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 1soz_1_A DATA FIRST_RESID 42 DATA SEQUENCE MTPASYNLAV RRAAPAVVNV YNRGLNTNSH NQLEIRTLGS GVIMDQRGYI DATA SEQUENCE ITNKHVINDA DQIIVALQDG RVFEALLVGS DSLTDLAVLK INATGGLPTI DATA SEQUENCE PINARRVPHI GDVVLAIGNP YNLGQTITQG IISATGRIGL NPTGRQNFLQ DATA SEQUENCE TDASINHGNS GGALVNSLGE LMGINTLSFD KSNDGETPEG IGFAIPFQLA DATA SEQUENCE TKIMDKLIRD GRVIRGYIGI GGRXXXXXXX XXXXXXXXXX IVVNEVSPDG DATA SEQUENCE PAANAGIQVN DLIISVDNKP AXXXXXTMDQ VAEIRPGSVI PVVVXXXXXX DATA SEQUENCE XXLQVTIQEY P 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 42 M HA 0.000 nan 4.480 nan 0.000 0.227 42 M C 0.000 176.290 176.300 -0.017 0.000 1.140 42 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 42 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 43 T N 1.633 116.174 114.554 -0.022 0.000 2.792 43 T HA 0.785 5.122 4.350 -0.022 0.000 0.280 43 T C -2.537 172.141 174.700 -0.037 0.000 0.990 43 T CA -0.964 61.119 62.100 -0.028 0.000 0.960 43 T CB 0.921 69.772 68.868 -0.030 0.000 0.939 43 T HN 0.158 nan 8.240 nan 0.000 0.439 44 P HA 0.461 nan 4.420 nan 0.000 0.271 44 P C -0.483 176.769 177.300 -0.080 0.000 1.216 44 P CA -0.556 62.514 63.100 -0.051 0.000 0.776 44 P CB 0.311 31.985 31.700 -0.043 0.000 0.881 45 A N 2.001 124.764 122.820 -0.096 0.000 2.511 45 A HA 0.453 4.760 4.320 -0.022 0.000 0.242 45 A C 0.413 177.863 177.584 -0.224 0.000 1.069 45 A CA 0.486 52.427 52.037 -0.160 0.000 0.763 45 A CB -0.295 18.618 19.000 -0.144 0.000 1.001 45 A HN 0.514 nan 8.150 nan 0.000 0.498 46 S N 1.071 116.563 115.700 -0.346 0.000 2.543 46 S HA 0.510 4.967 4.470 -0.022 0.000 0.274 46 S C -0.913 173.402 174.600 -0.475 0.000 1.149 46 S CA -0.531 57.459 58.200 -0.350 0.000 0.866 46 S CB 0.502 63.612 63.200 -0.150 0.000 1.111 46 S HN 0.554 nan 8.310 nan 0.000 0.457 47 Y N 3.131 123.430 120.300 -0.003 0.000 2.658 47 Y HA 0.362 4.899 4.550 -0.021 0.000 0.276 47 Y C 2.084 177.980 175.900 -0.005 0.000 1.167 47 Y CA -0.329 57.768 58.100 -0.005 0.000 1.230 47 Y CB 0.050 38.507 38.460 -0.005 0.000 1.144 47 Y HN 0.753 nan 8.280 nan 0.000 0.529 48 N N 0.941 119.672 118.700 0.052 0.000 2.149 48 N HA -0.206 4.521 4.740 -0.022 0.000 0.188 48 N C 1.962 177.494 175.510 0.038 0.000 1.019 48 N CA 1.071 54.145 53.050 0.040 0.000 0.857 48 N CB 0.008 38.500 38.487 0.009 0.000 0.997 48 N HN 0.460 nan 8.380 nan 0.000 0.426 49 L N 1.476 122.718 121.223 0.032 0.000 2.042 49 L HA -0.115 4.212 4.340 -0.022 0.000 0.210 49 L C 2.337 179.228 176.870 0.036 0.000 1.076 49 L CA 2.014 56.870 54.840 0.027 0.000 0.749 49 L CB -0.795 41.277 42.059 0.022 0.000 0.893 49 L HN 0.178 nan 8.230 nan 0.000 0.432 50 A N -1.341 121.516 122.820 0.062 0.000 1.969 50 A HA -0.092 4.215 4.320 -0.022 0.000 0.218 50 A C 2.213 179.815 177.584 0.030 0.000 1.169 50 A CA 1.722 53.787 52.037 0.046 0.000 0.635 50 A CB -0.948 18.091 19.000 0.064 0.000 0.810 50 A HN 0.327 nan 8.150 nan 0.000 0.445 51 V N 0.091 120.031 119.914 0.043 0.000 2.307 51 V HA -0.213 3.894 4.120 -0.022 0.000 0.245 51 V C 2.632 178.737 176.094 0.019 0.000 1.045 51 V CA 2.059 64.377 62.300 0.030 0.000 1.024 51 V CB -0.795 31.051 31.823 0.040 0.000 0.651 51 V HN 0.628 nan 8.190 nan 0.000 0.449 52 R N 0.188 120.699 120.500 0.019 0.000 2.120 52 R HA -0.144 4.183 4.340 -0.022 0.000 0.234 52 R C 2.431 178.736 176.300 0.008 0.000 1.123 52 R CA 1.611 57.719 56.100 0.013 0.000 0.975 52 R CB -0.056 30.251 30.300 0.012 0.000 0.866 52 R HN 0.478 nan 8.270 nan 0.000 0.446 53 R N -1.153 119.350 120.500 0.005 0.000 2.140 53 R HA 0.112 4.439 4.340 -0.022 0.000 0.213 53 R C 1.980 178.275 176.300 -0.007 0.000 1.059 53 R CA 0.908 57.007 56.100 -0.002 0.000 1.000 53 R CB 0.154 30.451 30.300 -0.006 0.000 0.910 53 R HN 0.154 nan 8.270 nan 0.000 0.455 54 A N 0.828 123.643 122.820 -0.008 0.000 1.963 54 A HA 0.274 4.581 4.320 -0.022 0.000 0.207 54 A C 2.223 179.802 177.584 -0.008 0.000 1.243 54 A CA 0.631 52.659 52.037 -0.015 0.000 0.728 54 A CB -0.330 18.655 19.000 -0.024 0.000 0.895 54 A HN 0.240 nan 8.150 nan 0.000 0.467 55 A N 0.839 123.659 122.820 -0.001 0.000 1.948 55 A HA -0.074 4.233 4.320 -0.022 0.000 0.220 55 A C 0.005 177.593 177.584 0.007 0.000 1.177 55 A CA 2.087 54.126 52.037 0.003 0.000 0.636 55 A CB -1.765 17.241 19.000 0.010 0.000 0.815 55 A HN 0.422 nan 8.150 nan 0.000 0.449 56 P HA -0.088 nan 4.420 nan 0.000 0.221 56 P C 1.226 178.534 177.300 0.013 0.000 1.145 56 P CA 1.651 64.760 63.100 0.015 0.000 0.795 56 P CB -0.005 31.703 31.700 0.013 0.000 0.775 57 A N -1.087 121.735 122.820 0.004 0.000 2.238 57 A HA 0.143 4.450 4.320 -0.022 0.000 0.210 57 A C 0.828 178.411 177.584 -0.003 0.000 1.179 57 A CA 0.127 52.163 52.037 -0.001 0.000 0.827 57 A CB -0.440 18.556 19.000 -0.008 0.000 0.856 57 A HN 0.178 nan 8.150 nan 0.000 0.488 58 V N 0.510 120.423 119.914 -0.002 0.000 2.472 58 V HA 0.631 4.738 4.120 -0.022 0.000 0.290 58 V C -0.548 175.545 176.094 -0.000 0.000 1.037 58 V CA -0.542 61.754 62.300 -0.007 0.000 0.908 58 V CB 1.512 33.326 31.823 -0.015 0.000 0.985 58 V HN 0.070 nan 8.190 nan 0.000 0.454 59 V N 5.419 125.329 119.914 -0.006 0.000 2.975 59 V HA 0.451 4.559 4.120 -0.022 0.000 0.318 59 V C 0.213 176.290 176.094 -0.028 0.000 1.077 59 V CA -0.888 61.416 62.300 0.007 0.000 1.000 59 V CB 1.968 33.803 31.823 0.021 0.000 1.066 59 V HN 0.967 nan 8.190 nan 0.000 0.452 60 N N 0.845 119.541 118.700 -0.007 0.000 2.414 60 N HA 0.451 5.178 4.740 -0.022 0.000 0.256 60 N C -1.121 174.288 175.510 -0.167 0.000 1.029 60 N CA -0.382 52.591 53.050 -0.128 0.000 0.948 60 N CB 1.687 40.168 38.487 -0.011 0.000 1.102 60 N HN 0.371 nan 8.380 nan 0.000 0.496 61 V N 3.479 123.201 119.914 -0.318 0.000 2.394 61 V HA 0.331 4.438 4.120 -0.022 0.000 0.282 61 V C -0.817 175.034 176.094 -0.406 0.000 1.031 61 V CA -0.540 61.633 62.300 -0.212 0.000 0.881 61 V CB 0.112 31.852 31.823 -0.140 0.000 0.982 61 V HN 0.519 nan 8.190 nan 0.000 0.451 62 Y N 2.484 122.788 120.300 0.007 0.000 2.409 62 Y HA 0.413 4.950 4.550 -0.021 0.000 0.343 62 Y C 0.258 176.166 175.900 0.014 0.000 0.973 62 Y CA -0.821 57.287 58.100 0.013 0.000 1.064 62 Y CB 1.621 40.094 38.460 0.022 0.000 1.207 62 Y HN 0.660 nan 8.280 nan 0.000 0.452 63 N N 3.171 121.964 118.700 0.155 0.000 2.469 63 N HA 0.423 5.150 4.740 -0.022 0.000 0.253 63 N C -1.242 174.330 175.510 0.103 0.000 0.970 63 N CA -0.657 52.451 53.050 0.096 0.000 0.940 63 N CB 0.545 39.065 38.487 0.055 0.000 1.128 63 N HN 0.626 nan 8.380 nan 0.000 0.503 64 R N 2.083 122.634 120.500 0.084 0.000 2.562 64 R HA 0.467 4.794 4.340 -0.022 0.000 0.298 64 R C -0.174 176.154 176.300 0.046 0.000 0.961 64 R CA -0.931 55.208 56.100 0.065 0.000 0.881 64 R CB 2.009 32.342 30.300 0.055 0.000 1.159 64 R HN 0.473 nan 8.270 nan 0.000 0.450 65 G N 1.133 109.957 108.800 0.039 0.000 2.454 65 G HA2 0.442 4.389 3.960 -0.022 0.000 0.329 65 G HA3 0.442 4.389 3.960 -0.022 0.000 0.329 65 G C 0.391 175.306 174.900 0.025 0.000 1.177 65 G CA -0.674 44.444 45.100 0.031 0.000 0.951 65 G HN 0.483 nan 8.290 nan 0.000 0.485 66 L N -0.117 121.119 121.223 0.022 0.000 2.513 66 L HA 0.208 4.535 4.340 -0.022 0.000 0.222 66 L C 1.218 178.098 176.870 0.016 0.000 1.096 66 L CA 0.272 55.124 54.840 0.020 0.000 0.857 66 L CB 0.332 42.403 42.059 0.020 0.000 1.026 66 L HN 0.456 nan 8.230 nan 0.000 0.469 67 N N -0.995 117.713 118.700 0.012 0.000 2.699 67 N HA 0.095 4.823 4.740 -0.022 0.000 0.317 67 N C 0.425 175.936 175.510 0.001 0.000 1.661 67 N CA 0.133 53.186 53.050 0.005 0.000 0.979 67 N CB 0.412 38.902 38.487 0.006 0.000 1.329 67 N HN -0.149 nan 8.380 nan 0.000 0.497 68 T N -1.535 113.020 114.554 0.001 0.000 3.018 68 T HA 0.139 4.476 4.350 -0.022 0.000 0.246 68 T C 0.153 174.843 174.700 -0.016 0.000 1.026 68 T CA 0.257 62.357 62.100 0.000 0.000 1.081 68 T CB 0.035 68.911 68.868 0.013 0.000 0.970 68 T HN 0.566 nan 8.240 nan 0.000 0.475 69 N N 0.281 118.965 118.700 -0.028 0.000 2.545 69 N HA 0.360 5.087 4.740 -0.022 0.000 0.289 69 N C 0.677 176.117 175.510 -0.116 0.000 1.279 69 N CA -0.475 52.532 53.050 -0.072 0.000 0.824 69 N CB 0.816 39.270 38.487 -0.055 0.000 1.395 69 N HN -0.067 nan 8.380 nan 0.000 0.526 70 S N -2.172 113.375 115.700 -0.254 0.000 2.562 70 S HA -0.018 4.439 4.470 -0.022 0.000 0.221 70 S C 0.245 174.728 174.600 -0.194 0.000 0.975 70 S CA 0.161 58.212 58.200 -0.248 0.000 0.918 70 S CB -0.592 62.439 63.200 -0.282 0.000 0.772 70 S HN 0.585 nan 8.310 nan 0.000 0.531 71 H N 2.488 121.561 119.070 0.005 0.000 2.529 71 H HA 0.213 4.756 4.556 -0.022 0.000 0.277 71 H C 0.515 175.845 175.328 0.004 0.000 1.004 71 H CA 0.185 56.235 56.048 0.003 0.000 1.167 71 H CB -0.786 28.978 29.762 0.002 0.000 1.445 71 H HN 0.787 nan 8.280 nan 0.000 0.554 72 N N 0.615 119.364 118.700 0.081 0.000 2.716 72 N HA -0.258 4.469 4.740 -0.022 0.000 0.250 72 N C -0.887 174.655 175.510 0.053 0.000 1.033 72 N CA 0.444 53.525 53.050 0.051 0.000 0.727 72 N CB -1.959 36.552 38.487 0.041 0.000 0.950 72 N HN 0.440 nan 8.380 nan 0.000 0.541 73 Q N -0.145 119.693 119.800 0.063 0.000 2.235 73 Q HA 0.526 4.853 4.340 -0.022 0.000 0.256 73 Q C 0.124 176.144 176.000 0.034 0.000 0.951 73 Q CA -1.090 54.742 55.803 0.048 0.000 0.890 73 Q CB 1.446 30.220 28.738 0.060 0.000 1.279 73 Q HN 0.305 nan 8.270 nan 0.000 0.444 74 L N 2.011 123.248 121.223 0.023 0.000 2.559 74 L HA 0.069 4.396 4.340 -0.022 0.000 0.274 74 L C 0.223 177.105 176.870 0.019 0.000 1.205 74 L CA 0.775 55.627 54.840 0.020 0.000 0.907 74 L CB -0.058 42.009 42.059 0.013 0.000 1.153 74 L HN 0.626 nan 8.230 nan 0.000 0.490 75 E N 3.184 123.399 120.200 0.025 0.000 2.331 75 E HA 0.400 4.737 4.350 -0.022 0.000 0.275 75 E C -0.945 175.682 176.600 