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 3n74_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSLEGKVALI TGAGSGFGEG MAKRFAKGGA KVVIVDRDKA GAERVAGEIG DATA SEQUENCE DAALAVAADI SKEADVDAAV EAALSKFGKV DILVNNAGIG HKPQNAELVE DATA SEQUENCE PEEFDRIVGV NVRGVYLMTS KLIPHFKENG AKGQECVILN VASTGAGRPR DATA SEQUENCE PNLAWYNATK GWVVSVTKAL AIELAPAKIR VVALNPVXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXIPMGRLLK PDDLAEAAAF LCSPQASMIT GVALDVDGGR DATA SEQUENCE SI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.275 176.300 -0.042 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.026 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 S N 0.851 116.523 115.700 -0.047 0.000 2.402 2 S HA 0.042 4.513 4.470 0.001 0.000 0.233 2 S C 1.420 175.957 174.600 -0.105 0.000 1.030 2 S CA 1.925 60.085 58.200 -0.067 0.000 1.003 2 S CB -0.266 62.898 63.200 -0.060 0.000 0.813 2 S HN 0.783 nan 8.310 nan 0.000 0.477 3 L N 0.836 121.984 121.223 -0.124 0.000 2.769 3 L HA 0.298 4.639 4.340 0.001 0.000 0.240 3 L C 0.525 177.325 176.870 -0.116 0.000 1.163 3 L CA -0.225 54.517 54.840 -0.163 0.000 0.962 3 L CB -0.092 41.813 42.059 -0.257 0.000 1.258 3 L HN 0.203 nan 8.230 nan 0.000 0.513 4 E N 1.201 121.351 120.200 -0.082 0.000 2.652 4 E HA 0.064 4.415 4.350 0.001 0.000 0.255 4 E C 1.306 177.868 176.600 -0.064 0.000 0.952 4 E CA 1.037 57.400 56.400 -0.062 0.000 0.947 4 E CB 0.298 29.972 29.700 -0.044 0.000 0.912 4 E HN 0.360 nan 8.360 nan 0.000 0.489 5 G N 3.721 112.484 108.800 -0.061 0.000 2.199 5 G HA2 -0.234 3.726 3.960 0.001 0.000 0.254 5 G HA3 -0.234 3.726 3.960 0.001 0.000 0.254 5 G C -0.101 174.762 174.900 -0.063 0.000 0.982 5 G CA 0.366 45.434 45.100 -0.053 0.000 0.632 5 G HN 0.483 nan 8.290 nan 0.000 0.529 6 K N 0.295 120.642 120.400 -0.087 0.000 2.098 6 K HA 0.702 5.023 4.320 0.001 0.000 0.261 6 K C 0.050 176.588 176.600 -0.104 0.000 0.987 6 K CA -0.630 55.604 56.287 -0.088 0.000 0.916 6 K CB 2.205 34.635 32.500 -0.116 0.000 1.039 6 K HN 0.217 nan 8.250 nan 0.000 0.455 7 V N 1.292 121.168 119.914 -0.063 0.000 2.409 7 V HA 0.521 4.641 4.120 0.001 0.000 0.291 7 V C -0.331 175.784 176.094 0.036 0.000 1.020 7 V CA -1.118 61.133 62.300 -0.081 0.000 0.848 7 V CB 1.434 33.225 31.823 -0.055 0.000 0.990 7 V HN 0.814 nan 8.190 nan 0.000 0.430 8 A N 5.349 128.207 122.820 0.062 0.000 2.303 8 A HA 0.831 5.152 4.320 0.001 0.000 0.320 8 A C -0.866 176.811 177.584 0.155 0.000 1.192 8 A CA -0.514 51.624 52.037 0.168 0.000 0.821 8 A CB 1.108 20.313 19.000 0.341 0.000 1.188 8 A HN 0.922 nan 8.150 nan 0.000 0.492 9 L N 3.783 125.107 121.223 0.169 0.000 2.275 9 L HA 0.688 5.029 4.340 0.001 0.000 0.288 9 L C -1.189 175.746 176.870 0.108 0.000 1.046 9 L CA -0.523 54.397 54.840 0.133 0.000 0.805 9 L CB 0.609 42.742 42.059 0.123 0.000 1.193 9 L HN 0.630 nan 8.230 nan 0.000 0.426 10 I N 4.447 125.058 120.570 0.068 0.000 2.410 10 I HA 0.277 4.448 4.170 0.001 0.000 0.286 10 I C 0.279 176.415 176.117 0.030 0.000 1.009 10 I CA -0.517 60.800 61.300 0.029 0.000 1.111 10 I CB 1.983 39.962 38.000 -0.037 0.000 1.262 10 I HN 0.585 nan 8.210 nan 0.000 0.443 11 T N 1.458 116.034 114.554 0.037 0.000 2.904 11 T HA 0.478 4.829 4.350 0.001 0.000 0.290 11 T C 1.124 175.844 174.700 0.033 0.000 1.018 11 T CA 0.171 62.292 62.100 0.036 0.000 1.075 11 T CB 1.532 70.425 68.868 0.042 0.000 0.986 11 T HN 1.063 nan 8.240 nan 0.000 0.523 12 G N 0.808 109.626 108.800 0.030 0.000 2.225 12 G HA2 -0.098 3.863 3.960 0.001 0.000 0.267 12 G HA3 -0.098 3.863 3.960 0.001 0.000 0.267 12 G C 0.700 175.614 174.900 0.024 0.000 1.024 12 G CA 0.086 45.204 45.100 0.031 0.000 0.784 12 G HN 1.580 nan 8.290 nan 0.000 0.507 13 A N -0.313 122.517 122.820 0.016 0.000 2.302 13 A HA 0.591 4.912 4.320 0.001 0.000 0.219 13 A C 2.188 179.776 177.584 0.006 0.000 1.243 13 A CA 1.530 53.570 52.037 0.006 0.000 0.856 13 A CB -0.084 18.916 19.000 -0.001 0.000 0.893 13 A HN 1.400 nan 8.150 nan 0.000 0.491 14 G N -0.423 108.381 108.800 0.006 0.000 2.813 14 G HA2 0.321 4.282 3.960 0.001 0.000 0.209 14 G HA3 0.321 4.282 3.960 0.001 0.000 0.209 14 G C 0.520 175.416 174.900 -0.006 0.000 1.150 14 G CA 0.922 46.024 45.100 0.002 0.000 0.785 14 G HN 0.946 nan 8.290 nan 0.000 0.535 15 S N -2.845 112.849 115.700 -0.010 0.000 2.636 15 S HA 0.694 5.165 4.470 0.001 0.000 0.268 15 S C 0.446 175.024 174.600 -0.036 0.000 1.159 15 S CA 0.284 58.468 58.200 -0.026 0.000 0.815 15 S CB 1.370 64.549 63.200 -0.036 0.000 1.130 15 S HN 1.684 nan 8.310 nan 0.000 0.471 16 G N 1.001 109.756 108.800 -0.075 0.000 2.574 16 G HA2 -0.273 3.688 3.960 0.001 0.000 0.286 16 G HA3 -0.273 3.688 3.960 0.001 0.000 0.286 16 G C 0.362 175.216 174.900 -0.077 0.000 1.212 16 G CA 0.674 45.676 45.100 -0.163 0.000 0.979 16 G HN 1.037 nan 8.290 nan 0.000 0.557 17 F N 2.060 122.001 119.950 -0.015 0.000 2.095 17 F HA 0.011 4.539 4.527 0.001 0.000 0.298 17 F C 3.071 178.839 175.800 -0.054 0.000 1.104 17 F CA 2.243 60.227 58.000 -0.025 0.000 1.232 17 F CB -1.270 37.723 39.000 -0.012 0.000 0.987 17 F HN 0.611 nan 8.300 nan 0.000 0.475 18 G N -0.690 108.196 108.800 0.144 0.000 2.446 18 G HA2 -0.321 3.640 3.960 0.001 0.000 0.217 18 G HA3 -0.321 3.640 3.960 0.001 0.000 0.217 18 G C 1.600 176.492 174.900 -0.013 0.000 1.168 18 G CA 1.005 46.127 45.100 0.037 0.000 0.771 18 G HN 0.448 nan 8.290 nan 0.000 0.551 19 E N 0.387 120.589 120.200 0.004 0.000 2.051 19 E HA -0.032 4.319 4.350 0.001 0.000 0.192 19 E C 2.646 179.241 176.600 -0.009 0.000 0.991 19 E CA 1.178 57.574 56.400 -0.007 0.000 0.799 19 E CB -0.670 29.028 29.700 -0.004 0.000 0.748 19 E HN 0.293 nan 8.360 nan 0.000 0.449 20 G N 1.068 109.879 108.800 0.018 0.000 2.446 20 G HA2 -0.291 3.670 3.960 0.001 0.000 0.217 20 G HA3 -0.291 3.670 3.960 0.001 0.000 0.217 20 G C 1.615 176.500 174.900 -0.026 0.000 1.168 20 G CA 1.179 46.296 45.100 0.029 0.000 0.771 20 G HN 0.225 nan 8.290 nan 0.000 0.551 21 M N 0.674 120.208 119.600 -0.110 0.000 2.117 21 M HA 0.006 4.487 4.480 0.001 0.000 0.262 21 M C 3.082 179.117 176.300 -0.443 0.000 1.065 21 M CA 1.333 56.411 55.300 -0.369 0.000 1.114 21 M CB -0.252 32.019 32.600 -0.548 0.000 1.361 21 M HN 0.323 nan 8.290 nan 0.000 0.408 22 A N 0.830 123.499 122.820 -0.252 0.000 1.883 22 A HA -0.221 4.100 4.320 0.001 0.000 0.217 22 A C 2.101 179.683 177.584 -0.004 0.000 1.186 22 A CA 2.008 53.973 52.037 -0.120 0.000 0.624 22 A CB -0.608 18.363 19.000 -0.049 0.000 0.822 22 A HN 0.453 nan 8.150 nan 0.000 0.444 23 K N -1.152 119.251 120.400 0.005 0.000 2.057 23 K HA -0.159 4.162 4.320 0.001 0.000 0.207 23 K C 2.348 178.999 176.600 0.084 0.000 1.049 23 K CA 1.494 57.807 56.287 0.044 0.000 0.931 23 K CB -0.166 32.354 32.500 0.033 0.000 0.714 23 K HN 0.334 nan 8.250 nan 0.000 0.440 24 R N 0.865 121.425 120.500 0.100 0.000 2.081 24 R HA -0.111 4.230 4.340 0.001 0.000 0.235 24 R C 1.904 178.383 176.300 0.297 0.000 1.131 24 R CA 1.495 57.700 56.100 0.175 0.000 0.960 24 R CB -0.624 29.788 30.300 0.186 0.000 0.856 24 R HN 0.051 nan 8.270 nan 0.000 0.436 25 F N 0.473 120.430 119.950 0.011 0.000 2.102 25 F HA 0.022 4.550 4.527 0.001 0.000 0.298 25 F C 2.390 178.182 175.800 -0.014 0.000 1.105 25 F CA 1.050 59.048 58.000 -0.004 0.000 1.239 25 F CB -1.313 37.683 39.000 -0.006 0.000 0.991 25 F HN 0.212 nan 8.300 nan 0.000 0.474 26 A N 0.162 123.099 122.820 0.195 0.000 1.933 26 A HA -0.206 4.115 4.320 0.001 0.000 0.218 26 A C 2.388 180.009 177.584 0.062 0.000 1.175 26 A CA 2.637 54.727 52.037 0.089 0.000 0.628 26 A CB -1.215 17.827 19.000 0.070 0.000 0.814 26 A HN 0.337 nan 8.150 nan 0.000 0.444 27 K N -0.770 119.676 120.400 0.076 0.000 2.209 27 K HA 0.048 4.369 4.320 0.001 0.000 0.204 27 K C 1.950 178.572 176.600 0.036 0.000 1.048 27 K CA 1.596 57.914 56.287 0.053 0.000 0.940 27 K CB -1.499 31.036 32.500 0.058 0.000 0.729 27 K HN 0.738 nan 8.250 nan 0.000 