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 3pyr_1_L DATA FIRST_RESID 5 DATA SEQUENCE DLRPNPGANK RRKRVGRGPG SGHGKTATRG HKGQKSRSGG LKDPRRFEGG DATA SEQUENCE RSTTLMRLPK RGMQGQVPGE IKRPRYQGVN LKDLARFEGE VTPELLVRAG DATA SEQUENCE LLKKGYRLKI LGEGEAKPLK VVAHAFSKSA LEKLKAAGGE PVLLEA 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.300 176.300 -0.000 0.000 2.045 5 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 5 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 6 L N 1.004 122.227 121.223 -0.001 0.000 2.365 6 L HA 0.731 5.071 4.340 -0.000 0.000 0.267 6 L C 1.535 178.405 176.870 -0.001 0.000 1.033 6 L CA -1.029 53.810 54.840 -0.001 0.000 0.802 6 L CB 0.951 43.009 42.059 -0.001 0.000 1.267 6 L HN 0.277 nan 8.230 nan 0.000 0.457 7 R N 0.230 120.729 120.500 -0.001 0.000 2.120 7 R HA 0.103 4.443 4.340 -0.000 0.000 0.234 7 R C -1.740 174.560 176.300 -0.001 0.000 1.123 7 R CA 0.551 56.651 56.100 -0.001 0.000 0.975 7 R CB -1.663 28.636 30.300 -0.001 0.000 0.866 7 R HN 0.577 nan 8.270 nan 0.000 0.446 8 P HA 0.182 nan 4.420 nan 0.000 0.276 8 P C -0.980 176.319 177.300 -0.001 0.000 1.230 8 P CA 0.153 63.252 63.100 -0.001 0.000 0.776 8 P CB 0.668 32.367 31.700 -0.001 0.000 0.888 9 N N 2.285 120.984 118.700 -0.001 0.000 2.814 9 N HA -0.101 4.639 4.740 -0.000 0.000 0.247 9 N C -1.824 173.685 175.510 -0.000 0.000 1.089 9 N CA 0.512 53.562 53.050 -0.001 0.000 0.682 9 N CB -1.318 37.169 38.487 -0.001 0.000 0.970 9 N HN 0.332 nan 8.380 nan 0.000 0.554 10 P HA 0.285 nan 4.420 nan 0.000 0.277 10 P C 0.834 178.134 177.300 -0.000 0.000 1.260 10 P CA 0.375 63.475 63.100 -0.000 0.000 0.878 10 P CB 0.186 31.885 31.700 -0.000 0.000 1.319 11 G N 1.490 110.290 108.800 -0.000 0.000 2.669 11 G HA2 0.143 4.103 3.960 -0.000 0.000 0.227 11 G HA3 0.143 4.103 3.960 -0.000 0.000 0.227 11 G C 0.377 175.277 174.900 -0.000 0.000 1.210 11 G CA 0.143 45.243 45.100 -0.000 0.000 0.855 11 G HN 0.425 nan 8.290 nan 0.000 0.551 12 A N 0.933 123.753 122.820 -0.000 0.000 2.616 12 A HA 0.023 4.343 4.320 -0.000 0.000 0.234 12 A C 1.266 178.851 177.584 0.000 0.000 1.024 12 A CA 0.781 52.818 52.037 0.000 0.000 0.758 12 A CB -0.213 18.788 19.000 0.000 0.000 0.939 12 A HN 1.141 nan 8.150 nan 0.000 0.510 13 N N 1.360 120.060 118.700 0.001 0.000 3.210 13 N HA 0.194 4.934 4.740 -0.000 0.000 0.314 13 N C -0.317 175.193 175.510 0.001 0.000 1.291 13 N CA -0.064 52.987 53.050 0.001 0.000 1.202 13 N CB -0.260 38.227 38.487 0.001 0.000 1.475 13 N HN 0.647 nan 8.380 nan 0.000 0.554 14 K N -0.029 120.372 120.400 0.001 0.000 3.239 14 K HA -0.211 4.109 4.320 -0.000 0.000 0.270 14 K C 0.177 176.778 176.600 0.001 0.000 1.083 14 K CA 0.284 56.572 56.287 0.001 0.000 0.782 14 K CB -0.852 31.649 32.500 0.001 0.000 1.290 14 K HN 0.705 nan 8.250 nan 0.000 0.474 15 R N -0.967 119.534 120.500 0.001 0.000 2.333 15 R HA 0.042 4.382 4.340 -0.000 0.000 0.082 15 R C 1.200 177.501 176.300 0.002 0.000 0.528 15 R CA -0.079 56.022 56.100 0.002 0.000 0.877 15 R CB -0.175 30.126 30.300 0.002 0.000 1.050 15 R HN 0.107 nan 8.270 nan 0.000 0.526 16 R N 2.141 122.642 120.500 0.001 0.000 2.061 16 R HA 0.059 4.399 4.340 -0.000 0.000 0.230 16 R C -0.361 175.940 176.300 0.001 0.000 1.140 16 R CA 1.741 57.841 56.100 0.001 0.000 0.940 16 R CB -0.172 30.129 30.300 0.001 0.000 0.839 16 R HN 0.165 nan 8.270 nan 0.000 0.429 17 K N 1.306 121.706 120.400 0.001 0.000 4.418 17 K HA -0.168 4.152 4.320 -0.000 0.000 0.285 17 K C -0.145 176.456 176.600 0.001 0.000 0.874 17 K CA 0.391 56.678 56.287 0.001 0.000 0.844 17 K CB -0.610 31.891 32.500 0.001 0.000 1.691 17 K HN 0.298 nan 8.250 nan 0.000 0.433 18 R N 1.144 121.645 120.500 0.000 0.000 4.218 18 R HA -0.043 4.297 4.340 -0.000 0.000 0.208 18 R C 0.616 176.915 176.300 -0.000 0.000 2.100 18 R CA 0.502 56.602 56.100 0.000 0.000 1.727 18 R CB -0.472 29.828 30.300 -0.000 0.000 1.186 18 R HN 0.260 nan 8.270 nan 0.000 0.645 19 V N -0.804 119.110 119.914 0.000 0.000 2.054 19 V HA 0.220 4.340 4.120 -0.000 0.000 0.243 19 V C 0.963 177.057 176.094 -0.001 0.000 1.480 19 V CA -0.671 61.629 62.300 -0.000 0.000 1.440 19 V CB -0.229 31.595 31.823 0.001 0.000 1.489 19 V HN 0.209 nan 8.190 nan 0.000 0.502 20 G N 4.214 113.013 108.800 -0.002 0.000 2.483 20 G HA2 0.389 4.349 3.960 -0.000 0.000 0.248 20 G HA3 0.389 4.349 3.960 -0.000 0.000 0.248 20 G C 0.323 175.220 174.900 -0.006 0.000 1.248 20 G CA -0.885 44.213 45.100 -0.004 0.000 0.838 20 G HN 0.937 nan 8.290 nan 0.000 0.566 21 R N 0.935 121.428 120.500 -0.012 0.000 2.357 21 R HA 0.514 4.854 4.340 -0.000 0.000 0.296 21 R C 0.036 176.326 176.300 -0.018 0.000 1.052 21 R CA -0.501 55.589 56.100 -0.017 0.000 0.988 21 R CB 1.161 31.443 30.300 -0.030 0.000 1.025 21 R HN 0.445 nan 8.270 nan 0.000 0.469 22 G N 3.263 112.055 108.800 -0.013 0.000 2.468 22 G HA2 0.345 4.305 3.960 -0.000 0.000 0.320 22 G HA3 0.345 4.305 3.960 -0.000 0.000 0.320 22 G C -1.863 173.027 174.900 -0.015 0.000 1.137 22 G CA -1.521 43.572 45.100 -0.011 0.000 0.984 22 G HN 0.476 nan 8.290 nan 0.000 0.462 23 P HA 0.073 nan 4.420 nan 0.000 0.229 23 