0.045 0.000 0.895 75 E CA -0.913 55.505 56.400 0.029 0.000 0.753 75 E CB 1.793 31.510 29.700 0.028 0.000 1.216 75 E HN 0.404 nan 8.360 nan 0.000 0.434 76 I N 4.204 124.810 120.570 0.059 0.000 2.668 76 I HA -0.035 4.123 4.170 -0.022 0.000 0.285 76 I C 1.393 177.562 176.117 0.086 0.000 1.168 76 I CA 0.719 62.079 61.300 0.101 0.000 1.424 76 I CB 0.406 38.496 38.000 0.149 0.000 1.377 76 I HN 0.529 nan 8.210 nan 0.000 0.560 77 R N 3.242 123.793 120.500 0.086 0.000 2.316 77 R HA 0.270 4.598 4.340 -0.022 0.000 0.201 77 R C -0.265 176.085 176.300 0.084 0.000 0.888 77 R CA 0.281 56.421 56.100 0.068 0.000 1.041 77 R CB 0.502 30.835 30.300 0.053 0.000 1.115 77 R HN 0.651 nan 8.270 nan 0.000 0.559 78 T N 1.034 115.651 114.554 0.105 0.000 2.786 78 T HA 0.491 4.829 4.350 -0.022 0.000 0.316 78 T C -1.812 172.947 174.700 0.098 0.000 1.503 78 T CA -0.958 61.215 62.100 0.122 0.000 1.019 78 T CB 2.030 70.958 68.868 0.101 0.000 1.415 78 T HN 0.042 nan 8.240 nan 0.000 0.496 79 L N -1.576 119.682 121.223 0.058 0.000 2.540 79 L HA 1.086 5.413 4.340 -0.022 0.000 0.256 79 L C -0.088 176.629 176.870 -0.255 0.000 1.001 79 L CA -0.612 54.151 54.840 -0.128 0.000 0.843 79 L CB 1.253 43.220 42.059 -0.154 0.000 1.436 79 L HN 1.117 nan 8.230 nan 0.000 0.410 80 G N -0.591 108.007 108.800 -0.337 0.000 2.588 80 G HA2 0.719 4.666 3.960 -0.022 0.000 0.281 80 G HA3 0.719 4.666 3.960 -0.022 0.000 0.281 80 G C -1.526 173.206 174.900 -0.280 0.000 1.223 80 G CA -0.080 44.831 45.100 -0.315 0.000 0.871 80 G HN 0.785 nan 8.290 nan 0.000 0.492 81 S N -1.793 113.786 115.700 -0.201 0.000 2.709 81 S HA 0.919 5.376 4.470 -0.022 0.000 0.302 81 S C -0.101 174.437 174.600 -0.104 0.000 1.127 81 S CA -0.035 58.077 58.200 -0.147 0.000 0.905 81 S CB 1.792 64.925 63.200 -0.111 0.000 1.151 81 S HN 1.515 nan 8.310 nan 0.000 0.510 82 G N -0.373 108.385 108.800 -0.070 0.000 2.695 82 G HA2 0.634 4.581 3.960 -0.022 0.000 0.290 82 G HA3 0.634 4.581 3.960 -0.022 0.000 0.290 82 G C -2.012 172.873 174.900 -0.026 0.000 1.410 82 G CA -0.560 44.513 45.100 -0.044 0.000 0.844 82 G HN 0.630 nan 8.290 nan 0.000 0.478 83 V N 0.979 120.884 119.914 -0.015 0.000 2.525 83 V HA 0.359 4.466 4.120 -0.022 0.000 0.299 83 V C -0.166 175.926 176.094 -0.004 0.000 1.034 83 V CA -0.529 61.766 62.300 -0.009 0.000 0.863 83 V CB 1.518 33.339 31.823 -0.003 0.000 0.999 83 V HN 0.669 nan 8.190 nan 0.000 0.423 84 I N 5.908 126.472 120.570 -0.010 0.000 2.436 84 I HA 0.103 4.260 4.170 -0.022 0.000 0.289 84 I C 1.248 177.367 176.117 0.003 0.000 1.083 84 I CA -0.027 61.265 61.300 -0.013 0.000 1.372 84 I CB 1.032 39.011 38.000 -0.034 0.000 1.408 84 I HN 0.608 nan 8.210 nan 0.000 0.516 85 M N 3.983 123.599 119.600 0.026 0.000 2.248 85 M HA 0.076 4.543 4.480 -0.022 0.000 0.265 85 M C 0.414 176.738 176.300 0.040 0.000 1.079 85 M CA 1.140 56.462 55.300 0.038 0.000 1.150 85 M CB -1.185 31.449 32.600 0.056 0.000 1.366 85 M HN 0.697 nan 8.290 nan 0.000 0.433 86 D N -2.236 118.198 120.400 0.057 0.000 2.626 86 D HA 0.178 4.805 4.640 -0.022 0.000 0.278 86 D C -0.009 176.302 176.300 0.018 0.000 1.211 86 D CA -0.593 53.436 54.000 0.048 0.000 0.903 86 D CB 0.701 41.551 40.800 0.083 0.000 1.408 86 D HN -0.031 nan 8.370 nan 0.000 0.454 87 Q N -0.910 118.894 119.800 0.006 0.000 2.515 87 Q HA 0.063 4.391 4.340 -0.022 0.000 0.212 87 Q C 1.053 177.015 176.000 -0.063 0.000 0.970 87 Q CA 0.426 56.212 55.803 -0.028 0.000 0.941 87 Q CB 0.076 28.804 28.738 -0.017 0.000 0.998 87 Q HN 0.331 nan 8.270 nan 0.000 0.518 88 R N -0.926 119.540 120.500 -0.058 0.000 2.299 88 R HA 0.032 4.359 4.340 -0.022 0.000 0.197 88 R C 1.103 177.187 176.300 -0.359 0.000 0.971 88 R CA 0.660 56.662 56.100 -0.162 0.000 1.030 88 R CB 0.412 30.661 30.300 -0.085 0.000 0.932 88 R HN 0.288 nan 8.270 nan 0.000 0.477 89 G N -0.162 108.459 108.800 -0.299 0.000 2.148 89 G HA2 -0.263 3.684 3.960 -0.022 0.000 0.203 89 G HA3 -0.263 3.684 3.960 -0.022 0.000 0.203 89 G C -0.341 174.359 174.900 -0.333 0.000 0.993 89 G CA -0.650 44.243 45.100 -0.345 0.000 0.661 89 G HN 0.285 nan 8.290 nan 0.000 0.518 90 Y N 0.110 120.367 120.300 -0.072 0.000 2.359 90 Y HA 0.610 5.155 4.550 -0.009 0.000 0.334 90 Y C 1.095 176.962 175.900 -0.055 0.000 1.058 90 Y CA -0.352 57.715 58.100 -0.055 0.000 1.244 90 Y CB 0.722 39.159 38.460 -0.038 0.000 1.187 90 Y HN 0.127 nan 8.280 nan 0.000 0.510 91 I N 5.043 125.675 120.570 0.103 0.000 2.498 91 I HA 0.334 4.491 4.170 -0.022 0.000 0.290 91 I C -0.562 175.580 176.117 0.041 0.000 1.032 91 I CA -0.619 60.704 61.300 0.039 0.000 1.073 91 I CB 1.793 39.788 38.000 -0.007 0.000 1.251 91 I HN 0.477 nan 8.210 nan 0.000 0.426 92 I N 4.431 125.016 120.570 0.024 0.000 2.532 92 I HA 0.444 4.601 4.170 -0.022 0.000 0.292 92 I C 0.408 176.522 176.117 -0.005 0.000 1.014 92 I CA 0.351 61.658 61.300 0.011 0.000 1.340 92 I CB 1.800 39.807 38.000 0.011 0.000 1.422 92 I HN 0.614 nan 8.210 nan 0.000 0.528 93 T N 3.739 118.284 114.554 -0.015 0.000 2.665 93 T HA 0.296 4.633 4.350 -0.022 0.000 0.303 93 T C -1.163 173.511 174.700 -0.043 0.000 1.334 93 T CA -0.735 61.341 62.100 -0.039 0.000 1.011 93 T CB 1.061 69.894 68.868 -0.059 0.000 1.573 93 T HN 0.630 nan 8.240 nan 0.000 0.492 94 N N 1.084 119.729 118.700 -0.091 0.000 2.509 94 N HA 0.301 5.028 4.740 -0.022 0.000 0.287 94 N C 0.937 176.369 175.510 -0.130 0.000 1.121 94 N CA -0.536 52.455 53.050 -0.099 0.000 0.977 94 N CB 1.434 39.797 38.487 -0.207 0.000 1.167 94 N HN 0.520 nan 8.380 nan 0.000 0.476 95 K N 1.360 121.745 120.400 -0.025 0.000 2.025 95 K HA -0.176 4.131 4.320 -0.022 0.000 0.207 95 K C 1.914 178.507 176.600 -0.012 0.000 1.049 95 K CA 1.173 57.458 56.287 -0.003 0.000 0.933 95 K CB -0.094 32.433 32.500 0.044 0.000 0.714 95 K HN 0.677 nan 8.250 nan 0.000 0.438 96 H N -0.476 118.607 119.070 0.021 0.000 2.541 96 H HA -0.051 4.491 4.556 -0.022 0.000 0.289 96 H C 1.491 176.833 175.328 0.024 0.000 1.054 96 H CA 1.074 57.136 56.048 0.024 0.000 1.250 96 H CB -0.179 29.601 29.762 0.029 0.000 1.369 96 H HN 0.075 nan 8.280 nan 0.000 0.578 97 V N 1.477 121.134 119.914 -0.428 0.000 2.599 97 V HA -0.114 3.993 4.120 -0.022 0.000 0.245 97 V C 2.280 178.308 176.094 -0.111 0.000 1.046 97 V CA 1.288 63.409 62.300 -0.299 0.000 1.065 97 V CB -0.154 31.456 31.823 -0.356 0.000 0.703 97 V HN 0.498 nan 8.190 nan 0.000 0.464 98 I N -2.947 117.573 120.570 -0.083 0.000 4.018 98 I HA 0.321 4.478 4.170 -0.022 0.000 0.337 98 I C 0.579 176.696 176.117 -0.000 0.000 1.327 98 I CA -0.523 60.760 61.300 -0.027 0.000 1.100 98 I CB -0.741 37.246 38.000 -0.023 0.000 1.025 98 I HN -0.032 nan 8.210 nan 0.000 0.396 99 N N 3.324 122.028 118.700 0.007 0.000 2.292 99 N HA -0.111 4.616 4.740 -0.022 0.000 0.258 99 N C 0.128 175.654 175.510 0.027 0.000 1.261 99 N CA 1.075 54.140 53.050 0.025 0.000 0.845 99 N CB -0.145 38.368 38.487 0.043 0.000 1.064 99 N HN 0.298 nan 8.380 nan 0.000 0.471 100 D N -1.230 119.184 120.400 0.024 0.000 2.751 100 D HA -0.208 4.419 4.640 -0.022 0.000 0.233 100 D C -0.324 175.991 176.300 0.025 0.000 1.149 100 D CA 0.795 54.809 54.000 0.023 0.000 0.682 100 D CB -0.931 39.883 40.800 0.024 0.000 1.068 100 D HN 0.589 nan 8.370 nan 0.000 0.429 101 A N 0.042 122.877 122.820 0.026 0.000 2.286 101 A HA 0.338 4.645 4.320 -0.022 0.000 0.286 101 A C 1.080 178.681 177.584 0.029 0.000 1.097 101 A CA -0.298 51.757 52.037 0.030 0.000 0.821 101 A CB 0.839 19.859 19.000 0.034 0.000 1.076 101 A HN -0.022 nan 8.150 nan 0.000 0.490 102 D N -0.800 119.619 120.400 0.031 0.000 2.388 102 D HA 0.090 4.717 4.640 -0.022 0.000 0.208 102 D C 0.233 176.550 176.300 0.030 0.000 1.035 102 D CA 0.871 54.887 54.000 0.027 0.000 0.875 102 D CB 0.572 41.387 40.800 0.025 0.000 0.984 102 D HN 0.609 nan 8.370 nan 0.000 0.508 103 Q N 0.534 120.356 119.800 0.037 0.000 2.327 103 Q HA 0.387 4.714 4.340 -0.022 0.000 0.265 103 Q C -1.855 174.178 176.000 0.056 0.000 0.993 103 Q CA -0.399 55.429 55.803 0.041 0.000 0.885 103 Q CB 2.041 30.801 28.738 0.036 0.000 1.379 103 Q HN -0.046 nan 8.270 nan 0.000 0.408 104 I N 4.357 124.964 120.570 0.061 0.000 2.389 104 I HA 0.395 4.552 4.170 -0.022 0.000 0.288 104 I C -0.479 175.699 176.117 0.101 0.000 0.999 104 I CA -0.860 60.486 61.300 0.077 0.000 1.129 104 I CB 1.444 39.476 38.000 0.054 0.000 1.288 104 I HN 0.488 nan 8.210 nan 0.000 0.444 105 I N 7.150 127.810 120.570 0.151 0.000 2.377 105 I HA 0.372 4.530 4.170 -0.022 0.000 0.293 105 I C -0.073 176.194 176.117 0.251 0.000 0.987 105 I CA -0.703 60.703 61.300 0.176 0.000 1.185 105 I CB 1.814 39.892 38.000 0.129 0.000 1.341 105 I HN 0.140 nan 8.210 nan 0.000 0.455 106 V N 5.749 125.797 119.914 0.223 0.000 2.417 106 V HA 0.702 4.809 4.120 -0.022 0.000 0.291 106 V C 0.194 176.450 176.094 0.270 0.000 1.024 106 V CA -0.604 61.826 62.300 0.217 0.000 0.861 106 V CB 1.701 33.610 31.823 0.143 0.000 0.985 106 V HN 0.871 nan 8.190 nan 0.000 0.436 107 A N 6.561 129.535 122.820 0.256 0.000 2.318 107 A HA 0.860 5.167 4.320 -0.022 0.000 0.317 107 A C -0.743 176.946 177.584 0.175 0.000 1.159 107 A CA -0.561 51.608 52.037 0.220 0.000 0.799 107 A CB 0.816 19.969 19.000 0.255 0.000 1.194 107 A HN 0.768 nan 8.150 nan 0.000 0.479 108 L N 1.572 122.896 121.223 0.168 0.000 2.375 108 L HA 0.314 4.641 4.340 -0.022 0.000 0.268 108 L C 0.924 177.848 176.870 0.090 0.000 1.058 108 L CA -1.000 53.917 54.840 0.128 0.000 0.803 108 L CB 0.833 42.985 42.059 0.155 0.000 1.212 108 L HN 0.701 nan 8.230 nan 0.000 0.451 109 Q N 1.237 121.077 119.800 0.067 0.000 2.364 109 Q HA -0.159 4.169 4.340 -0.022 0.000 0.209 109 Q C 1.069 177.097 176.000 0.047 0.000 0.977 109 Q CA 1.153 56.987 55.803 0.052 0.000 0.885 109 Q CB -0.386 28.375 28.738 0.039 