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 3iej_1_B DATA FIRST_RESID 0 DATA SEQUENCE ALPDSVDWRE KGCVTEVKYQ GScGASWAFS AVGALEAQLK LKTGKLVSLS DATA SEQUENCE AQNLVDcSTE KYGNKGcNGG FMTTAFQYII DNKGIDSDAS YPYKAMDQKc DATA SEQUENCE QYDSKYRAAT CSKYTELPYG REDVLKEAVA NKGPVSVGVD ARHPSFFLYR DATA SEQUENCE SGVYYEPScT QNVNHGVLVV GYGDLNGKEY WLVKNSWGHN FGEEGYIRMA DATA SEQUENCE RNKGNHcGIA SFPSYPEILQ G 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.595 177.584 0.018 0.000 1.274 0 A CA 0.000 52.041 52.037 0.007 0.000 0.836 0 A CB 0.000 19.003 19.000 0.005 0.000 0.831 1 L N 1.587 122.824 121.223 0.023 0.000 2.375 1 L HA 0.569 4.911 4.340 0.002 0.000 0.268 1 L C -1.792 175.114 176.870 0.060 0.000 1.058 1 L CA -2.185 52.686 54.840 0.052 0.000 0.803 1 L CB 1.086 43.179 42.059 0.057 0.000 1.212 1 L HN 0.400 nan 8.230 nan 0.000 0.451 2 P HA -0.033 nan 4.420 nan 0.000 0.266 2 P C 0.077 177.452 177.300 0.125 0.000 1.195 2 P CA -0.111 63.016 63.100 0.046 0.000 0.768 2 P CB 0.483 32.167 31.700 -0.027 0.000 0.838 3 D N 0.679 121.109 120.400 0.050 0.000 2.224 3 D HA -0.068 4.574 4.640 0.002 0.000 0.205 3 D C -0.376 175.976 176.300 0.086 0.000 0.965 3 D CA 0.879 54.917 54.000 0.064 0.000 0.852 3 D CB 0.369 41.164 40.800 -0.008 0.000 0.947 3 D HN 0.250 nan 8.370 nan 0.000 0.494 4 S N -0.605 115.045 115.700 -0.084 0.000 2.541 4 S HA 0.548 5.019 4.470 0.002 0.000 0.280 4 S C -0.825 173.454 174.600 -0.536 0.000 1.112 4 S CA -0.768 57.244 58.200 -0.313 0.000 0.925 4 S CB 2.805 65.884 63.200 -0.203 0.000 1.067 4 S HN 0.045 nan 8.310 nan 0.000 0.479 5 V N 2.231 121.616 119.914 -0.882 0.000 2.789 5 V HA 0.650 4.771 4.120 0.002 0.000 0.311 5 V C -1.336 174.460 176.094 -0.496 0.000 1.073 5 V CA -0.621 61.230 62.300 -0.747 0.000 0.921 5 V CB 2.196 33.481 31.823 -0.896 0.000 1.009 5 V HN 0.898 nan 8.190 nan 0.000 0.426 6 D N 2.178 122.322 120.400 -0.427 0.000 2.375 6 D HA 0.259 4.900 4.640 0.002 0.000 0.241 6 D C -0.008 176.163 176.300 -0.215 0.000 1.361 6 D CA -0.449 53.420 54.000 -0.218 0.000 0.995 6 D CB 1.065 41.782 40.800 -0.138 0.000 1.312 6 D HN 0.475 nan 8.370 nan 0.000 0.576 7 W N 2.539 123.833 121.300 -0.010 0.000 2.525 7 W HA 0.020 4.681 4.660 0.002 0.000 0.259 7 W C 2.077 178.604 176.519 0.014 0.000 1.253 7 W CA 0.072 57.421 57.345 0.007 0.000 1.262 7 W CB 0.209 29.688 29.460 0.031 0.000 1.122 7 W HN 0.303 nan 8.180 nan 0.000 0.607 8 R N 0.350 120.950 120.500 0.167 0.000 2.148 8 R HA -0.127 4.215 4.340 0.002 0.000 0.227 8 R C 1.626 177.963 176.300 0.062 0.000 1.103 8 R CA 1.372 57.536 56.100 0.108 0.000 0.983 8 R CB -0.412 29.907 30.300 0.031 0.000 0.874 8 R HN 0.333 nan 8.270 nan 0.000 0.451 9 E N 0.514 120.721 120.200 0.012 0.000 2.265 9 E HA -0.154 4.198 4.350 0.002 0.000 0.196 9 E C 1.123 177.730 176.600 0.012 0.000 0.996 9 E CA 0.860 57.250 56.400 -0.016 0.000 0.832 9 E CB 0.147 29.800 29.700 -0.078 0.000 0.756 9 E HN 0.032 nan 8.360 nan 0.000 0.491 10 K N -0.444 119.995 120.400 0.065 0.000 2.417 10 K HA 0.111 4.433 4.320 0.002 0.000 0.196 10 K C 0.529 177.211 176.600 0.137 0.000 1.023 10 K CA 0.425 56.784 56.287 0.119 0.000 1.122 10 K CB 0.605 33.247 32.500 0.236 0.000 0.850 10 K HN 0.180 nan 8.250 nan 0.000 0.521 11 G N 0.127 108.997 108.800 0.118 0.000 2.273 11 G HA2 -0.301 3.660 3.960 0.002 0.000 0.280 11 G HA3 -0.301 3.660 3.960 0.002 0.000 0.280 11 G C 0.709 175.680 174.900 0.119 0.000 1.047 11 G CA 0.490 45.653 45.100 0.105 0.000 0.869 11 G HN 0.415 nan 8.290 nan 0.000 0.502 12 C N -0.560 118.837 119.300 0.162 0.000 2.906 12 C HA 0.483 4.945 4.460 0.002 0.000 0.274 12 C C 1.099 176.150 174.990 0.102 0.000 1.257 12 C CA 0.082 59.178 59.018 0.130 0.000 1.695 12 C CB -0.284 27.555 27.740 0.165 0.000 1.958 12 C HN 0.441 nan 8.230 nan 0.000 0.619 13 V N 1.912 121.904 119.914 0.131 0.000 2.444 13 V HA 0.372 4.493 4.120 0.002 0.000 0.294 13 V C 0.592 176.756 176.094 0.117 0.000 1.022 13 V CA -0.302 62.078 62.300 0.134 0.000 0.850 13 V CB 1.607 33.552 31.823 0.204 0.000 0.992 13 V HN 0.463 nan 8.190 nan 0.000 0.426 14 T N 1.229 115.836 114.554 0.089 0.000 2.726 14 T HA 0.296 4.647 4.350 0.002 0.000 0.294 14 T C 0.227 174.979 174.700 0.087 0.000 1.013 14 T CA -0.392 61.757 62.100 0.081 0.000 0.996 14 T CB 0.844 69.750 68.868 0.063 0.000 1.016 14 T HN 0.738 nan 8.240 nan 0.000 0.529 15 E N -0.122 120.131 120.200 0.088 0.000 2.437 15 E HA 0.180 4.531 4.350 0.002 0.000 0.263 15 E C -0.408 176.196 176.600 0.007 0.000 1.030 15 E CA -0.516 55.938 56.400 0.091 0.000 0.934 15 E CB 0.495 30.281 29.700 0.142 0.000 0.943 15 E HN 0.481 nan 8.360 nan 0.000 0.444 16 V N 5.424 125.282 119.914 -0.093 0.000 2.599 16 V HA -0.025 4.096 4.120 0.002 0.000 0.300 16 V C 0.594 176.587 176.094 -0.168 0.000 1.034 16 V CA 0.390 62.550 62.300 -0.233 0.000 1.115 16 V CB 0.667 32.245 31.823 -0.410 0.000 0.934 16 V HN 0.598 nan 8.190 nan 0.000 0.485 17 K N 3.538 123.778 120.400 -0.267 0.000 2.240 17 K HA 0.449 4.771 4.320 0.002 0.000 0.237 17 K C -0.944 175.461 176.600 -0.325 0.000 1.027 17 K CA -0.697 55.397 56.287 -0.321 0.000 0.937 17 K CB 1.344 33.501 32.500 -0.572 0.000 1.171 17 K HN 0.590 nan 8.250 nan 0.000 0.479 18 Y N 1.691 121.735 120.300 -0.427 0.000 2.349 18 Y HA 0.056 4.608 4.550 0.003 0.000 0.324 18 Y C 1.253 177.010 175.900 -0.238 0.000 1.005 18 Y CA -0.289 57.679 58.100 -0.220 0.000 1.240 18 Y CB 1.153 39.604 38.460 -0.016 0.000 1.117 18 Y HN 0.599 nan 8.280 nan 0.000 0.463 19 Q N 4.350 123.865 119.800 -0.476 0.000 2.245 19 Q HA 0.294 4.636 4.340 0.002 0.000 0.201 19 Q C 1.169 177.259 176.000 0.151 0.000 0.955 19 Q CA 0.888 56.635 55.803 -0.093 0.000 0.870 19 Q CB 0.237 28.984 28.738 0.015 0.000 0.945 19 Q HN 0.907 nan 8.270 nan 0.000 0.461 20 G N 1.413 110.054 108.800 -0.265 0.000 2.539 20 G HA2 -0.419 3.543 3.960 0.002 0.000 0.256 20 G HA3 -0.419 3.543 3.960 0.002 0.000 0.256 20 G C 0.579 175.481 174.900 0.004 0.000 1.233 20 G CA 0.867 45.933 45.100 -0.057 0.000 0.936 20 G HN 0.784 nan 8.290 nan 0.000 0.571 21 S N -1.252 114.491 115.700 0.072 0.000 2.607 21 S HA 0.256 4.728 4.470 0.002 0.000 0.224 21 S C 1.201 175.846 174.600 0.075 0.000 0.969 21 S CA 1.214 59.444 58.200 0.050 0.000 0.927 21 S CB -0.538 62.688 63.200 0.042 0.000 0.772 21 S HN 1.823 nan 8.310 nan 0.000 0.533 22 c N 2.409 121.082 118.600 0.121 0.000 2.330 22 c HA 0.783 5.354 4.570 0.002 0.000 0.344 22 c C 1.307 175.508 174.090 0.184 0.000 1.273 22 c CA -0.520 55.890 56.329 0.136 0.000 1.879 22 c CB -0.218 42.371 42.510 0.132 0.000 2.376 22 c HN 0.535 nan 8.230 nan 0.000 0.534 23 G N 4.495 113.396 108.800 0.169 0.000 3.316 23 G HA2 0.427 4.389 3.960 0.002 0.000 0.255 23 G HA3 0.427 4.389 3.960 0.002 0.000 0.255 23 G C 0.747 175.793 174.900 0.244 0.000 0.880 23 G CA 0.436 45.659 45.100 0.205 0.000 1.956 23 G HN 1.317 nan 8.290 nan 0.000 0.634 24 A N 0.705 123.612 122.820 0.145 0.000 2.379 24 A HA 0.300 4.622 4.320 0.002 0.000 0.236 24 A C 2.365 179.761 177.584 -0.313 0.000 1.272 24 A CA 0.811 52.730 52.037 -0.197 0.000 0.886 24 A CB -0.155 18.768 19.000 -0.128 0.000 0.962 24 A HN 0.759 nan 8.150 nan 0.000 0.504 25 S N 0.735 116.422 115.700 -0.022 0.000 2.380 25 S HA -0.276 4.196 4.470 0.002 0.000 0.229 25 S C 1.918 176.393 174.600 -0.209 0.000 1.043 25 S CA 1.555 59.673 58.200 -0.136 0.000 1.038 25 S CB -1.140 61.837 63.200 -0.372 0.000 0.872 25 S HN 0.943 nan 8.310 nan 0.000 0.456 26 W N 2.237 123.393 121.300 -0.240 0.000 2.374 26 W HA 0.133 4.795 4.660 0.003 0.000 0.288 26 W C 2.194 178.545 176.519 -0.279 0.000 1.218 26 W CA 0.797 57.977 57.345 -0.274 0.000 1.245 26 W CB -1.269 28.006 29.460 -0.307 0.000 1.126 26 W HN 0.474 nan 8.180 nan 0.000 0.545 27 A N 0.569 122.710 122.820 -1.132 0.000 1.930 27 A HA 