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 3f1h_1_H DATA FIRST_RESID 12 DATA SEQUENCE PKGVSVEVAP GRVKVKGPKG ELEVPVSPEM RVVVEEGVVR VERPSDERRH DATA SEQUENCE KSLHGLTRTL IANAVKGVSE GYSKELLIKG IGYRARLVGR ALELTVGFSH DATA SEQUENCE PVVVEPPEGI TFEVPEPTRV RVSGIDKQKV GQVAANIRAI RKPSAYHEKG DATA SEQUENCE IYYAGEPVR 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 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.296 177.300 -0.007 0.000 1.155 12 P CA 0.000 63.097 63.100 -0.006 0.000 0.800 12 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 13 K N 0.812 121.206 120.400 -0.010 0.000 2.143 13 K HA 0.535 4.855 4.320 -0.000 0.000 0.272 13 K C 1.219 177.812 176.600 -0.012 0.000 1.001 13 K CA 0.736 57.017 56.287 -0.010 0.000 0.915 13 K CB 1.202 33.695 32.500 -0.011 0.000 1.047 13 K HN 0.310 nan 8.250 nan 0.000 0.458 14 G N 1.716 110.510 108.800 -0.010 0.000 2.186 14 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.266 14 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.266 14 G C 0.347 175.241 174.900 -0.010 0.000 0.982 14 G CA 0.805 45.898 45.100 -0.010 0.000 0.670 14 G HN 0.615 nan 8.290 nan 0.000 0.533 15 V N -2.512 117.396 119.914 -0.009 0.000 2.953 15 V HA 0.830 4.950 4.120 -0.000 0.000 0.304 15 V C 0.437 176.528 176.094 -0.006 0.000 1.073 15 V CA 0.184 62.480 62.300 -0.008 0.000 1.064 15 V CB 1.941 33.760 31.823 -0.007 0.000 1.047 15 V HN 0.575 nan 8.190 nan 0.000 0.478 16 S N 2.484 118.181 115.700 -0.005 0.000 2.279 16 S HA 0.468 4.938 4.470 -0.000 0.000 0.176 16 S C -0.355 174.243 174.600 -0.003 0.000 1.554 16 S CA -0.455 57.742 58.200 -0.004 0.000 1.242 16 S CB 0.733 63.930 63.200 -0.004 0.000 1.163 16 S HN 0.766 nan 8.310 nan 0.000 0.449 17 V N 2.434 122.346 119.914 -0.003 0.000 3.185 17 V HA 0.477 4.597 4.120 -0.000 0.000 0.305 17 V C 0.512 176.604 176.094 -0.003 0.000 1.090 17 V CA -0.096 62.202 62.300 -0.003 0.000 1.107 17 V CB 1.067 32.888 31.823 -0.003 0.000 1.061 17 V HN 0.725 nan 8.190 nan 0.000 0.480 18 E N -0.223 119.975 120.200 -0.004 0.000 2.449 18 E HA 0.721 5.071 4.350 -0.000 0.000 0.278 18 E C -1.955 174.641 176.600 -0.005 0.000 1.059 18 E CA -0.647 55.751 56.400 -0.004 0.000 0.854 18 E CB 2.446 32.144 29.700 -0.004 0.000 1.465 18 E HN 0.351 nan 8.360 nan 0.000 0.462 19 V N 0.191 120.102 119.914 -0.005 0.000 2.971 19 V HA 0.888 5.008 4.120 -0.000 0.000 0.309 19 V C -0.925 175.166 176.094 -0.005 0.000 1.130 19 V CA -0.421 61.875 62.300 -0.006 0.000 0.964 19 V CB 1.689 33.509 31.823 -0.006 0.000 1.029 19 V HN 0.835 nan 8.190 nan 0.000 0.427 20 A N 4.004 126.821 122.820 -0.006 0.000 2.525 20 A HA 0.937 5.257 4.320 -0.000 0.000 0.291 20 A C -2.407 