0.000 0.941 109 Q HN 0.759 nan 8.270 nan 0.000 0.464 110 D N -1.895 118.537 120.400 0.054 0.000 2.340 110 D HA 0.110 4.737 4.640 -0.022 0.000 0.220 110 D C 1.153 177.475 176.300 0.035 0.000 1.039 110 D CA 0.775 54.801 54.000 0.044 0.000 0.866 110 D CB 0.081 40.910 40.800 0.048 0.000 0.913 110 D HN 0.203 nan 8.370 nan 0.000 0.523 111 G N -0.043 108.781 108.800 0.039 0.000 2.232 111 G HA2 -0.280 3.667 3.960 -0.022 0.000 0.226 111 G HA3 -0.280 3.667 3.960 -0.022 0.000 0.226 111 G C 0.350 175.245 174.900 -0.008 0.000 0.996 111 G CA -0.235 44.875 45.100 0.016 0.000 0.626 111 G HN 0.433 nan 8.290 nan 0.000 0.509 112 R N 0.060 120.562 120.500 0.005 0.000 2.594 112 R HA 0.547 4.874 4.340 -0.022 0.000 0.272 112 R C -0.323 175.920 176.300 -0.095 0.000 1.074 112 R CA -0.014 56.026 56.100 -0.100 0.000 1.105 112 R CB 1.471 31.724 30.300 -0.078 0.000 1.008 112 R HN 0.119 nan 8.270 nan 0.000 0.472 113 V N 3.746 123.476 119.914 -0.307 0.000 2.588 113 V HA 0.506 4.613 4.120 -0.022 0.000 0.304 113 V C -0.893 174.968 176.094 -0.389 0.000 1.042 113 V CA -0.662 61.539 62.300 -0.166 0.000 0.877 113 V CB 1.374 33.130 31.823 -0.112 0.000 0.996 113 V HN 0.517 nan 8.190 nan 0.000 0.425 114 F N 1.164 121.122 119.950 0.013 0.000 2.603 114 F HA 0.558 5.074 4.527 -0.019 0.000 0.317 114 F C 0.152 175.959 175.800 0.011 0.000 1.066 114 F CA -0.907 57.096 58.000 0.005 0.000 0.941 114 F CB 1.753 40.752 39.000 -0.001 0.000 1.291 114 F HN 0.518 nan 8.300 nan 0.000 0.472 115 E N 1.307 121.633 120.200 0.210 0.000 2.249 115 E HA 0.698 5.035 4.350 -0.022 0.000 0.280 115 E C -1.260 175.413 176.600 0.122 0.000 1.016 115 E CA -0.599 55.875 56.400 0.124 0.000 0.830 115 E CB 1.315 31.061 29.700 0.077 0.000 1.081 115 E HN 0.743 nan 8.360 nan 0.000 0.395 116 A N 5.007 127.878 122.820 0.084 0.000 2.340 116 A HA 0.474 4.781 4.320 -0.022 0.000 0.331 116 A C -1.109 176.494 177.584 0.032 0.000 1.140 116 A CA -0.875 51.190 52.037 0.046 0.000 0.801 116 A CB 1.201 20.225 19.000 0.039 0.000 1.234 116 A HN 0.667 nan 8.150 nan 0.000 0.469 117 L N 2.634 123.867 121.223 0.016 0.000 2.322 117 L HA 0.520 4.847 4.340 -0.022 0.000 0.279 117 L C -0.983 175.904 176.870 0.028 0.000 1.036 117 L CA -0.598 54.255 54.840 0.021 0.000 0.807 117 L CB 1.299 43.366 42.059 0.014 0.000 1.226 117 L HN 0.796 nan 8.230 nan 0.000 0.433 118 L N 5.987 127.228 121.223 0.030 0.000 2.261 118 L HA 0.163 4.490 4.340 -0.022 0.000 0.289 118 L C 0.910 177.803 176.870 0.039 0.000 1.059 118 L CA -0.285 54.574 54.840 0.031 0.000 0.816 118 L CB 1.666 43.739 42.059 0.023 0.000 1.191 118 L HN 0.736 nan 8.230 nan 0.000 0.431 119 V N 3.656 123.604 119.914 0.056 0.000 3.052 119 V HA 0.490 4.597 4.120 -0.022 0.000 0.254 119 V C 0.603 176.714 176.094 0.029 0.000 1.100 119 V CA 1.126 63.462 62.300 0.061 0.000 1.112 119 V CB -0.056 31.838 31.823 0.117 0.000 0.738 119 V HN 0.869 nan 8.190 nan 0.000 0.469 120 G N -0.460 108.351 108.800 0.019 0.000 2.361 120 G HA2 0.498 4.446 3.960 -0.022 0.000 0.299 120 G HA3 0.498 4.446 3.960 -0.022 0.000 0.299 120 G C -0.903 173.996 174.900 -0.002 0.000 1.544 120 G CA 0.025 45.126 45.100 0.003 0.000 0.860 120 G HN 1.254 nan 8.290 nan 0.000 0.610 121 S N -0.961 114.735 115.700 -0.007 0.000 2.671 121 S HA 0.845 5.302 4.470 -0.022 0.000 0.277 121 S C -1.796 172.794 174.600 -0.015 0.000 1.165 121 S CA -0.560 57.635 58.200 -0.008 0.000 0.822 121 S CB 2.678 65.879 63.200 0.001 0.000 1.150 121 S HN 1.117 nan 8.310 nan 0.000 0.479 122 D N -0.567 119.823 120.400 -0.016 0.000 2.616 122 D HA 0.519 5.146 4.640 -0.022 0.000 0.238 122 D C 0.576 176.866 176.300 -0.017 0.000 1.354 122 D CA -0.403 53.580 54.000 -0.029 0.000 0.970 122 D CB 1.714 42.483 40.800 -0.052 0.000 1.369 122 D HN 0.308 nan 8.370 nan 0.000 0.585 123 S N 2.549 118.242 115.700 -0.010 0.000 2.359 123 S HA -0.158 4.299 4.470 -0.022 0.000 0.224 123 S C 1.957 176.557 174.600 -0.000 0.000 1.035 123 S CA 0.797 59.002 58.200 0.007 0.000 1.018 123 S CB -0.221 62.986 63.200 0.011 0.000 0.876 123 S HN 0.608 nan 8.310 nan 0.000 0.448 124 L N 1.003 122.203 121.223 -0.038 0.000 2.081 124 L HA -0.181 4.146 4.340 -0.022 0.000 0.212 124 L C 2.570 179.408 176.870 -0.054 0.000 1.080 124 L CA 1.746 56.552 54.840 -0.057 0.000 0.754 124 L CB -1.004 40.981 42.059 -0.123 0.000 0.893 124 L HN 0.527 nan 8.230 nan 0.000 0.433 125 T N -6.136 108.378 114.554 -0.067 0.000 2.990 125 T HA 0.058 4.395 4.350 -0.022 0.000 0.250 125 T C 0.691 175.383 174.700 -0.014 0.000 1.041 125 T CA 0.323 62.361 62.100 -0.104 0.000 1.010 125 T CB 0.320 69.104 68.868 -0.141 0.000 1.003 125 T HN 0.231 nan 8.240 nan 0.000 0.499 126 D N 0.307 120.724 120.400 0.028 0.000 2.835 126 D HA -0.134 4.493 4.640 -0.022 0.000 0.230 126 D C -0.697 175.642 176.300 0.066 0.000 1.130 126 D CA 0.277 54.330 54.000 0.088 0.000 0.738 126 D CB -1.904 39.003 40.800 0.178 0.000 1.090 126 D HN 0.552 nan 8.370 nan 0.000 0.433 127 L N -0.201 121.030 121.223 0.014 0.000 2.325 127 L HA 0.841 5.168 4.340 -0.022 0.000 0.278 127 L C 0.603 177.468 176.870 -0.008 0.000 1.023 127 L CA -0.402 54.437 54.840 -0.001 0.000 0.811 127 L CB 1.738 43.781 42.059 -0.026 0.000 1.249 127 L HN 0.193 nan 8.230 nan 0.000 0.431 128 A N 2.899 125.712 122.820 -0.011 0.000 2.469 128 A HA 0.863 5.170 4.320 -0.022 0.000 0.299 128 A C -1.320 176.262 177.584 -0.003 0.000 1.098 128 A CA -0.511 51.520 52.037 -0.010 0.000 0.737 128 A CB 2.122 21.113 19.000 -0.015 0.000 1.312 128 A HN 0.357 nan 8.150 nan 0.000 0.414 129 V N 2.427 122.346 119.914 0.009 0.000 2.525 129 V HA 0.411 4.518 4.120 -0.022 0.000 0.299 129 V C -0.325 175.807 176.094 0.063 0.000 1.034 129 V CA -0.231 62.089 62.300 0.033 0.000 0.863 129 V CB 1.130 32.964 31.823 0.018 0.000 0.999 129 V HN 0.794 nan 8.190 nan 0.000 0.423 130 L N 3.320 124.582 121.223 0.065 0.000 2.376 130 L HA 0.778 5.105 4.340 -0.022 0.000 0.267 130 L C -0.309 176.600 176.870 0.065 0.000 1.035 130 L CA -0.979 53.892 54.840 0.051 0.000 0.800 130 L CB 1.382 43.451 42.059 0.016 0.000 1.290 130 L HN 0.551 nan 8.230 nan 0.000 0.462 131 K N 1.700 122.093 120.400 -0.011 0.000 2.619 131 K HA 0.506 4.813 4.320 -0.022 0.000 0.251 131 K C -1.299 175.213 176.600 -0.147 0.000 0.987 131 K CA -0.333 55.872 56.287 -0.137 0.000 0.844 131 K CB 1.253 33.659 32.500 -0.156 0.000 1.237 131 K HN 0.575 nan 8.250 nan 0.000 0.447 132 I N 0.364 120.797 120.570 -0.230 0.000 2.607 132 I HA 0.523 4.680 4.170 -0.022 0.000 0.305 132 I C -0.552 175.402 176.117 -0.272 0.000 0.995 132 I CA -0.786 60.365 61.300 -0.248 0.000 1.148 132 I CB 1.939 39.637 38.000 -0.504 0.000 1.323 132 I HN 0.573 nan 8.210 nan 0.000 0.461 133 N N 4.425 123.042 118.700 -0.138 0.000 2.485 133 N HA 0.549 5.276 4.740 -0.022 0.000 0.243 133 N C -1.150 174.348 175.510 -0.020 0.000 0.987 133 N CA -0.158 52.840 53.050 -0.086 0.000 0.940 133 N CB 1.486 39.967 38.487 -0.010 0.000 1.122 133 N HN 0.913 nan 8.380 nan 0.000 0.509 134 A N 2.410 125.168 122.820 -0.103 0.000 2.354 134 A HA 0.683 4.990 4.320 -0.022 0.000 0.321 134 A C -0.353 177.255 177.584 0.040 0.000 1.125 134 A CA -0.593 51.458 52.037 0.024 0.000 0.799 134 A CB 1.909 20.810 19.000 -0.165 0.000 1.293 134 A HN 0.520 nan 8.150 nan 0.000 0.452 135 T N -1.349 113.266 114.554 0.102 0.000 2.906 135 T HA 0.569 4.906 4.350 -0.022 0.000 0.295 135 T C 0.787 175.527 174.700 0.066 0.000 1.075 135 T CA 0.950 63.085 62.100 0.058 0.000 1.005 135 T CB 1.159 70.058 68.868 0.052 0.000 1.136 135 T HN 2.493 nan 8.240 nan 0.000 0.498 136 G N 0.969 109.793 108.800 0.040 0.000 2.179 136 G HA2 0.238 4.185 3.960 -0.022 0.000 0.260 136 G HA3 0.238 4.185 3.960 -0.022 0.000 0.260 136 G C 1.071 175.992 174.900 0.035 0.000 0.977 136 G CA 0.575 45.697 45.100 0.038 0.000 0.641 136 G HN 2.156 nan 8.290 nan 0.000 0.533 137 G N -1.576 107.240 108.800 0.026 0.000 2.705 137 G HA2 0.240 4.187 3.960 -0.022 0.000 0.686 137 G HA3 0.240 4.187 3.960 -0.022 0.000 0.686 137 G C -0.623 174.286 174.900 0.015 0.000 1.285 137 G CA -0.188 44.920 45.100 0.013 0.000 0.800 137 G HN 1.279 nan 8.290 nan 0.000 0.611 138 L N 2.319 123.536 121.223 -0.009 0.000 2.401 138 L HA 0.609 4.936 4.340 -0.022 0.000 0.266 138 L C -1.965 174.898 176.870 -0.013 0.000 0.991 138 L CA -2.115 52.712 54.840 -0.022 0.000 0.818 138 L CB 2.906 44.918 42.059 -0.078 0.000 1.321 138 L HN 0.492 nan 8.230 nan 0.000 0.413 139 P HA 0.196 nan 4.420 nan 0.000 0.281 139 P C -0.979 176.315 177.300 -0.010 0.000 1.252 139 P CA -0.224 62.875 63.100 -0.001 0.000 0.778 139 P CB 1.089 32.794 31.700 0.009 0.000 0.895 140 T N 0.323 114.872 114.554 -0.008 0.000 2.863 140 T HA 0.425 4.763 4.350 -0.022 0.000 0.285 140 T C 0.151 174.845 174.700 -0.011 0.000 1.009 140 T CA -1.014 61.081 62.100 -0.009 0.000 0.989 140 T CB 1.084 69.949 68.868 -0.005 0.000 1.004 140 T HN 0.169 nan 8.240 nan 0.000 0.455 141 I N 3.505 124.067 120.570 -0.012 0.000 2.752 141 I HA 0.241 4.398 4.170 -0.022 0.000 0.289 141 I C -2.248 173.849 176.117 -0.034 0.000 1.197 141 I CA -1.636 59.650 61.300 -0.023 0.000 1.432 141 I CB 0.229 38.215 38.000 -0.024 0.000 1.359 141 I HN 0.504 nan 8.210 nan 0.000 0.571 142 P HA 0.279 nan 4.420 nan 0.000 0.271 142 P C -0.974 176.269 177.300 -0.095 0.000 1.226 142 P CA 0.294 63.359 63.100 -0.058 0.000 0.765 142 P CB 0.317 31.982 31.700 -0.057 0.000 0.835 143 I N 3.107 123.628 120.570 -0.082 0.000 2.498 143 I HA 0.323 4.480 4.170 -0.022 0.000 0.290 143 I C 0.006 176.069 176.117 -0.090 0.000 1.032 143 I CA -0.663 60.567 61.300 -0.117 0.000 1.073 143 I CB 2.255 40.230 38.000 -0.040 0.000 1.251 143 I HN 0.206 nan 8.210 nan 0.000 0.426 144 N N 4.685 123.296 118.700 -0.147 0.000 2.776 144 N HA 0.346 5.073 4.740 -0.022 