P C 1.154 178.443 177.300 -0.018 0.000 1.160 23 P CA 0.511 63.592 63.100 -0.031 0.000 0.777 23 P CB 0.664 32.342 31.700 -0.037 0.000 0.814 24 G N -0.390 108.404 108.800 -0.009 0.000 2.547 24 G HA2 0.414 4.374 3.960 -0.000 0.000 0.327 24 G HA3 0.414 4.374 3.960 -0.000 0.000 0.327 24 G C 0.414 175.316 174.900 0.004 0.000 1.118 24 G CA 0.016 45.114 45.100 -0.003 0.000 1.022 24 G HN 0.182 nan 8.290 nan 0.000 0.464 25 S N 1.017 116.723 115.700 0.009 0.000 4.471 25 S HA 0.566 5.036 4.470 -0.000 0.000 0.191 25 S C 1.427 176.045 174.600 0.031 0.000 1.128 25 S CA 0.890 59.103 58.200 0.021 0.000 1.153 25 S CB 0.534 63.752 63.200 0.031 0.000 1.583 25 S HN 1.853 nan 8.310 nan 0.000 0.590 26 G N 0.680 109.503 108.800 0.038 0.000 2.367 26 G HA2 0.007 3.967 3.960 -0.000 0.000 0.181 26 G HA3 0.007 3.967 3.960 -0.000 0.000 0.181 26 G C -0.195 174.760 174.900 0.093 0.000 1.000 26 G CA 0.085 45.214 45.100 0.048 0.000 0.693 26 G HN 1.068 nan 8.290 nan 0.000 0.480 27 H N -1.089 117.976 119.070 -0.008 0.000 3.042 27 H HA 0.569 5.125 4.556 -0.000 0.000 0.345 27 H C 0.668 175.989 175.328 -0.011 0.000 1.052 27 H CA 1.031 57.075 56.048 -0.008 0.000 1.311 27 H CB 1.318 31.076 29.762 -0.006 0.000 1.810 27 H HN 1.446 nan 8.280 nan 0.000 0.505 28 G N 3.740 112.374 108.800 -0.277 0.000 3.050 28 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.234 28 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.234 28 G C -1.128 173.711 174.900 -0.102 0.000 1.521 28 G CA -0.318 44.717 45.100 -0.108 0.000 1.090 28 G HN 0.616 nan 8.290 nan 0.000 0.556 29 K N 1.874 122.241 120.400 -0.056 0.000 2.234 29 K HA 0.759 5.079 4.320 -0.000 0.000 0.277 29 K C 0.521 177.098 176.600 -0.039 0.000 1.038 29 K CA 0.398 56.649 56.287 -0.060 0.000 0.888 29 K CB 1.613 34.072 32.500 -0.068 0.000 1.091 29 K HN 0.569 nan 8.250 nan 0.000 0.467 30 T N -0.057 114.474 114.554 -0.038 0.000 1.701 30 T HA 0.266 4.616 4.350 -0.000 0.000 0.180 30 T C 1.555 176.247 174.700 -0.013 0.000 0.686 30 T CA 0.104 62.191 62.100 -0.022 0.000 1.314 30 T CB -0.373 68.478 68.868 -0.029 0.000 3.356 30 T HN 0.414 nan 8.240 nan 0.000 0.410 31 A N 0.889 123.703 122.820 -0.010 0.000 1.849 31 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 31 A C 1.669 179.251 177.584 -0.003 0.000 1.202 31 A CA 2.320 54.354 52.037 -0.004 0.000 0.629 31 A CB -1.350 17.648 19.000 -0.003 0.000 0.834 31 A HN 0.602 nan 8.150 nan 0.000 0.447 32 T N -0.748 113.805 114.554 -0.003 0.000 2.816 32 T HA 0.414 4.764 4.350 -0.000 0.000 0.282 32 T C 0.348 175.047 174.700 -0.002 0.000 0.993 32 T CA -0.724 61.378 62.100 0.003 0.000 0.994 32 T CB 0.238 69.112 68.868 0.010 0.000 1.025 32 T HN 0.462 nan 8.240 nan 0.000 0.529 33 R N 1.233 121.737 120.500 0.008 0.000 2.784 33 R HA 0.269 4.609 4.340 -0.000 0.000 0.266 33 R C 1.973 178.256 176.300 -0.029 0.000 1.044 33 R CA -0.000 56.099 56.100 -0.002 0.000 1.151 33 R CB -0.418 29.898 30.300 0.026 0.000 1.037 33 R HN 0.923 nan 8.270 nan 0.000 0.478 34 G N 1.824 110.566 108.800 -0.098 0.000 2.884 34 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.262 34 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.262 34 G C 0.118 174.876 174.900 -0.235 0.000 1.107 34 G CA 1.736 46.696 45.100 -0.234 0.000 0.739 34 G HN 0.830 nan 8.290 nan 0.000 0.663 35 H N -2.394 116.672 119.070 -0.006 0.000 2.637 35 H HA 0.855 5.411 4.556 -0.000 0.000 0.363 35 H C 0.176 175.501 175.328 -0.005 0.000 1.131 35 H CA -0.708 55.336 56.048 -0.006 0.000 1.183 35 H CB 2.122 31.881 29.762 -0.005 0.000 1.637 35 H HN 0.421 nan 8.280 nan 0.000 0.531 36 K N 0.540 121.025 120.400 0.142 0.000 2.982 36 K HA 0.238 4.558 4.320 -0.000 0.000 0.303 36 K C 0.861 177.487 176.600 0.042 0.000 3.014 36 K CA 0.435 56.769 56.287 0.077 0.000 1.599 36 K CB -0.612 31.929 32.500 0.067 0.000 3.239 36 K HN 0.939 nan 8.250 nan 0.000 0.291 37 G N 1.872 110.691 108.800 0.032 0.000 2.196 37 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.268 37 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.268 37 G C 0.404 175.312 174.900 0.013 0.000 0.975 37 G CA 1.994 47.105 45.100 0.020 0.000 0.648 37 G HN 0.670 nan 8.290 nan 0.000 0.538 38 Q N -2.708 117.100 119.800 0.013 0.000 1.989 38 Q HA 0.802 5.142 4.340 -0.000 0.000 0.166 38 Q C 0.242 176.247 176.000 0.008 0.000 0.536 38 Q CA -0.278 55.530 55.803 0.008 0.000 0.651 38 Q CB 0.832 29.573 28.738 0.006 0.000 1.468 38 Q HN 0.120 nan 8.270 nan 0.000 0.350 39 K N -0.804 119.600 120.400 0.007 0.000 2.818 39 K HA 0.180 4.500 4.320 -0.000 0.000 0.287 39 K C -0.918 175.686 176.600 0.005 0.000 1.061 39 K CA 0.369 56.660 56.287 0.006 0.000 0.858 39 K CB 1.353 33.856 32.500 0.005 0.000 1.456 39 K HN 0.468 nan 8.250 nan 0.000 0.364 40 S N 0.532 116.236 115.700 0.006 0.000 3.358 40 S HA -0.205 4.265 4.470 -0.000 0.000 0.309 40 S C -0.475 174.129 174.600 0.006 0.000 1.247 40 S CA 1.523 59.726 58.200 0.006 0.000 0.961 40 S CB -0.536 62.667 63.200 0.006 0.000 1.074 40 S HN 0.362 nan 8.310 nan 0.000 0.625 41 R N 0.908 121.413 120.500 0.008 0.000 2.287 41 R HA 0.576 4.916 4.340 -0.000 0.000 