0.451 28 G N -1.015 107.807 108.800 0.036 0.000 3.026 28 G HA2 0.368 4.329 3.960 0.001 0.000 0.208 28 G HA3 0.368 4.329 3.960 0.001 0.000 0.208 28 G C 1.269 176.151 174.900 -0.030 0.000 1.169 28 G CA 0.650 45.746 45.100 -0.007 0.000 0.788 28 G HN 1.468 nan 8.290 nan 0.000 0.533 29 G N -1.455 107.336 108.800 -0.015 0.000 2.175 29 G HA2 0.099 4.060 3.960 0.001 0.000 0.244 29 G HA3 0.099 4.060 3.960 0.001 0.000 0.244 29 G C 0.561 175.430 174.900 -0.052 0.000 0.982 29 G CA 0.208 45.290 45.100 -0.029 0.000 0.641 29 G HN 1.312 nan 8.290 nan 0.000 0.527 30 A N 0.176 122.964 122.820 -0.052 0.000 2.351 30 A HA 0.640 4.961 4.320 0.001 0.000 0.257 30 A C 0.619 178.137 177.584 -0.109 0.000 1.087 30 A CA -0.017 51.972 52.037 -0.080 0.000 0.798 30 A CB 0.511 19.480 19.000 -0.052 0.000 1.033 30 A HN 0.206 nan 8.150 nan 0.000 0.488 31 K N 0.688 120.941 120.400 -0.244 0.000 2.218 31 K HA 0.460 4.781 4.320 0.001 0.000 0.276 31 K C -0.316 176.088 176.600 -0.326 0.000 1.022 31 K CA -0.235 55.767 56.287 -0.476 0.000 0.946 31 K CB 1.199 32.976 32.500 -1.205 0.000 1.000 31 K HN 0.751 nan 8.250 nan 0.000 0.468 32 V N -1.119 118.693 119.914 -0.170 0.000 2.638 32 V HA 0.501 4.622 4.120 0.001 0.000 0.306 32 V C -0.373 175.814 176.094 0.154 0.000 1.052 32 V CA -1.106 61.209 62.300 0.025 0.000 0.885 32 V CB 1.924 33.789 31.823 0.071 0.000 0.999 32 V HN 0.306 nan 8.190 nan 0.000 0.424 33 V N 5.910 125.926 119.914 0.170 0.000 2.333 33 V HA 0.424 4.545 4.120 0.001 0.000 0.274 33 V C 0.008 176.169 176.094 0.110 0.000 1.028 33 V CA -0.407 62.010 62.300 0.195 0.000 0.851 33 V CB 1.180 33.121 31.823 0.197 0.000 1.000 33 V HN 0.744 nan 8.190 nan 0.000 0.456 34 I N 6.395 127.020 120.570 0.092 0.000 2.278 34 I HA 0.247 4.418 4.170 0.001 0.000 0.296 34 I C 0.103 176.245 176.117 0.042 0.000 1.121 34 I CA 0.020 61.353 61.300 0.055 0.000 1.267 34 I CB 0.770 38.799 38.000 0.048 0.000 1.447 34 I HN 0.241 nan 8.210 nan 0.000 0.509 35 V N 6.160 126.096 119.914 0.036 0.000 2.427 35 V HA 0.541 4.662 4.120 0.001 0.000 0.286 35 V C -0.021 176.086 176.094 0.021 0.000 1.034 35 V CA -0.389 61.927 62.300 0.027 0.000 0.893 35 V CB 2.237 34.077 31.823 0.028 0.000 0.982 35 V HN 0.647 nan 8.190 nan 0.000 0.452 36 D N 2.328 122.738 120.400 0.016 0.000 2.706 36 D HA 0.231 4.871 4.640 0.001 0.000 0.225 36 D C 0.580 176.885 176.300 0.009 0.000 1.241 36 D CA -0.677 53.331 54.000 0.013 0.000 0.784 36 D CB 2.430 43.237 40.800 0.011 0.000 1.521 36 D HN 0.406 nan 8.370 nan 0.000 0.461 37 R N 1.244 121.749 120.500 0.008 0.000 2.127 37 R HA -0.147 4.194 4.340 0.001 0.000 0.238 37 R C 0.255 176.556 176.300 0.003 0.000 1.134 37 R CA 1.178 57.280 56.100 0.005 0.000 0.975 37 R CB 0.045 30.348 30.300 0.005 0.000 0.865 37 R HN 0.250 nan 8.270 nan 0.000 0.447 38 D N 0.578 120.980 120.400 0.003 0.000 2.422 38 D HA 0.000 4.641 4.640 0.001 0.000 0.227 38 D C 0.482 176.783 176.300 0.002 0.000 1.190 38 D CA 0.079 54.079 54.000 0.001 0.000 0.905 38 D CB 0.994 41.794 40.800 -0.001 0.000 1.034 38 D HN 0.148 nan 8.370 nan 0.000 0.507 39 K N 3.101 123.502 120.400 0.001 0.000 2.032 39 K HA -0.205 4.116 4.320 0.001 0.000 0.209 39 K C 1.640 178.241 176.600 0.002 0.000 1.048 39 K CA 1.372 57.660 56.287 0.001 0.000 0.927 39 K CB -0.010 32.490 32.500 -0.001 0.000 0.712 39 K HN 0.418 nan 8.250 nan 0.000 0.441 40 A N 0.443 123.263 122.820 0.001 0.000 1.969 40 A HA -0.041 4.280 4.320 0.001 0.000 0.218 40 A C 2.260 179.845 177.584 0.002 0.000 1.169 40 A CA 1.744 53.781 52.037 0.001 0.000 0.635 40 A CB -0.832 18.168 19.000 -0.001 0.000 0.810 40 A HN 0.575 nan 8.150 nan 0.000 0.445 41 G N -0.772 108.029 108.800 0.001 0.000 2.408 41 G HA2 0.137 4.098 3.960 0.001 0.000 0.215 41 G HA3 0.137 4.098 3.960 0.001 0.000 0.215 41 G C 1.701 176.604 174.900 0.005 0.000 1.156 41 G CA 1.086 46.186 45.100 0.001 0.000 0.793 41 G HN 0.699 nan 8.290 nan 0.000 0.535 42 A N 1.147 123.972 122.820 0.007 0.000 1.902 42 A HA -0.022 4.299 4.320 0.001 0.000 0.217 42 A C 2.132 179.726 177.584 0.015 0.000 1.181 42 A CA 1.895 53.940 52.037 0.013 0.000 0.623 42 A CB -0.394 18.614 19.000 0.013 0.000 0.818 42 A HN 0.435 nan 8.150 nan 0.000 0.443 43 E N -0.798 119.409 120.200 0.011 0.000 2.077 43 E HA -0.215 4.136 4.350 0.001 0.000 0.193 43 E C 2.299 178.907 176.600 0.013 0.000 0.989 43 E CA 1.119 57.526 56.400 0.012 0.000 0.800 43 E CB -0.212 29.492 29.700 0.007 0.000 0.746 43 E HN 0.612 nan 8.360 nan 0.000 0.452 44 R N 0.919 121.425 120.500 0.010 0.000 2.094 44 R HA -0.176 4.165 4.340 0.001 0.000 0.239 44 R C 2.254 178.562 176.300 0.013 0.000 1.137 44 R CA 1.633 57.738 56.100 0.009 0.000 0.943 44 R CB -0.243 30.060 30.300 0.005 0.000 0.850 44 R HN 0.037 nan 8.270 nan 0.000 0.433 45 V N 0.936 120.858 119.914 0.014 0.000 2.307 45 V HA -0.172 3.949 4.120 0.001 0.000 0.245 45 V C 2.523 178.634 176.094 0.028 0.000 1.045 45 V CA 1.781 64.092 62.300 0.018 0.000 1.024 45 V CB -0.741 31.090 31.823 0.014 0.000 0.651 45 V HN 0.572 nan 8.190 nan 0.000 0.449 46 A N 0.724 123.564 122.820 0.033 0.000 1.883 46 A HA -0.159 4.162 4.320 0.001 0.000 0.217 46 A C 2.422 180.031 177.584 0.041 0.000 1.186 46 A CA 2.175 54.240 52.037 0.046 0.000 0.624 46 A CB -1.323 17.704 19.000 0.046 0.000 0.822 46 A HN 0.536 nan 8.150 nan 0.000 0.444 47 G N -0.714 108.104 108.800 0.030 0.000 2.422 47 G HA2 -0.198 3.763 3.960 0.001 0.000 0.218 47 G HA3 -0.198 3.763 3.960 0.001 0.000 0.218 47 G C 1.417 176.332 174.900 0.026 0.000 1.146 47 G CA 0.994 46.109 45.100 0.026 0.000 0.769 47 G HN 0.670 nan 8.290 nan 0.000 0.547 48 E N -0.233 119.981 120.200 0.024 0.000 2.208 48 E HA 0.023 4.374 4.350 0.001 0.000 0.193 48 E C 2.399 179.016 176.600 0.029 0.000 0.988 48 E CA 0.312 56.726 56.400 0.023 0.000 0.828 48 E CB -0.029 29.682 29.700 0.019 0.000 0.763 48 E HN 0.498 nan 8.360 nan 0.000 0.478 49 I N -0.186 120.405 120.570 0.036 0.000 2.277 49 I HA 0.006 4.177 4.170 0.001 0.000 0.243 49 I C 1.405 177.549 176.117 0.045 0.000 1.094 49 I CA 0.807 62.133 61.300 0.042 0.000 1.393 49 I CB -0.097 37.933 38.000 0.050 0.000 1.078 49 I HN 0.206 nan 8.210 nan 0.000 0.417 50 G N 0.677 109.507 108.800 0.050 0.000 2.378 50 G HA2 -0.212 3.749 3.960 0.001 0.000 0.198 50 G HA3 -0.212 3.749 3.960 0.001 0.000 0.198 50 G C -0.062 174.881 174.900 0.072 0.000 1.223 50 G CA 0.001 45.132 45.100 0.052 0.000 1.088 50 G HN 0.093 nan 8.290 nan 0.000 0.530 51 D N 0.462 120.905 120.400 0.072 0.000 2.239 51 D HA -0.056 4.584 4.640 0.001 0.000 0.202 51 D C 2.557 178.953 176.300 0.160 0.000 0.993 51 D CA 1.997 56.055 54.000 0.097 0.000 0.874 51 D CB -0.456 40.391 40.800 0.079 0.000 0.922 51 D HN 0.923 nan 8.370 nan 0.000 0.464 52 A N -0.046 122.852 122.820 0.129 0.000 2.206 52 A HA 0.341 4.661 4.320 0.001 0.000 0.211 52 A C 1.103 178.798 177.584 0.185 0.000 1.158 52 A CA 0.725 52.833 52.037 0.119 0.000 0.761 52 A CB 0.063 19.081 19.000 0.030 0.000 0.801 52 A HN 0.200 nan 8.150 nan 0.000 0.473 53 A N -0.595 122.361 122.820 0.227 0.000 2.350 53 A HA 0.686 5.007 4.320 0.001 0.000 0.324 53 A C -0.979 176.756 177.584 0.252 0.000 1.118 53 A CA -0.517 51.657 52.037 0.228 0.000 0.783 53 A CB 0.979 20.053 19.000 0.123 0.000 1.236 53 A HN 0.735 nan 8.150 nan 0.000 0.457 54 L N 2.129 123.505 121.223 0.255 0.000 2.349 54 L HA 0.757 5.098 4.340 0.001 0.000 0.278 54 L C 0.244 177.162 176.870 0.080 0.000 0.996 54 L CA -0.160 54.745 54.840 0.109 0.000 0.825 54 L CB 1.435 43.503 42.059 0.015 0.000 1.243 54 L HN 0.902 nan 8.230 nan 0.000 0.412 55 A N 4.774 127.619 122.820 0.042 0.000 2.450 55 A HA 0.621 4.942 4.320 0.001 0.000 0.255 55 A C -0.709 176.885 177.584 0.016 0.000 1.096 55 A CA -0.196 51.859 52.037 0.030 0.000 0.778 55 A CB 0.286 19.297 19.000 0.019 0.000 1.031 55 A HN 0.634 nan 8.150 nan 0.000 0.494 56 V N 2.346 122.271 119.914 0.019 0.000 2.524 56 V HA 0.536 4.657 4.120 0.001 