175.173 177.584 -0.006 0.000 1.268 20 A CA -1.042 50.992 52.037 -0.006 0.000 0.712 20 A CB 0.627 19.623 19.000 -0.006 0.000 1.320 20 A HN 0.576 nan 8.150 nan 0.000 0.456 21 P HA -0.046 nan 4.420 nan 0.000 0.212 21 P C 1.312 178.607 177.300 -0.008 0.000 1.178 21 P CA 2.471 65.568 63.100 -0.005 0.000 0.915 21 P CB 0.097 31.794 31.700 -0.005 0.000 0.788 22 G N -1.898 106.896 108.800 -0.010 0.000 2.743 22 G HA2 0.015 3.975 3.960 -0.000 0.000 0.206 22 G HA3 0.015 3.975 3.960 -0.000 0.000 0.206 22 G C 0.743 175.634 174.900 -0.015 0.000 1.115 22 G CA -0.135 44.957 45.100 -0.013 0.000 0.782 22 G HN 0.199 nan 8.290 nan 0.000 0.524 23 R N -0.264 120.229 120.500 -0.013 0.000 2.867 23 R HA 0.783 5.123 4.340 -0.000 0.000 0.227 23 R C -1.526 174.767 176.300 -0.012 0.000 1.372 23 R CA -0.696 55.396 56.100 -0.013 0.000 1.083 23 R CB 0.757 31.051 30.300 -0.011 0.000 1.596 23 R HN -0.022 nan 8.270 nan 0.000 0.522 24 V N 0.012 119.919 119.914 -0.011 0.000 2.891 24 V HA 0.356 4.476 4.120 -0.000 0.000 0.304 24 V C -0.671 175.419 176.094 -0.006 0.000 1.171 24 V CA -0.955 61.340 62.300 -0.009 0.000 0.943 24 V CB 2.536 34.352 31.823 -0.012 0.000 1.037 24 V HN 0.628 nan 8.190 nan 0.000 0.427 25 K N 1.985 122.382 120.400 -0.005 0.000 2.098 25 K HA 0.854 5.174 4.320 -0.000 0.000 0.258 25 K C -1.340 175.259 176.600 -0.002 0.000 0.973 25 K CA -0.658 55.627 56.287 -0.003 0.000 0.898 25 K CB 2.089 34.587 32.500 -0.003 0.000 1.057 25 K HN 0.423 nan 8.250 nan 0.000 0.447 26 V N 3.159 123.074 119.914 0.001 0.000 2.509 26 V HA 0.217 4.337 4.120 -0.000 0.000 0.289 26 V C -0.900 175.194 176.094 0.001 0.000 1.026 26 V CA -1.010 61.291 62.300 0.002 0.000 0.872 26 V CB 1.291 33.118 31.823 0.007 0.000 1.017 26 V HN 0.697 nan 8.190 nan 0.000 0.436 27 K N 2.578 122.977 120.400 -0.002 0.000 2.098 27 K HA 0.898 5.217 4.320 -0.000 0.000 0.258 27 K C 0.356 176.952 176.600 -0.006 0.000 0.973 27 K CA -0.412 55.873 56.287 -0.004 0.000 0.898 27 K CB 2.270 34.768 32.500 -0.004 0.000 1.057 27 K HN 0.857 nan 8.250 nan 0.000 0.447 28 G N 0.813 109.608 108.800 -0.008 0.000 2.548 28 G HA2 0.239 4.199 3.960 -0.000 0.000 0.301 28 G HA3 0.239 4.199 3.960 -0.000 0.000 0.301 28 G C -2.518 172.374 174.900 -0.014 0.000 1.349 28 G CA -0.931 44.162 45.100 -0.012 0.000 0.792 28 G HN 0.256 nan 8.290 nan 0.000 0.481 29 P HA -0.087 nan 4.420 nan 0.000 0.216 29 P C 1.661 178.950 177.300 -0.017 0.000 1.150 29 P CA 1.172 64.261 63.100 -0.017 0.000 0.843 29 P CB 0.272 31.959 31.700 -0.022 0.000 0.787 30 K N -1.510 118.878 120.400 -0.020 0.000 2.062 30 K HA 0.132 4.452 4.320 -0.000 0.000 0.205 30 K C 1.729 178.322 176.600 -0.012 0.000 1.051 30 K CA 