0.316 41 R C 0.731 177.040 176.300 0.016 0.000 1.050 41 R CA 0.229 56.337 56.100 0.013 0.000 0.983 41 R CB 0.567 30.878 30.300 0.018 0.000 1.140 41 R HN 0.417 nan 8.270 nan 0.000 0.528 42 S N -0.829 114.879 115.700 0.014 0.000 2.323 42 S HA 0.103 4.573 4.470 -0.000 0.000 0.233 42 S C 1.034 175.639 174.600 0.009 0.000 0.898 42 S CA 0.161 58.367 58.200 0.011 0.000 1.321 42 S CB 0.354 63.559 63.200 0.009 0.000 0.921 42 S HN 0.501 nan 8.310 nan 0.000 0.398 43 G N 0.453 109.258 108.800 0.007 0.000 2.351 43 G HA2 0.578 4.538 3.960 -0.000 0.000 0.169 43 G HA3 0.578 4.538 3.960 -0.000 0.000 0.169 43 G C 0.399 175.301 174.900 0.003 0.000 1.484 43 G CA 0.379 45.482 45.100 0.005 0.000 0.715 43 G HN 1.535 nan 8.290 nan 0.000 1.084 44 G N -0.131 108.671 108.800 0.003 0.000 2.158 44 G HA2 0.389 4.349 3.960 -0.000 0.000 0.238 44 G HA3 0.389 4.349 3.960 -0.000 0.000 0.238 44 G C -1.316 173.585 174.900 0.001 0.000 1.723 44 G CA -0.600 44.500 45.100 0.001 0.000 0.911 44 G HN 0.537 nan 8.290 nan 0.000 0.741 45 L N 1.407 122.631 121.223 0.002 0.000 2.456 45 L HA 0.556 4.896 4.340 -0.000 0.000 0.257 45 L C 1.861 178.736 176.870 0.008 0.000 1.162 45 L CA -0.751 54.093 54.840 0.007 0.000 0.808 45 L CB 1.005 43.068 42.059 0.007 0.000 1.136 45 L HN 0.746 nan 8.230 nan 0.000 0.466 46 K N 0.934 121.347 120.400 0.023 0.000 2.155 46 K HA -0.243 4.077 4.320 -0.000 0.000 0.230 46 K C 1.187 177.788 176.600 0.003 0.000 0.880 46 K CA 2.494 58.796 56.287 0.026 0.000 1.043 46 K CB -0.317 32.241 32.500 0.096 0.000 0.619 46 K HN 0.820 nan 8.250 nan 0.000 0.681 47 D N -2.129 118.296 120.400 0.042 0.000 2.652 47 D HA 0.077 4.717 4.640 -0.000 0.000 0.261 47 D C -1.052 175.265 176.300 0.028 0.000 1.024 47 D CA 0.378 54.391 54.000 0.022 0.000 0.958 47 D CB -0.314 40.522 40.800 0.060 0.000 1.113 47 D HN 0.252 nan 8.370 nan 0.000 0.471 48 P HA 0.153 nan 4.420 nan 0.000 0.272 48 P C 1.312 178.667 177.300 0.092 0.000 1.276 48 P CA -0.013 63.139 63.100 0.086 0.000 0.871 48 P CB 0.440 32.172 31.700 0.054 0.000 1.313 49 R N 2.391 122.927 120.500 0.062 0.000 2.249 49 R HA -0.246 4.094 4.340 -0.000 0.000 0.229 49 R C 2.001 178.343 176.300 0.070 0.000 1.104 49 R CA 2.119 58.249 56.100 0.050 0.000 0.876 49 R CB -1.235 29.087 30.300 0.036 0.000 0.871 49 R HN 0.063 nan 8.270 nan 0.000 0.426 50 R N -0.015 120.545 120.500 0.099 0.000 2.193 50 R HA -0.025 4.315 4.340 -0.000 0.000 0.213 50 R C 1.366 177.761 176.300 0.159 0.000 1.055 50 R CA 0.975 57.142 56.100 0.112 0.000 0.995 50 R CB -0.372 30.001 30.300 0.121 0.000 0.893 50 R HN 0.383 nan 8.270 nan 0.000 0.459 51 F N 1.488 121.435 119.950 -0.005 0.000 2.464 51 F HA 0.263 4.790 4.527 -0.000 0.000 0.223 51 F C 0.407 176.204 175.800 -0.005 0.000 1.089 51 F CA -0.125 57.872 58.000 -0.005 0.000 0.972 51 F CB -0.537 38.460 39.000 -0.004 0.000 1.155 51 F HN -0.068 nan 8.300 nan 0.000 0.665 52 E N -0.155 120.175 120.200 0.217 0.000 2.502 52 E HA 0.251 4.601 4.350 -0.000 0.000 0.261 52 E C 0.542 177.129 176.600 -0.022 0.000 0.974 52 E CA 0.989 57.434 56.400 0.075 0.000 0.936 52 E CB 0.836 30.632 29.700 0.161 0.000 0.926 52 E HN 0.580 nan 8.360 nan 0.000 0.459 53 G N 1.868 110.627 108.800 -0.067 0.000 2.687 53 G HA2 0.379 4.339 3.960 -0.000 0.000 0.201 53 G HA3 0.379 4.339 3.960 -0.000 0.000 0.201 53 G C 0.880 175.760 174.900 -0.033 0.000 1.211 53 G CA 0.609 45.683 45.100 -0.043 0.000 0.637 53 G HN 0.968 nan 8.290 nan 0.000 0.900 54 G N 0.079 108.846 108.800 -0.055 0.000 2.352 54 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.204 54 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.204 54 G C 0.723 175.592 174.900 -0.053 0.000 1.004 54 G CA 0.587 45.666 45.100 -0.035 0.000 0.648 54 G HN 0.831 nan 8.290 nan 0.000 0.491 55 R N 0.941 121.402 120.500 -0.065 0.000 2.602 55 R HA 0.694 5.034 4.340 -0.000 0.000 0.237 55 R C 0.172 176.415 176.300 -0.095 0.000 1.219 55 R CA 0.285 56.347 56.100 -0.064 0.000 1.121 55 R CB 0.194 30.464 30.300 -0.050 0.000 1.408 55 R HN 0.170 nan 8.270 nan 0.000 0.559 56 S N 1.426 117.079 115.700 -0.078 0.000 2.670 56 S HA -0.073 4.397 4.470 -0.000 0.000 0.308 56 S C 0.489 175.022 174.600 -0.111 0.000 1.232 56 S CA 0.372 58.519 58.200 -0.089 0.000 1.126 56 S CB 0.031 63.194 63.200 -0.060 0.000 0.897 56 S HN 0.609 nan 8.310 nan 0.000 0.508 57 T N 2.189 116.643 114.554 -0.166 0.000 2.716 57 T HA -0.054 4.296 4.350 -0.000 0.000 0.335 57 T C 1.597 176.234 174.700 -0.105 0.000 1.081 57 T CA 0.382 62.374 62.100 -0.179 0.000 1.073 57 T CB 0.399 69.104 68.868 -0.272 0.000 0.993 57 T HN 0.618 nan 8.240 nan 0.000 0.547 58 T N 2.086 116.592 114.554 -0.081 0.000 3.139 58 T HA -0.016 4.334 4.350 -0.000 0.000 0.267 58 T C 1.575 176.250 174.700 -0.042 0.000 1.164 58 T CA 0.361 62.431 62.100 -0.050 0.000 1.075 58 T CB -0.774 68.073 68.868 -0.034 0.000 0.904 58 T HN 0.480 nan 8.240 nan 0.000 0.540 59 L N 0.829 122.020 121.223 -0.054 0.000 2.814 59 L HA 0.128 4.468 4.340 -0.000 0.000 0.248 59 L C 1.770 178.621 176.870 -0.032 0.000 1.169 59 L CA 1.029 55.846 54.840 -0.039 0.000 0.872 59 L CB -0.547 41.482 42.059 -0.050 0.000 1.029 59 L HN 0.423 nan 8.230 nan 0.000 0.452 60 M N -1.049 118.531 119.600 -0.032 0.000 2.319 60 M HA -0.093 4.387 4.480 -0.000 0.000 0.265 60 M C 0.934 177.224 176.300 -0.017 0.000 1.068 60 M CA 0.524 55.809 55.300 -0.025 0.000 1.118 60 M CB -0.227 32.358 32.600 -0.026 0.000 1.395 60 M HN 0.193 nan 8.290 nan 0.000 0.435 61 R N 2.081 122.572 120.500 -0.015 0.000 2.905 61 R HA 0.285 4.625 4.340 -0.000 0.000 0.273 61 R C -0.389 175.907 176.300 -0.007 0.000 1.033 61 R CA 0.208 56.302 56.100 -0.010 0.000 1.182 61 R CB -0.318 29.977 30.300 -0.007 0.000 1.097 61 R HN 0.125 nan 8.270 nan 0.000 0.504 62 L N -2.482 118.739 121.223 -0.005 0.000 2.401 62 L HA 0.608 4.948 4.340 -0.000 0.000 0.266 62 L C -2.421 174.448 176.870 -0.001 0.000 0.991 62 L CA -2.491 52.347 54.840 -0.003 0.000 0.818 62 L CB 0.832 42.888 42.059 -0.004 0.000 1.321 62 L HN 0.498 nan 8.230 nan 0.000 0.413 63 P HA 0.287 nan 4.420 nan 0.000 0.271 63 P C 0.503 177.804 177.300 0.001 0.000 1.380 63 P CA -0.112 62.989 63.100 0.002 0.000 0.992 63 P CB 0.900 32.602 31.700 0.003 0.000 1.230 64 K N 2.466 122.866 120.400 0.001 0.000 2.116 64 K HA -0.011 4.309 4.320 -0.000 0.000 0.203 64 K C 0.411 177.012 176.600 0.002 0.000 1.052 64 K CA 0.159 56.447 56.287 0.001 0.000 0.952 64 K CB 0.134 32.635 32.500 0.001 0.000 0.729 64 K HN 0.092 nan 8.250 nan 0.000 0.446 65 R N 1.675 122.176 120.500 0.002 0.000 2.976 65 R HA -0.054 4.286 4.340 -0.000 0.000 0.354 65 R C 0.252 176.553 176.300 0.003 0.000 0.794 65 R CA 0.465 56.567 56.100 0.003 0.000 1.085 65 R CB -0.414 29.888 30.300 0.003 0.000 0.896 65 R HN 0.336 nan 8.270 nan 0.000 0.393 66 G N 1.621 110.422 108.800 0.002 0.000 2.588 66 G HA2 0.322 4.282 3.960 -0.000 0.000 0.281 66 G HA3 0.322 4.282 3.960 -0.000 0.000 0.281 66 G C 0.205 175.106 174.900 0.002 0.000 1.236 66 G CA -0.603 44.498 45.100 0.002 0.000 0.969 66 G HN 0.627 nan 8.290 nan 0.000 0.504 67 M N -1.220 118.381 119.600 0.002 0.000 2.811 67 M HA -0.268 4.212 4.480 -0.000 0.000 0.183 67 M C 1.936 178.237 176.300 0.001 0.000 0.618 67 M CA 1.452 56.753 55.300 0.001 0.000 0.633 67 M CB -1.570 31.031 32.600 0.001 0.000 2.305 67 M HN 0.881 nan 8.290 nan 0.000 0.472 68 Q N -1.014 118.786 119.800 0.001 0.000 2.443 68 Q HA 0.244 4.584 4.340 -0.000 0.000 0.213 68 Q C 1.065 177.065 176.000 0.001 0.000 0.982 68 Q CA 1.050 56.854 55.803 0.001 0.000 0.894 68 Q CB 0.074 28.814 28.738 0.002 0.000 0.947 68 Q HN 0.765 nan 8.270 nan 0.000 0.480 69 G N -0.920 107.880 108.800 -0.000 0.000 2.349 69 G HA2 0.403 4.363 3.960 -0.000 0.000 0.294 69 G HA3 0.403 4.363 3.960 -0.000 0.000 0.294 69 G C -2.144 172.754 174.900 -0.002 0.000 1.380 69 G CA -0.690 44.409 45.100 -0.001 0.000 0.811 69 G HN 0.099 nan 8.290 nan 0.000 0.519 70 Q N -1.383 118.416 119.800 -0.003 0.000 2.617 70 Q HA 0.466 4.806 4.340 -0.000 0.000 0.270 70 Q C 0.581 176.579 176.000 -0.004 0.000 0.967 70 Q CA -0.328 55.473 55.803 -0.003 0.000 0.887 70 Q CB 1.643 30.379 28.738 -0.004 0.000 1.516 70 Q HN 0.739 nan 8.270 nan 0.000 0.395 71 V N 2.844 122.756 119.914 -0.003 0.000 2.231 71 V HA -0.202 3.918 4.120 -0.000 0.000 0.250 71 V C -0.974 175.117 176.094 -0.005 0.000 1.058 71 V CA 2.497 64.795 62.300 -0.004 0.000 1.022 71 V CB -1.287 30.534 31.823 -0.003 0.000 0.640 71 V HN 0.809 nan 8.190 nan 0.000 0.445 72 P HA 0.163 nan 4.420 nan 0.000 0.226 72 P C 0.811 178.105 177.300 -0.009 0.000 1.153 72 P CA 1.561 64.656 63.100 -0.008 0.000 0.777 72 P CB -0.096 31.599 31.700 -0.008 0.000 0.794 73 G N -0.632 108.163 108.800 -0.009 0.000 2.594 73 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.217 73 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.217 73 G C -0.839 174.054 174.900 -0.013 0.000 1.163 73 G CA -0.387 44.707 45.100 -0.010 0.000 1.074 73 G HN 0.346 nan 8.290 nan 0.000 0.589 74 E N 0.589 120.779 120.200 -0.016 0.000 2.343 74 E HA 0.550 4.900 4.350 -0.000 0.000 0.269 74 E C 0.288 176.873 176.600 -0.025 0.000 1.047 74 E CA -0.532 55.856 56.400 -0.020 0.000 0.874 74 E CB 0.644 30.329 29.700 -0.024 0.000 1.033 74 E HN 0.796 nan 8.360 nan 0.000 0.409 75 I N 1.271 121.825 120.570 -0.026 0.000 2.353 75 I HA 0.365 4.534 4.170 -0.000 0.000 0.293 75 I C -0.009 176.078 176.117 -0.049 0.000 0.992 75 I CA -1.084 60.198 61.300 -0.031 0.000 1.268 75 I CB 0.958 38.945 38.000 -0.021 0.000 1.387 75 I HN 0.214 nan 8.210 nan 0.000 0.478 76 K N 6.757 127.120 120.400 -0.062 0.000 2.294 76 K HA 0.298 4.618 4.320 -0.000 0.000 0.288 76 K C -0.400 176.131 176.600 -0.115 0.000 1.072 76 K CA 0.071 56.298 56.287 -0.101 0.000 0.960 76 K CB 0.069 32.505 32.500 -0.106 0.000 1.043 76 K HN 0.840 nan 8.250 nan 0.000 0.455 77 R N 3.202 123.625 120.500 -0.128 0.000 2.744 77 R HA 0.576 4.916 4.340 -0.000 0.000 0.279 77 R C -2.550 173.651 176.300 -0.166 0.000 0.977 77 R CA -2.283 53.754 56.100 -0.104 0.000 0.906 77 R CB 0.416 30.698 30.300 -0.030 0.000 1.197 77 R HN 0.234 nan 8.270 nan 0.000 0.463 78 P HA 0.072 nan 4.420 nan 0.000 0.264 78 P C -0.960 176.310 177.300 -0.050 0.000 1.193 78 P CA -0.163 62.876 63.100 -0.102 