0.000 0.245 144 N C 0.484 176.023 175.510 0.048 0.000 1.121 144 N CA -0.309 52.707 53.050 -0.056 0.000 0.852 144 N CB 1.629 40.069 38.487 -0.078 0.000 1.142 144 N HN 0.743 nan 8.380 nan 0.000 0.514 145 A N 2.690 125.588 122.820 0.130 0.000 2.245 145 A HA -0.093 4.214 4.320 -0.022 0.000 0.217 145 A C 1.625 179.313 177.584 0.174 0.000 1.171 145 A CA 1.122 53.298 52.037 0.232 0.000 0.688 145 A CB -0.068 19.012 19.000 0.133 0.000 0.781 145 A HN 0.651 nan 8.150 nan 0.000 0.479 146 R N -1.416 119.153 120.500 0.116 0.000 2.468 146 R HA 0.167 4.494 4.340 -0.022 0.000 0.280 146 R C 0.328 176.677 176.300 0.082 0.000 0.963 146 R CA -0.255 55.894 56.100 0.082 0.000 1.083 146 R CB 0.254 30.583 30.300 0.048 0.000 1.200 146 R HN 0.346 nan 8.270 nan 0.000 0.541 147 R N 1.270 121.840 120.500 0.117 0.000 2.265 147 R HA 0.217 4.544 4.340 -0.022 0.000 0.319 147 R C -0.890 175.467 176.300 0.095 0.000 1.006 147 R CA -0.234 55.907 56.100 0.068 0.000 0.880 147 R CB 1.489 31.789 30.300 -0.000 0.000 1.077 147 R HN -0.105 nan 8.270 nan 0.000 0.454 148 V N 7.417 127.306 119.914 -0.042 0.000 2.347 148 V HA 0.504 4.611 4.120 -0.022 0.000 0.280 148 V C -2.357 173.472 176.094 -0.442 0.000 1.021 148 V CA -2.687 59.528 62.300 -0.141 0.000 0.847 148 V CB 1.459 33.225 31.823 -0.095 0.000 0.990 148 V HN 0.803 nan 8.190 nan 0.000 0.444 149 P HA 0.257 nan 4.420 nan 0.000 0.266 149 P C -1.076 176.032 177.300 -0.319 0.000 1.195 149 P CA 0.367 63.356 63.100 -0.184 0.000 0.768 149 P CB 0.213 31.923 31.700 0.018 0.000 0.838 150 H N 1.088 120.183 119.070 0.041 0.000 2.690 150 H HA 0.376 4.920 4.556 -0.021 0.000 0.368 150 H C 0.243 175.583 175.328 0.020 0.000 1.150 150 H CA -0.860 55.205 56.048 0.028 0.000 1.174 150 H CB 1.081 30.856 29.762 0.022 0.000 1.684 150 H HN 0.287 nan 8.280 nan 0.000 0.538 151 I N 1.562 122.227 120.570 0.157 0.000 2.587 151 I HA 0.080 4.237 4.170 -0.022 0.000 0.284 151 I C 1.262 177.418 176.117 0.067 0.000 1.134 151 I CA 1.367 62.716 61.300 0.081 0.000 1.410 151 I CB 0.231 38.265 38.000 0.057 0.000 1.392 151 I HN 1.015 nan 8.210 nan 0.000 0.545 152 G N 4.156 112.981 108.800 0.042 0.000 2.253 152 G HA2 -0.195 3.752 3.960 -0.022 0.000 0.209 152 G HA3 -0.195 3.752 3.960 -0.022 0.000 0.209 152 G C 0.008 174.925 174.900 0.028 0.000 0.997 152 G CA -0.642 44.475 45.100 0.029 0.000 0.640 152 G HN 0.541 nan 8.290 nan 0.000 0.496 153 D N 1.246 121.672 120.400 0.044 0.000 2.458 153 D HA 0.383 5.010 4.640 -0.022 0.000 0.243 153 D C 0.936 177.220 176.300 -0.027 0.000 1.146 153 D CA 0.124 54.138 54.000 0.023 0.000 0.877 153 D CB 1.701 42.516 40.800 0.024 0.000 1.176 153 D HN 0.161 nan 8.370 nan 0.000 0.461 154 V N 3.103 122.982 119.914 -0.057 0.000 2.637 154 V HA 0.138 4.245 4.120 -0.022 0.000 0.296 154 V C 0.648 176.639 176.094 -0.172 0.000 1.046 154 V CA -0.022 62.191 62.300 -0.146 0.000 1.066 154 V CB 1.385 33.068 31.823 -0.234 0.000 0.968 154 V HN 0.235 nan 8.190 nan 0.000 0.483 155 V N 5.852 125.656 119.914 -0.184 0.000 2.962 155 V HA 0.548 4.655 4.120 -0.022 0.000 0.313 155 V C -0.519 175.472 176.094 -0.172 0.000 1.099 155 V CA -0.728 61.481 62.300 -0.152 0.000 0.971 155 V CB 2.293 34.063 31.823 -0.088 0.000 1.028 155 V HN 0.619 nan 8.190 nan 0.000 0.430 156 L N 2.737 123.880 121.223 -0.132 0.000 2.356 156 L HA 0.793 5.120 4.340 -0.022 0.000 0.277 156 L C 0.066 176.900 176.870 -0.060 0.000 0.996 156 L CA -0.684 54.096 54.840 -0.101 0.000 0.822 156 L CB 1.875 43.885 42.059 -0.082 0.000 1.256 156 L HN 0.743 nan 8.230 nan 0.000 0.413 157 A N 5.297 128.090 122.820 -0.045 0.000 2.289 157 A HA 0.735 5.043 4.320 -0.022 0.000 0.298 157 A C -0.437 177.134 177.584 -0.022 0.000 1.208 157 A CA -0.282 51.737 52.037 -0.030 0.000 0.845 157 A CB 0.142 19.125 19.000 -0.027 0.000 1.125 157 A HN 0.669 nan 8.150 nan 0.000 0.517 158 I N 2.677 123.234 120.570 -0.021 0.000 2.362 158 I HA 0.666 4.823 4.170 -0.022 0.000 0.289 158 I C 0.704 176.806 176.117 -0.025 0.000 0.994 158 I CA -0.006 61.283 61.300 -0.017 0.000 1.158 158 I CB 1.929 39.920 38.000 -0.015 0.000 1.315 158 I HN 0.819 nan 8.210 nan 0.000 0.451 159 G N 4.162 112.946 108.800 -0.027 0.000 2.490 159 G HA2 0.143 4.090 3.960 -0.022 0.000 0.308 159 G HA3 0.143 4.090 3.960 -0.022 0.000 0.308 159 G C -1.503 173.369 174.900 -0.046 0.000 1.286 159 G CA -0.678 44.393 45.100 -0.048 0.000 0.825 159 G HN 0.574 nan 8.290 nan 0.000 0.479 160 N N 1.653 120.304 118.700 -0.081 0.000 2.806 160 N HA 0.318 5.045 4.740 -0.022 0.000 0.315 160 N C -2.410 173.051 175.510 -0.082 0.000 1.738 160 N CA -1.585 51.425 53.050 -0.067 0.000 0.993 160 N CB 0.970 39.394 38.487 -0.105 0.000 1.324 160 N HN 0.223 nan 8.380 nan 0.000 0.493 161 P HA -0.134 nan 4.420 nan 0.000 0.261 161 P C -0.487 176.836 177.300 0.038 0.000 1.173 161 P CA 0.797 63.834 63.100 -0.105 0.000 0.760 161 P CB 0.082 31.785 31.700 0.006 0.000 0.783 162 Y N 0.972 121.307 120.300 0.058 0.000 4.144 162 Y HA -0.332 4.206 4.550 -0.021 0.000 0.216 162 Y C 1.344 177.296 175.900 0.087 0.000 1.115 162 Y CA 1.340 59.508 58.100 0.114 0.000 1.729 162 Y CB -2.868 35.647 38.460 0.091 0.000 1.553 162 Y HN 0.610 nan 8.280 nan 0.000 0.633 163 N N -0.586 118.195 118.700 0.136 0.000 2.747 163 N HA -0.252 4.475 4.740 -0.022 0.000 0.249 163 N C 0.439 176.031 175.510 0.137 0.000 1.107 163 N CA 0.503 53.630 53.050 0.129 0.000 0.707 163 N CB -0.953 37.642 38.487 0.179 0.000 1.054 163 N HN 0.587 nan 8.380 nan 0.000 0.555 164 L N -0.078 121.225 121.223 0.133 0.000 2.554 164 L HA 0.231 4.558 4.340 -0.022 0.000 0.226 164 L C 1.387 178.307 176.870 0.083 0.000 1.137 164 L CA 0.849 55.755 54.840 0.110 0.000 0.863 164 L CB -0.096 42.032 42.059 0.115 0.000 0.985 164 L HN 0.475 nan 8.230 nan 0.000 0.451 165 G N 0.083 108.929 108.800 0.077 0.000 2.497 165 G HA2 -0.190 3.757 3.960 -0.022 0.000 0.686 165 G HA3 -0.190 3.757 3.960 -0.022 0.000 0.686 165 G C -0.713 174.213 174.900 0.044 0.000 1.288 165 G CA -0.748 44.390 45.100 0.063 0.000 0.899 165 G HN 0.111 nan 8.290 nan 0.000 0.608 166 Q N -0.099 119.722 119.800 0.035 0.000 2.269 166 Q HA 0.439 4.766 4.340 -0.022 0.000 0.300 166 Q C 0.638 176.653 176.000 0.025 0.000 1.070 166 Q CA 1.062 56.878 55.803 0.022 0.000 0.957 166 Q CB 0.203 28.954 28.738 0.021 0.000 1.131 166 Q HN 1.390 nan 8.270 nan 0.000 0.377 167 T N 2.453 117.019 114.554 0.019 0.000 2.906 167 T HA 0.663 5.000 4.350 -0.022 0.000 0.295 167 T C -0.532 174.178 174.700 0.017 0.000 1.061 167 T CA -0.978 61.137 62.100 0.026 0.000 1.000 167 T CB 1.060 69.951 68.868 0.038 0.000 1.103 167 T HN 0.474 nan 8.240 nan 0.000 0.486 168 I N 3.206 123.789 120.570 0.021 0.000 2.474 168 I HA 0.536 4.693 4.170 -0.022 0.000 0.294 168 I C 0.307 176.434 176.117 0.017 0.000 1.005 168 I CA -0.630 60.680 61.300 0.016 0.000 1.113 168 I CB 1.728 39.743 38.000 0.025 0.000 1.289 168 I HN 1.040 nan 8.210 nan 0.000 0.436 169 T N 2.614 117.169 114.554 0.003 0.000 2.906 169 T HA 0.730 5.067 4.350 -0.022 0.000 0.295 169 T C -0.696 173.989 174.700 -0.026 0.000 1.061 169 T CA -0.853 61.247 62.100 0.000 0.000 1.000 169 T CB 2.413 71.282 68.868 0.001 0.000 1.103 169 T HN 0.551 nan 8.240 nan 0.000 0.486 170 Q N 0.508 120.290 119.800 -0.031 0.000 2.413 170 Q HA 0.881 5.208 4.340 -0.022 0.000 0.276 170 Q C -0.254 175.699 176.000 -0.077 0.000 1.099 170 Q CA -0.642 55.110 55.803 -0.086 0.000 0.814 170 Q CB 1.852 30.492 28.738 -0.164 0.000 1.379 170 Q HN 1.087 nan 8.270 nan 0.000 0.436 171 G N 1.114 109.851 108.800 -0.106 0.000 2.827 171 G HA2 0.681 4.628 3.960 -0.022 0.000 0.202 171 G HA3 0.681 4.628 3.960 -0.022 0.000 0.202 171 G C -1.131 173.710 174.900 -0.099 0.000 1.185 171 G CA -0.350 44.700 45.100 -0.082 0.000 0.920 171 G HN 1.146 nan 8.290 nan 0.000 0.550 172 I N -2.309 118.217 120.570 -0.074 0.000 3.279 172 I HA 0.652 4.809 4.170 -0.022 0.000 0.315 172 I C -0.932 175.156 176.117 -0.048 0.000 1.187 172 I CA -1.459 59.804 61.300 -0.061 0.000 0.953 172 I CB 2.264 40.241 38.000 -0.040 0.000 1.279 172 I HN 0.353 nan 8.210 nan 0.000 0.465 173 I N 2.293 122.848 120.570 -0.026 0.000 2.363 173 I HA 0.135 4.292 4.170 -0.022 0.000 0.292 173 I C 0.797 176.909 176.117 -0.007 0.000 1.075 173 I CA 0.194 61.489 61.300 -0.008 0.000 1.333 173 I CB 1.351 39.362 38.000 0.018 0.000 1.415 173 I HN 0.673 nan 8.210 nan 0.000 0.502 174 S N 4.768 120.453 115.700 -0.025 0.000 2.425 174 S HA 0.244 4.701 4.470 -0.022 0.000 0.225 174 S C 0.620 175.217 174.600 -0.005 0.000 1.024 174 S CA 0.473 58.654 58.200 -0.031 0.000 0.951 174 S CB 0.264 63.419 63.200 -0.075 0.000 0.796 174 S HN 0.818 nan 8.310 nan 0.000 0.498 175 A N 0.470 123.301 122.820 0.018 0.000 2.564 175 A HA 0.662 4.969 4.320 -0.022 0.000 0.291 175 A C -0.653 176.979 177.584 0.080 0.000 1.102 175 A CA -0.590 51.477 52.037 0.049 0.000 0.660 175 A CB 0.693 19.729 19.000 0.060 0.000 1.283 175 A HN 0.237 nan 8.150 nan 0.000 0.430 176 T N -2.626 111.981 114.554 0.088 0.000 2.841 176 T HA 0.685 5.023 4.350 -0.022 0.000 0.296 176 T C 0.631 175.388 174.700 0.096 0.000 1.166 176 T CA 0.100 62.258 62.100 0.095 0.000 1.007 176 T CB 1.019 69.930 68.868 0.072 0.000 1.253 176 T HN 2.606 nan 8.240 nan 0.000 0.511 177 G N 0.919 109.772 108.800 0.087 0.000 2.325 177 G HA2 -0.086 3.861 3.960 -0.022 0.000 0.274 177 G HA3 -0.086 3.861 3.960 -0.022 0.000 0.274 177 G C -0.195 174.768 174.900 0.106 0.000 0.921 177 G CA 0.605 45.749 45.100 0.074 0.000 1.340 177 G HN 0.842 nan 8.290 nan 0.000 0.447 178 R N -0.130 120.472 120.500 0.171 0.000 3.018 178 R HA 0.891 5.218 4.340 -0.022 0.000 0.243 178 R C 0.188 176.580 176.300 0.153 0.000 1.315 178 R CA -0.920 55.287 56.100 0.177 0.000 1.039 178 R CB 0.723 31.183 30.300 0.267 0.000 