0.025 4.346 4.320 0.002 0.000 0.215 27 A C 1.893 179.049 177.584 -0.714 0.000 1.176 27 A CA 0.947 52.318 52.037 -1.111 0.000 0.632 27 A CB -1.309 16.756 19.000 -1.557 0.000 0.819 27 A HN 0.196 nan 8.150 nan 0.000 0.445 28 F N 0.014 119.663 119.950 -0.501 0.000 2.134 28 F HA -0.156 4.372 4.527 0.002 0.000 0.299 28 F C 2.975 178.611 175.800 -0.273 0.000 1.097 28 F CA 1.508 59.289 58.000 -0.366 0.000 1.264 28 F CB -0.312 38.458 39.000 -0.383 0.000 1.001 28 F HN 0.252 nan 8.300 nan 0.000 0.479 29 S N -0.073 115.566 115.700 -0.102 0.000 2.370 29 S HA -0.242 4.229 4.470 0.002 0.000 0.226 29 S C 2.236 176.812 174.600 -0.040 0.000 1.033 29 S CA 1.295 59.442 58.200 -0.089 0.000 1.011 29 S CB -0.536 62.596 63.200 -0.113 0.000 0.852 29 S HN 0.327 nan 8.310 nan 0.000 0.457 30 A N 1.074 123.820 122.820 -0.122 0.000 1.873 30 A HA -0.010 4.311 4.320 0.002 0.000 0.215 30 A C 2.438 180.069 177.584 0.078 0.000 1.186 30 A CA 1.885 53.871 52.037 -0.085 0.000 0.616 30 A CB -1.194 17.579 19.000 -0.378 0.000 0.823 30 A HN 0.870 nan 8.150 nan 0.000 0.442 31 V N -1.570 118.312 119.914 -0.053 0.000 2.427 31 V HA -0.024 4.097 4.120 0.002 0.000 0.248 31 V C 2.382 178.494 176.094 0.030 0.000 1.051 31 V CA 1.902 64.194 62.300 -0.013 0.000 1.048 31 V CB -1.904 29.864 31.823 -0.091 0.000 0.666 31 V HN 0.419 nan 8.190 nan 0.000 0.456 32 G N 0.438 109.252 108.800 0.023 0.000 2.476 32 G HA2 -0.255 3.707 3.960 0.002 0.000 0.218 32 G HA3 -0.255 3.707 3.960 0.002 0.000 0.218 32 G C 1.737 176.658 174.900 0.035 0.000 1.164 32 G CA 1.692 46.809 45.100 0.028 0.000 0.768 32 G HN 0.934 nan 8.290 nan 0.000 0.560 33 A N -0.067 122.796 122.820 0.072 0.000 1.930 33 A HA 0.173 4.495 4.320 0.002 0.000 0.217 33 A C 2.353 179.943 177.584 0.010 0.000 1.175 33 A CA 1.564 53.634 52.037 0.055 0.000 0.627 33 A CB -0.346 18.749 19.000 0.159 0.000 0.815 33 A HN 0.402 nan 8.150 nan 0.000 0.443 34 L N -0.023 121.237 121.223 0.061 0.000 2.109 34 L HA -0.063 4.279 4.340 0.002 0.000 0.207 34 L C 2.121 178.993 176.870 0.003 0.000 1.086 34 L CA 2.032 56.885 54.840 0.022 0.000 0.760 34 L CB -0.510 41.597 42.059 0.081 0.000 0.910 34 L HN 0.489 nan 8.230 nan 0.000 0.437 35 E N -0.537 119.671 120.200 0.014 0.000 2.118 35 E HA -0.246 4.106 4.350 0.002 0.000 0.195 35 E C 2.177 178.770 176.600 -0.012 0.000 0.992 35 E CA 1.269 57.676 56.400 0.011 0.000 0.804 35 E CB -0.286 29.428 29.700 0.024 0.000 0.741 35 E HN 0.641 nan 8.360 nan 0.000 0.458 36 A N 0.839 123.630 122.820 -0.047 0.000 1.930 36 A HA -0.180 4.142 4.320 0.002 0.000 0.217 36 A C 2.048 179.556 177.584 -0.128 0.000 1.175 36 A CA 1.000 52.975 52.037 -0.103 0.000 0.627 36 A CB -0.156 18.719 19.000 -0.209 0.000 0.815 36 A HN 0.091 nan 8.150 nan 0.000 0.443 37 Q N -0.925 118.804 119.800 -0.117 0.000 2.172 37 Q HA -0.073 4.269 4.340 0.002 0.000 0.200 37 Q C 2.019 177.989 176.000 -0.049 0.000 0.964 37 Q CA 1.068 56.812 55.803 -0.099 0.000 0.855 37 Q CB -0.486 28.200 28.738 -0.087 0.000 0.918 37 Q HN 0.597 nan 8.270 nan 0.000 0.444 38 L N 1.229 122.436 121.223 -0.027 0.000 2.072 38 L HA -0.091 4.250 4.340 0.002 0.000 0.205 38 L C 2.262 179.134 176.870 0.002 0.000 1.079 38 L CA 1.697 56.535 54.840 -0.004 0.000 0.752 38 L CB -0.363 41.703 42.059 0.011 0.000 0.906 38 L HN -0.031 nan 8.230 nan 0.000 0.436 39 K N -0.513 119.887 120.400 0.001 0.000 2.026 39 K HA -0.156 4.165 4.320 0.002 0.000 0.208 39 K C 2.088 178.698 176.600 0.016 0.000 1.048 39 K CA 1.436 57.733 56.287 0.016 0.000 0.929 39 K CB -0.382 32.134 32.500 0.027 0.000 0.713 39 K HN 0.235 nan 8.250 nan 0.000 0.439 40 L N 1.927 123.147 121.223 -0.006 0.000 2.012 40 L HA -0.189 4.152 4.340 0.002 0.000 0.210 40 L C 2.542 179.418 176.870 0.011 0.000 1.073 40 L CA 1.787 56.629 54.840 0.003 0.000 0.748 40 L CB -0.938 41.098 42.059 -0.039 0.000 0.891 40 L HN 0.225 nan 8.230 nan 0.000 0.431 41 K N -1.098 119.302 120.400 0.000 0.000 2.025 41 K HA -0.147 4.175 4.320 0.002 0.000 0.207 41 K C 1.819 178.427 176.600 0.014 0.000 1.049 41 K CA 1.962 58.253 56.287 0.006 0.000 0.933 41 K CB 0.069 32.570 32.500 0.001 0.000 0.714 41 K HN 0.526 nan 8.250 nan 0.000 0.438 42 T N -4.522 110.041 114.554 0.016 0.000 2.990 42 T HA 0.235 4.587 4.350 0.002 0.000 0.250 42 T C 1.326 176.040 174.700 0.024 0.000 1.041 42 T CA 0.670 62.782 62.100 0.020 0.000 1.010 42 T CB 0.685 69.565 68.868 0.021 0.000 1.003 42 T HN 0.399 nan 8.240 nan 0.000 0.499 43 G N 1.472 110.289 108.800 0.028 0.000 2.205 43 G HA2 -0.247 3.714 3.960 0.002 0.000 0.261 43 G HA3 -0.247 3.714 3.960 0.002 0.000 0.261 43 G C -0.034 174.887 174.900 0.035 0.000 0.980 43 G CA 0.239 45.358 45.100 0.033 0.000 0.632 43 G HN 0.684 nan 8.290 nan 0.000 0.533 44 K N -0.144 120.276 120.400 0.033 0.000 2.172 44 K HA 0.641 4.963 4.320 0.002 0.000 0.276 44 K C -0.433 176.190 176.600 0.038 0.000 1.013 44 K CA -0.878 55.430 56.287 0.036 0.000 0.913 44 K CB 1.729 34.250 32.500 0.035 0.000 1.055 44 K HN 0.071 nan 8.250 nan 0.000 0.461 45 L N 5.041 126.291 121.223 0.044 0.000 2.259 45 L HA 0.296 4.638 4.340 0.002 0.000 0.288 45 L C -1.051 175.848 176.870 0.048 0.000 1.051 45 L CA -0.419 54.449 54.840 0.047 0.000 0.824 45 L CB 1.042 43.134 42.059 0.055 0.000 1.206 45 L HN 0.425 nan 8.230 nan 0.000 0.429 46 V N 2.364 122.306 119.914 0.047 0.000 2.588 46 V HA 0.603 4.724 4.120 0.002 0.000 0.304 46 V C 0.100 176.225 176.094 0.051 0.000 1.042 46 V CA -0.444 61.887 62.300 0.051 0.000 0.877 46 V CB 1.927 33.782 31.823 0.053 0.000 0.996 46 V HN 0.703 nan 8.190 nan 0.000 0.425 47 S N 6.431 122.164 115.700 0.055 0.000 2.515 47 S HA 0.398 4.870 4.470 0.002 0.000 0.285 47 S C 0.031 174.660 174.600 0.048 0.000 1.265 47 S CA -0.079 58.153 58.200 0.054 0.000 1.079 47 S CB -0.381 62.858 63.200 0.064 0.000 0.877 47 S HN 0.657 nan 8.310 nan 0.000 0.493 48 L N 2.317 123.559 121.223 0.032 0.000 2.416 48 L HA 0.402 4.744 4.340 0.002 0.000 0.262 48 L C 0.882 177.737 176.870 -0.025 0.000 1.093 48 L CA -0.614 54.237 54.840 0.020 0.000 0.801 48 L CB 0.865 42.935 42.059 0.019 0.000 1.191 48 L HN 0.450 nan 8.230 nan 0.000 0.459 49 S N 0.356 116.033 115.700 -0.038 0.000 2.416 49 S HA 0.275 4.746 4.470 0.002 0.000 0.302 49 S C 0.950 175.383 174.600 -0.278 0.000 1.120 49 S CA -0.201 57.923 58.200 -0.127 0.000 1.067 49 S CB 0.753 63.882 63.200 -0.119 0.000 1.057 49 S HN 0.666 nan 8.310 nan 0.000 0.518 50 A N 4.399 126.992 122.820 -0.378 0.000 1.933 50 A HA -0.125 4.197 4.320 0.002 0.000 0.218 50 A C 2.059 179.313 177.584 -0.550 0.000 1.175 50 A CA 1.695 53.337 52.037 -0.659 0.000 0.628 50 A CB -0.630 17.610 19.000 -1.266 0.000 0.814 50 A HN 0.752 nan 8.150 nan 0.000 0.444 51 Q N 0.323 119.893 119.800 -0.384 0.000 2.119 51 Q HA -0.142 4.199 4.340 0.002 0.000 0.201 51 Q C 1.825 177.408 176.000 -0.696 0.000 0.972 51 Q CA 1.966 57.525 55.803 -0.407 0.000 0.847 51 Q CB -0.591 27.972 28.738 -0.292 0.000 0.903 51 Q HN 0.807 nan 8.270 nan 0.000 0.433 52 N N -1.104 116.993 118.700 -1.005 0.000 2.137 52 N HA -0.182 4.560 4.740 0.002 0.000 0.190 52 N C 1.498 176.753 175.510 -0.425 0.000 1.017 52 N CA 1.122 53.701 53.050 -0.785 0.000 0.859 52 N CB -0.037 38.214 38.487 -0.393 0.000 1.002 52 N HN 0.282 nan 8.380 nan 0.000 0.428 53 L N -0.028 120.935 121.223 -0.433 0.000 2.072 53 L HA -0.089 4.253 4.340 0.002 0.000 0.205 53 L C 2.317 178.986 176.870 -0.336 0.000 1.079 53 L CA 0.524 55.106 54.840 -0.430 0.000 0.752 53 L CB -0.370 41.390 42.059 -0.499 0.000 0.906 53 L HN 0.065 nan 8.230 nan 0.000 0.436 54 V N -0.047 119.639 119.914 -0.379 0.000 2.332 54 V HA -0.296 3.825 4.120 0.002 0.000 0.248 54 V C 1.936 177.984 176.094 -0.077 0.000 1.055 54 V CA 1.972 64.175 62.300 -0.162 0.000 1.038 54 V CB -0.490 31.219 31.823 -0.190 0.000 0.651 54 V