1.682 57.958 56.287 -0.018 0.000 0.941 30 K CB -0.788 31.699 32.500 -0.022 0.000 0.719 30 K HN 0.314 nan 8.250 nan 0.000 0.440 31 G N -0.632 108.162 108.800 -0.009 0.000 2.229 31 G HA2 0.028 3.988 3.960 -0.000 0.000 0.089 31 G HA3 0.028 3.988 3.960 -0.000 0.000 0.089 31 G C -1.353 173.545 174.900 -0.004 0.000 0.832 31 G CA 0.071 45.167 45.100 -0.007 0.000 1.234 31 G HN 0.131 nan 8.290 nan 0.000 0.466 32 E N -0.913 119.286 120.200 -0.001 0.000 2.412 32 E HA 0.485 4.835 4.350 -0.000 0.000 0.283 32 E C -2.238 174.364 176.600 0.003 0.000 1.160 32 E CA -0.587 55.813 56.400 0.000 0.000 0.918 32 E CB 1.164 30.862 29.700 -0.002 0.000 1.194 32 E HN 0.525 nan 8.360 nan 0.000 0.428 33 L N 1.895 123.121 121.223 0.005 0.000 2.472 33 L HA 0.425 4.765 4.340 -0.000 0.000 0.260 33 L C -0.551 176.320 176.870 0.002 0.000 0.963 33 L CA -1.027 53.816 54.840 0.005 0.000 0.829 33 L CB 2.059 44.125 42.059 0.012 0.000 1.348 33 L HN 0.442 nan 8.230 nan 0.000 0.408 34 E N 1.761 121.960 120.200 -0.001 0.000 2.360 34 E HA 0.257 4.607 4.350 -0.000 0.000 0.269 34 E C -0.712 175.885 176.600 -0.004 0.000 1.022 34 E CA -0.100 56.298 56.400 -0.004 0.000 0.887 34 E CB 2.121 31.817 29.700 -0.006 0.000 0.990 34 E HN 0.282 nan 8.360 nan 0.000 0.426 35 V N 4.416 124.327 119.914 -0.006 0.000 2.502 35 V HA 0.134 4.254 4.120 -0.000 0.000 0.261 35 V C -2.274 173.813 176.094 -0.013 0.000 0.996 35 V CA -1.482 60.813 62.300 -0.008 0.000 1.095 35 V CB 0.770 32.589 31.823 -0.006 0.000 1.325 35 V HN 0.486 nan 8.190 nan 0.000 0.574 36 P HA 0.060 nan 4.420 nan 0.000 0.260 36 P C -0.239 177.050 177.300 -0.020 0.000 1.172 36 P CA 0.986 64.077 63.100 -0.016 0.000 0.760 36 P CB 1.193 32.885 31.700 -0.015 0.000 0.773 37 V N 0.017 119.918 119.914 -0.023 0.000 3.160 37 V HA 0.511 4.631 4.120 -0.000 0.000 0.310 37 V C 0.027 176.102 176.094 -0.032 0.000 1.181 37 V CA -1.256 61.026 62.300 -0.029 0.000 1.047 37 V CB 1.361 33.163 31.823 -0.034 0.000 1.068 37 V HN 0.386 nan 8.190 nan 0.000 0.441 38 S N 2.556 118.232 115.700 -0.039 0.000 2.599 38 S HA 0.109 4.579 4.470 -0.000 0.000 0.303 38 S C -1.651 172.928 174.600 -0.035 0.000 1.267 38 S CA 0.497 58.672 58.200 -0.042 0.000 1.055 38 S CB 0.463 63.631 63.200 -0.053 0.000 0.790 38 S HN 0.869 nan 8.310 nan 0.000 0.500 39 P HA -0.034 nan 4.420 nan 0.000 0.216 39 P C 0.646 177.937 177.300 -0.015 0.000 1.156 39 P CA 0.641 63.729 63.100 -0.021 0.000 0.855 39 P CB -0.061 31.628 31.700 -0.019 0.000 0.786 40 E N -0.141 120.047 120.200 -0.020 0.000 2.424 40 E HA 0.153 4.503 4.350 -0.000 0.000 0.237 40 E C -0.091 176.518 176.600 0.014 0.000 1.381 40 E CA -0.012 56.388 56.400 0.000 0.000 1.587 40 E CB -0.614 29.081 29.700 -0.009 0.000 1.398 40 E HN 0.067 nan 8.360 nan 0.000 0.439 41 M N 1.051 120.650 119.600 -0.001 0.000 2.572 41 M HA 0.420 4.900 4.480 -0.000 0.000 0.299 41 M C -0.392 175.902 176.300 -0.009 0.000 1.205 41 M CA -0.856 54.441 55.300 -0.005 0.000 0.876 41 M CB 2.150 34.720 32.600 -0.051 0.000 1.728 41 M HN 0.041 nan 8.290 nan 0.000 0.458 42 R N 1.526 122.022 120.500 -0.006 0.000 2.254 42 R HA 0.411 4.751 4.340 -0.000 0.000 0.318 42 R C 0.188 176.473 176.300 -0.026 0.000 1.031 42 R CA -0.203 55.894 56.100 -0.004 0.000 0.905 42 R CB 0.566 30.876 30.300 0.017 0.000 1.050 42 R HN 0.607 nan 8.270 nan 0.000 0.456 43 V N 0.790 120.692 119.914 -0.019 0.000 3.140 43 V HA 0.133 4.253 4.120 -0.000 0.000 0.379 43 V C 0.734 176.821 176.094 -0.012 0.000 1.296 43 V CA -0.729 61.557 62.300 -0.023 0.000 1.351 43 V CB -0.004 31.807 31.823 -0.019 0.000 1.311 43 V HN 0.287 nan 8.190 nan 0.000 0.508 44 V N 1.444 121.354 119.914 -0.007 0.000 2.611 44 V HA -0.060 4.060 4.120 -0.000 0.000 0.296 44 V C 0.615 176.709 176.094 0.000 0.000 1.006 44 V CA 0.692 62.992 62.300 0.001 0.000 1.194 44 V CB -0.058 31.770 31.823 0.009 0.000 0.871 44 V HN 0.485 nan 8.190 nan 0.000 0.470 45 V N 6.248 126.162 119.914 0.000 0.000 2.407 45 V HA 0.400 4.520 4.120 -0.000 0.000 0.278 45 V C 0.412 176.507 176.094 0.002 0.000 1.037 45 V CA -0.521 61.779 62.300 0.000 0.000 0.900 45 V CB 1.338 33.160 31.823 -0.001 0.000 0.983 45 V HN 0.890 nan 8.190 nan 0.000 0.459 46 E N 2.835 123.037 120.200 0.003 0.000 2.469 46 E HA 0.330 4.680 4.350 -0.000 0.000 0.246 46 E C 0.540 177.142 176.600 0.002 0.000 0.969 46 E CA -0.622 55.780 56.400 0.004 0.000 0.881 46 E CB 0.890 30.593 29.700 0.005 0.000 1.320 46 E HN 0.723 nan 8.360 nan 0.000 0.421 47 E N 0.713 120.914 120.200 0.002 0.000 1.983 47 E HA -0.139 4.211 4.350 -0.000 0.000 0.208 47 E C 1.594 178.195 176.600 0.001 0.000 1.006 47 E CA 1.636 58.036 56.400 0.001 0.000 0.872 47 E CB -0.998 28.703 29.700 0.001 0.000 0.806 47 E HN 0.617 nan 8.360 nan 0.000 0.510 48 G N 0.274 109.074 108.800 0.001 0.000 3.371 48 G HA2 0.398 4.358 3.960 -0.000 0.000 0.248 48 G HA3 0.398 4.358 3.960 -0.000 0.000 0.248 48 G C -0.224 174.677 174.900 0.001 0.000 1.161 48 G CA 0.333 45.433 45.100 -0.000 0.000 0.796 48 G HN 0.294 nan 8.290 nan 0.000 0.539 49 V N -3.712 116.203 119.914 0.002 0.000 3.206 49 V HA 0.811 4.931 4.120 -0.000 0.000 0.305 49 V C -0.072 176.024 176.094 0.003 0.000 1.257 49 V CA -0.941 61.361 62.300 0.003 0.000 1.057 49 V CB 1.628 33.454 31.823 0.006 0.000 1.075 49 V HN -0.083 nan 8.190 nan 0.000 0.443 50 V N 0.206 120.122 119.914 0.004 0.000 4.876 50 V HA 0.846 4.966 4.120 -0.000 