1.315 178 R HN 0.957 nan 8.270 nan 0.000 0.492 179 I N 0.777 121.333 120.570 -0.023 0.000 6.991 179 I HA -0.063 4.094 4.170 -0.022 0.000 0.305 179 I C 0.078 176.135 176.117 -0.101 0.000 1.833 179 I CA 1.189 62.340 61.300 -0.248 0.000 2.037 179 I CB -1.210 36.626 38.000 -0.273 0.000 3.577 179 I HN 0.798 nan 8.210 nan 0.000 0.169 180 G N 7.532 116.267 108.800 -0.109 0.000 3.581 180 G HA2 -0.120 3.827 3.960 -0.022 0.000 0.253 180 G HA3 -0.120 3.827 3.960 -0.022 0.000 0.253 180 G C 0.996 175.892 174.900 -0.007 0.000 0.941 180 G CA 0.220 45.302 45.100 -0.030 0.000 1.005 180 G HN 0.884 nan 8.290 nan 0.000 0.437 181 L N 0.841 122.069 121.223 0.008 0.000 2.627 181 L HA 0.160 4.487 4.340 -0.022 0.000 0.232 181 L C 1.113 177.990 176.870 0.010 0.000 1.150 181 L CA 0.073 54.919 54.840 0.011 0.000 0.917 181 L CB -0.460 41.608 42.059 0.014 0.000 1.104 181 L HN 0.644 nan 8.230 nan 0.000 0.445 182 N N 0.287 118.990 118.700 0.006 0.000 2.914 182 N HA 0.266 4.993 4.740 -0.022 0.000 0.304 182 N C -2.297 173.215 175.510 0.002 0.000 1.727 182 N CA -0.895 52.158 53.050 0.005 0.000 0.986 182 N CB 0.193 38.682 38.487 0.004 0.000 1.297 182 N HN 0.128 nan 8.380 nan 0.000 0.490 183 P HA 0.445 nan 4.420 nan 0.000 0.323 183 P C -0.103 177.212 177.300 0.024 0.000 1.309 183 P CA -0.038 63.072 63.100 0.017 0.000 0.739 183 P CB 1.270 32.985 31.700 0.024 0.000 1.454 184 T N -2.884 111.691 114.554 0.035 0.000 3.714 184 T HA 0.286 4.623 4.350 -0.022 0.000 0.244 184 T C 0.167 174.906 174.700 0.065 0.000 0.900 184 T CA 0.480 62.608 62.100 0.047 0.000 1.114 184 T CB -0.490 68.403 68.868 0.042 0.000 1.072 184 T HN 0.680 nan 8.240 nan 0.000 0.379 185 G N 1.702 110.533 108.800 0.052 0.000 2.557 185 G HA2 0.649 4.596 3.960 -0.022 0.000 0.310 185 G HA3 0.649 4.596 3.960 -0.022 0.000 0.310 185 G C -1.186 173.720 174.900 0.010 0.000 1.328 185 G CA -0.405 44.718 45.100 0.038 0.000 0.945 185 G HN 0.146 nan 8.290 nan 0.000 0.494 186 R N 1.392 121.891 120.500 -0.003 0.000 2.357 186 R HA 0.580 4.908 4.340 -0.022 0.000 0.296 186 R C -0.508 175.756 176.300 -0.059 0.000 1.052 186 R CA -0.090 56.002 56.100 -0.013 0.000 0.988 186 R CB 0.716 31.014 30.300 -0.003 0.000 1.025 186 R HN 0.388 nan 8.270 nan 0.000 0.469 187 Q N 2.702 122.459 119.800 -0.073 0.000 2.536 187 Q HA 0.208 4.535 4.340 -0.022 0.000 0.231 187 Q C -1.433 174.419 176.000 -0.246 0.000 0.811 187 Q CA -0.704 54.990 55.803 -0.181 0.000 0.966 187 Q CB 1.459 30.051 28.738 -0.244 0.000 1.512 187 Q HN 0.604 nan 8.270 nan 0.000 0.456 188 N N 1.561 120.155 118.700 -0.177 0.000 2.530 188 N HA 0.580 5.307 4.740 -0.022 0.000 0.277 188 N C -0.472 174.937 175.510 -0.169 0.000 1.168 188 N CA 0.162 53.176 53.050 -0.060 0.000 0.979 188 N CB 0.641 39.138 38.487 0.016 0.000 1.141 188 N HN 0.227 nan 8.380 nan 0.000 0.459 189 F N 0.050 120.014 119.950 0.024 0.000 2.535 189 F HA 0.555 5.072 4.527 -0.016 0.000 0.367 189 F C 0.029 175.906 175.800 0.129 0.000 1.096 189 F CA -0.926 57.129 58.000 0.092 0.000 1.088 189 F CB 0.390 39.490 39.000 0.167 0.000 1.387 189 F HN 0.106 nan 8.300 nan 0.000 0.494 190 L N 0.855 122.328 121.223 0.417 0.000 2.329 190 L HA 0.439 4.766 4.340 -0.022 0.000 0.279 190 L C -0.682 176.344 176.870 0.261 0.000 1.014 190 L CA -0.530 54.461 54.840 0.252 0.000 0.814 190 L CB 1.573 43.735 42.059 0.172 0.000 1.257 190 L HN 0.571 nan 8.230 nan 0.000 0.424 191 Q N 1.530 121.409 119.800 0.131 0.000 2.309 191 Q HA 0.653 4.980 4.340 -0.022 0.000 0.264 191 Q C -1.261 174.672 176.000 -0.113 0.000 1.008 191 Q CA -0.383 55.372 55.803 -0.081 0.000 0.853 191 Q CB 1.913 30.603 28.738 -0.079 0.000 1.314 191 Q HN 0.712 nan 8.270 nan 0.000 0.448 192 T N 0.409 114.842 114.554 -0.201 0.000 2.868 192 T HA 0.218 4.555 4.350 -0.022 0.000 0.306 192 T C -0.851 173.755 174.700 -0.156 0.000 1.224 192 T CA -0.570 61.450 62.100 -0.132 0.000 1.012 192 T CB 1.093 69.911 68.868 -0.082 0.000 1.221 192 T HN 0.763 nan 8.240 nan 0.000 0.499 193 D N 1.471 121.805 120.400 -0.110 0.000 2.395 193 D HA 0.270 4.897 4.640 -0.022 0.000 0.213 193 D C 0.701 176.959 176.300 -0.070 0.000 1.110 193 D CA -0.290 53.653 54.000 -0.096 0.000 0.835 193 D CB -0.112 40.641 40.800 -0.078 0.000 0.965 193 D HN 0.626 nan 8.370 nan 0.000 0.505 194 A N 0.625 123.402 122.820 -0.070 0.000 2.491 194 A HA 0.300 4.608 4.320 -0.022 0.000 0.261 194 A C 0.618 178.177 177.584 -0.042 0.000 1.101 194 A CA -0.276 51.729 52.037 -0.055 0.000 0.772 194 A CB -0.007 18.957 19.000 -0.059 0.000 1.043 194 A HN 0.152 nan 8.150 nan 0.000 0.501 195 S N 2.301 117.988 115.700 -0.022 0.000 2.629 195 S HA 0.112 4.569 4.470 -0.022 0.000 0.302 195 S C 0.161 174.758 174.600 -0.006 0.000 1.244 195 S CA 0.319 58.515 58.200 -0.006 0.000 1.098 195 S CB -0.445 62.765 63.200 0.016 0.000 0.858 195 S HN 0.462 nan 8.310 nan 0.000 0.502 196 I N 4.732 125.297 120.570 -0.009 0.000 2.441 196 I HA 0.460 4.617 4.170 -0.022 0.000 0.295 196 I C 0.446 176.558 176.117 -0.008 0.000 0.994 196 I CA -0.628 60.663 61.300 -0.015 0.000 1.144 196 I CB 1.484 39.472 38.000 -0.019 0.000 1.314 196 I HN 0.550 nan 8.210 nan 0.000 0.445 197 N N 2.400 121.071 118.700 -0.048 0.000 2.629 197 N HA 0.214 4.941 4.740 -0.022 0.000 0.279 197 N C -0.888 174.486 175.510 -0.226 0.000 1.344 197 N CA -0.734 52.252 53.050 -0.107 0.000 0.789 197 N CB 1.354 39.768 38.487 -0.122 0.000 1.508 197 N HN 0.537 nan 8.380 nan 0.000 0.516 198 H N -0.627 118.197 119.070 -0.409 0.000 3.004 198 H HA 0.284 4.828 4.556 -0.021 0.000 0.316 198 H C 1.175 176.279 175.328 -0.374 0.000 1.014 198 H CA 2.060 57.909 56.048 -0.332 0.000 1.454 198 H CB -0.112 29.459 29.762 -0.318 0.000 1.472 198 H HN 0.836 nan 8.280 nan 0.000 0.571 199 G N 4.500 112.729 108.800 -0.952 0.000 2.339 199 G HA2 -0.321 3.626 3.960 -0.022 0.000 0.209 199 G HA3 -0.321 3.626 3.960 -0.022 0.000 0.209 199 G C 1.376 176.073 174.900 -0.339 0.000 1.015 199 G CA 0.210 44.937 45.100 -0.622 0.000 0.635 199 G HN 0.614 nan 8.290 nan 0.000 0.499 200 N N 1.088 119.636 118.700 -0.253 0.000 2.381 200 N HA 0.025 4.752 4.740 -0.022 0.000 0.182 200 N C 0.997 176.447 175.510 -0.100 0.000 1.025 200 N CA 0.957 53.925 53.050 -0.137 0.000 0.888 200 N CB -0.073 38.361 38.487 -0.088 0.000 0.965 200 N HN 0.414 nan 8.380 nan 0.000 0.438 201 S N -0.794 114.845 115.700 -0.102 0.000 2.563 201 S HA 0.215 4.672 4.470 -0.022 0.000 0.294 201 S C 1.321 175.873 174.600 -0.079 0.000 1.279 201 S CA 0.815 58.996 58.200 -0.030 0.000 1.069 201 S CB 0.413 63.635 63.200 0.036 0.000 0.828 201 S HN 0.614 nan 8.310 nan 0.000 0.497 202 G N 2.763 111.546 108.800 -0.029 0.000 2.217 202 G HA2 -0.192 3.755 3.960 -0.022 0.000 0.246 202 G HA3 -0.192 3.755 3.960 -0.022 0.000 0.246 202 G C 0.490 175.370 174.900 -0.033 0.000 0.990 202 G CA 0.067 45.140 45.100 -0.045 0.000 0.627 202 G HN 1.113 nan 8.290 nan 0.000 0.522 203 G N 0.087 108.866 108.800 -0.035 0.000 2.611 203 G HA2 0.691 4.638 3.960 -0.022 0.000 0.273 203 G HA3 0.691 4.638 3.960 -0.022 0.000 0.273 203 G C 0.371 175.265 174.900 -0.010 0.000 1.305 203 G CA 0.498 45.580 45.100 -0.030 0.000 1.010 203 G HN 1.562 nan 8.290 nan 0.000 0.509 204 A N -0.780 122.031 122.820 -0.014 0.000 2.312 204 A HA 0.657 4.964 4.320 -0.022 0.000 0.326 204 A C -0.533 177.043 177.584 -0.013 0.000 1.172 204 A CA -0.570 51.461 52.037 -0.010 0.000 0.821 204 A CB 1.121 20.109 19.000 -0.019 0.000 1.166 204 A HN 0.604 nan 8.150 nan 0.000 0.493 205 L N 4.269 125.488 121.223 -0.008 0.000 2.316 205 L HA 0.602 4.929 4.340 -0.022 0.000 0.280 205 L C -0.670 176.177 176.870 -0.039 0.000 1.006 205 L CA -0.537 54.292 54.840 -0.017 0.000 0.836 205 L CB 1.157 43.221 42.059 0.007 0.000 1.221 205 L HN 0.715 nan 8.230 nan 0.000 0.418 206 V N 2.151 122.030 119.914 -0.058 0.000 2.960 206 V HA 0.628 4.735 4.120 -0.022 0.000 0.315 206 V C -0.232 175.808 176.094 -0.090 0.000 1.087 206 V CA -0.937 61.313 62.300 -0.082 0.000 0.982 206 V CB 1.863 33.641 31.823 -0.074 0.000 1.039 206 V HN 0.863 nan 8.190 nan 0.000 0.437 207 N N 1.496 120.138 118.700 -0.097 0.000 2.381 207 N HA 0.225 4.953 4.740 -0.022 0.000 0.289 207 N C 1.241 176.713 175.510 -0.065 0.000 1.288 207 N CA 0.137 53.135 53.050 -0.087 0.000 0.960 207 N CB 0.009 38.451 38.487 -0.075 0.000 1.116 207 N HN 0.938 nan 8.380 nan 0.000 0.557 208 S N -1.411 114.268 115.700 -0.035 0.000 2.481 208 S HA 0.005 4.462 4.470 -0.022 0.000 0.231 208 S C 1.391 176.023 174.600 0.054 0.000 0.996 208 S CA 0.302 58.531 58.200 0.049 0.000 0.942 208 S CB -0.711 62.575 63.200 0.142 0.000 0.768 208 S HN 0.503 nan 8.310 nan 0.000 0.520 209 L N 0.938 122.167 121.223 0.010 0.000 2.592 209 L HA 0.345 4.673 4.340 -0.022 0.000 0.227 209 L C 1.718 178.577 176.870 -0.018 0.000 1.127 209 L CA 0.271 55.111 54.840 0.001 0.000 0.884 209 L CB -0.751 41.300 42.059 -0.013 0.000 1.065 209 L HN 0.563 nan 8.230 nan 0.000 0.457 210 G N 0.657 109.441 108.800 -0.026 0.000 2.143 210 G HA2 -0.264 3.683 3.960 -0.022 0.000 0.248 210 G HA3 -0.264 3.683 3.960 -0.022 0.000 0.248 210 G C 0.027 174.881 174.900 -0.076 0.000 0.991 210 G CA -0.072 45.005 45.100 -0.039 0.000 0.689 210 G HN 0.475 nan 8.290 nan 0.000 0.522 211 E N -0.691 119.444 120.200 -0.108 0.000 2.301 211 E HA 0.473 4.810 4.350 -0.022 0.000 0.275 211 E C 0.343 176.796 176.600 -0.244 0.000 1.030 211 E CA -0.961 55.330 56.400 -0.181 0.000 0.852 211 E CB 1.358 30.935 29.700 -0.205 0.000 1.060 211 E HN 0.200 nan 8.360 nan 0.000 0.401 212 L N 4.089 125.122 121.223 -0.316 0.000 2.530 212 L HA -0.024 4.303 4.340 -0.022 0.000 0.273 212 L C 0.430 176.988 176.870 -0.520 0.000 1.141 212 L CA 0.592 55.241 54.840 -0.318 0.000 0.905 212 L CB 0.254 42.174 42.059 -0.231 0.000 1.202 212 L HN 0.721 