0.000 0.297 56 V C 0.382 176.480 176.094 0.007 0.000 1.035 56 V CA -0.358 61.947 62.300 0.008 0.000 0.867 56 V CB 1.328 33.157 31.823 0.010 0.000 1.004 56 V HN 1.225 nan 8.190 nan 0.000 0.426 57 A N 3.932 126.753 122.820 0.001 0.000 2.366 57 A HA 0.916 5.237 4.320 0.001 0.000 0.272 57 A C 0.271 177.855 177.584 -0.001 0.000 1.135 57 A CA 0.344 52.381 52.037 0.001 0.000 0.804 57 A CB 0.684 19.683 19.000 -0.001 0.000 1.064 57 A HN 1.755 nan 8.150 nan 0.000 0.499 58 A N 2.314 125.134 122.820 0.001 0.000 2.555 58 A HA 0.550 4.871 4.320 0.001 0.000 0.297 58 A C -1.390 176.194 177.584 0.001 0.000 1.060 58 A CA -0.559 51.478 52.037 -0.001 0.000 0.710 58 A CB 1.163 20.162 19.000 -0.002 0.000 1.282 58 A HN 0.736 nan 8.150 nan 0.000 0.399 59 D N 2.831 123.230 120.400 -0.001 0.000 2.441 59 D HA 0.261 4.901 4.640 0.001 0.000 0.221 59 D C 1.307 177.606 176.300 -0.001 0.000 1.156 59 D CA -0.398 53.602 54.000 -0.000 0.000 0.896 59 D CB 0.333 41.132 40.800 -0.002 0.000 1.028 59 D HN 0.544 nan 8.370 nan 0.000 0.509 60 I N 1.129 121.700 120.570 0.002 0.000 3.241 60 I HA -0.107 4.064 4.170 0.001 0.000 0.280 60 I C 1.393 177.511 176.117 0.002 0.000 1.320 60 I CA 0.554 61.855 61.300 0.001 0.000 1.413 60 I CB -0.288 37.717 38.000 0.008 0.000 1.060 60 I HN 0.178 nan 8.210 nan 0.000 0.500 61 S N 0.155 115.855 115.700 -0.000 0.000 2.527 61 S HA 0.126 4.596 4.470 0.001 0.000 0.222 61 S C 0.739 175.344 174.600 0.007 0.000 0.985 61 S CA -0.108 58.092 58.200 -0.000 0.000 0.921 61 S CB -0.199 62.993 63.200 -0.013 0.000 0.772 61 S HN 0.337 nan 8.310 nan 0.000 0.529 62 K N 1.805 122.208 120.400 0.004 0.000 2.235 62 K HA 0.344 4.665 4.320 0.001 0.000 0.266 62 K C 0.560 177.160 176.600 0.001 0.000 0.980 62 K CA -0.360 55.929 56.287 0.005 0.000 0.849 62 K CB 1.768 34.268 32.500 -0.000 0.000 1.098 62 K HN 0.252 nan 8.250 nan 0.000 0.445 63 E N 2.607 122.811 120.200 0.006 0.000 2.085 63 E HA -0.239 4.112 4.350 0.001 0.000 0.194 63 E C 1.517 178.109 176.600 -0.014 0.000 0.994 63 E CA 1.618 58.015 56.400 -0.005 0.000 0.801 63 E CB 0.194 29.898 29.700 0.008 0.000 0.743 63 E HN 0.686 nan 8.360 nan 0.000 0.453 64 A N 1.256 124.071 122.820 -0.009 0.000 1.908 64 A HA -0.248 4.072 4.320 0.001 0.000 0.218 64 A C 1.740 179.314 177.584 -0.016 0.000 1.181 64 A CA 2.111 54.141 52.037 -0.012 0.000 0.627 64 A CB -0.601 18.395 19.000 -0.008 0.000 0.818 64 A HN 0.271 nan 8.150 nan 0.000 0.445 65 D N -0.397 119.995 120.400 -0.014 0.000 2.117 65 D HA -0.088 4.553 4.640 0.001 0.000 0.197 65 D C 2.012 178.300 176.300 -0.020 0.000 0.987 65 D CA 1.345 55.336 54.000 -0.014 0.000 0.829 65 D CB -0.487 40.307 40.800 -0.009 0.000 0.961 65 D HN 0.219 nan 8.370 nan 0.000 0.460 66 V N 1.472 121.371 119.914 -0.025 0.000 2.287 66 V HA -0.240 3.880 4.120 0.001 0.000 0.248 66 V C 1.857 177.923 176.094 -0.047 0.000 1.053 66 V CA 1.876 64.153 62.300 -0.037 0.000 1.027 66 V CB -0.457 31.336 31.823 -0.050 0.000 0.646 66 V HN 0.137 nan 8.190 nan 0.000 0.447 67 D N 0.435 120.808 120.400 -0.045 0.000 2.097 67 D HA -0.138 4.503 4.640 0.001 0.000 0.195 67 D C 2.251 178.524 176.300 -0.045 0.000 0.989 67 D CA 1.755 55.726 54.000 -0.049 0.000 0.827 67 D CB -0.365 40.411 40.800 -0.039 0.000 0.966 67 D HN 0.448 nan 8.370 nan 0.000 0.456 68 A N 1.115 123.913 122.820 -0.035 0.000 1.933 68 A HA -0.070 4.251 4.320 0.001 0.000 0.218 68 A C 2.319 179.882 177.584 -0.035 0.000 1.175 68 A CA 2.258 54.275 52.037 -0.033 0.000 0.628 68 A CB -0.616 18.369 19.000 -0.025 0.000 0.814 68 A HN 0.249 nan 8.150 nan 0.000 0.444 69 A N -0.620 122.181 122.820 -0.032 0.000 1.873 69 A HA 0.026 4.347 4.320 0.001 0.000 0.215 69 A C 2.230 179.792 177.584 -0.036 0.000 1.186 69 A CA 1.711 53.732 52.037 -0.026 0.000 0.616 69 A CB -0.937 18.053 19.000 -0.017 0.000 0.823 69 A HN 0.378 nan 8.150 nan 0.000 0.442 70 V N 0.066 119.947 119.914 -0.055 0.000 2.295 70 V HA -0.223 3.898 4.120 0.001 0.000 0.246 70 V C 2.617 178.657 176.094 -0.090 0.000 1.049 70 V CA 2.416 64.665 62.300 -0.085 0.000 1.024 70 V CB -0.671 31.084 31.823 -0.114 0.000 0.648 70 V HN 0.664 nan 8.190 nan 0.000 0.447 71 E N 0.380 120.536 120.200 -0.074 0.000 2.208 71 E HA -0.086 4.265 4.350 0.001 0.000 0.193 71 E C 2.088 178.649 176.600 -0.065 0.000 0.988 71 E CA 1.286 57.644 56.400 -0.070 0.000 0.828 71 E CB -0.379 29.287 29.700 -0.056 0.000 0.763 71 E HN 0.523 nan 8.360 nan 0.000 0.478 72 A N 0.773 123.559 122.820 -0.058 0.000 1.898 72 A HA -0.009 4.311 4.320 0.001 0.000 0.216 72 A C 2.437 179.976 177.584 -0.075 0.000 1.181 72 A CA 1.873 53.871 52.037 -0.065 0.000 0.620 72 A CB -1.025 17.944 19.000 -0.052 0.000 0.819 72 A HN 0.348 nan 8.150 nan 0.000 0.442 73 A N 0.037 122.834 122.820 -0.038 0.000 1.873 73 A HA -0.164 4.156 4.320 0.001 0.000 0.218 73 A C 2.191 179.777 177.584 0.003 0.000 1.193 73 A CA 1.790 53.838 52.037 0.017 0.000 0.629 73 A CB -0.791 18.233 19.000 0.040 0.000 0.826 73 A HN 0.491 nan 8.150 nan 0.000 0.447 74 L N -0.948 120.241 121.223 -0.057 0.000 2.093 74 L HA -0.139 4.202 4.340 0.001 0.000 0.208 74 L C 2.903 179.748 176.870 -0.042 0.000 1.085 74 L CA 1.371 56.172 54.840 -0.066 0.000 0.755 74 L CB -0.529 41.450 42.059 -0.134 0.000 0.904 74 L HN 0.507 nan 8.230 nan 0.000 0.435 75 S N 0.234 115.894 115.700 -0.067 0.000 2.353 75 S HA -0.257 4.214 4.470 0.001 0.000 0.222 75 S C 2.061 176.594 174.600 -0.112 0.000 1.035 75 S CA 2.023 60.179 58.200 -0.074 0.000 1.025 75 S CB -0.032 63.121 63.200 -0.078 0.000 0.902 75 S HN 0.269 nan 8.310 nan 0.000 0.440 76 K N -0.032 120.245 120.400 -0.205 0.000 2.062 76 K HA 0.108 4.429 4.320 0.001 0.000 0.205 76 K C 1.273 177.625 176.600 -0.412 0.000 1.051 76 K CA 1.675 57.716 56.287 -0.410 0.000 0.941 76 K CB -0.369 31.695 32.500 -0.726 0.000 0.719 76 K HN 0.536 nan 8.250 nan 0.000 0.440 77 F N -1.553 118.401 119.950 0.007 0.000 2.682 77 F HA 0.281 4.808 4.527 0.001 0.000 0.308 77 F C 1.411 177.228 175.800 0.028 0.000 1.093 77 F CA -0.064 57.949 58.000 0.020 0.000 1.244 77 F CB 1.305 40.322 39.000 0.029 0.000 1.052 77 F HN 0.281 nan 8.300 nan 0.000 0.573 78 G N 1.508 110.400 108.800 0.153 0.000 2.377 78 G HA2 -0.328 3.633 3.960 0.001 0.000 0.250 78 G HA3 -0.328 3.633 3.960 0.001 0.000 0.250 78 G C 0.303 175.296 174.900 0.155 0.000 1.039 78 G CA 0.842 46.016 45.100 0.123 0.000 0.625 78 G HN 0.451 nan 8.290 nan 0.000 0.526 79 K N -1.718 118.798 120.400 0.193 0.000 2.615 79 K HA 0.733 5.054 4.320 0.001 0.000 0.291 79 K C -1.625 175.130 176.600 0.259 0.000 1.017 79 K CA -0.881 55.580 56.287 0.290 0.000 0.882 79 K CB 2.020 34.724 32.500 0.341 0.000 1.522 79 K HN 0.499 nan 8.250 nan 0.000 0.412 80 V N 1.269 121.424 119.914 0.401 0.000 2.638 80 V HA 0.233 4.354 4.120 0.001 0.000 0.306 80 V C -0.550 175.866 176.094 0.538 0.000 1.052 80 V CA -0.559 61.958 62.300 0.362 0.000 0.885 80 V CB 1.734 33.721 31.823 0.273 0.000 0.999 80 V HN 0.953 nan 8.190 nan 0.000 0.424 81 D N 3.005 123.567 120.400 0.270 0.000 2.422 81 D HA 0.305 4.946 4.640 0.001 0.000 0.218 81 D C 0.136 176.327 176.300 -0.181 0.000 1.047 81 D CA 0.812 54.829 54.000 0.028 0.000 0.885 81 D CB 1.680 42.459 40.800 -0.035 0.000 1.035 81 D HN 0.374 nan 8.370 nan 0.000 0.502 82 I N 1.762 122.348 120.570 0.026 0.000 2.466 82 I HA 0.204 4.375 4.170 0.001 0.000 0.289 82 I C -1.253 175.001 176.117 0.229 0.000 1.026 82 I CA -0.934 60.381 61.300 0.025 0.000 1.078 82 I CB 2.828 40.860 38.000 0.052 0.000 1.249 82 I HN -0.197 nan 8.210 nan 0.000 0.429 83 L N 8.442 129.822 121.223 0.263 0.000 2.305 83 L HA 0.619 4.960 4.340 0.001 0.000 0.284 83 L C -1.000 175.980 176.870 0.183 0.000 1.013 83 L CA -0.378 54.635 54.840 0.287 0.000 0.819 83 L CB 1.644 43.942 42.059 0.398 0.000 1.227 83 L HN 0.324 nan 8.230 nan 0.000 0.417 84 V N 5.431 125.431 119.914 0.144 0.000 2.313 84 V HA 0.414 4.535 4.120 0.001 0.000 0.278 84 V C -0.119 176.022 