0.000 0.280 50 V C 0.181 176.278 176.094 0.004 0.000 1.427 50 V CA -0.351 61.950 62.300 0.002 0.000 0.805 50 V CB 1.354 33.176 31.823 -0.002 0.000 1.337 50 V HN 1.314 nan 8.190 nan 0.000 0.439 51 R N -1.797 118.702 120.500 -0.001 0.000 3.399 51 R HA 0.517 4.857 4.340 -0.000 0.000 0.279 51 R C -2.693 173.595 176.300 -0.020 0.000 0.944 51 R CA -0.367 55.734 56.100 0.003 0.000 0.819 51 R CB 1.112 31.423 30.300 0.018 0.000 1.379 51 R HN 0.437 nan 8.270 nan 0.000 0.531 52 V N 1.439 121.338 119.914 -0.024 0.000 2.891 52 V HA 0.451 4.571 4.120 -0.000 0.000 0.304 52 V C -1.412 174.678 176.094 -0.008 0.000 1.171 52 V CA -0.684 61.552 62.300 -0.106 0.000 0.943 52 V CB 2.235 33.883 31.823 -0.291 0.000 1.037 52 V HN 0.729 nan 8.190 nan 0.000 0.427 53 E N 3.161 123.382 120.200 0.034 0.000 2.275 53 E HA 0.513 4.863 4.350 -0.000 0.000 0.270 53 E C -0.992 175.733 176.600 0.208 0.000 0.882 53 E CA -0.946 55.578 56.400 0.206 0.000 0.758 53 E CB 2.741 32.511 29.700 0.117 0.000 1.195 53 E HN 0.744 nan 8.360 nan 0.000 0.419 54 R N 2.505 123.223 120.500 0.362 0.000 2.404 54 R HA 0.398 4.738 4.340 -0.000 0.000 0.291 54 R C -1.850 174.553 176.300 0.172 0.000 1.025 54 R CA -1.422 54.867 56.100 0.316 0.000 0.991 54 R CB 0.628 31.182 30.300 0.423 0.000 1.053 54 R HN 0.218 nan 8.270 nan 0.000 0.479 55 P HA -0.112 nan 4.420 nan 0.000 0.236 55 P C -0.221 177.009 177.300 -0.118 0.000 1.172 55 P CA 0.770 63.912 63.100 0.070 0.000 0.759 55 P CB 0.259 32.061 31.700 0.170 0.000 0.843 56 S N -1.882 113.671 115.700 -0.245 0.000 3.127 56 S HA 0.266 4.736 4.470 -0.000 0.000 0.314 56 S C -0.873 173.594 174.600 -0.222 0.000 1.238 56 S CA -0.561 57.421 58.200 -0.364 0.000 1.074 56 S CB 0.758 63.524 63.200 -0.722 0.000 1.417 56 S HN -0.132 nan 8.310 nan 0.000 0.597 57 D N 0.662 120.941 120.400 -0.201 0.000 2.712 57 D HA 0.295 4.935 4.640 -0.000 0.000 0.300 57 D C -0.709 175.564 176.300 -0.044 0.000 1.521 57 D CA -0.014 53.934 54.000 -0.085 0.000 0.790 57 D CB 0.516 41.274 40.800 -0.070 0.000 1.155 57 D HN 0.544 nan 8.370 nan 0.000 0.456 58 E N 0.269 120.447 120.200 -0.037 0.000 2.374 58 E HA 0.142 4.492 4.350 -0.000 0.000 0.260 58 E C 1.050 177.705 176.600 0.091 0.000 1.101 58 E CA -0.430 56.001 56.400 0.051 0.000 0.907 58 E CB 1.567 31.350 29.700 0.139 0.000 1.014 58 E HN -0.121 nan 8.360 nan 0.000 0.427 59 R N 1.581 122.120 120.500 0.065 0.000 2.105 59 R HA -0.164 4.176 4.340 -0.000 0.000 0.239 59 R C 1.843 178.182 176.300 0.066 0.000 1.135 59 R CA 1.786 57.917 56.100 0.052 0.000 0.967 59 R CB 0.032 30.353 30.300 0.035 0.000 0.861 59 R HN 0.451 nan 8.270 nan 0.000 0.442 60 R N -1.733 118.817 120.500 0.085 0.000 2.115 