nan 8.230 nan 0.000 0.473 213 M N 3.329 122.792 119.600 -0.227 0.000 2.552 213 M HA 0.398 4.865 4.480 -0.022 0.000 0.264 213 M C 0.874 177.294 176.300 0.199 0.000 1.159 213 M CA 0.753 56.025 55.300 -0.047 0.000 1.176 213 M CB -0.536 32.053 32.600 -0.019 0.000 1.327 213 M HN 0.658 nan 8.290 nan 0.000 0.481 214 G N -0.143 108.722 108.800 0.108 0.000 2.608 214 G HA2 0.544 4.491 3.960 -0.022 0.000 0.291 214 G HA3 0.544 4.491 3.960 -0.022 0.000 0.291 214 G C -1.532 173.421 174.900 0.088 0.000 1.425 214 G CA -0.605 44.577 45.100 0.136 0.000 0.787 214 G HN -0.004 nan 8.290 nan 0.000 0.484 215 I N 1.507 122.132 120.570 0.092 0.000 2.328 215 I HA 0.232 4.389 4.170 -0.022 0.000 0.287 215 I C 0.039 176.216 176.117 0.101 0.000 1.012 215 I CA -0.880 60.463 61.300 0.072 0.000 1.195 215 I CB 0.585 38.620 38.000 0.059 0.000 1.350 215 I HN 0.450 nan 8.210 nan 0.000 0.464 216 N N 3.896 122.643 118.700 0.078 0.000 2.458 216 N HA 0.132 4.859 4.740 -0.022 0.000 0.258 216 N C 0.740 176.331 175.510 0.135 0.000 1.219 216 N CA 0.306 53.415 53.050 0.098 0.000 0.902 216 N CB 1.004 39.519 38.487 0.045 0.000 1.076 216 N HN 0.519 nan 8.380 nan 0.000 0.455 217 T N 1.186 115.859 114.554 0.200 0.000 2.964 217 T HA 0.249 4.586 4.350 -0.022 0.000 0.250 217 T C -0.455 174.365 174.700 0.200 0.000 0.982 217 T CA 0.163 62.413 62.100 0.249 0.000 0.959 217 T CB 0.332 69.424 68.868 0.373 0.000 1.141 217 T HN 0.205 nan 8.240 nan 0.000 0.494 218 L N 0.224 121.538 121.223 0.152 0.000 3.285 218 L HA 0.312 4.640 4.340 -0.022 0.000 0.232 218 L C -1.419 175.522 176.870 0.119 0.000 0.996 218 L CA -0.463 54.434 54.840 0.095 0.000 1.046 218 L CB 1.460 43.532 42.059 0.021 0.000 1.549 218 L HN 0.002 nan 8.230 nan 0.000 0.427 219 S N 2.545 118.291 115.700 0.077 0.000 2.411 219 S HA 0.393 4.851 4.470 -0.022 0.000 0.294 219 S C -0.279 174.414 174.600 0.155 0.000 1.115 219 S CA -0.443 57.806 58.200 0.081 0.000 1.071 219 S CB -0.201 63.026 63.200 0.045 0.000 0.967 219 S HN 0.409 nan 8.310 nan 0.000 0.488 220 F N 5.149 125.145 119.950 0.077 0.000 2.433 220 F HA -0.033 4.480 4.527 -0.022 0.000 0.398 220 F C 0.765 176.592 175.800 0.045 0.000 1.002 220 F CA 0.576 58.653 58.000 0.129 0.000 1.053 220 F CB 0.257 39.381 39.000 0.207 0.000 0.928 220 F HN 0.617 nan 8.300 nan 0.000 0.529 221 D N 6.442 126.705 120.400 -0.228 0.000 2.424 221 D HA 0.034 4.661 4.640 -0.022 0.000 0.220 221 D C 0.515 176.574 176.300 -0.401 0.000 1.150 221 D CA 0.056 53.947 54.000 -0.183 0.000 0.831 221 D CB 0.095 40.836 40.800 -0.099 0.000 0.981 221 D HN 0.679 nan 8.370 nan 0.000 0.500 222 K N -0.065 119.690 120.400 -1.074 0.000 0.820 222 K HA -0.249 4.059 4.320 -0.022 0.000 0.789 222 K C 0.931 177.229 176.600 -0.502 0.000 2.208 222 K CA 0.822 56.468 56.287 -1.068 0.000 1.494 222 K CB -0.631 31.658 32.500 -0.351 0.000 2.681 222 K HN 0.135 nan 8.250 nan 0.000 0.276 223 S N 0.211 115.731 115.700 -0.300 0.000 2.478 223 S HA -0.028 4.429 4.470 -0.022 0.000 0.222 223 S C 0.946 175.486 174.600 -0.100 0.000 1.008 223 S CA 1.013 59.116 58.200 -0.163 0.000 0.928 223 S CB -0.300 62.844 63.200 -0.093 0.000 0.781 223 S HN 0.683 nan 8.310 nan 0.000 0.518 224 N N 0.937 119.590 118.700 -0.079 0.000 3.634 224 N HA 0.297 5.025 4.740 -0.022 0.000 0.303 224 N C -1.526 173.964 175.510 -0.033 0.000 1.336 224 N CA -0.197 52.825 53.050 -0.046 0.000 0.652 224 N CB 0.035 38.508 38.487 -0.025 0.000 3.532 224 N HN 0.199 nan 8.380 nan 0.000 0.466 225 D N -3.183 117.210 120.400 -0.013 0.000 2.585 225 D HA 0.674 5.301 4.640 -0.022 0.000 0.254 225 D C 0.562 176.869 176.300 0.010 0.000 1.067 225 D CA 0.601 54.600 54.000 -0.002 0.000 1.090 225 D CB 1.481 42.280 40.800 -0.003 0.000 1.408 225 D HN 0.877 nan 8.370 nan 0.000 0.554 226 G N 0.086 108.894 108.800 0.014 0.000 2.380 226 G HA2 0.028 3.975 3.960 -0.022 0.000 0.197 226 G HA3 0.028 3.975 3.960 -0.022 0.000 0.197 226 G C -0.711 174.205 174.900 0.026 0.000 1.001 226 G CA 0.391 45.502 45.100 0.019 0.000 0.668 226 G HN 0.837 nan 8.290 nan 0.000 0.483 227 E N -0.604 119.616 120.200 0.032 0.000 2.381 227 E HA 0.490 4.827 4.350 -0.022 0.000 0.281 227 E C -0.576 176.055 176.600 0.053 0.000 1.151 227 E CA -0.254 56.170 56.400 0.040 0.000 0.904 227 E CB -0.371 29.357 29.700 0.046 0.000 1.234 227 E HN 0.886 nan 8.360 nan 0.000 0.427 228 T N -0.575 114.011 114.554 0.054 0.000 2.758 228 T HA 0.682 5.019 4.350 -0.022 0.000 0.285 228 T C -2.118 172.640 174.700 0.096 0.000 0.981 228 T CA -1.751 60.390 62.100 0.067 0.000 0.965 228 T CB 0.743 69.642 68.868 0.052 0.000 0.927 228 T HN 0.408 nan 8.240 nan 0.000 0.448 229 P HA 0.216 nan 4.420 nan 0.000 0.267 229 P C -0.545 176.821 177.300 0.109 0.000 1.205 229 P CA -0.127 63.084 63.100 0.184 0.000 0.765 229 P CB 0.795 32.770 31.700 0.457 0.000 0.828 230 E N 1.539 121.768 120.200 0.049 0.000 2.171 230 E HA 0.430 4.767 4.350 -0.022 0.000 0.271 230 E C 0.536 177.128 176.600 -0.014 0.000 0.916 230 E CA -0.656 55.758 56.400 0.023 0.000 0.774 230 E CB 0.479 30.188 29.700 0.015 0.000 1.128 230 E HN 0.721 nan 8.360 nan 0.000 0.403 231 G N 4.611 113.397 108.800 -0.022 0.000 2.198 231 G HA2 -0.234 3.713 3.960 -0.022 0.000 0.260 231 G HA3 -0.234 3.713 3.960 -0.022 0.000 0.260 231 G C -0.036 174.790 174.900 -0.123 0.000 1.025 231 G CA 0.406 45.469 45.100 -0.062 0.000 0.769 231 G HN 0.524 nan 8.290 nan 0.000 0.507 232 I N 0.920 121.409 120.570 -0.135 0.000 2.420 232 I HA 0.591 4.748 4.170 -0.022 0.000 0.282 232 I C 0.687 176.592 176.117 -0.353 0.000 1.019 232 I CA -0.354 60.774 61.300 -0.287 0.000 1.130 232 I CB 1.525 39.325 38.000 -0.333 0.000 1.262 232 I HN 0.198 nan 8.210 nan 0.000 0.454 233 G N 5.295 113.771 108.800 -0.539 0.000 2.563 233 G HA2 0.787 4.734 3.960 -0.022 0.000 0.302 233 G HA3 0.787 4.734 3.960 -0.022 0.000 0.302 233 G C -1.417 173.035 174.900 -0.747 0.000 1.301 233 G CA -0.379 44.436 45.100 -0.475 0.000 0.965 233 G HN 0.288 nan 8.290 nan 0.000 0.480 234 F N 0.081 120.023 119.950 -0.013 0.000 2.561 234 F HA 0.825 5.339 4.527 -0.022 0.000 0.321 234 F C 0.474 176.364 175.800 0.150 0.000 1.065 234 F CA -0.722 57.285 58.000 0.011 0.000 0.934 234 F CB 2.843 41.678 39.000 -0.275 0.000 1.215 234 F HN 0.711 nan 8.300 nan 0.000 0.471 235 A N 1.655 124.754 122.820 0.466 0.000 2.549 235 A HA 0.765 5.072 4.320 -0.022 0.000 0.297 235 A C -1.323 176.462 177.584 0.335 0.000 1.061 235 A CA -0.663 51.581 52.037 0.346 0.000 0.690 235 A CB 1.008 20.117 19.000 0.181 0.000 1.287 235 A HN 0.686 nan 8.150 nan 0.000 0.402 236 I N 2.659 123.334 120.570 0.175 0.000 2.379 236 I HA 0.250 4.408 4.170 -0.022 0.000 0.290 236 I C -2.096 174.033 176.117 0.021 0.000 1.063 236 I CA -1.607 59.680 61.300 -0.022 0.000 1.351 236 I CB 1.055 38.995 38.000 -0.099 0.000 1.410 236 I HN 0.359 nan 8.210 nan 0.000 0.505 237 P HA -0.148 nan 4.420 nan 0.000 0.263 237 P C 0.656 177.955 177.300 -0.002 0.000 1.168 237 P CA 0.245 63.354 63.100 0.016 0.000 0.759 237 P CB 0.230 31.885 31.700 -0.075 0.000 0.782 238 F N 2.014 121.945 119.950 -0.032 0.000 2.202 238 F HA -0.230 4.285 4.527 -0.019 0.000 0.301 238 F C 1.746 177.521 175.800 -0.042 0.000 1.082 238 F CA 1.129 59.108 58.000 -0.035 0.000 1.313 238 F CB -1.042 37.940 39.000 -0.030 0.000 1.024 238 F HN 0.172 nan 8.300 nan 0.000 0.495 239 Q N 1.317 120.574 119.800 -0.905 0.000 2.050 239 Q HA -0.153 4.174 4.340 -0.022 0.000 0.202 239 Q C 2.568 178.395 176.000 -0.289 0.000 0.980 239 Q CA 1.627 57.051 55.803 -0.631 0.000 0.840 239 Q CB -0.846 27.507 28.738 -0.641 0.000 0.898 239 Q HN 0.606 nan 8.270 nan 0.000 0.424 240 L N 0.033 121.113 121.223 -0.238 0.000 2.027 240 L HA -0.134 4.193 4.340 -0.022 0.000 0.206 240 L C 2.200 178.996 176.870 -0.124 0.000 1.074 240 L CA 1.308 56.047 54.840 -0.168 0.000 0.745 240 L CB -0.480 41.475 42.059 -0.173 0.000 0.898 240 L HN 0.153 nan 8.230 nan 0.000 0.433 241 A N -0.916 121.848 122.820 -0.092 0.000 1.908 241 A HA -0.246 4.061 4.320 -0.022 0.000 0.218 241 A C 2.245 179.804 177.584 -0.040 0.000 1.181 241 A CA 2.455 54.463 52.037 -0.048 0.000 0.627 241 A CB -1.045 17.959 19.000 0.006 0.000 0.818 241 A HN 0.452 nan 8.150 nan 0.000 0.445 242 T N -0.459 114.076 114.554 -0.032 0.000 2.708 242 T HA -0.134 4.203 4.350 -0.022 0.000 0.266 242 T C 1.980 176.644 174.700 -0.060 0.000 1.037 242 T CA 1.879 63.963 62.100 -0.026 0.000 1.146 242 T CB -0.212 68.659 68.868 0.004 0.000 0.865 242 T HN 0.573 nan 8.240 nan 0.000 0.435 243 K N 0.432 120.784 120.400 -0.080 0.000 2.032 243 K HA 0.005 4.312 4.320 -0.022 0.000 0.209 243 K C 2.201 178.752 176.600 -0.082 0.000 1.048 243 K CA 1.281 57.519 56.287 -0.082 0.000 0.927 243 K CB -0.303 32.141 32.500 -0.093 0.000 0.712 243 K HN 0.317 nan 8.250 nan 0.000 0.441 244 I N 1.099 121.618 120.570 -0.085 0.000 2.286 244 I HA -0.306 3.851 4.170 -0.022 0.000 0.248 244 I C 2.626 178.695 176.117 -0.080 0.000 1.115 244 I CA 1.063 62.314 61.300 -0.082 0.000 1.392 244 I CB -0.118 37.832 38.000 -0.084 0.000 1.065 244 I HN 0.313 nan 8.210 nan 0.000 0.418 245 M N 0.613 120.166 119.600 -0.078 0.000 2.086 245 M HA -0.249 4.218 4.480 -0.022 0.000 0.261 245 M C 1.704 177.923 176.300 -0.135 0.000 1.067 245 M CA 2.015 57.258 55.300 -0.094 0.000 1.116 245 M CB -0.285 32.266 32.600 -0.081 0.000 1.348 245 M HN 0.141 nan 8.290 nan 0.000 0.407 246 D N 0.713 121.039 120.400 -0.124 0.000 2.149 246 D HA -0.157 4.470 4.640 -0.022 0.000 0.198 246 D C 1.883 178.113 176.300 -0.117 0.000 0.990 246 D CA 1.342 55.261 54.000 -0.135 0.000 0.839 246 D CB -0.270 40.471 40.800 -0.100 0.000 0.948 246 D HN 0.501 nan 8.370 nan 0.000 0.460 247 K N 0.171 120.515 120.400 -0.093 0.000 2.097 247 K HA -0.003 4.304 4.320 -0.022 0.000 0.205 247 K C 