0.000 0.763 78 P CB 0.507 32.255 31.700 0.079 0.000 0.810 79 R N 2.910 123.364 120.500 -0.076 0.000 2.229 79 R HA 0.350 4.690 4.340 -0.000 0.000 0.332 79 R C -0.636 175.596 176.300 -0.113 0.000 0.989 79 R CA -0.465 55.618 56.100 -0.029 0.000 0.842 79 R CB 0.569 30.860 30.300 -0.016 0.000 1.119 79 R HN 0.476 nan 8.270 nan 0.000 0.456 80 Y N 1.692 122.007 120.300 0.025 0.000 2.341 80 Y HA 0.111 4.661 4.550 -0.000 0.000 0.340 80 Y C 0.506 176.406 175.900 0.000 0.000 0.997 80 Y CA -0.478 57.625 58.100 0.005 0.000 1.149 80 Y CB 1.464 39.930 38.460 0.010 0.000 1.171 80 Y HN 0.417 nan 8.280 nan 0.000 0.494 81 Q N 2.804 122.664 119.800 0.100 0.000 2.349 81 Q HA 0.393 4.733 4.340 -0.000 0.000 0.254 81 Q C 0.113 176.154 176.000 0.068 0.000 0.980 81 Q CA -0.419 55.422 55.803 0.063 0.000 0.924 81 Q CB 0.971 29.723 28.738 0.024 0.000 1.209 81 Q HN 0.861 nan 8.270 nan 0.000 0.445 82 G N 3.028 111.862 108.800 0.057 0.000 2.346 82 G HA2 0.321 4.281 3.960 -0.000 0.000 0.275 82 G HA3 0.321 4.281 3.960 -0.000 0.000 0.275 82 G C -0.961 173.955 174.900 0.027 0.000 1.190 82 G CA -0.217 44.906 45.100 0.038 0.000 1.015 82 G HN 0.592 nan 8.290 nan 0.000 0.441 83 V N 4.748 124.673 119.914 0.019 0.000 2.376 83 V HA 0.378 4.498 4.120 -0.000 0.000 0.287 83 V C -0.263 175.838 176.094 0.012 0.000 1.015 83 V CA -1.445 60.867 62.300 0.020 0.000 0.834 83 V CB 1.217 33.056 31.823 0.025 0.000 1.001 83 V HN 0.666 nan 8.190 nan 0.000 0.428 84 N N 4.447 123.159 118.700 0.020 0.000 2.518 84 N HA 0.192 4.932 4.740 -0.000 0.000 0.266 84 N C 1.082 176.601 175.510 0.015 0.000 1.196 84 N CA 0.046 53.105 53.050 0.016 0.000 0.947 84 N CB 1.647 40.145 38.487 0.019 0.000 1.098 84 N HN 0.916 nan 8.380 nan 0.000 0.450 85 L N 1.940 123.167 121.223 0.006 0.000 2.610 85 L HA 0.059 4.399 4.340 -0.000 0.000 0.232 85 L C 1.778 178.644 176.870 -0.007 0.000 1.149 85 L CA 0.495 55.331 54.840 -0.005 0.000 0.872 85 L CB -0.131 41.926 42.059 -0.003 0.000 0.992 85 L HN 0.482 nan 8.230 nan 0.000 0.447 86 K N -0.528 119.876 120.400 0.007 0.000 2.031 86 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 86 K C 1.090 177.703 176.600 0.021 0.000 1.049 86 K CA 1.358 57.651 56.287 0.010 0.000 0.939 86 K CB -0.325 32.183 32.500 0.015 0.000 0.717 86 K HN 0.150 nan 8.250 nan 0.000 0.438 87 D N 0.800 121.225 120.400 0.042 0.000 2.269 87 D HA -0.059 4.581 4.640 -0.000 0.000 0.208 87 D C 1.802 178.174 176.300 0.118 0.000 0.963 87 D CA 0.449 54.498 54.000 0.083 0.000 0.864 87 D CB 0.031 40.885 40.800 0.089 0.000 0.936 87 D HN 0.107 nan 8.370 nan 0.000 0.505 88 L N 0.913 122.161 121.223 0.042 0.000 2.093 88 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 88 L C 2.071 178.771 176.870 -0.283 0.000 1.085 88 L CA 1.289 56.086 54.840 -0.073 0.000 0.755 88 L CB -0.517 41.499 42.059 -0.072 0.000 0.904 88 L HN -0.057 nan 8.230 nan 0.000 0.435 89 A N -0.774 121.961 122.820 -0.143 0.000 2.121 89 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 89 A C 2.395 179.913 177.584 -0.110 0.000 1.154 89 A CA 1.226 53.176 52.037 -0.144 0.000 0.679 89 A CB -0.625 18.334 19.000 -0.068 0.000 0.795 89 A HN 0.492 nan 8.150 nan 0.000 0.458 90 R N -0.300 120.188 120.500 -0.020 0.000 2.103 90 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 90 R C 0.754 177.133 176.300 0.132 0.000 1.132 90 R CA 1.887 58.041 56.100 0.092 0.000 0.925 90 R CB -0.472 29.944 30.300 0.194 0.000 0.842 90 R HN 0.546 nan 8.270 nan 0.000 0.430 91 F N -0.384 119.569 119.950 0.005 0.000 2.380 91 F HA 0.576 5.103 4.527 -0.000 0.000 0.319 91 F C -0.449 175.355 175.800 0.006 0.000 1.113 91 F CA -1.349 56.654 58.000 0.005 0.000 1.056 91 F CB 0.641 39.643 39.000 0.004 0.000 1.289 91 F HN -0.103 nan 8.300 nan 0.000 0.515 92 E N -0.384 119.818 120.200 0.005 0.000 2.331 92 E HA 0.547 4.897 4.350 -0.000 0.000 0.275 92 E C -0.270 176.336 176.600 0.010 0.000 0.895 92 E CA -0.172 56.172 56.400 -0.093 0.000 0.753 92 E CB 1.868 31.536 29.700 -0.052 0.000 1.216 92 E HN 0.992 nan 8.360 nan 0.000 0.434 93 G N 3.662 112.448 108.800 -0.023 0.000 2.467 93 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.103 93 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.103 93 G C -0.740 174.167 174.900 0.011 0.000 1.456 93 G CA 0.076 45.190 45.100 0.023 0.000 1.071 93 G HN 0.398 nan 8.290 nan 0.000 0.307 94 E N 0.822 121.045 120.200 0.039 0.000 2.738 94 E HA 0.420 4.770 4.350 -0.000 0.000 0.347 94 E C -0.490 176.151 176.600 0.067 0.000 1.077 94 E CA -0.529 55.890 56.400 0.033 0.000 0.755 94 E CB 1.441 31.162 29.700 0.034 0.000 1.576 94 E HN 0.823 nan 8.360 nan 0.000 0.379 95 V N 1.821 121.761 119.914 0.044 0.000 2.479 95 V HA 0.555 4.675 4.120 -0.000 0.000 0.281 95 V C 0.146 176.285 176.094 0.076 0.000 1.031 95 V CA 0.415 62.776 62.300 0.101 0.000 1.038 95 V CB 0.352 32.187 31.823 0.021 0.000 0.981 95 V HN 0.591 nan 8.190 nan 0.000 0.478 96 T N 1.952 116.559 114.554 0.089 0.000 2.901 96 T HA 0.644 4.994 4.350 -0.000 0.000 0.293 96 T C -2.142 172.587 174.700 0.049 0.000 1.084 96 T CA -1.893 60.234 62.100 0.044 0.000 1.008 96 T CB 2.071 70.957 