571 40.800 0.016 0.000 1.366 434 D HN 0.719 nan 8.370 nan 0.000 0.490 435 Q N 0.317 119.936 119.800 -0.302 0.000 2.096 435 Q HA -0.179 4.159 4.340 -0.003 0.000 0.204 435 Q C 1.763 177.793 176.000 0.051 0.000 0.982 435 Q CA 2.568 58.178 55.803 -0.321 0.000 0.850 435 Q CB 0.000 28.502 28.738 -0.394 0.000 0.901 435 Q HN 0.681 nan 8.270 nan 0.000 0.422 436 T N -1.696 112.877 114.554 0.031 0.000 2.915 436 T HA -0.131 4.218 4.350 -0.003 0.000 0.269 436 T C 1.221 176.129 174.700 0.347 0.000 1.071 436 T CA 1.196 63.386 62.100 0.152 0.000 1.132 436 T CB -0.233 68.692 68.868 0.096 0.000 0.878 436 T HN 0.243 nan 8.240 nan 0.000 0.479 437 D N 1.004 121.573 120.400 0.281 0.000 2.178 437 D HA -0.034 4.604 4.640 -0.003 0.000 0.201 437 D C 1.965 178.463 176.300 0.330 0.000 0.980 437 D CA 0.594 54.787 54.000 0.321 0.000 0.842 437 D CB -0.194 40.737 40.800 0.218 0.000 0.948 437 D HN 0.265 nan 8.370 nan 0.000 0.472 438 L N 0.490 121.904 121.223 0.317 0.000 2.079 438 L HA -0.156 4.183 4.340 -0.003 0.000 0.210 438 L C 2.022 179.048 176.870 0.260 0.000 1.081 438 L CA 1.338 56.352 54.840 0.290 0.000 0.752 438 L CB -0.871 41.395 42.059 0.346 0.000 0.896 438 L HN -0.049 nan 8.230 nan 0.000 0.433 439 F N -0.984 119.042 119.950 0.127 0.000 2.084 439 F HA -0.262 4.263 4.527 -0.003 0.000 0.296 439 F C 2.133 177.840 175.800 -0.154 0.000 1.111 439 F CA 1.664 59.638 58.000 -0.044 0.000 1.224 439 F CB -0.625 38.254 39.000 -0.202 0.000 0.991 439 F HN 0.124 nan 8.300 nan 0.000 0.471 440 Y N 0.597 120.967 120.300 0.117 0.000 2.224 440 Y HA -0.201 4.347 4.550 -0.003 0.000 0.289 440 Y C 2.688 178.528 175.900 -0.101 0.000 1.146 440 Y CA 1.924 60.000 58.100 -0.039 0.000 1.182 440 Y CB -1.310 37.216 38.460 0.110 0.000 0.983 440 Y HN 0.039 nan 8.280 nan 0.000 0.524 441 T N 0.058 114.667 114.554 0.092 0.000 2.708 441 T HA -0.211 4.137 4.350 -0.003 0.000 0.266 441 T C 1.941 176.595 174.700 -0.076 0.000 1.037 441 T CA 1.720 63.841 62.100 0.035 0.000 1.146 441 T CB -0.315 68.606 68.868 0.088 0.000 0.865 441 T HN 0.290 nan 8.240 nan 0.000 0.435 442 M N 0.634 120.177 119.600 -0.094 0.000 2.099 442 M HA -0.045 4.433 4.480 -0.003 0.000 0.262 442 M C 2.464 178.631 176.300 -0.222 0.000 1.067 442 M CA 1.483 56.716 55.300 -0.112 0.000 1.124 442 M CB -0.414 32.172 32.600 -0.024 0.000 1.353 442 M HN 0.106 nan 8.290 nan 0.000 0.410 443 K N 0.759 120.923 120.400 -0.392 0.000 2.032 443 K HA -0.175 4.143 4.320 -0.003 0.000 0.209 443 K C 1.969 178.420 176.600 -0.249 0.000 1.048 443 K CA 1.766 57.802 56.287 -0.418 0.000 0.927 443 K CB -0.111 31.975 32.500 -0.690 0.000 0.712 443 K HN 0.285 nan 8.250 nan 0.000 0.441 444 A N 0.763 123.459 122.820 -0.207 0.000 1.897 444 A HA -0.016 4.302 4.320 -0.003 0.000 0.215 444 A C 2.308 179.701 177.584 -0.319 0.000 1.181 444 A CA 1.617 53.547 52.037 -0.178 0.000 0.620 444 A CB -0.770 18.170 19.000 -0.100 0.000 0.821 444 A HN 0.476 nan 8.150 nan 0.000 0.443 445 A N -0.882 121.664 122.820 -0.457 0.000 1.978 445 A HA -0.046 4.272 4.320 -0.003 0.000 0.220 445 A C 1.912 179.314 177.584 -0.304 0.000 1.170 445 A CA 1.717 53.340 52.037 -0.691 0.000 0.636 445 A CB -0.402 18.331 19.000 -0.445 0.000 0.810 445 A HN 0.405 nan 8.150 nan 0.000 0.448 446 L N -1.474 119.631 121.223 -0.198 0.000 2.418 446 L HA 0.218 4.556 4.340 -0.003 0.000 0.218 446 L C 1.784 178.599 176.870 -0.092 0.000 1.125 446 L CA 1.277 56.049 54.840 -0.113 0.000 0.835 446 L CB -0.706 41.300 42.059 -0.087 0.000 0.953 446 L HN 0.696 nan 8.230 nan 0.000 0.454 447 G N -0.705 108.028 108.800 -0.112 0.000 2.143 447 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.248 447 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.248 447 G C 0.137 175.001 174.900 -0.059 0.000 0.991 447 G CA 0.088 45.147 45.100 -0.069 0.000 0.689 447 G HN 0.160 nan 8.290 nan 0.000 0.522 448 L N 0.319 121.491 121.223 -0.085 0.000 2.455 448 L HA 0.550 4.888 4.340 -0.003 0.000 0.272 448 L C 0.804 177.641 176.870 -0.054 0.000 1.174 448 L CA 0.940 55.734 54.840 -0.077 0.000 0.869 448 L CB 0.725 42.708 42.059 -0.127 0.000 1.130 448 L HN 0.352 nan 8.230 nan 0.000 0.474 449 K N 0.000 120.384 120.400 -0.027 0.000 2.780 449 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 449 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 449 K CB 0.000 32.502 32.500 0.002 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543