2.323 178.878 176.600 -0.076 0.000 1.050 247 K CA 0.481 56.722 56.287 -0.076 0.000 0.938 247 K CB -0.015 32.444 32.500 -0.068 0.000 0.718 247 K HN 0.140 nan 8.250 nan 0.000 0.442 248 L N 0.681 121.853 121.223 -0.084 0.000 2.109 248 L HA -0.117 4.210 4.340 -0.022 0.000 0.207 248 L C 2.291 179.108 176.870 -0.089 0.000 1.086 248 L CA 0.897 55.694 54.840 -0.071 0.000 0.760 248 L CB -0.313 41.709 42.059 -0.062 0.000 0.910 248 L HN 0.154 nan 8.230 nan 0.000 0.437 249 I N -0.500 119.976 120.570 -0.156 0.000 2.202 249 I HA -0.274 3.883 4.170 -0.022 0.000 0.242 249 I C 2.870 178.912 176.117 -0.127 0.000 1.091 249 I CA 1.160 62.327 61.300 -0.222 0.000 1.368 249 I CB -0.257 37.458 38.000 -0.475 0.000 1.058 249 I HN 0.235 nan 8.210 nan 0.000 0.410 250 R N 0.960 121.395 120.500 -0.108 0.000 2.061 250 R HA -0.151 4.176 4.340 -0.022 0.000 0.230 250 R C 1.194 177.470 176.300 -0.042 0.000 1.140 250 R CA 1.925 57.985 56.100 -0.066 0.000 0.940 250 R CB 0.005 30.269 30.300 -0.060 0.000 0.839 250 R HN 0.294 nan 8.270 nan 0.000 0.429 251 D N -1.597 118.779 120.400 -0.041 0.000 2.369 251 D HA 0.137 4.764 4.640 -0.022 0.000 0.211 251 D C 0.852 177.139 176.300 -0.020 0.000 1.077 251 D CA 0.803 54.788 54.000 -0.026 0.000 0.842 251 D CB 1.019 41.804 40.800 -0.024 0.000 0.947 251 D HN 0.579 nan 8.370 nan 0.000 0.509 252 G N 2.407 111.193 108.800 -0.025 0.000 2.196 252 G HA2 -0.327 3.620 3.960 -0.022 0.000 0.268 252 G HA3 -0.327 3.620 3.960 -0.022 0.000 0.268 252 G C 0.425 175.316 174.900 -0.015 0.000 0.975 252 G CA 0.793 45.885 45.100 -0.013 0.000 0.648 252 G HN 0.536 nan 8.290 nan 0.000 0.538 253 R N -2.480 118.006 120.500 -0.023 0.000 2.753 253 R HA 0.510 4.837 4.340 -0.022 0.000 0.272 253 R C -1.449 174.831 176.300 -0.033 0.000 1.034 253 R CA -0.403 55.682 56.100 -0.024 0.000 0.869 253 R CB 1.001 31.292 30.300 -0.015 0.000 1.264 253 R HN 0.881 nan 8.270 nan 0.000 0.481 254 V N 3.596 123.484 119.914 -0.042 0.000 2.339 254 V HA 0.370 4.477 4.120 -0.022 0.000 0.261 254 V C 0.029 176.096 176.094 -0.046 0.000 1.058 254 V CA -0.622 61.646 62.300 -0.053 0.000 0.897 254 V CB 0.103 31.881 31.823 -0.075 0.000 1.052 254 V HN 0.606 nan 8.190 nan 0.000 0.480 255 I N 8.182 128.735 120.570 -0.028 0.000 2.517 255 I HA 0.334 4.491 4.170 -0.022 0.000 0.285 255 I C 0.946 177.059 176.117 -0.007 0.000 1.106 255 I CA 0.271 61.568 61.300 -0.005 0.000 1.402 255 I CB 0.255 38.257 38.000 0.003 0.000 1.399 255 I HN 0.618 nan 8.210 nan 0.000 0.535 256 R N 3.805 124.316 120.500 0.017 0.000 3.107 256 R HA 0.679 5.006 4.340 -0.022 0.000 0.220 256 R C 0.165 176.533 176.300 0.112 0.000 1.602 256 R CA -1.014 55.099 56.100 0.022 0.000 1.005 256 R CB 0.813 31.061 30.300 -0.087 0.000 2.057 256 R HN 0.710 nan 8.270 nan 0.000 0.531 257 G N 0.850 109.746 108.800 0.160 0.000 3.114 257 G HA2 0.254 4.201 3.960 -0.022 0.000 0.320 257 G HA3 0.254 4.201 3.960 -0.022 0.000 0.320 257 G C -1.684 173.394 174.900 0.296 0.000 1.453 257 G CA -0.141 45.068 45.100 0.181 0.000 1.084 257 G HN 0.364 nan 8.290 nan 0.000 0.516 258 Y N 4.118 124.519 120.300 0.169 0.000 2.676 258 Y HA 0.385 4.921 4.550 -0.025 0.000 0.338 258 Y C 1.257 177.162 175.900 0.008 0.000 1.057 258 Y CA -1.084 57.060 58.100 0.073 0.000 1.314 258 Y CB 0.392 38.800 38.460 -0.085 0.000 1.164 258 Y HN 0.447 nan 8.280 nan 0.000 0.509 259 I N 2.936 123.424 120.570 -0.136 0.000 2.406 259 I HA 0.039 4.196 4.170 -0.022 0.000 0.249 259 I C 1.379 177.339 176.117 -0.263 0.000 1.122 259 I CA 1.117 62.335 61.300 -0.137 0.000 1.431 259 I CB -0.143 37.803 38.000 -0.089 0.000 1.087 259 I HN 0.854 nan 8.210 nan 0.000 0.424 260 G N 2.551 111.051 108.800 -0.501 0.000 2.468 260 G HA2 -0.108 3.839 3.960 -0.022 0.000 0.143 260 G HA3 -0.108 3.839 3.960 -0.022 0.000 0.143 260 G C 0.007 174.733 174.900 -0.290 0.000 1.065 260 G CA -0.196 44.612 45.100 -0.488 0.000 0.776 260 G HN 0.456 nan 8.290 nan 0.000 0.486 261 I N -1.905 118.501 120.570 -0.273 0.000 2.796 261 I HA 0.607 4.764 4.170 -0.022 0.000 0.277 261 I C 0.519 176.568 176.117 -0.114 0.000 1.331 261 I CA -0.634 60.576 61.300 -0.150 0.000 0.983 261 I CB 0.816 38.754 38.000 -0.103 0.000 1.410 261 I HN 0.260 nan 8.210 nan 0.000 0.561 262 G N 1.915 110.653 108.800 -0.104 0.000 2.467 262 G HA2 0.677 4.624 3.960 -0.022 0.000 0.257 262 G HA3 0.677 4.624 3.960 -0.022 0.000 0.257 262 G C -0.059 174.825 174.900 -0.027 0.000 1.227 262 G CA 0.148 45.218 45.100 -0.049 0.000 0.835 262 G HN 0.780 nan 8.290 nan 0.000 0.556 263 G N -1.075 107.720 108.800 -0.009 0.000 2.947 263 G HA2 0.965 4.912 3.960 -0.022 0.000 0.293 263 G HA3 0.965 4.912 3.960 -0.022 0.000 0.293 263 G C -0.631 174.271 174.900 0.004 0.000 1.243 263 G CA 0.370 45.466 45.100 -0.005 0.000 0.802 263 G HN 1.219 nan 8.290 nan 0.000 0.560 283 V N 0.092 120.002 119.914 -0.007 0.000 3.087 283 V HA 0.613 4.720 4.120 -0.022 0.000 0.306 283 V C -0.153 175.935 176.094 -0.011 0.000 1.187 283 V CA -1.048 61.246 62.300 -0.009 0.000 0.999 283 V CB 1.493 33.311 31.823 -0.007 0.000 1.049 283 V HN 1.310 nan 8.190 nan 0.000 0.431 284 V N 3.472 123.377 119.914 -0.014 0.000 2.540 284 V HA 0.054 4.161 4.120 -0.022 0.000 0.297 284 V C 0.781 176.867 176.094 -0.014 0.000 1.024 284 V CA 0.577 62.866 62.300 -0.017 0.000 1.105 284 V CB -0.497 31.314 31.823 -0.020 0.000 0.938 284 V HN 0.935 nan 8.190 nan 0.000 0.482 285 N N 3.492 122.184 118.700 -0.013 0.000 2.477 285 N HA 0.278 5.005 4.740 -0.022 0.000 0.284 285 N C 0.688 176.193 175.510 -0.009 0.000 1.353 285 N CA -0.035 53.010 53.050 -0.009 0.000 0.907 285 N CB 0.457 38.940 38.487 -0.006 0.000 1.096 285 N HN 0.872 nan 8.380 nan 0.000 0.479 286 E N -0.994 119.202 120.200 -0.006 0.000 2.743 286 E HA 0.201 4.538 4.350 -0.022 0.000 0.222 286 E C 1.134 177.731 176.600 -0.004 0.000 0.959 286 E CA -0.116 56.281 56.400 -0.005 0.000 1.198 286 E CB -0.246 29.452 29.700 -0.004 0.000 1.100 286 E HN 0.367 nan 8.360 nan 0.000 0.518 287 V N 1.367 121.279 119.914 -0.002 0.000 2.239 287 V HA 0.184 4.291 4.120 -0.022 0.000 0.242 287 V C 1.464 177.557 176.094 -0.000 0.000 1.038 287 V CA 2.078 64.379 62.300 0.001 0.000 1.002 287 V CB -0.737 31.090 31.823 0.005 0.000 0.641 287 V HN 0.343 nan 8.190 nan 0.000 0.449 288 S N 0.029 115.727 115.700 -0.004 0.000 2.677 288 S HA 0.759 5.216 4.470 -0.022 0.000 0.304 288 S C -2.521 172.070 174.600 -0.014 0.000 1.108 288 S CA -1.233 56.964 58.200 -0.005 0.000 0.944 288 S CB 1.074 64.275 63.200 0.001 0.000 1.127 288 S HN 0.470 nan 8.310 nan 0.000 0.511 289 P HA 0.509 nan 4.420 nan 0.000 0.276 289 P C -0.256 177.023 177.300 -0.036 0.000 1.244 289 P CA 0.087 63.175 63.100 -0.021 0.000 0.801 289 P CB 0.089 31.781 31.700 -0.014 0.000 1.006 290 D N -0.763 119.612 120.400 -0.043 0.000 2.447 290 D HA 0.534 5.161 4.640 -0.022 0.000 0.265 290 D C 0.683 176.947 176.300 -0.059 0.000 1.250 290 D CA 0.068 54.028 54.000 -0.066 0.000 1.046 290 D CB 0.764 41.527 40.800 -0.061 0.000 1.095 290 D HN 0.569 nan 8.370 nan 0.000 0.555 291 G N -2.288 106.466 108.800 -0.077 0.000 3.321 291 G HA2 0.440 4.387 3.960 -0.022 0.000 0.169 291 G HA3 0.440 4.387 3.960 -0.022 0.000 0.169 291 G C -1.915 172.956 174.900 -0.048 0.000 1.153 291 G CA 0.137 45.206 45.100 -0.052 0.000 1.007 291 G HN 0.444 nan 8.290 nan 0.000 0.668 292 P HA 0.061 nan 4.420 nan 0.000 0.226 292 P C 1.515 178.789 177.300 -0.043 0.000 1.146 292 P CA 1.671 64.754 63.100 -0.028 0.000 0.773 292 P CB 0.126 31.821 31.700 -0.008 0.000 0.772 293 A N -0.417 122.359 122.820 -0.072 0.000 2.067 293 A HA 0.178 4.485 4.320 -0.022 0.000 0.217 293 A C 2.072 179.625 177.584 -0.051 0.000 1.156 293 A CA 1.363 53.357 52.037 -0.072 0.000 0.683 293 A CB -0.865 18.069 19.000 -0.110 0.000 0.808 293 A HN 0.216 nan 8.150 nan 0.000 0.455 294 A N -0.998 121.795 122.820 -0.046 0.000 2.267 294 A HA 0.298 4.605 4.320 -0.022 0.000 0.213 294 A C 1.569 179.139 177.584 -0.024 0.000 1.192 294 A CA 0.920 52.937 52.037 -0.034 0.000 0.851 294 A CB -1.065 17.915 19.000 -0.033 0.000 0.881 294 A HN 0.686 nan 8.150 nan 0.000 0.494 295 N N -0.118 118.568 118.700 -0.023 0.000 2.485 295 N HA 0.409 5.136 4.740 -0.022 0.000 0.199 295 N C 0.890 176.392 175.510 -0.014 0.000 1.236 295 N CA 1.255 54.295 53.050 -0.016 0.000 0.852 295 N CB -0.336 38.144 38.487 -0.013 0.000 1.018 295 N HN 0.875 nan 8.380 nan 0.000 0.457 296 A N -1.877 120.934 122.820 -0.016 0.000 2.233 296 A HA 0.547 4.854 4.320 -0.022 0.000 0.163 296 A C 1.077 178.652 177.584 -0.014 0.000 1.845 296 A CA 0.706 52.735 52.037 -0.013 0.000 1.390 296 A CB 0.041 19.033 19.000 -0.013 0.000 1.601 296 A HN 0.968 nan 8.150 nan 0.000 0.398 297 G N 0.323 109.112 108.800 -0.018 0.000 3.003 297 G HA2 0.603 4.550 3.960 -0.022 0.000 0.293 297 G HA3 0.603 4.550 3.960 -0.022 0.000 0.293 297 G C -0.051 174.838 174.900 -0.019 0.000 1.553 297 G CA 0.319 45.409 45.100 -0.018 0.000 1.078 297 G HN 1.297 nan 8.290 nan 0.000 0.550 298 I N 0.299 120.859 120.570 -0.016 0.000 2.919 298 I HA 0.584 4.741 4.170 -0.022 0.000 0.299 298 I C 0.460 176.567 176.117 -0.017 0.000 1.221 298 I CA 0.843 62.133 61.300 -0.016 0.000 1.424 298 I CB -0.596 37.397 38.000 -0.012 0.000 1.358 298 I HN 1.272 nan 8.210 nan 0.000 0.551 299 Q N 3.188 122.976 119.800 -0.020 0.000 2.327 299 Q HA 0.679 5.006 4.340 -0.022 0.000 0.265 299 Q C -0.550 175.437 176.000 -0.021 0.000 0.993 299 Q CA 0.330 56.121 55.803 -0.020 0.000 0.885 299 Q CB 1.579 30.302 28.738 -0.025 0.000 1.379 299 Q HN 1.849 nan 8.270 nan 0.000 0.408 300 V N -0.955 118.948 119.914 -0.018 0.000 3.289 300 V HA 0.458 4.565 4.120 -0.022 0.000 0.262 300 V C 0.564 176.650 176.094 -0.014 0.000 1.707 300 V CA 1.016 63.306 62.300 -0.017 0.000 1.024 300 V CB 