176.094 0.078 0.000 1.017 84 V CA -0.704 61.653 62.300 0.095 0.000 0.823 84 V CB 0.917 32.762 31.823 0.037 0.000 1.010 84 V HN 0.724 nan 8.190 nan 0.000 0.443 85 N N 4.181 122.933 118.700 0.087 0.000 2.415 85 N HA 0.107 4.848 4.740 0.001 0.000 0.250 85 N C 0.657 176.212 175.510 0.075 0.000 1.127 85 N CA 0.166 53.268 53.050 0.086 0.000 0.945 85 N CB 0.937 39.491 38.487 0.112 0.000 1.196 85 N HN 0.820 nan 8.380 nan 0.000 0.499 86 N N 1.116 119.856 118.700 0.066 0.000 2.266 86 N HA 0.065 4.806 4.740 0.001 0.000 0.217 86 N C -0.088 175.473 175.510 0.086 0.000 1.211 86 N CA -0.299 52.795 53.050 0.073 0.000 0.881 86 N CB 0.417 38.939 38.487 0.058 0.000 1.153 86 N HN 0.374 nan 8.380 nan 0.000 0.489 87 A N 0.223 123.085 122.820 0.069 0.000 2.546 87 A HA 0.530 4.851 4.320 0.001 0.000 0.243 87 A C 0.503 178.132 177.584 0.075 0.000 1.063 87 A CA 0.668 52.743 52.037 0.064 0.000 0.757 87 A CB -0.407 18.620 19.000 0.045 0.000 0.991 87 A HN 0.398 nan 8.150 nan 0.000 0.503 88 G N 1.122 109.976 108.800 0.090 0.000 2.759 88 G HA2 0.592 4.553 3.960 0.001 0.000 0.297 88 G HA3 0.592 4.553 3.960 0.001 0.000 0.297 88 G C -0.725 174.255 174.900 0.133 0.000 1.434 88 G CA -0.216 44.958 45.100 0.122 0.000 0.980 88 G HN 1.377 nan 8.290 nan 0.000 0.531 89 I N -0.539 120.118 120.570 0.145 0.000 3.002 89 I HA 1.039 5.210 4.170 0.001 0.000 0.310 89 I C 0.327 176.572 176.117 0.215 0.000 1.087 89 I CA -1.217 60.156 61.300 0.123 0.000 1.017 89 I CB 2.398 40.436 38.000 0.062 0.000 1.226 89 I HN 0.816 nan 8.210 nan 0.000 0.443 90 G N 0.767 109.616 108.800 0.081 0.000 2.911 90 G HA2 0.674 4.635 3.960 0.001 0.000 0.299 90 G HA3 0.674 4.635 3.960 0.001 0.000 0.299 90 G C -1.828 173.091 174.900 0.032 0.000 1.283 90 G CA -0.725 44.386 45.100 0.019 0.000 0.805 90 G HN 1.022 nan 8.290 nan 0.000 0.548 91 H N -2.635 116.437 119.070 0.004 0.000 2.797 91 H HA 0.799 5.356 4.556 0.002 0.000 0.372 91 H C 0.179 175.499 175.328 -0.014 0.000 1.168 91 H CA -0.397 55.670 56.048 0.031 0.000 1.163 91 H CB 0.660 30.492 29.762 0.117 0.000 1.778 91 H HN 0.722 nan 8.280 nan 0.000 0.551 92 K N 1.388 121.855 120.400 0.113 0.000 2.524 92 K HA 0.166 4.487 4.320 0.001 0.000 0.279 92 K C -2.592 174.079 176.600 0.118 0.000 0.993 92 K CA -1.029 55.292 56.287 0.057 0.000 1.030 92 K CB -1.326 31.215 32.500 0.068 0.000 0.891 92 K HN 0.689 nan 8.250 nan 0.000 0.488 93 P HA -0.020 nan 4.420 nan 0.000 0.263 93 P C -0.470 176.904 177.300 0.124 0.000 1.175 93 P CA 0.528 63.661 63.100 0.056 0.000 0.761 93 P CB 0.335 32.035 31.700 0.000 0.000 0.794 94 Q N 0.989 120.890 119.800 0.169 0.000 2.848 94 Q HA 0.291 4.631 4.340 0.001 0.000 0.288 94 Q C -1.253 174.812 176.000 0.108 0.000 0.907 94 Q CA -1.121 54.755 55.803 0.122 0.000 0.792 94 Q CB 0.317 29.129 28.738 0.123 0.000 1.534 94 Q HN 0.066 nan 8.270 nan 0.000 0.419 95 N N 0.350 119.093 118.700 0.071 0.000 2.292 95 N HA 0.057 4.798 4.740 0.001 0.000 0.258 95 N C 0.914 176.472 175.510 0.081 0.000 1.261 95 N CA 1.054 54.138 53.050 0.056 0.000 0.845 95 N CB 1.017 39.532 38.487 0.047 0.000 1.064 95 N HN 0.738 nan 8.380 nan 0.000 0.471 96 A N 3.172 126.025 122.820 0.055 0.000 1.917 96 A HA -0.223 4.098 4.320 0.001 0.000 0.219 96 A C 1.754 179.569 177.584 0.386 0.000 1.182 96 A CA 1.667 53.778 52.037 0.124 0.000 0.633 96 A CB -0.409 18.501 19.000 -0.150 0.000 0.819 96 A HN 0.811 nan 8.150 nan 0.000 0.448 97 E N 0.584 120.915 120.200 0.218 0.000 2.418 97 E HA -0.079 4.272 4.350 0.001 0.000 0.197 97 E C 1.457 178.121 176.600 0.107 0.000 1.026 97 E CA 0.816 57.321 56.400 0.174 0.000 0.862 97 E CB -0.443 29.319 29.700 0.104 0.000 0.799 97 E HN 0.674 nan 8.360 nan 0.000 0.518 98 L N 0.993 122.278 121.223 0.103 0.000 2.558 98 L HA 0.141 4.482 4.340 0.001 0.000 0.225 98 L C 0.608 177.503 176.870 0.041 0.000 1.128 98 L CA -0.160 54.715 54.840 0.058 0.000 0.868 98 L CB 0.362 42.452 42.059 0.052 0.000 1.006 98 L HN -0.132 nan 8.230 nan 0.000 0.454 99 V N 1.390 121.341 119.914 0.061 0.000 2.427 99 V HA 0.068 4.189 4.120 0.001 0.000 0.268 99 V C 0.521 176.581 176.094 -0.057 0.000 1.046 99 V CA -0.326 61.970 62.300 -0.007 0.000 0.970 99 V CB 0.620 32.424 31.823 -0.032 0.000 1.001 99 V HN 0.235 nan 8.190 nan 0.000 0.476 100 E N 6.344 126.520 120.200 -0.039 0.000 2.314 100 E HA 0.222 4.572 4.350 0.001 0.000 0.262 100 E C -1.636 174.930 176.600 -0.057 0.000 1.093 100 E CA -1.702 54.664 56.400 -0.056 0.000 0.908 100 E CB 0.754 30.438 29.700 -0.028 0.000 1.091 100 E HN 0.351 nan 8.360 nan 0.000 0.425 101 P HA -0.233 nan 4.420 nan 0.000 0.216 101 P C 1.208 178.520 177.300 0.020 0.000 1.153 101 P CA 1.376 64.441 63.100 -0.058 0.000 0.858 101 P CB 0.196 31.846 31.700 -0.084 0.000 0.789 102 E N -0.097 120.106 120.200 0.004 0.000 2.110 102 E HA -0.254 4.097 4.350 0.001 0.000 0.193 102 E C 2.066 178.680 176.600 0.023 0.000 0.988 102 E CA 1.150 57.557 56.400 0.012 0.000 0.804 102 E CB -0.166 29.535 29.700 0.003 0.000 0.745 102 E HN 0.257 nan 8.360 nan 0.000 0.458 103 E N -0.572 119.647 120.200 0.031 0.000 2.076 103 E HA -0.158 4.193 4.350 0.001 0.000 0.190 103 E C 1.890 178.519 176.600 0.048 0.000 0.979 103 E CA 0.679 57.104 56.400 0.041 0.000 0.807 103 E CB -0.259 29.471 29.700 0.049 0.000 0.761 103 E HN 0.335 nan 8.360 nan 0.000 0.454 104 F N 2.132 122.018 119.950 -0.106 0.000 2.095 104 F HA -0.243 4.286 4.527 0.003 0.000 0.298 104 F C 1.719 177.459 175.800 -0.100 0.000 1.104 104 F CA 2.059 59.967 58.000 -0.154 0.000 1.232 104 F CB -0.095 38.698 39.000 -0.345 0.000 0.987 104 F HN 0.039 nan 8.300 nan 0.000 0.475 105 D N -0.073 120.370 120.400 0.071 0.000 2.178 105 D HA -0.132 4.509 4.640 0.001 0.000 0.201 105 D C 2.403 178.645 176.300 -0.096 0.000 0.980 105 D CA 0.983 54.975 54.000 -0.014 0.000 0.842 105 D CB -0.375 40.449 40.800 0.040 0.000 0.948 105 D HN 0.349 nan 8.370 nan 0.000 0.472 106 R N 0.053 120.516 120.500 -0.062 0.000 2.075 106 R HA 0.002 4.343 4.340 0.001 0.000 0.232 106 R C 2.496 178.747 176.300 -0.081 0.000 1.126 106 R CA 0.518 56.586 56.100 -0.053 0.000 0.963 106 R CB -0.187 30.104 30.300 -0.016 0.000 0.858 106 R HN 0.206 nan 8.270 nan 0.000 0.435 107 I N 0.129 120.635 120.570 -0.107 0.000 2.163 107 I HA -0.291 3.880 4.170 0.001 0.000 0.243 107 I C 2.213 178.209 176.117 -0.203 0.000 1.085 107 I CA 1.217 62.453 61.300 -0.107 0.000 1.347 107 I CB -0.253 37.708 38.000 -0.066 0.000 1.044 107 I HN -0.020 nan 8.210 nan 0.000 0.408 108 V N 1.062 120.765 119.914 -0.352 0.000 2.392 108 V HA -0.254 3.867 4.120 0.001 0.000 0.249 108 V C 2.574 178.515 176.094 -0.255 0.000 1.059 108 V CA 2.165 64.243 62.300 -0.370 0.000 1.051 108 V CB -1.539 30.028 31.823 -0.426 0.000 0.658 108 V HN 0.613 nan 8.190 nan 0.000 0.455 109 G N -0.510 108.187 108.800 -0.171 0.000 2.442 109 G HA2 -0.183 3.778 3.960 0.001 0.000 0.219 109 G HA3 -0.183 3.778 3.960 0.001 0.000 0.219 109 G C 1.585 176.432 174.900 -0.089 0.000 1.141 109 G CA 1.371 46.407 45.100 -0.107 0.000 0.763 109 G HN 0.420 nan 8.290 nan 0.000 0.554 110 V N 0.899 120.762 119.914 -0.085 0.000 2.374 110 V HA -0.025 4.096 4.120 0.001 0.000 0.241 110 V C 2.359 178.412 176.094 -0.069 0.000 1.034 110 V CA 1.596 63.867 62.300 -0.050 0.000 1.037 110 V CB -0.296 31.517 31.823 -0.017 0.000 0.682 110 V HN 0.250 nan 8.190 nan 0.000 0.463 111 N N -0.381 118.251 118.700 -0.114 0.000 2.416 111 N HA -0.009 4.732 4.740 0.001 0.000 0.177 111 N C 1.330 176.684 175.510 -0.261 0.000 1.036 111 N CA 0.813 53.790 53.050 -0.122 0.000 0.901 111 N CB 0.357 38.766 38.487 -0.130 0.000 0.976 111 N HN 0.327 nan 8.380 nan 0.000 0.444 112 V N -0.174 119.469 119.914 -0.452 0.000 2.870 112 V HA 0.140 4.261 4.120 0.001 0.000 0.232 112 V C 2.193 177.934 176.094 -0.590 0.000 1.161 112 V CA 0.315 62.025 62.300 -0.983 0.000 1.204 112 V CB -0.102 31.050 31.823 -1.117 0.000 1.003 112 V HN 0.042 nan 8.190 nan 0.000 0.499 113 