68.868 0.029 0.000 1.170 96 T HN 0.322 nan 8.240 nan 0.000 0.509 97 P HA -0.101 nan 4.420 nan 0.000 0.217 97 P C 1.384 178.704 177.300 0.033 0.000 1.148 97 P CA 1.147 64.278 63.100 0.051 0.000 0.828 97 P CB 0.125 31.881 31.700 0.094 0.000 0.783 98 E N -0.370 119.845 120.200 0.025 0.000 2.070 98 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 98 E C 1.672 178.276 176.600 0.007 0.000 1.004 98 E CA 1.432 57.839 56.400 0.013 0.000 0.805 98 E CB -1.051 28.656 29.700 0.012 0.000 0.744 98 E HN 0.043 nan 8.360 nan 0.000 0.451 99 L N -0.148 121.089 121.223 0.023 0.000 2.044 99 L HA -0.082 4.258 4.340 -0.000 0.000 0.205 99 L C 2.210 179.057 176.870 -0.039 0.000 1.075 99 L CA 0.962 55.801 54.840 -0.001 0.000 0.747 99 L CB -0.701 41.401 42.059 0.072 0.000 0.903 99 L HN 0.248 nan 8.230 nan 0.000 0.435 100 L N -1.127 120.109 121.223 0.021 0.000 2.201 100 L HA -0.090 4.250 4.340 -0.000 0.000 0.212 100 L C 2.497 179.357 176.870 -0.015 0.000 1.105 100 L CA 1.267 56.116 54.840 0.016 0.000 0.775 100 L CB -1.018 41.082 42.059 0.068 0.000 0.913 100 L HN 0.185 nan 8.230 nan 0.000 0.440 101 V N -0.420 119.486 119.914 -0.014 0.000 2.825 101 V HA -0.100 4.020 4.120 -0.000 0.000 0.246 101 V C 2.724 178.799 176.094 -0.032 0.000 1.068 101 V CA 0.875 63.164 62.300 -0.019 0.000 1.088 101 V CB -0.024 31.791 31.823 -0.012 0.000 0.733 101 V HN 0.386 nan 8.190 nan 0.000 0.468 102 R N 0.662 121.138 120.500 -0.040 0.000 2.159 102 R HA 0.066 4.406 4.340 -0.000 0.000 0.237 102 R C 0.425 176.685 176.300 -0.066 0.000 1.131 102 R CA 1.340 57.411 56.100 -0.048 0.000 0.982 102 R CB -0.076 30.194 30.300 -0.049 0.000 0.868 102 R HN 0.547 nan 8.270 nan 0.000 0.453 103 A N -1.407 121.358 122.820 -0.091 0.000 2.458 103 A HA 0.512 4.831 4.320 -0.000 0.000 0.304 103 A C -0.243 177.261 177.584 -0.134 0.000 1.026 103 A CA -0.340 51.633 52.037 -0.107 0.000 1.021 103 A CB 0.766 19.689 19.000 -0.130 0.000 1.479 103 A HN 0.394 nan 8.150 nan 0.000 0.385 104 G N 0.397 109.148 108.800 -0.082 0.000 2.168 104 G HA2 0.494 4.454 3.960 -0.000 0.000 0.066 104 G HA3 0.494 4.454 3.960 -0.000 0.000 0.066 104 G C -0.647 174.241 174.900 -0.020 0.000 0.769 104 G CA 0.679 45.743 45.100 -0.060 0.000 1.176 104 G HN 1.858 nan 8.290 nan 0.000 0.423 105 L N -0.234 120.987 121.223 -0.002 0.000 3.524 105 L HA 0.626 4.966 4.340 -0.000 0.000 0.337 105 L C 0.986 177.862 176.870 0.010 0.000 1.330 105 L CA -0.296 54.549 54.840 0.008 0.000 0.966 105 L CB -0.003 42.069 42.059 0.022 0.000 1.395 105 L HN 0.390 nan 8.230 nan 0.000 0.616 106 L N 0.468 121.693 121.223 0.003 0.000 2.187 106 L HA 0.244 4.584 4.340 -0.000 0.000 0.197 106 L C 0.747 177.615 176.870 -0.004 0.000 1.090 106 L CA 0.716 55.557 54.840 0.001 0.000 0.781 106 L CB 0.061 42.120 42.059 -0.000 0.000 0.956 106 L HN 0.543 nan 8.230 nan 0.000 0.463 107 K N 0.923 121.318 120.400 -0.008 0.000 3.239 107 K HA -0.190 4.130 4.320 -0.000 0.000 0.270 107 K C 0.433 177.030 176.600 -0.006 0.000 1.049 107 K CA 0.432 56.715 56.287 -0.007 0.000 0.769 107 K CB -1.068 31.429 32.500 -0.005 0.000 1.305 107 K HN 0.298 nan 8.250 nan 0.000 0.469 108 K N -3.325 117.070 120.400 -0.009 0.000 3.426 108 K HA -0.199 4.121 4.320 -0.000 0.000 0.315 108 K C 0.643 177.242 176.600 -0.001 0.000 1.293 108 K CA 1.407 57.691 56.287 -0.006 0.000 0.955 108 K CB -1.991 30.510 32.500 0.002 0.000 1.238 108 K HN 0.709 nan 8.250 nan 0.000 0.441 109 G N 0.825 109.619 108.800 -0.010 0.000 2.265 109 G HA2 0.004 3.964 3.960 -0.000 0.000 0.240 109 G HA3 0.004 3.964 3.960 -0.000 0.000 0.240 109 G C 0.660 175.537 174.900 -0.038 0.000 1.270 109 G CA 0.166 45.261 45.100 -0.010 0.000 0.901 109 G HN 0.260 nan 8.290 nan 0.000 0.507 110 Y N 2.376 122.569 120.300 -0.177 0.000 2.181 110 Y HA -0.105 4.445 4.550 0.000 0.000 0.284 110 Y C 1.640 177.285 175.900 -0.425 0.000 1.179 110 Y CA 1.764 59.713 58.100 -0.252 0.000 1.179 110 Y CB 0.140 38.449 38.460 -0.253 0.000 0.973 110 Y HN 0.483 nan 8.280 nan 0.000 0.519 111 R N -0.768 119.447 120.500 -0.475 0.000 2.836 111 R HA 0.531 4.871 4.340 -0.000 0.000 0.269 111 R C -2.024 174.092 176.300 -0.307 0.000 1.010 111 R CA -0.784 54.836 56.100 -0.799 0.000 0.930 111 R CB 1.548 31.128 30.300 -1.201 0.000 1.218 111 R HN 0.131 nan 8.270 nan 0.000 0.473 112 L N 0.942 122.147 121.223 -0.029 0.000 2.346 112 L HA 0.630 4.970 4.340 -0.000 0.000 0.276 112 L C -1.104 175.863 176.870 0.161 0.000 1.006 112 L CA -0.473 54.447 54.840 0.133 0.000 0.817 112 L CB 1.266 43.424 42.059 0.164 0.000 1.272 112 L HN 0.582 nan 8.230 nan 0.000 0.421 113 K N 5.708 126.150 120.400 0.071 0.000 2.740 113 K HA 0.324 4.644 4.320 -0.000 0.000 0.246 113 K C -1.103 175.445 176.600 -0.087 0.000 1.021 113 K CA -0.686 55.592 56.287 -0.014 0.000 1.021 113 K CB 0.711 33.263 32.500 0.087 0.000 1.233 113 K HN 0.524 nan 8.250 nan 0.000 0.497 114 I N 2.525 122.967 120.570 -0.214 0.000 2.696 114 I HA 0.441 4.611 4.170 -0.000 0.000 0.284 114 I C -0.533 175.537 176.117 -0.078 0.000 1.129 114 I CA -0.385 60.832 61.300 -0.140 0.000 1.410 114 I CB 0.121 38.019 38.000 -0.170 0.000 1.399 