0.791 32.605 31.823 -0.014 0.000 0.871 300 V HN 1.665 nan 8.190 nan 0.000 0.397 301 N N 1.209 119.901 118.700 -0.013 0.000 3.091 301 N HA 0.412 5.139 4.740 -0.022 0.000 0.185 301 N C -1.067 174.437 175.510 -0.010 0.000 1.398 301 N CA 0.203 53.247 53.050 -0.011 0.000 0.938 301 N CB 0.156 38.637 38.487 -0.009 0.000 1.605 301 N HN 0.512 nan 8.380 nan 0.000 0.597 302 D N -0.765 119.628 120.400 -0.012 0.000 2.661 302 D HA 0.749 5.376 4.640 -0.022 0.000 0.228 302 D C 0.492 176.786 176.300 -0.011 0.000 1.183 302 D CA -0.051 53.943 54.000 -0.010 0.000 0.844 302 D CB 1.209 42.002 40.800 -0.011 0.000 1.555 302 D HN 0.741 nan 8.370 nan 0.000 0.453 303 L N 0.664 121.881 121.223 -0.009 0.000 2.464 303 L HA 0.689 5.016 4.340 -0.022 0.000 0.224 303 L C 0.536 177.400 176.870 -0.010 0.000 1.219 303 L CA -0.563 54.272 54.840 -0.009 0.000 0.831 303 L CB -0.259 41.796 42.059 -0.007 0.000 1.284 303 L HN 0.726 nan 8.230 nan 0.000 0.522 304 I N -0.735 119.830 120.570 -0.009 0.000 2.611 304 I HA 0.548 4.705 4.170 -0.022 0.000 0.287 304 I C 0.724 176.836 176.117 -0.008 0.000 1.184 304 I CA -0.030 61.264 61.300 -0.010 0.000 1.054 304 I CB 1.260 39.253 38.000 -0.012 0.000 1.257 304 I HN 0.977 nan 8.210 nan 0.000 0.435 305 I N 4.545 125.110 120.570 -0.007 0.000 2.186 305 I HA 0.115 4.273 4.170 -0.022 0.000 0.228 305 I C 0.999 177.112 176.117 -0.006 0.000 1.062 305 I CA 1.671 62.967 61.300 -0.006 0.000 1.347 305 I CB -0.817 37.180 38.000 -0.006 0.000 1.122 305 I HN 0.703 nan 8.210 nan 0.000 0.402 306 S N -0.424 115.272 115.700 -0.006 0.000 2.557 306 S HA 0.706 5.163 4.470 -0.022 0.000 0.291 306 S C -1.099 173.497 174.600 -0.007 0.000 1.116 306 S CA -0.531 57.665 58.200 -0.006 0.000 0.992 306 S CB 1.237 64.434 63.200 -0.005 0.000 1.028 306 S HN 0.889 nan 8.310 nan 0.000 0.484 307 V N 3.161 123.071 119.914 -0.007 0.000 2.407 307 V HA 0.445 4.552 4.120 -0.022 0.000 0.278 307 V C 0.508 176.598 176.094 -0.006 0.000 1.037 307 V CA -0.171 62.124 62.300 -0.007 0.000 0.900 307 V CB 0.888 32.707 31.823 -0.007 0.000 0.983 307 V HN 1.170 nan 8.190 nan 0.000 0.459 308 D N 4.325 124.722 120.400 -0.006 0.000 2.746 308 D HA -0.220 4.407 4.640 -0.022 0.000 0.236 308 D C 0.809 177.106 176.300 -0.005 0.000 1.129 308 D CA 0.991 54.988 54.000 -0.005 0.000 0.691 308 D CB -0.704 40.093 40.800 -0.004 0.000 1.077 308 D HN 0.945 nan 8.370 nan 0.000 0.432 309 N N -0.485 118.212 118.700 -0.005 0.000 2.776 309 N HA -0.222 4.505 4.740 -0.022 0.000 0.249 309 N C -0.627 174.880 175.510 -0.005 0.000 1.111 309 N CA 1.629 54.677 53.050 -0.005 0.000 0.711 309 N CB -0.394 38.090 38.487 -0.004 0.000 1.065 309 N HN 0.649 nan 8.380 nan 0.000 0.556 310 K N 0.486 120.883 120.400 -0.005 0.000 2.525 310 K HA 0.382 4.689 4.320 -0.022 0.000 0.254 310 K C -2.897 173.700 176.600 -0.005 0.000 0.934 310 K CA -1.543 54.740 56.287 -0.006 0.000 0.802 310 K CB 1.815 34.311 32.500 -0.006 0.000 1.295 310 K HN -0.280 nan 8.250 nan 0.000 0.433 311 P HA -0.102 nan 4.420 nan 0.000 0.257 311 P C -1.263 176.034 177.300 -0.005 0.000 1.153 311 P CA 0.551 63.648 63.100 -0.005 0.000 0.762 311 P CB 0.553 32.250 31.700 -0.004 0.000 0.743 319 M N 0.018 119.618 119.600 -0.000 0.000 2.618 319 M HA 0.300 4.768 4.480 -0.022 0.000 0.240 319 M C 0.823 177.121 176.300 -0.003 0.000 1.123 319 M CA 0.689 55.994 55.300 0.008 0.000 1.060 319 M CB -0.384 32.230 32.600 0.023 0.000 1.535 319 M HN -0.150 nan 8.290 nan 0.000 0.507 320 D N 2.049 122.439 120.400 -0.016 0.000 2.097 320 D HA -0.166 4.461 4.640 -0.022 0.000 0.195 320 D C 2.578 178.866 176.300 -0.021 0.000 0.989 320 D CA 2.227 56.210 54.000 -0.028 0.000 0.827 320 D CB -0.373 40.407 40.800 -0.034 0.000 0.966 320 D HN 0.705 nan 8.370 nan 0.000 0.456 321 Q N 1.203 120.994 119.800 -0.014 0.000 2.046 321 Q HA -0.065 4.262 4.340 -0.022 0.000 0.200 321 Q C 2.626 178.625 176.000 -0.001 0.000 0.975 321 Q CA 1.428 57.225 55.803 -0.010 0.000 0.836 321 Q CB -1.261 27.471 28.738 -0.009 0.000 0.896 321 Q HN 0.236 nan 8.270 nan 0.000 0.428 322 V N 1.389 121.306 119.914 0.005 0.000 2.233 322 V HA -0.334 3.773 4.120 -0.022 0.000 0.252 322 V C 2.799 178.913 176.094 0.033 0.000 1.063 322 V CA 2.375 64.687 62.300 0.019 0.000 1.032 322 V CB -1.308 30.530 31.823 0.026 0.000 0.645 322 V HN 0.759 nan 8.190 nan 0.000 0.446 323 A N -0.715 122.122 122.820 0.028 0.000 2.067 323 A HA -0.166 4.141 4.320 -0.022 0.000 0.219 323 A C 2.105 179.693 177.584 0.007 0.000 1.158 323 A CA 1.727 53.780 52.037 0.026 0.000 0.661 323 A CB -0.364 18.627 19.000 -0.016 0.000 0.801 323 A HN 0.571 nan 8.150 nan 0.000 0.452 324 E N -0.504 119.694 120.200 -0.003 0.000 2.474 324 E HA 0.118 4.455 4.350 -0.022 0.000 0.195 324 E C 1.167 177.765 176.600 -0.004 0.000 1.039 324 E CA -0.037 56.356 56.400 -0.011 0.000 0.881 324 E CB -0.107 29.580 29.700 -0.022 0.000 0.970 324 E HN 0.408 nan 8.360 nan 0.000 0.486 325 I N 1.148 121.722 120.570 0.005 0.000 3.083 325 I HA -0.042 4.116 4.170 -0.022 0.000 0.273 325 I C 0.329 176.451 176.117 0.008 0.000 1.297 325 I CA 0.571 61.874 61.300 0.006 0.000 1.452 325 I CB -1.425 36.581 38.000 0.009 0.000 1.078 325 I HN 0.200 nan 8.210 nan 0.000 0.484 326 R N 0.820 121.327 120.500 0.012 0.000 1.880 326 R HA -0.103 4.224 4.340 -0.022 0.000 0.387 326 R C -2.831 173.480 176.300 0.020 0.000 1.166 326 R CA -0.153 55.954 56.100 0.012 0.000 0.844 326 R CB -1.950 28.353 30.300 0.005 0.000 2.694 326 R HN 0.009 nan 8.270 nan 0.000 0.489 327 P HA 0.206 nan 4.420 nan 0.000 0.258 327 P C 0.412 177.727 177.300 0.025 0.000 1.172 327 P CA 1.848 64.970 63.100 0.037 0.000 0.762 327 P CB 0.747 32.476 31.700 0.049 0.000 0.764 328 G N 1.374 110.187 108.800 0.022 0.000 2.797 328 G HA2 0.027 3.974 3.960 -0.022 0.000 0.192 328 G HA3 0.027 3.974 3.960 -0.022 0.000 0.192 328 G C -0.324 174.582 174.900 0.010 0.000 1.101 328 G CA -0.505 44.604 45.100 0.015 0.000 0.930 328 G HN 0.499 nan 8.290 nan 0.000 0.512 329 S N -1.353 114.352 115.700 0.009 0.000 2.599 329 S HA 0.627 5.085 4.470 -0.022 0.000 0.269 329 S C 0.347 174.949 174.600 0.004 0.000 1.135 329 S CA -0.042 58.161 58.200 0.006 0.000 1.027 329 S CB 1.322 64.525 63.200 0.005 0.000 1.129 329 S HN 1.888 nan 8.310 nan 0.000 0.458 330 V N 4.165 124.080 119.914 0.002 0.000 2.539 330 V HA 0.369 4.476 4.120 -0.022 0.000 0.300 330 V C 0.178 176.272 176.094 -0.001 0.000 1.019 330 V CA 0.799 63.099 62.300 0.000 0.000 1.160 330 V CB -0.078 31.744 31.823 -0.001 0.000 0.901 330 V HN 0.859 nan 8.190 nan 0.000 0.481 331 I N 7.295 127.864 120.570 -0.002 0.000 2.433 331 I HA 0.628 4.785 4.170 -0.022 0.000 0.292 331 I C -2.234 173.880 176.117 -0.005 0.000 1.001 331 I CA -2.626 58.672 61.300 -0.003 0.000 1.119 331 I CB 2.871 40.870 38.000 -0.003 0.000 1.289 331 I HN 0.572 nan 8.210 nan 0.000 0.438 332 P HA 0.080 nan 4.420 nan 0.000 0.284 332 P C -0.852 176.444 177.300 -0.007 0.000 1.343 332 P CA -0.035 63.062 63.100 -0.006 0.000 0.826 332 P CB 1.332 33.029 31.700 -0.005 0.000 0.956 333 V N 6.084 125.993 119.914 -0.008 0.000 2.328 333 V HA 0.184 4.291 4.120 -0.022 0.000 0.278 333 V C -0.253 175.836 176.094 -0.009 0.000 1.021 333 V CA -0.769 61.526 62.300 -0.009 0.000 0.838 333 V CB 1.545 33.361 31.823 -0.012 0.000 0.999 333 V HN 0.175 nan 8.190 nan 0.000 0.447 334 V N 7.838 127.747 119.914 -0.008 0.000 2.488 334 V HA 0.640 4.748 4.120 -0.022 0.000 0.277 334 V C 0.933 177.022 176.094 -0.008 0.000 1.046 334 V CA 1.083 63.378 62.300 -0.007 0.000 0.986 334 V CB 0.348 32.167 31.823 -0.006 0.000 0.989 334 V HN 1.778 nan 8.190 nan 0.000 0.475 345 Q N 1.240 121.035 119.800 -0.008 0.000 2.788 345 Q HA 0.673 5.000 4.340 -0.022 0.000 0.278 345 Q C -0.451 175.544 176.000 -0.008 0.000 1.126 345 Q CA 0.040 55.838 55.803 -0.007 0.000 1.017 345 Q CB 0.706 29.441 28.738 -0.005 0.000 1.219 345 Q HN 1.987 nan 8.270 nan 0.000 0.503 346 V N 1.602 121.510 119.914 -0.010 0.000 2.607 346 V HA 0.654 4.761 4.120 -0.022 0.000 0.289 346 V C 0.906 176.996 176.094 -0.006 0.000 1.053 346 V CA -0.070 62.223 62.300 -0.011 0.000 0.996 346 V CB 1.591 33.403 31.823 -0.017 0.000 0.995 346 V HN 0.808 nan 8.190 nan 0.000 0.476 347 T N 2.043 116.595 114.554 -0.004 0.000 2.756 347 T HA 0.656 4.993 4.350 -0.022 0.000 0.290 347 T C -0.363 174.341 174.700 0.007 0.000 0.985 347 T CA -0.611 61.490 62.100 0.002 0.000 0.955 347 T CB 0.497 69.367 68.868 0.004 0.000 0.930 347 T HN 0.236 nan 8.240 nan 0.000 0.451 348 I N 2.549 123.126 120.570 0.011 0.000 2.932 348 I HA 0.411 4.568 4.170 -0.022 0.000 0.295 348 I C 1.009 177.149 176.117 0.038 0.000 1.227 348 I CA 1.191 62.505 61.300 0.023 0.000 1.429 348 I CB -0.247 37.770 38.000 0.028 0.000 1.339 348 I HN 0.953 nan 8.210 nan 0.000 0.589 349 Q N 3.361 123.198 119.800 0.062 0.000 2.458 349 Q HA 0.790 5.117 4.340 -0.022 0.000 0.282 349 Q C -0.254 175.827 176.000 0.135 0.000 1.106 349 Q CA -0.477 55.377 55.803 0.085 0.000 0.814 349 Q CB 0.778 29.570 28.738 0.091 0.000 1.425 349 Q HN 0.844 nan 8.270 nan 0.000 0.437 350 E N 0.139 120.410 120.200 0.118 0.000 2.313 350 E HA 0.524 4.861 4.350 -0.022 0.000 0.276 350 E C -0.555 176.137 176.600 0.152 0.000 1.031 350 E CA -0.709 55.769 56.400 0.131 0.000 0.857 350 E CB 0.374 30.118 29.700 0.073 0.000 1.040 350 E HN 0.689 nan 8.360 nan 0.000 0.408 351 Y N 2.357 122.675 120.300 0.030 0.000 2.861 351 Y HA 0.162 4.700 4.550 -0.021 0.000 0.344 351 Y C -1.351 174.362 175.900 -0.311 0.000 1.272 351 Y CA -0.337 57.670 58.100 -0.155 0.000 1.502 351 Y CB 0.098 38.506 38.460 -0.087 0.000 1.333 351 Y HN 0.530 nan 8.280 nan 0.000 0.634 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 62.849 63.100 -0.417 0.000 0.800 352 P CB 0.000 31.390 31.700 -0.516 0.000 0.726