R N 0.537 120.861 120.500 -0.294 0.000 2.092 113 R HA -0.102 4.239 4.340 0.001 0.000 0.231 113 R C 2.188 178.538 176.300 0.084 0.000 1.119 113 R CA 1.665 57.747 56.100 -0.031 0.000 0.970 113 R CB -0.641 29.643 30.300 -0.027 0.000 0.864 113 R HN 0.551 nan 8.270 nan 0.000 0.440 114 G N 0.019 108.820 108.800 0.003 0.000 2.418 114 G HA2 -0.203 3.758 3.960 0.001 0.000 0.217 114 G HA3 -0.203 3.758 3.960 0.001 0.000 0.217 114 G C 1.389 176.329 174.900 0.067 0.000 1.158 114 G CA 0.827 45.943 45.100 0.028 0.000 0.771 114 G HN 0.205 nan 8.290 nan 0.000 0.545 115 V N 0.258 120.238 119.914 0.109 0.000 2.295 115 V HA -0.218 3.902 4.120 0.001 0.000 0.246 115 V C 2.323 178.580 176.094 0.273 0.000 1.049 115 V CA 1.923 64.354 62.300 0.218 0.000 1.024 115 V CB -0.834 31.223 31.823 0.391 0.000 0.648 115 V HN 0.540 nan 8.190 nan 0.000 0.447 116 Y N 0.630 121.084 120.300 0.257 0.000 2.114 116 Y HA -0.263 4.289 4.550 0.002 0.000 0.282 116 Y C 2.187 178.155 175.900 0.113 0.000 1.165 116 Y CA 1.821 60.059 58.100 0.230 0.000 1.148 116 Y CB -0.463 38.138 38.460 0.235 0.000 0.972 116 Y HN 0.146 nan 8.280 nan 0.000 0.504 117 L N -0.644 120.436 121.223 -0.239 0.000 1.994 117 L HA -0.247 4.094 4.340 0.001 0.000 0.208 117 L C 2.606 179.335 176.870 -0.234 0.000 1.071 117 L CA 1.931 56.554 54.840 -0.362 0.000 0.745 117 L CB -0.566 41.429 42.059 -0.106 0.000 0.892 117 L HN 0.384 nan 8.230 nan 0.000 0.431 118 M N -0.641 118.900 119.600 -0.098 0.000 2.175 118 M HA -0.150 4.331 4.480 0.001 0.000 0.264 118 M C 2.148 178.402 176.300 -0.076 0.000 1.063 118 M CA 1.984 57.245 55.300 -0.065 0.000 1.119 118 M CB -0.464 32.134 32.600 -0.003 0.000 1.377 118 M HN 0.068 nan 8.290 nan 0.000 0.415 119 T N -0.255 114.274 114.554 -0.042 0.000 2.812 119 T HA -0.076 4.274 4.350 0.001 0.000 0.264 119 T C 1.862 176.513 174.700 -0.082 0.000 1.042 119 T CA 1.767 63.861 62.100 -0.010 0.000 1.140 119 T CB -0.500 68.412 68.868 0.073 0.000 0.870 119 T HN 0.665 nan 8.240 nan 0.000 0.445 120 S N 1.065 116.664 115.700 -0.169 0.000 2.428 120 S HA 0.016 4.487 4.470 0.001 0.000 0.230 120 S C 1.871 176.372 174.600 -0.164 0.000 1.014 120 S CA 0.707 58.803 58.200 -0.172 0.000 0.957 120 S CB -0.223 62.793 63.200 -0.307 0.000 0.784 120 S HN 0.156 nan 8.310 nan 0.000 0.499 121 K N 0.912 121.197 120.400 -0.191 0.000 2.366 121 K HA 0.358 4.678 4.320 0.001 0.000 0.198 121 K C 1.555 178.042 176.600 -0.188 0.000 1.044 121 K CA 0.566 56.755 56.287 -0.163 0.000 0.973 121 K CB -0.299 32.110 32.500 -0.151 0.000 0.767 121 K HN 0.420 nan 8.250 nan 0.000 0.475 122 L N -0.620 120.448 121.223 -0.258 0.000 2.556 122 L HA 0.186 4.526 4.340 0.001 0.000 0.226 122 L C 1.579 178.134 176.870 -0.524 0.000 1.089 122 L CA 0.023 54.573 54.840 -0.485 0.000 0.864 122 L CB 0.044 41.666 42.059 -0.729 0.000 1.067 122 L HN 0.067 nan 8.230 nan 0.000 0.477 123 I N 0.857 121.287 120.570 -0.234 0.000 2.208 123 I HA -0.227 3.944 4.170 0.001 0.000 0.245 123 I C -0.445 175.667 176.117 -0.008 0.000 1.097 123 I CA 1.599 62.869 61.300 -0.050 0.000 1.363 123 I CB -1.092 36.922 38.000 0.025 0.000 1.051 123 I HN 0.214 nan 8.210 nan 0.000 0.413 124 P HA -0.195 nan 4.420 nan 0.000 0.216 124 P C 1.467 178.786 177.300 0.030 0.000 1.153 124 P CA 1.574 64.679 63.100 0.008 0.000 0.848 124 P CB -0.081 31.619 31.700 0.001 0.000 0.787 125 H N -1.071 117.948 119.070 -0.086 0.000 2.353 125 H HA -0.083 4.474 4.556 0.001 0.000 0.300 125 H C 1.769 177.155 175.328 0.096 0.000 1.090 125 H CA 1.655 57.675 56.048 -0.047 0.000 1.327 125 H CB -0.964 28.718 29.762 -0.133 0.000 1.383 125 H HN 0.083 nan 8.280 nan 0.000 0.508 126 F N 0.597 120.543 119.950 -0.008 0.000 2.171 126 F HA -0.158 4.370 4.527 0.001 0.000 0.300 126 F C 2.488 178.237 175.800 -0.086 0.000 1.090 126 F CA 0.682 58.646 58.000 -0.059 0.000 1.293 126 F CB -0.041 38.964 39.000 0.008 0.000 1.013 126 F HN 0.157 nan 8.300 nan 0.000 0.486 127 K N 0.510 120.987 120.400 0.129 0.000 2.057 127 K HA -0.193 4.128 4.320 0.001 0.000 0.207 127 K C 1.783 178.384 176.600 0.002 0.000 1.049 127 K CA 1.511 57.829 56.287 0.052 0.000 0.931 127 K CB -0.255 32.270 32.500 0.041 0.000 0.714 127 K HN 0.310 nan 8.250 nan 0.000 0.440 128 E N 0.701 120.882 120.200 -0.031 0.000 2.038 128 E HA -0.200 4.151 4.350 0.001 0.000 0.195 128 E C 1.836 178.386 176.600 -0.083 0.000 1.000 128 E CA 1.282 57.645 56.400 -0.062 0.000 0.803 128 E CB -0.071 29.573 29.700 -0.093 0.000 0.750 128 E HN 0.268 nan 8.360 nan 0.000 0.448 129 N N 0.199 118.818 118.700 -0.136 0.000 2.104 129 N HA -0.135 4.606 4.740 0.001 0.000 0.190 129 N C 1.819 177.294 175.510 -0.058 0.000 1.024 129 N CA 1.323 54.310 53.050 -0.105 0.000 0.853 129 N CB -0.859 37.563 38.487 -0.108 0.000 1.008 129 N HN 0.242 nan 8.380 nan 0.000 0.424 130 G N 0.389 109.165 108.800 -0.040 0.000 2.440 130 G HA2 -0.177 3.784 3.960 0.001 0.000 0.218 130 G HA3 -0.177 3.784 3.960 0.001 0.000 0.218 130 G C 1.573 176.455 174.900 -0.030 0.000 1.154 130 G CA 1.125 46.204 45.100 -0.035 0.000 0.767 130 G HN 0.471 nan 8.290 nan 0.000 0.552 131 A N 0.349 123.154 122.820 -0.025 0.000 2.067 131 A HA 0.106 4.427 4.320 0.001 0.000 0.219 131 A C 2.085 179.656 177.584 -0.021 0.000 1.158 131 A CA 1.319 53.344 52.037 -0.020 0.000 0.661 131 A CB -0.152 18.839 19.000 -0.015 0.000 0.801 131 A HN 0.374 nan 8.150 nan 0.000 0.452 132 K N -0.947 119.437 120.400 -0.027 0.000 2.476 132 K HA 0.248 4.569 4.320 0.001 0.000 0.196 132 K C 0.915 177.499 176.600 -0.026 0.000 1.025 132 K CA 0.396 56.669 56.287 -0.024 0.000 1.138 132 K CB -0.085 32.400 32.500 -0.025 0.000 0.860 132 K HN 0.584 nan 8.250 nan 0.000 0.515 133 G N 1.372 110.154 108.800 -0.030 0.000 2.148 133 G HA2 -0.229 3.732 3.960 0.001 0.000 0.254 133 G HA3 -0.229 3.732 3.960 0.001 0.000 0.254 133 G C -0.210 174.664 174.900 -0.042 0.000 0.981 133 G CA -0.116 44.965 45.100 -0.033 0.000 0.670 133 G HN 0.247 nan 8.290 nan 0.000 0.528 134 Q N 0.548 120.319 119.800 -0.048 0.000 2.372 134 Q HA 0.384 4.725 4.340 0.001 0.000 0.259 134 Q C 0.115 176.065 176.000 -0.083 0.000 0.993 134 Q CA -0.386 55.381 55.803 -0.060 0.000 0.854 134 Q CB 1.492 30.200 28.738 -0.049 0.000 1.231 134 Q HN 0.682 nan 8.270 nan 0.000 0.462 135 E N 1.450 121.591 120.200 -0.097 0.000 2.376 135 E HA 0.125 4.475 4.350 0.001 0.000 0.266 135 E C -0.852 175.635 176.600 -0.188 0.000 1.009 135 E CA -0.047 56.276 56.400 -0.128 0.000 0.902 135 E CB 0.575 30.204 29.700 -0.120 0.000 0.972 135 E HN 0.547 nan 8.360 nan 0.000 0.439 136 C N 3.420 122.562 119.300 -0.263 0.000 2.562 136 C HA 0.687 5.148 4.460 0.001 0.000 0.332 136 C C -0.656 174.072 174.990 -0.436 0.000 1.201 136 C CA -0.803 57.928 59.018 -0.479 0.000 1.803 136 C CB 1.166 28.378 27.740 -0.879 0.000 2.328 136 C HN 0.516 nan 8.230 nan 0.000 0.500 137 V N 2.476 122.110 119.914 -0.467 0.000 2.686 137 V HA 0.509 4.630 4.120 0.001 0.000 0.306 137 V C -0.649 175.321 176.094 -0.206 0.000 1.065 137 V CA -0.274 61.866 62.300 -0.266 0.000 0.894 137 V CB 1.723 33.437 31.823 -0.181 0.000 1.004 137 V HN 0.720 nan 8.190 nan 0.000 0.424 138 I N 5.099 125.619 120.570 -0.083 0.000 2.362 138 I HA 0.483 4.654 4.170 0.001 0.000 0.289 138 I C -0.790 175.346 176.117 0.031 0.000 0.994 138 I CA -0.559 60.765 61.300 0.039 0.000 1.158 138 I CB 1.711 39.772 38.000 0.103 0.000 1.315 138 I HN 0.454 nan 8.210 nan 0.000 0.451 139 L N 7.888 129.147 121.223 0.061 0.000 2.305 139 L HA 0.547 4.888 4.340 0.001 0.000 0.284 139 L C -0.960 175.946 176.870 0.059 0.000 1.013 139 L CA -0.095 54.776 54.840 0.053 0.000 0.819 139 L CB 1.011 43.116 42.059 0.077 0.000 1.227 139 L HN 0.442 nan 8.230 nan 0.000 0.417 140 N N 4.191 122.916 118.700 0.043 0.000 2.424 140 N HA 0.358 5.099 4.740 0.001 0.000 0.271 140 N C -1.123 174.407 175.510 0.034 0.000 0.985 140 N CA -0.359 52.722 53.050 0.051 0.000 0.921 140 N CB 2.353 40.869 38.487 0.049 