114 I HN 0.444 nan 8.210 nan 0.000 0.579 115 L N 2.211 123.421 121.223 -0.021 0.000 3.002 115 L HA 0.990 5.330 4.340 -0.000 0.000 0.267 115 L C -0.144 176.734 176.870 0.012 0.000 0.997 115 L CA -0.038 54.806 54.840 0.006 0.000 0.961 115 L CB 0.822 42.884 42.059 0.004 0.000 1.502 115 L HN 1.517 nan 8.230 nan 0.000 0.408 116 G N -0.252 108.559 108.800 0.018 0.000 2.508 116 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.220 116 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.220 116 G C -0.451 174.458 174.900 0.014 0.000 1.287 116 G CA 0.064 45.173 45.100 0.015 0.000 0.916 116 G HN 1.085 nan 8.290 nan 0.000 0.574 117 E N 0.401 120.609 120.200 0.012 0.000 2.410 117 E HA 0.450 4.800 4.350 -0.000 0.000 0.255 117 E C 0.709 177.315 176.600 0.010 0.000 1.194 117 E CA 0.681 57.088 56.400 0.011 0.000 0.955 117 E CB 0.465 30.171 29.700 0.010 0.000 0.988 117 E HN 2.180 nan 8.360 nan 0.000 0.461 118 G N 0.602 109.407 108.800 0.008 0.000 2.555 118 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.686 118 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.686 118 G C -1.310 173.592 174.900 0.003 0.000 1.275 118 G CA -0.926 44.177 45.100 0.005 0.000 0.871 118 G HN 0.352 nan 8.290 nan 0.000 0.603 119 E N -0.144 120.054 120.200 -0.002 0.000 2.158 119 E HA 0.598 4.948 4.350 -0.000 0.000 0.271 119 E C 0.378 176.970 176.600 -0.012 0.000 0.911 119 E CA -0.227 56.170 56.400 -0.005 0.000 0.767 119 E CB 1.908 31.605 29.700 -0.004 0.000 1.120 119 E HN 1.241 nan 8.360 nan 0.000 0.405 120 A N 3.586 126.400 122.820 -0.010 0.000 2.396 120 A HA 0.237 4.557 4.320 -0.000 0.000 0.279 120 A C 0.219 177.787 177.584 -0.027 0.000 1.165 120 A CA -0.371 51.656 52.037 -0.017 0.000 0.824 120 A CB 0.054 19.052 19.000 -0.003 0.000 1.100 120 A HN 0.268 nan 8.150 nan 0.000 0.516 121 K N 2.472 122.845 120.400 -0.046 0.000 2.219 121 K HA 0.385 4.705 4.320 -0.000 0.000 0.258 121 K C -2.638 173.935 176.600 -0.044 0.000 1.008 121 K CA -1.610 54.647 56.287 -0.050 0.000 0.928 121 K CB 0.105 32.559 32.500 -0.078 0.000 0.983 121 K HN 0.350 nan 8.250 nan 0.000 0.484 122 P HA 0.218 nan 4.420 nan 0.000 0.275 122 P C -1.165 176.115 177.300 -0.033 0.000 1.276 122 P CA -0.137 62.946 63.100 -0.028 0.000 0.782 122 P CB 0.173 31.861 31.700 -0.021 0.000 0.851 123 L N -0.716 120.490 121.223 -0.029 0.000 2.921 123 L HA 0.463 4.803 4.340 -0.000 0.000 0.261 123 L C -1.381 175.483 176.870 -0.011 0.000 0.984 123 L CA -1.279 53.544 54.840 -0.028 0.000 0.951 123 L CB 1.454 43.480 42.059 -0.054 0.000 1.495 123 L HN -0.080 nan 8.230 nan 0.000 0.414 124 K N 1.255 121.655 120.400 -0.001 0.000 2.383 124 K HA 0.438 4.758 4.320 -0.000 0.000 0.286 124 K C -0.753 175.867 176.600 0.032 0.000 1.051 124 K CA -0.275 56.023 56.287 0.018 0.000 0.974 124 K CB 1.763 34.272 32.500 0.015 0.000 0.968 124 K HN 0.463 nan 8.250 nan 0.000 0.475 125 V N 5.696 125.655 119.914 0.076 0.000 2.284 125 V HA 0.175 4.295 4.120 -0.000 0.000 0.274 125 V C -0.683 175.503 176.094 0.154 0.000 1.023 125 V CA -0.722 61.635 62.300 0.095 0.000 0.808 125 V CB 1.187 33.074 31.823 0.107 0.000 1.035 125 V HN 0.406 nan 8.190 nan 0.000 0.445 126 V N 7.430 127.391 119.914 0.078 0.000 2.439 126 V HA 0.759 4.879 4.120 -0.000 0.000 0.271 126 V C 0.759 176.829 176.094 -0.039 0.000 1.040 126 V CA 0.780 63.113 62.300 0.056 0.000 1.002 126 V CB 0.387 32.209 31.823 -0.001 0.000 1.000 126 V HN 1.085 nan 8.190 nan 0.000 0.477 127 A N 3.198 125.972 122.820 -0.076 0.000 2.524 127 A HA 0.752 5.072 4.320 -0.000 0.000 0.286 127 A C -0.033 177.418 177.584 -0.221 0.000 1.203 127 A CA -0.503 51.384 52.037 -0.250 0.000 0.736 127 A CB 0.995 19.634 19.000 -0.601 0.000 1.322 127 A HN 0.815 nan 8.150 nan 0.000 0.424 128 H N -0.710 118.343 119.070 -0.028 0.000 2.648 128 H HA 0.620 5.176 4.556 -0.000 0.000 0.265 128 H C 0.363 175.811 175.328 0.200 0.000 0.961 128 H CA 1.077 57.198 56.048 0.121 0.000 1.185 128 H CB 0.745 30.584 29.762 0.128 0.000 1.449 128 H HN 0.893 nan 8.280 nan 0.000 0.523 129 A N 0.202 123.102 122.820 0.132 0.000 2.594 129 A HA 0.524 4.844 4.320 -0.000 0.000 0.296 129 A C -1.805 175.708 177.584 -0.118 0.000 1.056 129 A CA -0.690 51.418 52.037 0.118 0.000 0.693 129 A CB 0.629 19.633 19.000 0.006 0.000 1.278 129 A HN 0.117 nan 8.150 nan 0.000 0.408 130 F N 1.001 120.960 119.950 0.015 0.000 2.540 130 F HA 0.623 5.150 4.527 -0.000 0.000 0.317 130 F C 0.952 176.747 175.800 -0.008 0.000 1.104 130 F CA -0.651 57.354 58.000 0.008 0.000 0.913 130 F CB 2.490 41.493 39.000 0.004 0.000 1.170 130 F HN 0.550 nan 8.300 nan 0.000 0.450 131 S N 1.693 117.475 115.700 0.136 0.000 2.572 131 S HA 0.115 4.585 4.470 -0.000 0.000 0.279 131 S C 1.262 175.916 174.600 0.091 0.000 1.341 131 S CA -0.514 57.733 58.200 0.078 0.000 1.043 131 S CB 0.896 64.123 63.200 0.044 0.000 0.887 131 S HN 0.621 nan 8.310 nan 0.000 0.516 132 K N 2.238 122.670 120.400 0.053 0.000 2.020 132 K HA -0.072 4.248 4.320 -0.000 0.000 0.212 132 K C 2.384 179.006 176.600 0.037 0.000 1.050 132 K CA 1.908 58.218 56.287 0.038 0.000 0.929 132 K CB -0.941 31.570 32.500 