HN 0.434 nan 8.190 nan 0.000 0.450 55 D N -1.363 118.958 120.400 -0.131 0.000 2.213 55 D HA -0.028 4.614 4.640 0.002 0.000 0.205 55 D C 1.910 178.178 176.300 -0.053 0.000 0.961 55 D CA 1.262 55.243 54.000 -0.032 0.000 0.853 55 D CB -0.016 40.841 40.800 0.094 0.000 0.967 55 D HN 0.487 nan 8.370 nan 0.000 0.496 56 c N -0.789 117.692 118.600 -0.198 0.000 2.800 56 c HA 0.227 4.799 4.570 0.002 0.000 0.379 56 c C 1.436 175.192 174.090 -0.557 0.000 1.304 56 c CA -0.466 55.678 56.329 -0.308 0.000 1.960 56 c CB -0.047 42.285 42.510 -0.298 0.000 2.599 56 c HN 0.099 nan 8.230 nan 0.000 0.578 57 S N 1.955 117.225 115.700 -0.717 0.000 3.729 57 S HA 0.282 4.753 4.470 0.002 0.000 0.235 57 S C 0.807 175.370 174.600 -0.061 0.000 1.367 57 S CA 0.029 57.898 58.200 -0.552 0.000 0.907 57 S CB -0.493 62.355 63.200 -0.587 0.000 1.471 57 S HN 0.723 nan 8.310 nan 0.000 0.476 58 T N 1.201 115.796 114.554 0.068 0.000 2.983 58 T HA 0.268 4.619 4.350 0.002 0.000 0.225 58 T C 1.399 176.143 174.700 0.073 0.000 0.929 58 T CA 0.138 62.272 62.100 0.056 0.000 1.413 58 T CB -0.418 68.471 68.868 0.035 0.000 2.852 58 T HN 0.517 nan 8.240 nan 0.000 0.430 59 E N 0.889 121.109 120.200 0.033 0.000 2.208 59 E HA -0.057 4.295 4.350 0.002 0.000 0.193 59 E C 1.822 178.402 176.600 -0.034 0.000 0.988 59 E CA 0.471 56.868 56.400 -0.006 0.000 0.828 59 E CB -0.127 29.564 29.700 -0.016 0.000 0.763 59 E HN 0.263 nan 8.360 nan 0.000 0.478 60 K N 0.161 120.529 120.400 -0.052 0.000 2.283 60 K HA -0.122 4.200 4.320 0.002 0.000 0.202 60 K C 0.728 177.080 176.600 -0.414 0.000 1.048 60 K CA 0.998 57.152 56.287 -0.222 0.000 0.948 60 K CB -0.182 32.149 32.500 -0.282 0.000 0.742 60 K HN 0.418 nan 8.250 nan 0.000 0.458 61 Y N -0.239 120.048 120.300 -0.020 0.000 2.485 61 Y HA 0.221 4.773 4.550 0.003 0.000 0.260 61 Y C 1.300 177.171 175.900 -0.049 0.000 1.173 61 Y CA 0.154 58.238 58.100 -0.026 0.000 1.252 61 Y CB 0.597 39.052 38.460 -0.008 0.000 1.123 61 Y HN 0.239 nan 8.280 nan 0.000 0.524 62 G N 0.471 109.287 108.800 0.027 0.000 2.148 62 G HA2 -0.280 3.681 3.960 0.002 0.000 0.254 62 G HA3 -0.280 3.681 3.960 0.002 0.000 0.254 62 G C -0.199 174.710 174.900 0.015 0.000 0.981 62 G CA -0.079 45.040 45.100 0.031 0.000 0.670 62 G HN 0.294 nan 8.290 nan 0.000 0.528 63 N N 0.034 118.679 118.700 -0.091 0.000 2.417 63 N HA 0.559 5.301 4.740 0.002 0.000 0.300 63 N C 0.443 175.822 175.510 -0.219 0.000 1.102 63 N CA -0.479 52.370 53.050 -0.335 0.000 0.886 63 N CB 1.249 39.444 38.487 -0.488 0.000 1.203 63 N HN 0.218 nan 8.380 nan 0.000 0.496 64 K N 0.795 121.033 120.400 -0.270 0.000 2.896 64 K HA 0.251 4.572 4.320 0.002 0.000 0.210 64 K C 0.847 177.442 176.600 -0.007 0.000 1.116 64 K CA -0.374 55.845 56.287 -0.114 0.000 1.050 64 K CB 0.553 32.982 32.500 -0.118 0.000 0.812 64 K HN 0.813 nan 8.250 nan 0.000 0.462 65 G N 1.440 110.305 108.800 0.108 0.000 2.665 65 G HA2 -0.414 3.547 3.960 0.002 0.000 0.326 65 G HA3 -0.414 3.547 3.960 0.002 0.000 0.326 65 G C 1.102 176.176 174.900 0.289 0.000 1.231 65 G CA 0.727 45.977 45.100 0.250 0.000 0.992 65 G HN 0.419 nan 8.290 nan 0.000 0.549 66 c N 1.729 120.416 118.600 0.145 0.000 2.491 66 c HA 0.169 4.740 4.570 0.002 0.000 0.277 66 c C 2.189 176.348 174.090 0.115 0.000 1.455 66 c CA 0.907 57.316 56.329 0.132 0.000 1.758 66 c CB -1.301 41.250 42.510 0.068 0.000 1.745 66 c HN 0.562 nan 8.230 nan 0.000 0.558 67 N N 0.581 119.323 118.700 0.071 0.000 2.270 67 N HA 0.255 4.997 4.740 0.002 0.000 0.198 67 N C 0.718 176.197 175.510 -0.051 0.000 1.117 67 N CA 0.864 53.922 53.050 0.013 0.000 0.845 67 N CB 0.598 39.073 38.487 -0.021 0.000 0.980 67 N HN 0.624 nan 8.380 nan 0.000 0.486 68 G N -1.210 107.569 108.800 -0.036 0.000 2.440 68 G HA2 0.335 4.296 3.960 0.002 0.000 0.684 68 G HA3 0.335 4.296 3.960 0.002 0.000 0.684 68 G C -0.560 173.723 174.900 -1.028 0.000 1.309 68 G CA -0.568 44.336 45.100 -0.326 0.000 0.931 68 G HN 0.460 nan 8.290 nan 0.000 0.612 69 G N -1.587 106.136 108.800 -1.795 0.000 2.341 69 G HA2 0.729 4.691 3.960 0.002 0.000 0.299 69 G HA3 0.729 4.691 3.960 0.002 0.000 0.299 69 G C -1.700 172.151 174.900 -1.748 0.000 1.274 69 G CA -0.407 43.409 45.100 -2.140 0.000 0.853 69 G HN 1.181 nan 8.290 nan 0.000 0.493 70 F N -0.106 119.370 119.950 -0.791 0.000 2.532 70 F HA 0.555 5.084 4.527 0.003 0.000 0.321 70 F C 1.318 176.965 175.800 -0.254 0.000 1.089 70 F CA -0.909 56.858 58.000 -0.388 0.000 0.926 70 F CB 2.391 41.185 39.000 -0.342 0.000 1.168 70 F HN 0.304 nan 8.300 nan 0.000 0.459 71 M N 0.356 119.904 119.600 -0.088 0.000 2.132 71 M HA -0.114 4.367 4.480 0.002 0.000 0.263 71 M C 2.346 178.141 176.300 -0.841 0.000 1.065 71 M CA 2.042 57.074 55.300 -0.446 0.000 1.122 71 M CB -0.876 31.480 32.600 -0.406 0.000 1.365 71 M HN 0.821 nan 8.290 nan 0.000 0.411 72 T N -2.101 112.182 114.554 -0.453 0.000 2.684 72 T HA -0.195 4.156 4.350 0.002 0.000 0.267 72 T C 1.870 176.246 174.700 -0.540 0.000 1.036 72 T CA 2.139 63.909 62.100 -0.550 0.000 1.148 72 T CB -1.389 67.329 68.868 -0.249 0.000 0.863 72 T HN 0.552 nan 8.240 nan 0.000 0.436 73 T N -0.180 114.236 114.554 -0.229 0.000 3.023 73 T HA 0.374 4.726 4.350 0.002 0.000 0.266 73 T C 2.285 176.941 174.700 -0.073 0.000 1.093 73 T CA 0.800 62.882 62.100 -0.030 0.000 1.129 73 T CB -0.666 68.257 68.868 0.091 0.000 0.899 73 T HN 0.549 nan 8.240 nan 0.000 0.491 74 A N 1.381 124.088 122.820 -0.189 0.000 1.877 74 A HA 0.134 4.456 4.320 0.002 0.000 0.216 74 A C 1.930 179.436 177.584 -0.130 0.000 1.186 74 A CA 1.195 53.136 52.037 -0.160 0.000 0.620 74 A CB -1.054 17.852 19.000 -0.158 0.000 0.822 74 A HN 0.468 nan 8.150 nan 0.000 0.443 75 F N -0.128 119.738 119.950 -0.140 0.000 2.134 75 F HA -0.159 4.369 4.527 0.002 0.000 0.299 75 F C 2.531 178.296 175.800 -0.059 0.000 1.097 75 F CA 1.494 59.413 58.000 -0.135 0.000 1.264 75 F CB -1.123 37.719 39.000 -0.264 0.000 1.001 75 F HN 0.280 nan 8.300 nan 0.000 0.479 76 Q N -0.307 119.565 119.800 0.120 0.000 2.050 76 Q HA -0.258 4.084 4.340 0.002 0.000 0.202 76 Q C 2.185 178.246 176.000 0.101 0.000 0.980 76 Q CA 1.825 57.764 55.803 0.227 0.000 0.840 76 Q CB -0.945 27.993 28.738 0.333 0.000 0.898 76 Q HN 0.517 nan 8.270 nan 0.000 0.424 77 Y N 0.195 120.304 120.300 -0.318 0.000 2.114 77 Y HA -0.247 4.304 4.550 0.002 0.000 0.282 77 Y C 1.716 177.469 175.900 -0.245 0.000 1.165 77 Y CA 2.078 59.795 58.100 -0.638 0.000 1.148 77 Y CB -0.332 37.532 38.460 -0.995 0.000 0.972 77 Y HN 0.193 nan 8.280 nan 0.000 0.504 78 I N -0.164 120.222 120.570 -0.307 0.000 2.226 78 I HA -0.327 3.845 4.170 0.002 0.000 0.245 78 I C 2.361 178.351 176.117 -0.212 0.000 1.100 78 I CA 1.660 62.784 61.300 -0.293 0.000 1.374 78 I CB -0.468 37.524 38.000 -0.014 0.000 1.057 78 I HN 0.247 nan 8.210 nan 0.000 0.413 79 I N 0.766 121.296 120.570 -0.066 0.000 2.127 79 I HA -0.330 3.842 4.170 0.002 0.000 0.241 79 I C 2.085 178.159 176.117 -0.072 0.000 1.075 79 I CA 1.552 62.837 61.300 -0.025 0.000 1.334 79 I CB -0.513 37.528 38.000 0.069 0.000 1.040 79 I HN 0.231 nan 8.210 nan 0.000 0.405 80 D N 0.319 120.672 120.400 -0.079 0.000 2.144 80 D HA -0.176 4.466 4.640 0.002 0.000 0.200 80 D C 1.864 178.075 176.300 -0.149 0.000 0.978 80 D CA 1.193 55.167 54.000 -0.043 0.000 0.833 80 D CB -0.490 40.372 40.800 0.102 0.000 0.961 80 D HN 0.261 nan 8.370 nan 0.000 0.470 81 N N 0.654 119.123 118.700 -0.385 0.000 2.494 81 N HA -0.097 4.645 4.740 0.002 0.000 0.182 81 N C -0.204 175.128 175.510 -0.296 0.000 1.076 81 N CA 0.335 53.092 53.050 -0.489 0.000 0.908 81 N CB 0.049 37.854 38.487 -1.136 0.000 0.967 81 N HN -0.066 nan 8.380 nan 0.000 0.449 82 K N -1.590 118.691 120.400 -0.199 0.000 3.129 82 K HA -0.154 4.168 4.320 0.002 0.000 0.273 82 K C -0.092 176.478 176.600 -0.050 