0.000 1.149 140 N HN 0.382 nan 8.380 nan 0.000 0.492 141 V N 2.166 122.103 119.914 0.039 0.000 2.368 141 V HA 0.449 4.570 4.120 0.001 0.000 0.266 141 V C 0.854 176.969 176.094 0.035 0.000 1.045 141 V CA -0.218 62.093 62.300 0.018 0.000 0.899 141 V CB 0.298 32.130 31.823 0.014 0.000 1.006 141 V HN 0.790 nan 8.190 nan 0.000 0.470 142 A N 4.277 127.108 122.820 0.018 0.000 3.515 142 A HA 0.929 5.250 4.320 0.001 0.000 0.195 142 A C 0.384 177.984 177.584 0.026 0.000 1.726 142 A CA 0.242 52.290 52.037 0.020 0.000 1.882 142 A CB 1.034 20.043 19.000 0.015 0.000 1.472 142 A HN 0.901 nan 8.150 nan 0.000 0.476 143 S N -3.458 112.256 115.700 0.023 0.000 2.597 143 S HA 0.360 4.831 4.470 0.001 0.000 0.274 143 S C 0.520 175.146 174.600 0.044 0.000 1.132 143 S CA 0.575 58.810 58.200 0.057 0.000 0.835 143 S CB 0.426 63.688 63.200 0.103 0.000 1.092 143 S HN 1.393 nan 8.310 nan 0.000 0.457 144 T N 0.643 115.229 114.554 0.054 0.000 2.915 144 T HA 0.081 4.431 4.350 0.001 0.000 0.269 144 T C 2.031 176.758 174.700 0.045 0.000 1.071 144 T CA 1.613 63.738 62.100 0.041 0.000 1.132 144 T CB -1.045 67.847 68.868 0.040 0.000 0.878 144 T HN 1.034 nan 8.240 nan 0.000 0.479 145 G N 1.152 109.993 108.800 0.069 0.000 2.479 145 G HA2 0.056 4.017 3.960 0.001 0.000 0.220 145 G HA3 0.056 4.017 3.960 0.001 0.000 0.220 145 G C 1.805 176.730 174.900 0.042 0.000 1.115 145 G CA 0.706 45.848 45.100 0.070 0.000 0.757 145 G HN 0.733 nan 8.290 nan 0.000 0.560 146 A N 0.540 123.375 122.820 0.025 0.000 1.883 146 A HA 0.165 4.486 4.320 0.001 0.000 0.217 146 A C 2.543 180.139 177.584 0.019 0.000 1.186 146 A CA 2.209 54.254 52.037 0.014 0.000 0.624 146 A CB -0.653 18.353 19.000 0.010 0.000 0.822 146 A HN 0.574 nan 8.150 nan 0.000 0.444 147 G N -2.612 106.199 108.800 0.018 0.000 2.850 147 G HA2 0.241 4.202 3.960 0.001 0.000 0.211 147 G HA3 0.241 4.202 3.960 0.001 0.000 0.211 147 G C 0.684 175.593 174.900 0.015 0.000 1.124 147 G CA -0.281 44.828 45.100 0.015 0.000 0.769 147 G HN 0.256 nan 8.290 nan 0.000 0.535 148 R N 1.376 121.887 120.500 0.019 0.000 2.681 148 R HA 0.273 4.614 4.340 0.001 0.000 0.277 148 R C -2.871 173.443 176.300 0.022 0.000 1.563 148 R CA -1.397 54.714 56.100 0.018 0.000 1.673 148 R CB 1.167 31.477 30.300 0.017 0.000 1.258 148 R HN 0.234 nan 8.270 nan 0.000 0.650 149 P HA 0.213 nan 4.420 nan 0.000 0.274 149 P C 0.040 177.349 177.300 0.014 0.000 1.231 149 P CA -0.092 63.021 63.100 0.022 0.000 0.790 149 P CB 0.770 32.476 31.700 0.009 0.000 0.951 150 R N 2.088 122.597 120.500 0.016 0.000 2.758 150 R HA 0.647 4.988 4.340 0.001 0.000 0.265 150 R C -2.437 173.864 176.300 0.001 0.000 1.016 150 R CA -1.789 54.316 56.100 0.007 0.000 1.040 150 R CB -1.635 28.671 30.300 0.009 0.000 1.152 150 R HN 0.448 nan 8.270 nan 0.000 0.503 151 P HA 0.175 nan 4.420 nan 0.000 0.268 151 P C -0.637 176.664 177.300 0.001 0.000 1.208 151 P CA 0.262 63.357 63.100 -0.008 0.000 0.777 151 P CB 0.478 32.175 31.700 -0.005 0.000 0.875 152 N N -0.396 118.307 118.700 0.005 0.000 2.994 152 N HA -0.137 4.604 4.740 0.001 0.000 0.221 152 N C -0.237 175.331 175.510 0.097 0.000 0.900 152 N CA 0.610 53.688 53.050 0.047 0.000 1.008 152 N CB -1.540 36.972 38.487 0.042 0.000 1.053 152 N HN 0.318 nan 8.380 nan 0.000 0.580 153 L N 0.115 121.369 121.223 0.052 0.000 3.255 153 L HA 0.463 4.804 4.340 0.001 0.000 0.293 153 L C 1.733 178.678 176.870 0.125 0.000 1.302 153 L CA 0.274 55.140 54.840 0.044 0.000 0.977 153 L CB 0.474 42.518 42.059 -0.024 0.000 1.390 153 L HN 0.168 nan 8.230 nan 0.000 0.588 154 A N 0.265 123.079 122.820 -0.010 0.000 1.892 154 A HA -0.192 4.129 4.320 0.001 0.000 0.218 154 A C 1.664 179.154 177.584 -0.157 0.000 1.188 154 A CA 1.831 53.699 52.037 -0.282 0.000 0.631 154 A CB -0.540 18.006 19.000 -0.756 0.000 0.822 154 A HN 0.665 nan 8.150 nan 0.000 0.447 155 W N -2.503 119.031 121.300 0.390 0.000 2.476 155 W HA 0.032 4.691 4.660 -0.001 0.000 0.281 155 W C 2.109 178.770 176.519 0.238 0.000 1.230 155 W CA 0.453 57.999 57.345 0.335 0.000 1.287 155 W CB -0.471 29.227 29.460 0.397 0.000 1.108 155 W HN 0.509 nan 8.180 nan 0.000 0.567 156 Y N 2.272 122.778 120.300 0.344 0.000 2.109 156 Y HA -0.253 4.297 4.550 0.001 0.000 0.285 156 Y C 2.206 178.157 175.900 0.085 0.000 1.131 156 Y CA 2.017 60.191 58.100 0.123 0.000 1.121 156 Y CB -0.876 37.549 38.460 -0.058 0.000 0.987 156 Y HN -0.210 nan 8.280 nan 0.000 0.495 157 N N 0.718 119.471 118.700 0.088 0.000 2.137 157 N HA -0.223 4.517 4.740 0.001 0.000 0.190 157 N C 1.916 177.415 175.510 -0.018 0.000 1.017 157 N CA 1.536 54.584 53.050 -0.005 0.000 0.859 157 N CB -0.772 37.758 38.487 0.071 0.000 1.002 157 N HN 0.581 nan 8.380 nan 0.000 0.428 158 A N 0.358 123.213 122.820 0.058 0.000 1.933 158 A HA -0.143 4.178 4.320 0.001 0.000 0.218 158 A C 2.375 180.017 177.584 0.097 0.000 1.175 158 A CA 2.234 54.339 52.037 0.113 0.000 0.628 158 A CB -1.130 18.010 19.000 0.233 0.000 0.814 158 A HN 0.528 nan 8.150 nan 0.000 0.444 159 T N -2.506 112.053 114.554 0.009 0.000 2.867 159 T HA -0.102 4.249 4.350 0.001 0.000 0.268 159 T C 1.763 176.487 174.700 0.039 0.000 1.057 159 T CA 1.405 63.489 62.100 -0.027 0.000 1.136 159 T CB -0.175 68.594 68.868 -0.165 0.000 0.874 159 T HN 0.267 nan 8.240 nan 0.000 0.466 160 K N 1.385 121.733 120.400 -0.087 0.000 2.103 160 K HA 0.155 4.476 4.320 0.001 0.000 0.204 160 K C 2.647 179.274 176.600 0.044 0.000 1.052 160 K CA 1.264 57.518 56.287 -0.056 0.000 0.945 160 K CB -1.251 31.144 32.500 -0.175 0.000 0.722 160 K HN 0.542 nan 8.250 nan 0.000 0.443 161 G N 0.125 108.961 108.800 0.060 0.000 2.440 161 G HA2 -0.278 3.683 3.960 0.001 0.000 0.218 161 G HA3 -0.278 3.683 3.960 0.001 0.000 0.218 161 G C 1.547 176.522 174.900 0.126 0.000 1.154 161 G CA 0.712 45.860 45.100 0.079 0.000 0.767 161 G HN 0.430 nan 8.290 nan 0.000 0.552 162 W N 0.944 122.239 121.300 -0.007 0.000 2.338 162 W HA -0.154 4.506 4.660 0.001 0.000 0.304 162 W C 2.456 178.976 176.519 0.002 0.000 1.212 162 W CA 1.966 59.313 57.345 0.003 0.000 1.264 162 W CB -0.262 29.201 29.460 0.004 0.000 1.142 162 W HN 0.044 nan 8.180 nan 0.000 0.512 163 V N 0.104 120.199 119.914 0.302 0.000 2.358 163 V HA -0.311 3.810 4.120 0.001 0.000 0.246 163 V C 2.075 178.141 176.094 -0.047 0.000 1.047 163 V CA 1.836 64.218 62.300 0.136 0.000 1.035 163 V CB -1.115 30.842 31.823 0.224 0.000 0.658 163 V HN 0.146 nan 8.190 nan 0.000 0.452 164 V N -0.500 119.403 119.914 -0.019 0.000 2.343 164 V HA -0.247 3.874 4.120 0.001 0.000 0.247 164 V C 2.642 178.682 176.094 -0.089 0.000 1.051 164 V CA 2.328 64.604 62.300 -0.041 0.000 1.036 164 V CB -0.635 31.179 31.823 -0.015 0.000 0.654 164 V HN 0.608 nan 8.190 nan 0.000 0.451 165 S N -0.671 114.954 115.700 -0.125 0.000 2.355 165 S HA -0.167 4.303 4.470 0.001 0.000 0.222 165 S C 2.035 176.485 174.600 -0.252 0.000 1.031 165 S CA 1.762 59.864 58.200 -0.165 0.000 0.993 165 S CB -0.193 62.910 63.200 -0.160 0.000 0.859 165 S HN 0.295 nan 8.310 nan 0.000 0.453 166 V N 1.510 121.163 119.914 -0.435 0.000 2.594 166 V HA -0.127 3.994 4.120 0.001 0.000 0.253 166 V C 2.326 178.279 176.094 -0.235 0.000 1.069 166 V CA 2.401 64.421 62.300 -0.467 0.000 1.082 166 V CB -1.060 30.229 31.823 -0.891 0.000 0.680 166 V HN 0.642 nan 8.190 nan 0.000 0.469 167 T N -0.210 114.243 114.554 -0.168 0.000 2.708 167 T HA -0.205 4.146 4.350 0.001 0.000 0.266 167 T C 1.859 176.514 174.700 -0.075 0.000 1.037 167 T CA 1.767 63.814 62.100 -0.088 0.000 1.146 167 T CB -0.189 68.645 68.868 -0.057 0.000 0.865 167 T HN 0.513 nan 8.240 nan 0.000 0.435 168 K N 1.210 121.562 120.400 -0.081 0.000 2.026 168 K HA 0.012 4.333 4.320 0.001 0.000 0.208 168 K C 2.732 179.294 176.600 -0.062 0.000 1.048 168 K CA 1.257 57.507 56.287 -0.062 0.000 0.929 168 K CB -0.354 32.111 32.500 -0.058 0.000 0.713 168 K HN 0.282 nan 8.250 nan 0.000 0.439 169 A N 1.628 124.397 122.820 -0.085 0.000 1.877 169 A HA -0.137 4.184 4.320 0.001 0.000 0.216 169 A C 2.177 179.730 177.584 -0.051 0.000 1.186 169 A CA 1.335 53.329 52.037 -0.072 0.000 0.620 169 A CB -0.710 18.232 19.000 -0.098 0.000 0.822 169 A HN 0.161 nan 8.150 nan 0.000 0.443 170 L N -0.873 120.317 121.223 -0.056 0.000 2.141 170 L HA -0.149 4.192 4.340 0.001 0.000 0.209 170 L C 3.071 179.931 176.870 -0.016 0.000 1.094 170 L CA 0.817 55.642 54.840 -0.024 0.000 0.763 170 L CB -0.545 41.506 42.059 -0.014 0.000 0.908 170 L HN 0.451 nan 8.230 nan 0.000 0.437 171 A N 0.259 123.062 122.820 -0.028 0.000 1.877 171 A HA -0.246 4.075 4.320 0.001 0.000 0.216 171 A C 2.218 179.788 177.584 -0.022 0.000 1.186 171 A CA 1.859 53.881 52.037 -0.026 0.000 0.620 171 A CB -0.591 18.390 19.000 -0.032 0.000 0.822 171 A HN 0.295 nan 8.150 nan 0.000 0.443 172 I N -0.126 120.430 120.570 -0.023 0.000 2.252 172 I HA -0.183 3.988 4.170 0.001 0.000 0.245 172 I C 2.280 178.390 176.117 -0.013 0.000 1.102 172 I CA 2.083 63.372 61.300 -0.019 0.000 1.385 172 I CB -0.326 37.663 38.000 -0.020 0.000 1.064 172 I HN 0.573 nan 8.210 nan 0.000 0.414 173 E N -0.008 120.187 120.200 -0.010 0.000 2.110 173 E HA -0.187 4.164 4.350 0.001 0.000 0.193 173 E C 1.971 178.573 176.600 0.004 0.000 0.988 173 E CA 1.301 57.700 56.400 -0.001 0.000 0.804 173 E CB -0.087 29.615 29.700 0.003 0.000 0.745 173 E HN 0.544 nan 8.360 nan 0.000 0.458 174 L N -0.314 120.911 121.223 0.004 0.000 2.616 174 L HA 0.269 4.610 4.340 0.001 0.000 0.229 174 L C 2.288 179.155 176.870 -0.005 0.000 1.110 174 L CA 0.245 55.091 54.840 0.010 0.000 0.884 174 L CB 0.099 42.174 42.059 0.026 0.000 1.115 174 L HN 0.129 nan 8.230 nan 0.000 0.481 175 A N 1.589 124.401 122.820 -0.013 0.000 1.903 175 A HA -0.162 4.159 4.320 0.001 0.000 0.219 175 A C -0.045 177.527 177.584 -0.020 0.000 1.191 175 A CA 1.876 53.900 52.037 -0.022 0.000 0.638 175 A CB -1.733 17.253 19.000 -0.023 0.000 0.823 175 A HN 0.274 nan 8.150 nan 0.000 0.451 176 P HA -0.020 nan 4.420 nan 0.000 0.222 176 P C 1.100 178.394 177.300 -0.011 0.000 1.147 176 P CA 1.474 64.567 63.100 -0.012 0.000 0.790 176 P CB -0.018 31.678 31.700 -0.007 0.000 0.780 177 A N -1.287 121.528 122.820 -0.007 0.000 2.307 177 A HA 0.424 4.745 4.320 0.001 0.000 0.218 177 A C 1.129 178.703 177.584 -0.016 0.000 1.228 177 A CA 0.901 52.936 52.037 -0.003 0.000 0.857 177 A CB -1.059 17.950 19.000 0.015 0.000 0.897 177 A HN 0.132 nan 8.150 nan 0.000 0.495 178 K N -0.746 119.636 120.400 -0.030 0.000 3.251 178 K HA -0.160 4.161 4.320 0.001 0.000 0.282 178 K C -0.243 176.312 176.600 -0.075 0.000 1.201 178 K CA 1.570 57.827 56.287 -0.050 0.000 0.827 178 K CB -3.096 29.374 32.500 -0.051 0.000 1.286 178 K HN 0.749 nan 8.250 nan 0.000 0.503 179 I N 1.087 121.618 120.570 -0.065 0.000 2.410 179 I HA 0.406 4.577 4.170 0.001 0.000 0.286 179 I C 0.622 176.691 176.117 -0.081 0.000 1.009 179 I CA -1.045 60.198 61.300 -0.095 0.000 1.111 179 I CB 1.954 39.932 38.000 -0.036 0.000 1.262 179 I HN 0.314 nan 8.210 nan 0.000 0.443 180 R N 4.766 125.199 120.500 -0.112 0.000 2.500 180 R HA 0.770 5.111 4.340 0.001 0.000 0.277 180 R C -1.085 175.171 176.300 -0.074 0.000 1.026 180 R CA -0.845 55.201 56.100 -0.089 0.000 1.058 180 R CB 1.936 32.172 30.300 -0.107 0.000 1.078 180 R HN 0.320 nan 8.270 nan 0.000 0.509 181 V N 2.661 122.545 119.914 -0.050 0.000 2.567 181 V HA 0.352 4.473 4.120 0.001 0.000 0.298 181 V C -0.376 175.700 176.094 -0.031 0.000 1.047 181 V CA -0.819 61.463 62.300 -0.030 0.000 0.880 181 V CB 1.554 33.368 31.823 -0.016 0.000 1.009 181 V HN 0.653 nan 8.190 nan 0.000 0.429 182 V N 1.500 121.400 119.914 -0.024 0.000 3.078 182 V HA 1.104 5.225 4.120 0.001 0.000 0.311 182 V C -0.230 175.860 176.094 -0.005 0.000 1.138 182 V CA -0.712 61.576 62.300 -0.020 0.000 1.007 182 V CB 2.026 33.833 31.823 -0.028 0.000 1.045 182 V HN 1.279 nan 8.190 nan 0.000 0.432 183 A N 2.597 125.415 122.820 -0.004 0.000 2.454 183 A HA 0.953 5.274 4.320 0.001 0.000 0.302 183 A C -1.140 176.443 177.584 -0.001 0.000 1.079 183 A CA -0.845 51.192 52.037 0.000 0.000 0.731 183 A CB 1.764 20.761 19.000 -0.005 0.000 1.299 183 A HN 1.038 nan 8.150 nan 0.000 0.413 184 L N 1.424 122.642 121.223 -0.009 0.000 2.346 184 L HA 0.465 4.806 4.340 0.001 0.000 0.274 184 L C -0.700 176.148 176.870 -0.036 0.000 1.007 184 L CA -0.893 53.931 54.840 -0.027 0.000 0.818 184 L CB 2.057 44.083 42.059 -0.056 0.000 1.284 184 L HN 0.639 nan 8.230 nan 0.000 0.424 185 N N 3.335 122.015 118.700 -0.033 0.000 2.800 185 N HA 0.303 5.044 4.740 0.001 0.000 0.240 185 N C -2.605 172.882 175.510 -0.038 0.000 1.096 185 N CA -1.263 51.775 53.050 -0.021 0.000 0.877 185 N CB 1.311 39.797 38.487 -0.002 0.000 1.138 185 N HN 0.278 nan 8.380 nan 0.000 0.509 186 P HA 0.053 nan 4.420 nan 0.000 0.274 186 P C 0.461 177.785 177.300 0.040 0.000 1.237 186 P CA -0.282 62.769 63.100 -0.082 0.000 0.793 186 P CB 1.362 32.903 31.700 -0.264 0.000 0.977 214 P HA -0.116 nan 4.420 nan 0.000 0.216 214 P C 1.761 179.064 177.300 0.006 0.000 1.150 214 P CA 1.326 64.430 63.100 0.007 0.000 0.843 214 P CB 0.151 31.854 31.700 0.005 0.000 0.787 215 M N -2.419 117.186 119.600 0.007 0.000 2.539 215 M HA 0.054 4.534 4.480 0.001 0.000 0.261 215 M C 1.611 177.915 176.300 0.008 0.000 1.069 215 M CA 1.636 56.940 55.300 0.007 0.000 1.081 215 M CB -1.749 30.855 32.600 0.007 0.000 1.412 215 M HN 0.211 nan 8.290 nan 0.000 0.482 216 G N 1.663 110.469 108.800 0.009 0.000 2.179 216 G HA2 -0.293 3.668 3.960 0.001 0.000 0.260 216 G HA3 -0.293 3.668 3.960 0.001 0.000 0.260 216 G C 0.326 175.233 174.900 0.010 0.000 0.977 216 G CA 0.732 45.837 45.100 0.009 0.000 0.641 216 G HN 0.576 nan 8.290 nan 0.000 0.533 217 R N -0.782 119.726 120.500 0.014 0.000 2.888 217 R HA 0.846 5.186 4.340 0.001 0.000 0.266 217 R C -0.078 176.236 176.300 0.023 0.000 1.020 217 R CA -1.192 54.917 56.100 0.016 0.000 0.963 217 R CB 1.064 31.373 30.300 0.016 0.000 1.197 217 R HN 0.123 nan 8.270 nan 0.000 0.481 218 L N 1.310 122.549 121.223 0.025 0.000 2.453 218 L HA 0.260 4.601 4.340 0.001 0.000 0.261 218 L C 0.020 176.922 176.870 0.054 0.000 1.179 218 L CA -0.974 53.888 54.840 0.036 0.000 0.813 218 L CB 0.662 42.737 42.059 0.027 0.000 1.110 218 L HN 0.497 nan 8.230 nan 0.000 0.466 219 L N 2.653 123.925 121.223 0.083 0.000 2.331 219 L HA 0.392 4.733 4.340 0.001 0.000 0.278 219 L C 0.331 177.295 176.870 0.156 0.000 1.106 219 L CA 0.531 55.445 54.840 0.124 0.000 0.824 219 L CB 0.606 42.767 42.059 0.170 0.000 1.142 219 L HN 0.620 nan 8.230 nan 0.000 0.443 220 K N 5.324 125.811 120.400 0.146 0.000 2.118 220 K HA 0.568 4.889 4.320 0.001 0.000 0.254 220 K C -2.252 174.500 176.600 0.253 0.000 0.961 220 K CA -1.338 55.037 56.287 0.146 0.000 0.876 220 K CB 0.046 32.594 32.500 0.081 0.000 1.077 220 K HN 0.528 nan 8.250 nan 0.000 0.440 221 P HA -0.210 nan 4.420 nan 0.000 0.216 221 P C 0.227 177.644 177.300 0.194 0.000 1.154 221 P CA 1.355 64.654 63.100 0.332 0.000 0.865 221 P CB 0.317 32.114 31.700 0.161 0.000 0.789 222 D N -1.134 119.339 120.400 0.121 0.000 2.178 222 D HA -0.128 4.513 4.640 0.001 0.000 0.202 222 D C 1.547 177.891 176.300 0.073 0.000 0.974 222 D CA 0.915 54.966 54.000 0.085 0.000 0.841 222 D CB -0.674 40.164 40.800 0.064 0.000 0.953 222 D HN 0.227 nan 8.370 nan 0.000 0.478 223 D N 0.236 120.680 120.400 0.075 0.000 2.097 223 D HA -0.127 4.514 4.640 0.001 0.000 0.195 223 D C 2.190 178.502 176.300 0.021 0.000 0.989 223 D CA 0.449 54.477 54.000 0.046 0.000 0.827 223 D CB -0.206 40.622 40.800 0.047 0.000 0.966 223 D HN 0.155 nan 8.370 nan 0.000 0.456 224 L N 1.209 122.428 121.223 -0.007 0.000 2.056 224 L HA -0.058 4.283 4.340 0.001 0.000 0.207 224 L C 2.296 179.150 176.870 -0.027 0.000 1.078 224 L CA 1.528 56.305 54.840 -0.105 0.000 0.749 224 L CB -0.733 41.099 42.059 -0.379 0.000 0.901 224 L HN -0.053 nan 8.230 