0.019 0.000 0.714 132 K HN 0.539 nan 8.250 nan 0.000 0.443 133 S N -0.318 115.402 115.700 0.033 0.000 2.423 133 S HA -0.055 4.415 4.470 -0.000 0.000 0.231 133 S C 1.883 176.508 174.600 0.041 0.000 1.014 133 S CA 1.092 59.309 58.200 0.029 0.000 0.965 133 S CB -0.223 62.990 63.200 0.021 0.000 0.785 133 S HN 0.343 nan 8.310 nan 0.000 0.495 134 A N 1.310 124.168 122.820 0.064 0.000 1.970 134 A HA 0.206 4.526 4.320 -0.000 0.000 0.216 134 A C 2.088 179.746 177.584 0.123 0.000 1.170 134 A CA 0.753 52.843 52.037 0.088 0.000 0.645 134 A CB -0.596 18.464 19.000 0.100 0.000 0.816 134 A HN 0.536 nan 8.150 nan 0.000 0.447 135 L N -0.067 121.228 121.223 0.120 0.000 2.201 135 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 135 L C 2.031 178.913 176.870 0.020 0.000 1.105 135 L CA 1.724 56.603 54.840 0.066 0.000 0.775 135 L CB -0.769 41.292 42.059 0.003 0.000 0.913 135 L HN 0.410 nan 8.230 nan 0.000 0.440 136 E N 0.139 120.352 120.200 0.023 0.000 2.028 136 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 136 E C 2.033 178.639 176.600 0.011 0.000 0.988 136 E CA 0.776 57.181 56.400 0.009 0.000 0.799 136 E CB -0.171 29.534 29.700 0.009 0.000 0.755 136 E HN 0.380 nan 8.360 nan 0.000 0.447 137 K N 0.947 121.359 120.400 0.021 0.000 2.063 137 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 137 K C 2.427 179.036 176.600 0.015 0.000 1.048 137 K CA 1.052 57.349 56.287 0.017 0.000 0.928 137 K CB -0.585 31.928 32.500 0.020 0.000 0.713 137 K HN 0.216 nan 8.250 nan 0.000 0.442 138 L N -0.678 120.563 121.223 0.029 0.000 2.179 138 L HA 0.140 4.480 4.340 -0.000 0.000 0.208 138 L C 2.236 179.107 176.870 0.002 0.000 1.096 138 L CA 1.391 56.246 54.840 0.025 0.000 0.779 138 L CB -0.496 41.605 42.059 0.069 0.000 0.922 138 L HN -0.120 nan 8.230 nan 0.000 0.443 139 K N 0.787 121.182 120.400 -0.009 0.000 2.097 139 K HA -0.000 4.320 4.320 -0.000 0.000 0.206 139 K C 1.807 178.396 176.600 -0.019 0.000 1.049 139 K CA 1.113 57.384 56.287 -0.027 0.000 0.933 139 K CB -0.211 32.267 32.500 -0.035 0.000 0.717 139 K HN 0.505 nan 8.250 nan 0.000 0.442 140 A N 0.013 122.826 122.820 -0.011 0.000 2.250 140 A HA 0.279 4.599 4.320 -0.000 0.000 0.208 140 A C 0.310 177.888 177.584 -0.010 0.000 1.254 140 A CA 0.820 52.851 52.037 -0.010 0.000 0.858 140 A CB -0.229 18.767 19.000 -0.006 0.000 0.820 140 A HN 0.298 nan 8.150 nan 0.000 0.484 141 A N -2.021 120.792 122.820 -0.011 0.000 1.888 141 A HA 0.507 4.827 4.320 -0.000 0.000 0.234 141 A C 0.250 177.827 177.584 -0.013 0.000 2.715 141 A CA 0.331 52.361 52.037 -0.012 0.000 2.097 141 A CB -0.685 18.308 19.000 -0.012 0.000 0.367 141 A HN 2.071 nan 8.150 nan 0.000 0.946 142 G N -1.041 107.750 108.800 -0.014 0.000 2.315 142 G HA2 0.662 4.622 3.960 -0.000 0.000 0.294 142 G HA3 0.662 4.622 3.960 -0.000 0.000 0.294 142 G C -0.138 174.751 174.900 -0.017 0.000 1.300 142 G CA 0.301 45.393 45.100 -0.013 0.000 0.843 142 G HN 1.641 nan 8.290 nan 0.000 0.527 143 G N -0.983 107.809 108.800 -0.012 0.000 2.417 143 G HA2 0.629 4.589 3.960 -0.000 0.000 0.334 143 G HA3 0.629 4.589 3.960 -0.000 0.000 0.334 143 G C -0.214 174.668 174.900 -0.031 0.000 1.150 143 G CA -0.161 44.923 45.100 -0.026 0.000 0.923 143 G HN 0.937 nan 8.290 nan 0.000 0.485 144 E N 1.099 121.237 120.200 -0.104 0.000 2.561 144 E HA 0.365 4.715 4.350 -0.000 0.000 0.225 144 E C -2.535 173.942 176.600 -0.206 0.000 1.035 144 E CA -1.754 54.496 56.400 -0.251 0.000 0.904 144 E CB 1.185 30.602 29.700 -0.472 0.000 1.291 144 E HN 0.116 nan 8.360 nan 0.000 0.444 145 P HA 0.018 nan 4.420 nan 0.000 0.277 145 P C -0.014 177.385 177.300 0.165 0.000 1.354 145 P CA -0.332 62.799 63.100 0.052 0.000 0.891 145 P CB 1.006 32.751 31.700 0.075 0.000 1.058 146 V N 4.489 124.447 119.914 0.073 0.000 3.766 146 V HA 0.033 4.153 4.120 -0.000 0.000 0.286 146 V C 0.999 177.156 176.094 0.105 0.000 1.055 146 V CA -0.147 62.265 62.300 0.187 0.000 1.060 146 V CB 0.227 32.092 31.823 0.071 0.000 1.210 146 V HN 0.354 nan 8.190 nan 0.000 0.457 147 L N 1.873 123.140 121.223 0.074 0.000 2.671 147 L HA 0.357 4.697 4.340 -0.000 0.000 0.188 147 L C 0.796 177.646 176.870 -0.033 0.000 1.165 147 L CA 0.094 54.883 54.840 -0.085 0.000 0.926 147 L CB -1.241 40.816 42.059 -0.003 0.000 1.664 147 L HN 0.562 nan 8.230 nan 0.000 0.512 148 L N -2.344 118.865 121.223 -0.023 0.000 2.718 148 L HA 0.439 4.779 4.340 -0.000 0.000 0.152 148 L C 1.019 177.918 176.870 0.049 0.000 1.375 148 L CA 0.398 55.249 54.840 0.017 0.000 2.008 148 L CB -0.872 41.203 42.059 0.028 0.000 2.549 148 L HN 0.898 nan 8.230 nan 0.000 0.557 149 E N -1.581 118.651 120.200 0.053 0.000 2.094 149 E HA 0.312 4.662 4.350 -0.000 0.000 0.254 149 E C 0.285 176.917 176.600 0.054 0.000 1.086 149 E CA 0.542 56.977 56.400 0.058 0.000 1.741 149 E CB -0.457 29.269 29.700 0.044 0.000 3.572 149 E HN 0.866 nan 8.360 nan 0.000 0.995 150 A N 0.000 122.845 122.820 0.042 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 150 A CA 0.000 52.060 52.037 0.038 0.000 0.836 150 A CB 0.000 19.017 19.000 0.029 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486