0.000 1.123 82 K CA 0.471 56.705 56.287 -0.088 0.000 0.800 82 K CB -1.866 30.614 32.500 -0.033 0.000 1.238 82 K HN 0.469 nan 8.250 nan 0.000 0.492 83 G N -0.141 108.586 108.800 -0.121 0.000 2.328 83 G HA2 0.451 4.412 3.960 0.002 0.000 0.299 83 G HA3 0.451 4.412 3.960 0.002 0.000 0.299 83 G C -1.879 173.006 174.900 -0.024 0.000 1.435 83 G CA -0.645 44.460 45.100 0.008 0.000 0.865 83 G HN 0.121 nan 8.290 nan 0.000 0.601 84 I N 0.107 120.775 120.570 0.164 0.000 2.802 84 I HA 0.447 4.619 4.170 0.002 0.000 0.298 84 I C -1.133 175.181 176.117 0.327 0.000 1.176 84 I CA -1.019 60.438 61.300 0.261 0.000 1.025 84 I CB 2.142 40.220 38.000 0.130 0.000 1.243 84 I HN 0.484 nan 8.210 nan 0.000 0.424 85 D N 4.170 124.801 120.400 0.385 0.000 2.329 85 D HA 0.207 4.848 4.640 0.002 0.000 0.246 85 D C -0.059 176.348 176.300 0.178 0.000 1.111 85 D CA 0.084 54.251 54.000 0.277 0.000 0.941 85 D CB 1.528 42.528 40.800 0.334 0.000 1.169 85 D HN 0.566 nan 8.370 nan 0.000 0.441 86 S N 0.074 115.866 115.700 0.153 0.000 2.573 86 S HA -0.073 4.399 4.470 0.002 0.000 0.277 86 S C 0.933 175.595 174.600 0.104 0.000 1.346 86 S CA -0.449 57.818 58.200 0.111 0.000 1.034 86 S CB 1.095 64.359 63.200 0.107 0.000 0.879 86 S HN 0.415 nan 8.310 nan 0.000 0.528 87 D N 2.269 122.715 120.400 0.076 0.000 2.182 87 D HA -0.095 4.547 4.640 0.002 0.000 0.201 87 D C 1.958 178.310 176.300 0.086 0.000 0.986 87 D CA 1.646 55.692 54.000 0.078 0.000 0.847 87 D CB -0.449 40.394 40.800 0.071 0.000 0.942 87 D HN 0.726 nan 8.370 nan 0.000 0.467 88 A N -0.238 122.623 122.820 0.068 0.000 1.969 88 A HA -0.089 4.232 4.320 0.002 0.000 0.218 88 A C 2.290 179.873 177.584 -0.002 0.000 1.169 88 A CA 1.960 54.022 52.037 0.042 0.000 0.635 88 A CB -0.588 18.438 19.000 0.043 0.000 0.810 88 A HN 0.362 nan 8.150 nan 0.000 0.445 89 S N -3.166 112.528 115.700 -0.010 0.000 2.458 89 S HA 0.095 4.567 4.470 0.002 0.000 0.223 89 S C 0.383 174.943 174.600 -0.066 0.000 1.019 89 S CA 0.420 58.526 58.200 -0.156 0.000 0.937 89 S CB -0.169 62.915 63.200 -0.194 0.000 0.788 89 S HN 0.448 nan 8.310 nan 0.000 0.511 90 Y N 3.420 123.678 120.300 -0.070 0.000 2.628 90 Y HA 0.529 5.080 4.550 0.002 0.000 0.354 90 Y C -3.006 172.895 175.900 0.002 0.000 1.061 90 Y CA -3.540 54.539 58.100 -0.036 0.000 1.251 90 Y CB 1.039 39.499 38.460 0.001 0.000 1.098 90 Y HN 0.133 nan 8.280 nan 0.000 0.626 91 P HA 0.064 nan 4.420 nan 0.000 0.274 91 P C -0.944 176.471 177.300 0.191 0.000 1.237 91 P CA -0.106 63.100 63.100 0.176 0.000 0.793 91 P CB 1.229 32.998 31.700 0.115 0.000 0.977 92 Y N 2.083 122.422 120.300 0.064 0.000 2.393 92 Y HA 0.124 4.675 4.550 0.002 0.000 0.338 92 Y C 1.207 177.154 175.900 0.079 0.000 1.029 92 Y CA 0.409 58.542 58.100 0.055 0.000 1.239 92 Y CB 0.613 39.144 38.460 0.118 0.000 1.170 92 Y HN 0.177 nan 8.280 nan 0.000 0.515 93 K N 4.574 124.694 120.400 -0.467 0.000 2.374 93 K HA 0.319 4.640 4.320 0.002 0.000 0.202 93 K C 0.741 177.075 176.600 -0.444 0.000 1.040 93 K CA 0.501 56.601 56.287 -0.312 0.000 1.085 93 K CB 0.321 32.728 32.500 -0.155 0.000 0.873 93 K HN 0.785 nan 8.250 nan 0.000 0.539 94 A N 1.303 123.521 122.820 -1.003 0.000 2.832 94 A HA -0.238 4.083 4.320 0.002 0.000 0.280 94 A C 0.080 177.526 177.584 -0.230 0.000 1.464 94 A CA 1.382 53.083 52.037 -0.560 0.000 0.804 94 A CB -2.172 16.767 19.000 -0.102 0.000 1.020 94 A HN 0.347 nan 8.150 nan 0.000 0.563 95 M N -0.296 119.163 119.600 -0.236 0.000 2.593 95 M HA 0.449 4.930 4.480 0.002 0.000 0.290 95 M C -0.870 175.376 176.300 -0.090 0.000 1.244 95 M CA -0.728 54.507 55.300 -0.109 0.000 0.857 95 M CB 1.496 34.048 32.600 -0.079 0.000 1.738 95 M HN 0.234 nan 8.290 nan 0.000 0.461 96 D N 2.581 122.957 120.400 -0.039 0.000 2.351 96 D HA 0.258 4.900 4.640 0.002 0.000 0.251 96 D C -0.713 175.581 176.300 -0.010 0.000 1.137 96 D CA 0.279 54.268 54.000 -0.018 0.000 0.879 96 D CB 0.953 41.754 40.800 0.001 0.000 1.181 96 D HN 0.480 nan 8.370 nan 0.000 0.448 97 Q N 0.279 120.083 119.800 0.007 0.000 2.528 97 Q HA 0.536 4.878 4.340 0.002 0.000 0.289 97 Q C 0.015 176.042 176.000 0.045 0.000 1.091 97 Q CA -1.096 54.723 55.803 0.027 0.000 0.797 97 Q CB 1.029 29.795 28.738 0.047 0.000 1.466 97 Q HN 0.391 nan 8.270 nan 0.000 0.436 98 K N 0.184 120.610 120.400 0.042 0.000 2.469 98 K HA 0.076 4.398 4.320 0.002 0.000 0.274 98 K C 0.023 176.677 176.600 0.090 0.000 0.983 98 K CA -0.130 56.187 56.287 0.050 0.000 0.974 98 K CB -0.038 32.482 32.500 0.033 0.000 0.913 98 K HN 0.715 nan 8.250 nan 0.000 0.493 99 c N 2.534 121.195 118.600 0.101 0.000 2.651 99 c HA 0.226 4.797 4.570 0.002 0.000 0.410 99 c C 0.673 174.851 174.090 0.147 0.000 1.372 99 c CA 0.287 56.714 56.329 0.163 0.000 1.707 99 c CB -1.460 41.138 42.510 0.147 0.000 2.501 99 c HN 0.845 nan 8.230 nan 0.000 0.598 100 Q N 3.615 123.509 119.800 0.156 0.000 2.115 100 Q HA 0.148 4.490 4.340 0.002 0.000 0.249 100 Q C -0.671 175.263 176.000 -0.111 0.000 0.830 100 Q CA -0.318 55.433 55.803 -0.088 0.000 1.104 100 Q CB 0.390 28.920 28.738 -0.347 0.000 1.207 100 Q HN 0.886 nan 8.270 nan 0.000 0.464 101 Y N 2.043 122.428 120.300 0.142 0.000 2.717 101 Y HA -0.002 4.550 4.550 0.003 0.000 0.330 101 Y C -0.302 175.669 175.900 0.118 0.000 1.217 101 Y CA 0.463 58.699 58.100 0.226 0.000 1.506 101 Y CB 0.477 39.113 38.460 0.293 0.000 1.268 101 Y HN 0.022 nan 8.280 nan 0.000 0.561 102 D N 3.787 123.785 120.400 -0.671 0.000 2.620 102 D HA 0.113 4.755 4.640 0.002 0.000 0.252 102 D C 0.585 176.458 176.300 -0.711 0.000 1.207 102 D CA 0.099 53.821 54.000 -0.463 0.000 0.884 102 D CB 1.601 42.349 40.800 -0.086 0.000 1.262 102 D HN 0.642 nan 8.370 nan 0.000 0.552 103 S N 3.696 119.095 115.700 -0.502 0.000 2.419 103 S HA -0.239 4.232 4.470 0.002 0.000 0.235 103 S C 1.692 176.200 174.600 -0.154 0.000 1.019 103 S CA 1.150 59.225 58.200 -0.208 0.000 0.982 103 S CB -0.141 63.103 63.200 0.073 0.000 0.789 103 S HN 0.574 nan 8.310 nan 0.000 0.490 104 K N 0.286 120.560 120.400 -0.209 0.000 2.281 104 K HA -0.105 4.216 4.320 0.002 0.000 0.203 104 K C 0.738 177.059 176.600 -0.464 0.000 1.046 104 K CA 1.277 57.364 56.287 -0.334 0.000 0.938 104 K CB -0.257 31.981 32.500 -0.436 0.000 0.737 104 K HN 0.621 nan 8.250 nan 0.000 0.458 105 Y N 0.504 120.741 120.300 -0.105 0.000 2.555 105 Y HA 0.200 4.751 4.550 0.002 0.000 0.259 105 Y C 0.115 176.003 175.900 -0.020 0.000 1.179 105 Y CA -0.715 57.350 58.100 -0.058 0.000 1.230 105 Y CB 0.365 38.787 38.460 -0.063 0.000 1.146 105 Y HN -0.069 nan 8.280 nan 0.000 0.526 106 R N 1.454 121.996 120.500 0.069 0.000 2.486 106 R HA 0.060 4.402 4.340 0.002 0.000 0.303 106 R C 0.791 177.157 176.300 0.110 0.000 0.958 106 R CA 0.753 56.930 56.100 0.130 0.000 1.077 106 R CB 0.518 30.900 30.300 0.137 0.000 0.921 106 R HN 0.355 nan 8.270 nan 0.000 0.406 107 A N 3.706 126.601 122.820 0.124 0.000 2.229 107 A HA 0.409 4.731 4.320 0.002 0.000 0.211 107 A C 0.199 177.828 177.584 0.075 0.000 1.193 107 A CA 0.692 52.785 52.037 0.093 0.000 0.879 107 A CB 0.490 19.547 19.000 0.096 0.000 0.911 107 A HN 0.795 nan 8.150 nan 0.000 0.492 108 A N -2.105 120.764 122.820 0.082 0.000 2.583 108 A HA 0.763 5.084 4.320 0.002 0.000 0.289 108 A C -0.533 177.085 177.584 0.056 0.000 1.151 108 A CA -0.141 51.931 52.037 0.059 0.000 0.695 108 A CB 0.811 19.841 19.000 0.050 0.000 1.290 108 A HN 0.148 nan 8.150 nan 0.000 0.419 109 T N -0.907 113.667 114.554 0.034 0.000 2.864 109 T HA 0.573 4.925 4.350 0.002 0.000 0.299 109 T C -1.695 173.011 174.700 0.009 0.000 1.166 109 T CA -0.122 61.989 62.100 0.018 0.000 1.007 109 T CB 1.375 70.252 68.868 0.016 0.000 1.219 109 T HN 1.509 nan 8.240 nan 0.000 0.506 110 C N 1.730 121.030 119.300 0.000 0.000 2.535 110 C HA 0.709 5.171 4.460 0.002 0.000 0.319 