nan 0.000 0.433 225 A N -0.707 122.128 122.820 0.025 0.000 1.903 225 A HA -0.247 4.073 4.320 0.001 0.000 0.219 225 A C 2.164 179.834 177.584 0.144 0.000 1.191 225 A CA 1.994 54.072 52.037 0.069 0.000 0.638 225 A CB -0.635 18.410 19.000 0.075 0.000 0.823 225 A HN 0.535 nan 8.150 nan 0.000 0.451 226 E N -0.275 119.991 120.200 0.109 0.000 2.077 226 E HA -0.136 4.215 4.350 0.001 0.000 0.193 226 E C 2.393 179.081 176.600 0.146 0.000 0.989 226 E CA 1.258 57.729 56.400 0.118 0.000 0.800 226 E CB -0.686 29.056 29.700 0.069 0.000 0.746 226 E HN 0.597 nan 8.360 nan 0.000 0.452 227 A N 1.560 124.446 122.820 0.110 0.000 1.902 227 A HA -0.109 4.212 4.320 0.001 0.000 0.217 227 A C 2.433 180.133 177.584 0.192 0.000 1.181 227 A CA 2.143 54.264 52.037 0.141 0.000 0.623 227 A CB -0.581 18.460 19.000 0.069 0.000 0.818 227 A HN 0.272 nan 8.150 nan 0.000 0.443 228 A N -0.150 122.774 122.820 0.173 0.000 1.877 228 A HA 0.158 4.479 4.320 0.001 0.000 0.216 228 A C 2.517 180.304 177.584 0.337 0.000 1.186 228 A CA 2.135 54.322 52.037 0.250 0.000 0.620 228 A CB -1.043 18.090 19.000 0.220 0.000 0.822 228 A HN 1.074 nan 8.150 nan 0.000 0.443 229 A N -1.183 121.860 122.820 0.371 0.000 1.933 229 A HA -0.013 4.307 4.320 0.001 0.000 0.218 229 A C 2.025 179.617 177.584 0.013 0.000 1.175 229 A CA 1.611 53.709 52.037 0.101 0.000 0.628 229 A CB -0.710 18.376 19.000 0.143 0.000 0.814 229 A HN 0.696 nan 8.150 nan 0.000 0.444 230 F N 0.726 120.671 119.950 -0.008 0.000 2.069 230 F HA -0.152 4.376 4.527 0.001 0.000 0.298 230 F C 1.863 177.638 175.800 -0.042 0.000 1.113 230 F CA 1.836 59.818 58.000 -0.030 0.000 1.214 230 F CB -0.457 38.536 39.000 -0.012 0.000 0.978 230 F HN 0.130 nan 8.300 nan 0.000 0.474 231 L N -0.769 120.308 121.223 -0.243 0.000 2.201 231 L HA -0.229 4.112 4.340 0.001 0.000 0.212 231 L C 2.047 178.750 176.870 -0.278 0.000 1.105 231 L CA 0.812 55.451 54.840 -0.335 0.000 0.775 231 L CB -0.699 41.314 42.059 -0.076 0.000 0.913 231 L HN 0.282 nan 8.230 nan 0.000 0.440 232 C N -0.759 118.412 119.300 -0.215 0.000 2.697 232 C HA 0.120 4.581 4.460 0.001 0.000 0.267 232 C C 1.617 176.433 174.990 -0.291 0.000 1.278 232 C CA -0.410 58.473 59.018 -0.225 0.000 1.708 232 C CB -1.126 26.489 27.740 -0.209 0.000 1.860 232 C HN 0.505 nan 8.230 nan 0.000 0.589 233 S N 0.779 116.293 115.700 -0.310 0.000 2.690 233 S HA 0.446 4.917 4.470 0.001 0.000 0.291 233 S C -2.064 172.391 174.600 -0.241 0.000 1.138 233 S CA -0.899 57.144 58.200 -0.261 0.000 1.013 233 S CB 1.205 64.277 63.200 -0.213 0.000 1.053 233 S HN -0.054 nan 8.310 nan 0.000 0.539 234 P HA -0.016 nan 4.420 nan 0.000 0.225 234 P C 0.820 178.042 177.300 -0.130 0.000 1.148 234 P CA 0.915 63.932 63.100 -0.139 0.000 0.779 234 P CB -0.034 31.606 31.700 -0.099 0.000 0.780 235 Q N -0.946 118.775 119.800 -0.132 0.000 2.488 235 Q HA 0.096 4.437 4.340 0.001 0.000 0.211 235 Q C 1.420 177.323 176.000 -0.162 0.000 0.967 235 Q CA 0.884 56.652 55.803 -0.057 0.000 0.926 235 Q CB -0.649 28.146 28.738 0.095 0.000 0.992 235 Q HN 0.164 nan 8.270 nan 0.000 0.506 236 A N -0.425 122.165 122.820 -0.384 0.000 2.637 236 A HA 0.213 4.534 4.320 0.001 0.000 0.293 236 A C 1.360 178.798 177.584 -0.243 0.000 1.216 236 A CA 0.182 51.949 52.037 -0.450 0.000 0.956 236 A CB -0.119 18.358 19.000 -0.871 0.000 1.174 236 A HN 0.232 nan 8.150 nan 0.000 0.525 237 S N -0.666 114.936 115.700 -0.164 0.000 2.469 237 S HA -0.079 4.392 4.470 0.001 0.000 0.238 237 S C 1.290 175.834 174.600 -0.092 0.000 0.998 237 S CA 1.077 59.203 58.200 -0.123 0.000 0.957 237 S CB -0.308 62.835 63.200 -0.094 0.000 0.764 237 S HN 0.357 nan 8.310 nan 0.000 0.514 238 M N 0.790 120.344 119.600 -0.077 0.000 2.356 238 M HA 0.477 4.958 4.480 0.001 0.000 0.262 238 M C -0.359 175.913 176.300 -0.047 0.000 1.097 238 M CA 0.029 55.298 55.300 -0.050 0.000 0.991 238 M CB -0.122 32.460 32.600 -0.029 0.000 1.450 238 M HN 0.292 nan 8.290 nan 0.000 0.495 239 I N 0.273 120.801 120.570 -0.071 0.000 2.328 239 I HA 0.265 4.435 4.170 0.001 0.000 0.287 239 I C 0.144 176.221 176.117 -0.066 0.000 1.012 239 I CA -0.178 61.086 61.300 -0.059 0.000 1.195 239 I CB 1.381 39.341 38.000 -0.067 0.000 1.350 239 I HN -0.077 nan 8.210 nan 0.000 0.464 240 T N 3.368 117.895 114.554 -0.046 0.000 2.923 240 T HA 0.575 4.926 4.350 0.001 0.000 0.311 240 T C 0.463 175.144 174.700 -0.032 0.000 1.183 240 T CA 0.359 62.432 62.100 -0.045 0.000 1.020 240 T CB 1.613 70.451 68.868 -0.049 0.000 1.165 240 T HN 0.909 nan 8.240 nan 0.000 0.482 241 G N 1.340 110.122 108.800 -0.031 0.000 2.159 241 G HA2 -0.181 3.780 3.960 0.001 0.000 0.256 241 G HA3 -0.181 3.780 3.960 0.001 0.000 0.256 241 G C 0.230 175.117 174.900 -0.023 0.000 0.977 241 G CA 0.383 45.466 45.100 -0.028 0.000 0.652 241 G HN 1.677 nan 8.290 nan 0.000 0.531 242 V N -2.116 117.788 119.914 -0.017 0.000 2.716 242 V HA 0.931 5.052 4.120 0.001 0.000 0.304 242 V C 0.386 176.476 176.094 -0.007 0.000 1.053 242 V CA -0.392 61.903 62.300 -0.008 0.000 0.984 242 V CB 1.927 33.752 31.823 0.004 0.000 1.021 242 V HN 1.754 nan 8.190 nan 0.000 0.467 243 A N 4.617 127.434 122.820 -0.004 0.000 2.293 243 A HA 0.713 5.034 4.320 0.001 0.000 0.312 243 A C -0.768 176.818 177.584 0.005 0.000 1.309 243 A CA -0.510 51.526 52.037 -0.002 0.000 0.839 243 A CB 0.721 19.718 19.000 -0.006 0.000 1.155 243 A HN 1.209 nan 8.150 nan 0.000 0.501 244 L N 2.975 124.204 121.223 0.010 0.000 2.278 244 L HA 0.360 4.700 4.340 0.001 0.000 0.287 244 L C -0.713 176.159 176.870 0.002 0.000 1.072 244 L CA -0.175 54.674 54.840 0.015 0.000 0.819 244 L CB 0.528 42.609 42.059 0.037 0.000 1.176 244 L HN 0.562 nan 8.230 nan 0.000 0.435 245 D N 4.748 125.149 120.400 0.001 0.000 2.383 245 D HA 0.162 4.803 4.640 0.001 0.000 0.252 245 D C -0.477 175.818 176.300 -0.009 0.000 1.166 245 D CA 0.224 54.222 54.000 -0.004 0.000 0.879 245 D CB 1.512 42.313 40.800 0.001 0.000 1.164 245 D HN 0.275 nan 8.370 nan 0.000 0.462 246 V N 3.406 123.307 119.914 -0.022 0.000 2.289 246 V HA 0.169 4.290 4.120 0.001 0.000 0.272 246 V C -0.031 176.053 176.094 -0.016 0.000 1.026 246 V CA -0.538 61.747 62.300 -0.026 0.000 0.807 246 V CB 0.991 32.782 31.823 -0.053 0.000 1.044 246 V HN 0.566 nan 8.190 nan 0.000 0.443 247 D N 2.016 122.417 120.400 0.001 0.000 2.640 247 D HA 0.122 4.763 4.640 0.001 0.000 0.282 247 D C 1.228 177.538 176.300 0.017 0.000 1.558 247 D CA 0.292 54.301 54.000 0.015 0.000 0.820 247 D CB 0.051 40.860 40.800 0.015 0.000 1.243 247 D HN 0.649 nan 8.370 nan 0.000 0.456 248 G N 0.518 109.326 108.800 0.013 0.000 2.309 248 G HA2 -0.042 3.918 3.960 0.001 0.000 0.286 248 G HA3 -0.042 3.918 3.960 0.001 0.000 0.286 248 G C 1.306 176.211 174.900 0.009 0.000 1.002 248 G CA 1.111 46.218 45.100 0.011 0.000 0.786 248 G HN 1.571 nan 8.290 nan 0.000 0.511 249 G N -2.799 106.005 108.800 0.007 0.000 2.176 249 G HA2 0.120 4.081 3.960 0.001 0.000 0.232 249 G HA3 0.120 4.081 3.960 0.001 0.000 0.232 249 G C 1.281 176.187 174.900 0.009 0.000 0.986 249 G CA 1.406 46.510 45.100 0.006 0.000 0.643 249 G HN 1.889 nan 8.290 nan 0.000 0.522 250 R N 0.520 121.028 120.500 0.013 0.000 2.117 250 R HA 0.126 4.467 4.340 0.001 0.000 0.243 250 R C 2.598 178.907 176.300 0.014 0.000 1.143 250 R CA 2.780 58.889 56.100 0.015 0.000 0.968 250 R CB -1.326 28.987 30.300 0.022 0.000 0.863 250 R HN 0.869 nan 8.270 nan 0.000 0.444 251 S N -0.185 115.523 115.700 0.013 0.000 2.561 251 S HA 0.217 4.688 4.470 0.001 0.000 0.225 251 S C 0.924 175.529 174.600 0.009 0.000 0.977 251 S CA -0.014 58.193 58.200 0.012 0.000 0.926 251 S CB -0.419 62.788 63.200 0.011 0.000 0.769 251 S HN 0.529 nan 8.310 nan 0.000 0.533 252 I N 0.000 120.574 120.570 0.007 0.000 2.984 252 I HA 0.000 4.171 4.170 0.001 0.000 0.288 252 I CA 0.000 61.303 61.300 0.005 0.000 1.566 252 I CB 0.000 38.002 38.000 0.004 0.000 1.214 252 I HN 0.000 nan 8.210 nan 0.000 0.494