110 C C 1.491 176.481 174.990 0.000 0.000 1.171 110 C CA -0.286 58.732 59.018 0.001 0.000 1.394 110 C CB 0.731 28.489 27.740 0.029 0.000 1.990 110 C HN 0.966 nan 8.230 nan 0.000 0.466 111 S N 2.741 118.434 115.700 -0.011 0.000 2.412 111 S HA 0.184 4.656 4.470 0.002 0.000 0.223 111 S C -0.064 174.527 174.600 -0.015 0.000 1.048 111 S CA 0.620 58.812 58.200 -0.012 0.000 0.954 111 S CB 0.079 63.269 63.200 -0.017 0.000 0.840 111 S HN 0.879 nan 8.310 nan 0.000 0.503 112 K N -0.104 120.277 120.400 -0.032 0.000 2.578 112 K HA 0.544 4.865 4.320 0.002 0.000 0.287 112 K C -1.333 175.220 176.600 -0.079 0.000 1.010 112 K CA -1.085 55.163 56.287 -0.065 0.000 0.889 112 K CB 0.572 32.995 32.500 -0.128 0.000 1.514 112 K HN 0.233 nan 8.250 nan 0.000 0.424 113 Y N -2.253 117.934 120.300 -0.189 0.000 2.633 113 Y HA 0.874 5.426 4.550 0.002 0.000 0.339 113 Y C -1.016 174.684 175.900 -0.334 0.000 1.045 113 Y CA -1.027 56.869 58.100 -0.340 0.000 1.098 113 Y CB 2.337 40.635 38.460 -0.271 0.000 1.296 113 Y HN 0.540 nan 8.280 nan 0.000 0.494 114 T N 1.629 115.908 114.554 -0.459 0.000 2.881 114 T HA 0.319 4.670 4.350 0.002 0.000 0.290 114 T C -1.220 173.358 174.700 -0.203 0.000 1.000 114 T CA -0.879 60.940 62.100 -0.468 0.000 0.978 114 T CB 1.399 69.822 68.868 -0.741 0.000 0.997 114 T HN 0.646 nan 8.240 nan 0.000 0.443 115 E N 2.477 122.668 120.200 -0.014 0.000 2.197 115 E HA 0.472 4.824 4.350 0.002 0.000 0.281 115 E C -0.427 176.223 176.600 0.084 0.000 0.995 115 E CA -0.619 55.847 56.400 0.109 0.000 0.808 115 E CB 1.463 31.264 29.700 0.169 0.000 1.093 115 E HN 0.420 nan 8.360 nan 0.000 0.394 116 L N 3.962 125.253 121.223 0.113 0.000 2.360 116 L HA 0.417 4.759 4.340 0.002 0.000 0.271 116 L C -1.928 174.989 176.870 0.079 0.000 1.057 116 L CA -2.262 52.638 54.840 0.100 0.000 0.803 116 L CB 0.487 42.610 42.059 0.108 0.000 1.207 116 L HN 0.322 nan 8.230 nan 0.000 0.445 117 P HA -0.063 nan 4.420 nan 0.000 0.268 117 P C -0.878 176.459 177.300 0.063 0.000 1.204 117 P CA -0.129 63.014 63.100 0.071 0.000 0.768 117 P CB 0.311 32.049 31.700 0.064 0.000 0.842 118 Y N 2.647 122.882 120.300 -0.108 0.000 2.717 118 Y HA 0.251 4.802 4.550 0.003 0.000 0.330 118 Y C 1.708 177.532 175.900 -0.128 0.000 1.217 118 Y CA 1.728 59.700 58.100 -0.214 0.000 1.506 118 Y CB -0.264 38.021 38.460 -0.292 0.000 1.268 118 Y HN 0.862 nan 8.280 nan 0.000 0.561 119 G N 4.744 113.526 108.800 -0.031 0.000 2.205 119 G HA2 -0.249 3.713 3.960 0.002 0.000 0.261 119 G HA3 -0.249 3.713 3.960 0.002 0.000 0.261 119 G C 0.236 175.177 174.900 0.067 0.000 0.980 119 G CA 0.012 45.159 45.100 0.080 0.000 0.632 119 G HN 0.556 nan 8.290 nan 0.000 0.533 120 R N 0.963 121.492 120.500 0.049 0.000 2.391 120 R HA 0.351 4.693 4.340 0.002 0.000 0.310 120 R C 1.001 177.353 176.300 0.086 0.000 1.174 120 R CA -0.205 55.935 56.100 0.068 0.000 1.118 120 R CB 0.473 30.810 30.300 0.062 0.000 1.134 120 R HN 0.594 nan 8.270 nan 0.000 0.524 121 E N 0.982 121.266 120.200 0.140 0.000 2.285 121 E HA -0.143 4.209 4.350 0.002 0.000 0.194 121 E C 0.889 177.637 176.600 0.248 0.000 0.997 121 E CA 0.904 57.474 56.400 0.283 0.000 0.845 121 E CB 0.356 30.282 29.700 0.377 0.000 0.782 121 E HN 0.527 nan 8.360 nan 0.000 0.491 122 D N 0.867 121.339 120.400 0.120 0.000 2.144 122 D HA -0.132 4.509 4.640 0.002 0.000 0.200 122 D C 1.982 178.330 176.300 0.080 0.000 0.978 122 D CA 0.790 54.828 54.000 0.064 0.000 0.833 122 D CB -0.476 40.344 40.800 0.033 0.000 0.961 122 D HN 0.063 nan 8.370 nan 0.000 0.470 123 V N 0.668 120.635 119.914 0.088 0.000 2.358 123 V HA -0.173 3.949 4.120 0.002 0.000 0.246 123 V C 2.624 178.784 176.094 0.109 0.000 1.047 123 V CA 1.119 63.471 62.300 0.088 0.000 1.035 123 V CB -0.636 31.234 31.823 0.078 0.000 0.658 123 V HN 0.132 nan 8.190 nan 0.000 0.452 124 L N 0.686 121.977 121.223 0.112 0.000 2.012 124 L HA -0.210 4.132 4.340 0.002 0.000 0.210 124 L C 2.461 179.471 176.870 0.233 0.000 1.073 124 L CA 2.322 57.212 54.840 0.084 0.000 0.748 124 L CB -0.849 41.123 42.059 -0.145 0.000 0.891 124 L HN 0.284 nan 8.230 nan 0.000 0.431 125 K N -0.565 120.064 120.400 0.380 0.000 2.044 125 K HA -0.289 4.033 4.320 0.002 0.000 0.210 125 K C 2.174 178.876 176.600 0.170 0.000 1.049 125 K CA 2.052 58.467 56.287 0.214 0.000 0.927 125 K CB -0.282 32.113 32.500 -0.175 0.000 0.713 125 K HN 0.568 nan 8.250 nan 0.000 0.443 126 E N -0.219 120.052 120.200 0.117 0.000 2.058 126 E HA -0.218 4.134 4.350 0.002 0.000 0.194 126 E C 1.806 178.480 176.600 0.123 0.000 0.997 126 E CA 1.164 57.630 56.400 0.111 0.000 0.801 126 E CB -0.163 29.584 29.700 0.077 0.000 0.746 126 E HN 0.443 nan 8.360 nan 0.000 0.450 127 A N 0.523 123.403 122.820 0.101 0.000 1.877 127 A HA -0.152 4.170 4.320 0.002 0.000 0.216 127 A C 2.419 180.032 177.584 0.049 0.000 1.186 127 A CA 1.608 53.645 52.037 -0.001 0.000 0.620 127 A CB -0.749 18.249 19.000 -0.004 0.000 0.822 127 A HN 0.235 nan 8.150 nan 0.000 0.443 128 V N -0.175 119.874 119.914 0.224 0.000 2.407 128 V HA -0.241 3.880 4.120 0.002 0.000 0.248 128 V C 2.982 179.398 176.094 0.537 0.000 1.055 128 V CA 1.925 64.469 62.300 0.406 0.000 1.049 128 V CB -1.233 30.945 31.823 0.591 0.000 0.662 128 V HN 0.623 nan 8.190 nan 0.000 0.455 129 A N 0.195 123.274 122.820 0.432 0.000 1.897 129 A HA -0.129 4.192 4.320 0.002 0.000 0.215 129 A C 1.960 179.718 177.584 0.289 0.000 1.181 129 A CA 1.828 54.062 52.037 0.329 0.000 0.620 129 A CB -0.359 18.812 19.000 0.284 0.000 0.821 129 A HN 0.579 nan 8.150 nan 0.000 0.443 130 N N -1.582 117.246 118.700 0.214 0.000 2.250 130 N HA 0.091 4.833 4.740 0.002 0.000 0.190 130 N C 1.014 176.575 175.510 0.085 0.000 1.116 130 N CA 0.448 53.583 53.050 0.143 0.000 0.881 130 N CB 0.551 39.085 38.487 0.079 0.000 1.006 130 N HN 0.257 nan 8.380 nan 0.000 0.491 131 K N -0.400 120.003 120.400 0.006 0.000 2.424 131 K HA 0.408 4.730 4.320 0.002 0.000 0.200 131 K C 0.991 177.378 176.600 -0.356 0.000 1.279 131 K CA 0.567 56.719 56.287 -0.226 0.000 0.918 131 K CB 1.108 33.237 32.500 -0.617 0.000 1.287 131 K HN 0.155 nan 8.250 nan 0.000 0.502 132 G N 1.171 109.751 108.800 -0.367 0.000 2.346 132 G HA2 0.014 3.975 3.960 0.002 0.000 0.294 132 G HA3 0.014 3.975 3.960 0.002 0.000 0.294 132 G C -3.108 171.442 174.900 -0.584 0.000 1.294 132 G CA -1.130 43.364 45.100 -1.011 0.000 0.962 132 G HN -0.214 nan 8.290 nan 0.000 0.508 133 P HA 0.393 nan 4.420 nan 0.000 0.266 133 P C -0.236 177.027 177.300 -0.061 0.000 1.195 133 P CA -0.128 62.876 63.100 -0.161 0.000 0.768 133 P CB 1.049 32.683 31.700 -0.110 0.000 0.838 134 V N 3.200 123.136 119.914 0.038 0.000 2.448 134 V HA 0.202 4.323 4.120 0.002 0.000 0.295 134 V C 0.229 176.375 176.094 0.087 0.000 1.025 134 V CA -0.478 61.874 62.300 0.087 0.000 0.859 134 V CB 1.671 33.539 31.823 0.075 0.000 0.988 134 V HN 0.432 nan 8.190 nan 0.000 0.431 135 S N 4.043 119.834 115.700 0.153 0.000 2.498 135 S HA 0.440 4.911 4.470 0.002 0.000 0.281 135 S C -0.042 174.600 174.600 0.070 0.000 1.265 135 S CA -0.278 57.995 58.200 0.122 0.000 1.071 135 S CB 0.772 64.106 63.200 0.223 0.000 0.894 135 S HN 0.940 nan 8.310 nan 0.000 0.491 136 V N 1.007 120.920 119.914 -0.003 0.000 3.130 136 V HA 1.027 5.149 4.120 0.002 0.000 0.310 136 V C 0.103 176.167 176.094 -0.050 0.000 1.158 136 V CA -0.931 61.353 62.300 -0.026 0.000 1.029 136 V CB 1.668 33.429 31.823 -0.102 0.000 1.057 136 V HN 0.774 nan 8.190 nan 0.000 0.436 137 G N 0.566 109.353 108.800 -0.020 0.000 2.410 137 G HA2 0.732 4.694 3.960 0.002 0.000 0.330 137 G HA3 0.732 4.694 3.960 0.002 0.000 0.330 137 G C -0.555 174.309 174.900 -0.061 0.000 1.142 137 G CA -0.206 44.871 45.100 -0.039 0.000 0.902 137 G HN 1.823 nan 8.290 nan 0.000 0.491 138 V N -1.178 118.683 119.914 -0.088 0.000 3.074 138 V HA 0.634 4.756 4.120 0.002 0.000 0.314 138 V C -0.913 175.094 176.094 -0.145 0.000 1.117 138 V CA -1.313 60.921 62.300 -0.111 0.000 1.014 138 V CB 2.181 33.927 31.823 -0.128 0.000 1.057 138 V HN 0.551 nan 8.190 nan 0.000 0.438 139 D N 1.737 122.051 120.400 -0.143 0.000 2.422 139 D HA 0.587 5.228 4.640 0.002 0.000 0.227 139 D C 0.645 176.749 176.300 -0.326 0.000 1.190 139 D CA 0.354 54.264 54.000 -0.150 0.000 0.905 139 D CB 1.192 41.977 40.800 -0.024 0.000 1.034 139 D HN 0.923 nan 8.370 nan 0.000 0.507 140 A N 4.546 127.044 122.820 -0.537 0.000 2.387 140 A HA 0.124 4.445 4.320 0.002 0.000 0.234 140 A C 1.150 178.411 177.584 -0.539 0.000 1.253 140 A CA -0.261 51.166 52.037 -1.018 0.000 0.894 140 A CB 0.072 18.314 19.000 -1.263 0.000 0.963 140 A HN 0.468 nan 8.150 nan 0.000 0.508 141 R N 1.113 121.380 120.500 -0.389 0.000 4.518 141 R HA 0.265 4.606 4.340 0.002 0.000 0.243 141 R C -1.228 174.771 176.300 -0.501 0.000 1.720 141 R CA 0.099 56.026 56.100 -0.289 0.000 1.526 141 R CB -0.430 29.712 30.300 -0.263 0.000 1.425 141 R HN 0.597 nan 8.270 nan 0.000 0.787 142 H N -1.612 117.589 119.070 0.218 0.000 2.877 142 H HA 0.152 4.709 4.556 0.002 0.000 0.347 142 H C -1.972 173.619 175.328 0.440 0.000 1.042 142 H CA -1.956 54.266 56.048 0.289 0.000 1.276 142 H CB 2.255 32.189 29.762 0.287 0.000 1.681 142 H HN -0.065 nan 8.280 nan 0.000 0.521 143 P HA -0.276 nan 4.420 nan 0.000 0.216 143 P C 1.581 179.163 177.300 0.469 0.000 1.154 143 P CA 2.234 65.597 63.100 0.438 0.000 0.865 143 P CB 0.210 32.069 31.700 0.266 0.000 0.789 144 S N -2.122 113.852 115.700 0.457 0.000 2.419 144 S HA -0.221 4.251 4.470 0.002 0.000 0.235 144 S C 1.866 176.804 174.600 0.564 0.000 1.019 144 S CA 0.981 59.473 58.200 0.486 0.000 0.982 144 S CB -1.666 61.821 63.200 0.478 0.000 0.789 144 S HN 0.057 nan 8.310 nan 0.000 0.490 145 F N 1.319 121.494 119.950 0.375 0.000 2.074 145 F HA 0.142 4.671 4.527 0.002 0.000 0.293 145 F C 1.903 177.901 175.800 0.330 0.000 1.116 145 F CA 1.165 59.219 58.000 0.090 0.000 1.212 145 F CB -0.431 38.529 39.000 -0.067 0.000 0.998 145 F HN 0.130 nan 8.300 nan 0.000 0.471 146 F N -0.144 120.162 119.950 0.593 0.000 2.154 146 F HA -0.233 4.295 4.527 0.002 0.000 0.301 146 F C 1.817 177.815 175.800 0.331 0.000 1.087 146 F CA 0.925 59.174 58.000 0.415 0.000 1.274 146 F CB -0.734 38.347 39.000 0.135 0.000 1.009 146 F HN -0.065 nan 8.300 nan 0.000 0.485 147 L N -1.044 120.448 121.223 0.449 0.000 2.629 147 L HA 0.022 4.363 4.340 0.002 0.000 0.230 147 L C -0.163 176.812 176.870 0.174 0.000 1.151 147 L CA -0.056 54.945 54.840 0.267 0.000 0.924 147 L CB -1.992 40.201 42.059 0.223 0.000 1.137 147 L HN 0.103 nan 8.230 nan 0.000 0.457 148 Y N 0.163 120.470 120.300 0.011 0.000 2.425 148 Y HA 0.180 4.731 4.550 0.002 0.000 0.331 148 Y C 1.323 177.049 175.900 -0.291 0.000 1.157 148 Y CA 0.286 58.291 58.100 -0.159 0.000 1.372 148 Y CB 0.564 38.801 38.460 -0.371 0.000 1.253 148 Y HN 0.008 nan 8.280 nan 0.000 0.536 149 R N 2.650 122.564 120.500 -0.978 0.000 2.197 149 R HA 0.246 4.587 4.340 0.002 0.000 0.188 149 R C -0.342 175.396 176.300 -0.938 0.000 1.015 149 R CA 0.911 56.573 56.100 -0.731 0.000 1.132 149 R CB -0.323 29.756 30.300 -0.368 0.000 1.134 149 R HN 0.713 nan 8.270 nan 0.000 0.560 150 S N -1.627 113.427 115.700 -1.076 0.000 2.615 150 S HA 0.636 5.107 4.470 0.002 0.000 0.268 150 S C -0.030 174.403 174.600 -0.279 0.000 1.146 150 S CA -0.078 57.774 58.200 -0.580 0.000 0.818 150 S CB 1.962 65.002 63.200 -0.268 0.000 1.111 150 S HN 0.631 nan 8.310 nan 0.000 0.465 151 G N -0.485 108.300 108.800 -0.025 0.000 2.660 151 G HA2 0.068 4.029 3.960 0.002 0.000 0.247 151 G HA3 0.068 4.029 3.960 0.002 0.000 0.247 151 G C -0.914 174.098 174.900 0.187 0.000 1.328 151 G CA -0.483 44.653 45.100 0.060 0.000 0.884 151 G HN 1.777 nan 8.290 nan 0.000 0.531 152 V N 1.110 121.108 119.914 0.140 0.000 2.389 152 V HA 0.381 4.502 4.120 0.002 0.000 0.264 152 V C 0.427 176.679 176.094 0.263 0.000 1.049 152 V CA -0.303 62.100 62.300 0.171 0.000 0.932 152 V CB 0.703 32.611 31.823 0.142 0.000 1.011 152 V HN 0.793 nan 8.190 nan 0.000 0.475 153 Y N 6.277 126.678 120.300 0.168 0.000 2.544 153 Y HA 0.284 4.835 4.550 0.003 0.000 0.330 153 Y C -0.600 175.434 175.900 0.224 0.000 1.136 153 Y CA -0.165 58.039 58.100 0.173 0.000 1.417 153 Y CB 0.154 38.590 38.460 -0.040 0.000 1.229 153 Y HN 0.633 nan 8.280 nan 0.000 0.532 154 Y N 5.741 125.720 120.300 -0.535 0.000 2.315 154 Y HA 0.346 4.897 4.550 0.002 0.000 0.324 154 Y C -1.574 174.035 175.900 -0.484 0.000 1.062 154 Y CA -1.044 56.719 58.100 -0.561 0.000 1.159 154 Y CB 0.944 39.167 38.460 -0.395 0.000 1.145 154 Y HN 0.633 nan 8.280 nan 0.000 0.442 155 E N 8.644 128.377 120.200 -0.778 0.000 2.102 155 E HA 0.476 4.828 4.350 0.002 0.000 0.263 155 E C -2.432 173.869 176.600 -0.499 0.000 0.894 155 E CA -2.924 53.163 56.400 -0.522 0.000 0.746 155 E CB 1.641 31.124 29.700 -0.362 0.000 1.129 155 E HN 0.385 nan 8.360 nan 0.000 0.416 156 P HA -0.155 nan 4.420 nan 0.000 0.217 156 P C 0.507 177.721 177.300 -0.143 0.000 1.151 156 P CA 1.226 64.211 63.100 -0.191 0.000 0.849 156 P CB 0.310 32.002 31.700 -0.014 0.000 0.787 157 S N -2.199 113.392 115.700 -0.183 0.000 2.607 157 S HA -0.014 4.458 4.470 0.002 0.000 0.224 157 S C 0.925 175.395 174.600 -0.216 0.000 0.969 157 S CA -0.059 58.051 58.200 -0.150 0.000 0.927 157 S CB -1.160 61.972 63.200 -0.113 0.000 0.772 157 S HN 0.213 nan 8.310 nan 0.000 0.533 158 c N 3.902 122.304 118.600 -0.331 0.000 2.653 158 c HA 0.392 4.964 4.570 0.002 0.000 0.421 158 c C 1.391 175.439 174.090 -0.071 0.000 1.334 158 c CA -0.227 55.961 56.329 -0.235 0.000 1.885 158 c CB -0.563 41.671 42.510 -0.460 0.000 2.645 158 c HN 0.616 nan 8.230 nan 0.000 0.601 159 T N 2.390 116.973 114.554 0.050 0.000 2.948 159 T HA 0.358 4.709 4.350 0.002 0.000 0.285 159 T C 0.363 175.073 174.700 0.016 0.000 1.019 159 T CA -0.506 61.619 62.100 0.041 0.000 1.013 159 T CB 1.231 70.144 68.868 0.076 0.000 1.117 159 T HN 0.728 nan 8.240 nan 0.000 0.533 160 Q N 0.114 119.941 119.800 0.046 0.000 2.403 160 Q HA 0.146 4.488 4.340 0.002 0.000 0.203 160 Q C -0.298 175.748 176.000 0.075 0.000 0.932 160 Q CA 0.020 55.847 55.803 0.040 0.000 0.945 160 Q CB -0.164 28.638 28.738 0.106 0.000 1.045 160 Q HN 0.638 nan 8.270 nan 0.000 0.511 161 N N 1.177 119.936 118.700 0.097 0.000 2.401 161 N HA 0.138 4.879 4.740 0.002 0.000 0.255 161 N C -0.583 174.972 175.510 0.074 0.000 1.110 161 N CA -0.313 52.811 53.050 0.123 0.000 0.949 161 N CB 1.296 39.844 38.487 0.102 0.000 1.110 161 N HN -0.005 nan 8.380 nan 0.000 0.490 162 V N 0.735 120.714 119.914 0.107 0.000 2.644 162 V HA 0.557 4.679 4.120 0.002 0.000 0.295 162 V C 0.309 176.408 176.094 0.009 0.000 1.053 162 V CA -0.561 61.767 62.300 0.047 0.000 0.987 162 V CB 1.654 33.531 31.823 0.089 0.000 1.006 162 V HN 0.914 nan 8.190 nan 0.000 0.472 163 N N -0.061 118.619 118.700 -0.033 0.000 2.073 163 N HA 0.225 4.966 4.740 0.002 0.000 0.227 163 N C -0.528 174.982 175.510 -0.001 0.000 1.367 163 N CA -0.240 52.785 53.050 -0.042 0.000 0.775 163 N CB -0.225 38.233 38.487 -0.048 0.000 1.234 163 N HN 0.959 nan 8.380 nan 0.000 0.512 164 H N -0.265 118.709 119.070 -0.160 0.000 3.042 164 H HA 0.636 5.194 4.556 0.002 0.000 0.345 164 H C -0.746 174.478 175.328 -0.172 0.000 1.052 164 H CA -0.660 55.277 56.048 -0.184 0.000 1.311 164 H CB 1.526 31.097 29.762 -0.320 0.000 1.810 164 H HN 0.244 nan 8.280 nan 0.000 0.505 165 G N 3.486 111.954 108.800 -0.553 0.000 2.339 165 G HA2 0.524 4.485 3.960 0.002 0.000 0.287 165 G HA3 0.524 4.485 3.960 0.002 0.000 0.287 165 G C -0.437 174.139 174.900 -0.539 0.000 1.163 165 G CA 0.174 45.039 45.100 -0.393 0.000 0.872 165 G HN 0.710 nan 8.290 nan 0.000 0.464 166 V N 0.920 120.640 119.914 -0.323 0.000 3.119 166 V HA 0.752 4.873 4.120 0.002 0.000 0.311 166 V C -0.663 175.347 176.094 -0.139 0.000 1.259 166 V CA -1.398 60.740 62.300 -0.270 0.000 1.067 166 V CB 1.978 33.670 31.823 -0.219 0.000 1.123 166 V HN 0.598 nan 8.190 nan 0.000 0.463 167 L N 1.385 122.548 121.223 -0.100 0.000 2.376 167 L HA 0.593 4.935 4.340 0.002 0.000 0.275 167 L C -0.974 175.924 176.870 0.047 0.000 0.987 167 L CA -0.755 54.073 54.840 -0.021 0.000 0.828 167 L CB 2.027 44.078 42.059 -0.014 0.000 1.249 167 L HN 0.701 nan 8.230 nan 0.000 0.409 168 V N 5.814 125.769 119.914 0.068 0.000 2.405 168 V HA 0.038 4.159 4.120 0.002 0.000 0.264 168 V C 1.006 177.241 176.094 0.235 0.000 1.048 168 V CA -0.153 62.240 62.300 0.155 0.000 0.966 168 V CB 1.106 32.971 31.823 0.071 0.000 1.015 168 V HN 0.694 nan 8.190 nan 0.000 0.477 169 V N 2.114 122.218 119.914 0.317 0.000 3.578 169 V HA 0.788 4.910 4.120 0.002 0.000 0.290 169 V C 0.673 177.033 176.094 0.445 0.000 1.376 169 V CA 0.809 63.342 62.300 0.387 0.000 1.083 169 V CB -0.081 31.969 31.823 0.378 0.000 0.911 169 V HN 0.927 nan 8.190 nan 0.000 0.433 170 G N -0.089 108.952 108.800 0.401 0.000 2.342 170 G HA2 0.574 4.535 3.960 0.002 0.000 0.297 170 G HA3 0.574 4.535 3.960 0.002 0.000 0.297 170 G C -1.713 173.406 174.900 0.365 0.000 1.313 170 G CA -0.155 45.089 45.100 0.240 0.000 0.830 170 G HN 1.015 nan 8.290 nan 0.000 0.506 171 Y N -2.284 118.090 120.300 0.124 0.000 2.624 171 Y HA 0.885 5.437 4.550 0.003 0.000 0.334 171 Y C 0.210 175.890 175.900 -0.366 0.000 1.155 171 Y CA -0.654 57.367 58.100 -0.131 0.000 1.046 171 Y CB 1.264 39.533 38.460 -0.319 0.000 1.316 171 Y HN 1.736 nan 8.280 nan 0.000 0.457 172 G N 0.477 108.872 108.800 -0.674 0.000 2.510 172 G HA2 0.433 4.395 3.960 0.002 0.000 0.277 172 G HA3 0.433 4.395 3.960 0.002 0.000 0.277 172 G C -2.328 172.005 174.900 -0.945 0.000 1.223 172 G CA -0.369 44.329 45.100 -0.670 0.000 0.887 172 G HN 0.882 nan 8.290 nan 0.000 0.485 173 D N -0.986 119.120 120.400 -0.489 0.000 2.977 173 D HA 0.492 5.134 4.640 0.002 0.000 0.220 173 D C -1.142 175.263 176.300 0.175 0.000 1.267 173 D CA -0.474 53.440 54.000 -0.144 0.000 0.884 173 D CB 1.843 42.578 40.800 -0.109 0.000 1.667 173 D HN 0.472 nan 8.370 nan 0.000 0.536 174 L N 4.359 125.736 121.223 0.257 0.000 2.337 174 L HA 0.502 4.844 4.340 0.002 0.000 0.269 174 L C -0.616 176.305 176.870 0.085 0.000 1.018 174 L CA -0.421 54.530 54.840 0.185 0.000 0.876 174 L CB -0.140 42.024 42.059 0.176 0.000 1.236 174 L HN 0.728 nan 8.230 nan 0.000 0.436 175 N N 4.012 122.740 118.700 0.048 0.000 2.714 175 N HA -0.237 4.504 4.740 0.002 0.000 0.252 175 N C 0.985 176.500 175.510 0.008 0.000 1.014 175 N CA 0.593 53.654 53.050 0.019 0.000 0.735 175 N CB -0.824 37.671 38.487 0.013 0.000 0.924 175 N HN 1.098 nan 8.380 nan 0.000 0.540 176 G N -0.829 107.973 108.800 0.003 0.000 2.284 176 G HA2 -0.367 3.595 3.960 0.002 0.000 0.247 176 G HA3 -0.367 3.595 3.960 0.002 0.000 0.247 176 G C 0.030 174.919 174.900 -0.018 0.000 1.012 176 G CA 0.404 45.494 45.100 -0.017 0.000 0.618 176 G HN 0.353 nan 8.290 nan 0.000 0.521 177 K N 2.207 122.614 120.400 0.013 0.000 2.338 177 K HA 0.264 4.585 4.320 0.002 0.000 0.290 177 K C 0.301 176.933 176.600 0.053 0.000 1.069 177 K CA -0.078 56.222 56.287 0.023 0.000 0.941 177 K CB 0.705 33.232 32.500 0.045 0.000 1.023 177 K HN 0.578 nan 8.250 nan 0.000 0.477 178 E N 2.857 123.036 120.200 -0.034 0.000 2.373 178 E HA 0.097 4.448 4.350 0.002 0.000 0.267 178 E C -0.513 176.048 176.600 -0.065 0.000 1.032 178 E CA -0.074 56.241 56.400 -0.143 0.000 0.889 178 E CB 0.441 30.011 29.700 -0.217 0.000 0.984 178 E HN 0.405 nan 8.360 nan 0.000 0.425 179 Y N -0.871 119.360 120.300 -0.116 0.000 2.615 179 Y HA 0.555 5.106 4.550 0.002 0.000 0.341 179 Y C -1.560 174.281 175.900 -0.098 0.000 1.089 179 Y CA -1.760 56.310 58.100 -0.050 0.000 1.049 179 Y CB 0.675 39.178 38.460 0.072 0.000 1.296 179 Y HN 0.437 nan 8.280 nan 0.000 0.470 180 W N 2.692 124.218 121.300 0.377 0.000 2.417 180 W HA 0.594 5.256 4.660 0.002 0.000 0.317 180 W C -0.989 175.803 176.519 0.455 0.000 1.121 180 W CA -0.852 56.698 57.345 0.342 0.000 1.208 180 W CB 1.846 31.455 29.460 0.249 0.000 1.253 180 W HN 0.530 nan 8.180 nan 0.000 0.533 181 L N 5.045 126.672 121.223 0.672 0.000 2.259 181 L HA 0.539 4.881 4.340 0.002 0.000 0.288 181 L C -0.850 176.287 176.870 0.445 0.000 1.051 181 L CA -0.437 54.709 54.840 0.510 0.000 0.824 181 L CB 0.244 42.557 42.059 0.424 0.000 1.206 181 L HN 0.176 nan 8.230 nan 0.000 0.429 182 V N 5.285 125.429 119.914 0.382 0.000 2.417 182 V HA 0.404 4.526 4.120 0.002 0.000 0.291 182 V C 0.099 176.280 176.094 0.144 0.000 1.024 182 V CA -0.847 61.601 62.300 0.246 0.000 0.861 182 V CB 1.460 33.371 31.823 0.147 0.000 0.985 182 V HN 0.683 nan 8.190 nan 0.000 0.436 183 K N 4.712 125.073 120.400 -0.064 0.000 2.227 183 K HA 0.349 4.671 4.320 0.002 0.000 0.280 183 K C -0.227 176.129 176.600 -0.407 0.000 1.041 183 K CA -0.255 55.700 56.287 -0.553 0.000 0.905 183 K CB 0.789 33.012 32.500 -0.461 0.000 1.068 183 K HN 0.860 nan 8.250 nan 0.000 0.470 184 N N 0.708 119.116 118.700 -0.485 0.000 2.563 184 N HA 0.174 4.916 4.740 0.002 0.000 0.288 184 N C -0.594 174.588 175.510 -0.547 0.000 1.246 184 N CA -0.688 52.027 53.050 -0.559 0.000 0.946 184 N CB 1.091 39.096 38.487 -0.803 0.000 1.213 184 N HN 0.559 nan 8.380 nan 0.000 0.578 185 S N 0.032 115.350 115.700 -0.638 0.000 2.499 185 S HA 0.279 4.750 4.470 0.002 0.000 0.238 185 S C -0.770 173.640 174.600 -0.315 0.000 1.205 185 S CA -0.788 57.060 58.200 -0.587 0.000 1.203 185 S CB -0.390 62.340 63.200 -0.782 0.000 0.954 185 S HN 0.554 nan 8.310 nan 0.000 0.484 186 W N 2.141 123.216 121.300 -0.374 0.000 2.771 186 W HA 0.583 5.245 4.660 0.002 0.000 0.412 186 W C 1.159 177.728 176.519 0.085 0.000 0.965 186 W CA -0.635 56.546 57.345 -0.274 0.000 2.045 186 W CB -0.448 28.812 29.460 -0.333 0.000 1.176 186 W HN 0.727 nan 8.180 nan 0.000 0.634 187 G N 0.773 109.752 108.800 0.298 0.000 2.750 187 G HA2 -0.307 3.654 3.960 0.002 0.000 0.228 187 G HA3 -0.307 3.654 3.960 0.002 0.000 0.228 187 G C 0.733 175.772 174.900 0.232 0.000 1.367 187 G CA 0.086 45.392 45.100 0.344 0.000 0.871 187 G HN 0.456 nan 8.290 nan 0.000 0.560 188 H N 0.320 119.503 119.070 0.188 0.000 2.535 188 H HA 0.011 4.569 4.556 0.003 0.000 0.273 188 H C 2.400 177.832 175.328 0.174 0.000 0.983 188 H CA 1.221 57.368 56.048 0.166 0.000 1.238 188 H CB 0.245 30.073 29.762 0.110 0.000 1.412 188 H HN 0.499 nan 8.280 nan 0.000 0.562 189 N N 0.399 119.284 118.700 0.307 0.000 2.467 189 N HA -0.032 4.709 4.740 0.002 0.000 0.184 189 N C 0.081 175.741 175.510 0.251 0.000 1.106 189 N CA -0.135 53.050 53.050 0.225 0.000 0.892 189 N CB 0.179 38.774 38.487 0.181 0.000 0.969 189 N HN 0.108 nan 8.380 nan 0.000 0.454 190 F N 1.629 121.702 119.950 0.204 0.000 2.438 190 F HA 0.406 4.935 4.527 0.002 0.000 0.356 190 F C 1.383 177.295 175.800 0.186 0.000 1.099 190 F CA 0.015 58.152 58.000 0.229 0.000 1.185 190 F CB 0.029 39.241 39.000 0.352 0.000 1.115 190 F HN 0.174 nan 8.300 nan 0.000 0.526 191 G N 5.482 113.864 108.800 -0.697 0.000 2.611 191 G HA2 -0.335 3.626 3.960 0.002 0.000 0.301 191 G HA3 -0.335 3.626 3.960 0.002 0.000 0.301 191 G C -0.220 174.578 174.900 -0.169 0.000 1.233 191 G CA 0.460 45.233 45.100 -0.546 0.000 0.993 191 G HN 0.782 nan 8.290 nan 0.000 0.553 192 E N 1.618 121.827 120.200 0.015 0.000 2.206 192 E HA 0.420 4.771 4.350 0.002 0.000 0.244 192 E C -0.049 176.647 176.600 0.159 0.000 1.055 192 E CA -0.098 56.336 56.400 0.057 0.000 0.970 192 E CB 0.444 30.181 29.700 0.062 0.000 1.256 192 E HN 0.414 nan 8.360 nan 0.000 0.456 193 E N 0.697 120.986 120.200 0.149 0.000 2.694 193 E HA -0.235 4.117 4.350 0.002 0.000 0.272 193 E C 0.722 177.453 176.600 0.217 0.000 1.040 193 E CA 1.082 57.606 56.400 0.207 0.000 0.809 193 E CB -1.659 28.159 29.700 0.196 0.000 1.389 193 E HN 0.978 nan 8.360 nan 0.000 0.413 194 G N -1.657 107.275 108.800 0.220 0.000 2.194 194 G HA2 -0.333 3.629 3.960 0.002 0.000 0.236 194 G HA3 -0.333 3.629 3.960 0.002 0.000 0.236 194 G C -0.111 174.846 174.900 0.095 0.000 0.987 194 G CA 0.250 45.444 45.100 0.156 0.000 0.635 194 G HN 0.202 nan 8.290 nan 0.000 0.520 195 Y N -0.337 120.062 120.300 0.165 0.000 2.487 195 Y HA 0.785 5.336 4.550 0.002 0.000 0.337 195 Y C 0.416 176.395 175.900 0.132 0.000 1.076 195 Y CA -1.131 57.055 58.100 0.143 0.000 1.115 195 Y CB 1.709 40.217 38.460 0.079 0.000 1.235 195 Y HN 0.237 nan 8.280 nan 0.000 0.468 196 I N 2.410 123.093 120.570 0.188 0.000 2.498 196 I HA 0.495 4.667 4.170 0.002 0.000 0.290 196 I C -1.055 175.048 176.117 -0.023 0.000 1.032 196 I CA -0.857 60.333 61.300 -0.184 0.000 1.073 196 I CB 1.021 38.671 38.000 -0.584 0.000 1.251 196 I HN 0.592 nan 8.210 nan 0.000 0.426 197 R N 8.074 128.556 120.500 -0.031 0.000 2.202 197 R HA 0.549 4.891 4.340 0.002 0.000 0.334 197 R C -0.914 175.475 176.300 0.148 0.000 1.036 197 R CA -0.344 55.780 56.100 0.040 0.000 0.878 197 R CB 1.252 31.345 30.300 -0.346 0.000 1.067 197 R HN 0.595 nan 8.270 nan 0.000 0.457 198 M N 1.577 121.375 119.600 0.329 0.000 2.578 198 M HA 0.406 4.887 4.480 0.002 0.000 0.321 198 M C 0.148 176.727 176.300 0.464 0.000 1.182 198 M CA -0.978 54.581 55.300 0.431 0.000 0.965 198 M CB 2.030 34.918 32.600 0.481 0.000 1.694 198 M HN 0.580 nan 8.290 nan 0.000 0.461 199 A N 2.220 125.282 122.820 0.403 0.000 2.546 199 A HA 0.264 4.585 4.320 0.002 0.000 0.243 199 A C -0.130 177.650 177.584 0.326 0.000 1.063 199 A CA 0.318 52.514 52.037 0.265 0.000 0.757 199 A CB 0.017 19.078 19.000 0.102 0.000 0.991 199 A HN 0.879 nan 8.150 nan 0.000 0.503 200 R N 2.408 122.974 120.500 0.111 0.000 2.637 200 R HA 0.387 4.728 4.340 0.002 0.000 0.291 200 R C -0.424 175.859 176.300 -0.029 0.000 0.963 200 R CA -0.563 55.496 56.100 -0.068 0.000 0.901 200 R CB 0.566 30.460 30.300 -0.678 0.000 1.160 200 R HN 0.814 nan 8.270 nan 0.000 0.457 201 N N 2.813 121.544 118.700 0.052 0.000 2.725 201 N HA -0.154 4.588 4.740 0.002 0.000 0.251 201 N C -1.219 174.326 175.510 0.059 0.000 1.031 201 N CA 0.891 53.965 53.050 0.040 0.000 0.720 201 N CB -0.410 38.046 38.487 -0.051 0.000 0.930 201 N HN 0.635 nan 8.380 nan 0.000 0.543 202 K N -0.341 120.140 120.400 0.135 0.000 3.123 202 K HA 0.337 4.658 4.320 0.002 0.000 0.209 202 K C 0.868 177.599 176.600 0.219 0.000 1.132 202 K CA 0.252 56.628 56.287 0.148 0.000 0.992 202 K CB 0.223 32.816 32.500 0.156 0.000 0.773 202 K HN 0.413 nan 8.250 nan 0.000 0.458 203 G N 2.607 111.510 108.800 0.173 0.000 2.248 203 G HA2 -0.313 3.649 3.960 0.002 0.000 0.263 203 G HA3 -0.313 3.649 3.960 0.002 0.000 0.263 203 G C 0.120 175.124 174.900 0.174 0.000 1.082 203 G CA 0.311 45.508 45.100 0.162 0.000 0.863 203 G HN 0.495 nan 8.290 nan 0.000 0.495 204 N N -0.580 118.230 118.700 0.182 0.000 2.727 204 N HA -0.232 4.510 4.740 0.002 0.000 0.251 204 N C 0.138 175.738 175.510 0.150 0.000 1.040 204 N CA 1.393 54.527 53.050 0.139 0.000 0.712 204 N CB -1.745 36.776 38.487 0.057 0.000 0.912 204 N HN 0.966 nan 8.380 nan 0.000 0.545 205 H N 0.715 119.881 119.070 0.160 0.000 3.046 205 H HA 0.120 4.678 4.556 0.002 0.000 0.303 205 H C 1.024 176.433 175.328 0.135 0.000 1.002 205 H CA 1.597 57.738 56.048 0.155 0.000 1.460 205 H CB 0.170 30.072 29.762 0.232 0.000 1.493 205 H HN 0.625 nan 8.280 nan 0.000 0.559 206 c N 2.916 121.252 118.600 -0.439 0.000 4.473 206 c HA -0.213 4.359 4.570 0.002 0.000 0.272 206 c C 1.591 175.622 174.090 -0.097 0.000 1.434 206 c CA 1.026 57.211 56.329 -0.239 0.000 1.761 206 c CB -2.146 40.294 42.510 -0.117 0.000 1.564 206 c HN 1.260 nan 8.230 nan 0.000 0.725 207 G N -0.654 108.094 108.800 -0.086 0.000 2.137 207 G HA2 -0.291 3.671 3.960 0.002 0.000 0.237 207 G HA3 -0.291 3.671 3.960 0.002 0.000 0.237 207 G C 0.427 175.229 174.900 -0.163 0.000 1.002 207 G CA 0.500 45.518 45.100 -0.136 0.000 0.702 207 G HN 1.033 nan 8.290 nan 0.000 0.515 208 I N 0.549 121.053 120.570 -0.111 0.000 2.264 208 I HA 0.122 4.294 4.170 0.002 0.000 0.248 208 I C 2.469 178.424 176.117 -0.270 0.000 1.111 208 I CA 2.755 63.958 61.300 -0.162 0.000 1.382 208 I CB 0.017 37.947 38.000 -0.116 0.000 1.060 208 I HN 0.558 nan 8.210 nan 0.000 0.418 209 A N -1.385 121.280 122.820 -0.259 0.000 2.379 209 A HA 0.213 4.535 4.320 0.002 0.000 0.236 209 A C 2.072 179.397 177.584 -0.432 0.000 1.272 209 A CA 0.551 52.421 52.037 -0.277 0.000 0.886 209 A CB -0.464 18.448 19.000 -0.147 0.000 0.962 209 A HN 0.385 nan 8.150 nan 0.000 0.504 210 S N -0.382 114.943 115.700 -0.625 0.000 2.348 210 S HA 0.098 4.569 4.470 0.002 0.000 0.219 210 S C 0.031 173.870 174.600 -1.268 0.000 1.033 210 S CA 0.963 58.348 58.200 -1.358 0.000 0.974 210 S CB -0.224 62.216 63.200 -1.267 0.000 0.868 210 S HN 0.548 nan 8.310 nan 0.000 0.459 211 F N 1.894 121.712 119.950 -0.221 0.000 2.523 211 F HA 0.432 4.961 4.527 0.002 0.000 0.322 211 F C -2.857 172.922 175.800 -0.034 0.000 1.361 211 F CA -2.627 55.332 58.000 -0.069 0.000 1.151 211 F CB 0.512 39.505 39.000 -0.012 0.000 1.391 211 F HN -0.028 nan 8.300 nan 0.000 0.566 212 P HA 0.397 nan 4.420 nan 0.000 0.274 212 P C -0.378 177.025 177.300 0.172 0.000 1.231 212 P CA -0.247 62.904 63.100 0.084 0.000 0.790 212 P CB 1.585 33.295 31.700 0.017 0.000 0.951 213 S N 0.786 116.619 115.700 0.221 0.000 2.547 213 S HA 0.745 5.216 4.470 0.002 0.000 0.270 213 S C -1.580 173.197 174.600 0.296 0.000 1.150 213 S CA -0.825 57.527 58.200 0.254 0.000 0.850 213 S CB 0.907 64.319 63.200 0.354 0.000 1.118 213 S HN 0.516 nan 8.310 nan 0.000 0.461 214 Y N -0.849 119.491 120.300 0.067 0.000 2.524 214 Y HA 0.924 5.476 4.550 0.002 0.000 0.347 214 Y C -3.329 172.340 175.900 -0.385 0.000 1.005 214 Y CA -2.561 55.452 58.100 -0.145 0.000 1.025 214 Y CB 1.499 39.906 38.460 -0.089 0.000 1.275 214 Y HN 0.575 nan 8.280 nan 0.000 0.460 215 P HA 0.434 nan 4.420 nan 0.000 0.283 215 P C -1.358 175.853 177.300 -0.148 0.000 1.278 215 P CA -0.401 62.349 63.100 -0.585 0.000 0.834 215 P CB 2.400 33.589 31.700 -0.852 0.000 1.150 216 E N -0.066 120.068 120.200 -0.109 0.000 2.314 216 E HA 0.517 4.869 4.350 0.002 0.000 0.272 216 E C -0.851 175.725 176.600 -0.040 0.000 0.884 216 E CA -0.695 55.687 56.400 -0.030 0.000 0.753 216 E CB 2.000 31.709 29.700 0.016 0.000 1.213 216 E HN 0.350 nan 8.360 nan 0.000 0.432 217 I N 3.855 124.409 120.570 -0.026 0.000 2.390 217 I HA 0.295 4.466 4.170 0.002 0.000 0.283 217 I C -0.219 175.892 176.117 -0.009 0.000 1.016 217 I CA -0.504 60.786 61.300 -0.017 0.000 1.151 217 I CB 0.484 38.476 38.000 -0.013 0.000 1.293 217 I HN 0.293 nan 8.210 nan 0.000 0.458 218 L N 4.543 125.762 121.223 -0.007 0.000 2.468 218 L HA 0.296 4.637 4.340 0.002 0.000 0.254 218 L C 0.733 177.603 176.870 -0.000 0.000 1.171 218 L CA -0.516 54.322 54.840 -0.003 0.000 0.809 218 L CB 0.608 42.664 42.059 -0.005 0.000 1.155 218 L HN 0.614 nan 8.230 nan 0.000 0.473 219 Q N 0.538 120.339 119.800 0.002 0.000 2.300 219 Q HA 0.404 4.746 4.340 0.002 0.000 0.280 219 Q C -0.134 175.867 176.000 0.003 0.000 1.033 219 Q CA 0.722 56.528 55.803 0.004 0.000 0.903 219 Q CB 0.643 29.384 28.738 0.005 0.000 1.195 219 Q HN 0.795 nan 8.270 nan 0.000 0.386 220 G N 0.000 108.802 108.800 0.004 0.000 5.446 220 G HA2 0.000 3.962 3.960 0.002 0.000 0.244 220 G HA3 0.000 3.962 3.960 0.002 0.000 0.244 220 G CA 0.000 45.102 45.100 0.004 0.000 0.502 220 G HN 0.000 nan 8.290 nan 0.000 0.925