60 R HA -0.067 4.273 4.340 -0.000 0.000 0.226 60 R C 2.059 178.381 176.300 0.037 0.000 1.100 60 R CA 1.516 57.646 56.100 0.050 0.000 0.980 60 R CB -0.370 29.951 30.300 0.035 0.000 0.875 60 R HN 0.412 nan 8.270 nan 0.000 0.445 61 H N 0.854 119.938 119.070 0.023 0.000 2.333 61 H HA 0.013 4.569 4.556 -0.000 0.000 0.302 61 H C 1.967 177.328 175.328 0.055 0.000 1.075 61 H CA 1.468 57.539 56.048 0.038 0.000 1.348 61 H CB 0.150 29.932 29.762 0.033 0.000 1.393 61 H HN 0.033 nan 8.280 nan 0.000 0.509 62 K N 0.043 120.539 120.400 0.160 0.000 2.034 62 K HA -0.169 4.151 4.320 -0.000 0.000 0.214 62 K C 2.349 179.008 176.600 0.098 0.000 1.051 62 K CA 1.842 58.187 56.287 0.096 0.000 0.931 62 K CB -0.210 32.319 32.500 0.048 0.000 0.715 62 K HN 0.129 nan 8.250 nan 0.000 0.446 63 S N 1.472 117.212 115.700 0.067 0.000 2.370 63 S HA -0.125 4.345 4.470 -0.000 0.000 0.226 63 S C 1.972 176.600 174.600 0.046 0.000 1.033 63 S CA 1.263 59.490 58.200 0.046 0.000 1.011 63 S CB -0.292 62.923 63.200 0.025 0.000 0.852 63 S HN 0.192 nan 8.310 nan 0.000 0.457 64 L N 0.351 121.596 121.223 0.038 0.000 2.156 64 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 64 L C 2.529 179.424 176.870 0.043 0.000 1.095 64 L CA 1.074 55.922 54.840 0.012 0.000 0.770 64 L CB -0.679 41.353 42.059 -0.045 0.000 0.914 64 L HN 0.398 nan 8.230 nan 0.000 0.439 65 H N 0.869 119.944 119.070 0.010 0.000 2.253 65 H HA -0.150 4.406 4.556 -0.000 0.000 0.299 65 H C 2.111 177.446 175.328 0.012 0.000 1.064 65 H CA 2.102 58.162 56.048 0.020 0.000 1.264 65 H CB -0.242 29.542 29.762 0.036 0.000 1.371 65 H HN 0.290 nan 8.280 nan 0.000 0.493 66 G N 1.526 110.462 108.800 0.226 0.000 2.503 66 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.221 66 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.221 66 G C 1.885 176.815 174.900 0.049 0.000 1.131 66 G CA 1.072 46.257 45.100 0.142 0.000 0.756 66 G HN 0.413 nan 8.290 nan 0.000 0.572 67 L N 1.675 122.915 121.223 0.027 0.000 1.955 67 L HA -0.106 4.234 4.340 -0.000 0.000 0.213 67 L C 3.129 179.986 176.870 -0.022 0.000 1.072 67 L CA 3.182 58.022 54.840 -0.000 0.000 0.755 67 L CB -1.409 40.647 42.059 -0.006 0.000 0.888 67 L HN 0.349 nan 8.230 nan 0.000 0.432 68 T N -2.200 112.324 114.554 -0.050 0.000 2.803 68 T HA -0.265 4.085 4.350 -0.000 0.000 0.269 68 T C 1.967 176.623 174.700 -0.073 0.000 1.052 68 T CA 1.475 63.533 62.100 -0.071 0.000 1.136 68 T CB -0.562 68.241 68.868 -0.108 0.000 0.864 68 T HN 0.407 nan 8.240 nan 0.000 0.467 69 R N 1.223 121.676 120.500 -0.079 0.000 2.096 69 R HA -0.125 4.215 4.340 -0.000 0.000 0.229 69 R C 2.597 178.892 176.300 -0.008 0.000 1.134 69 R CA 2.260 58.334 56.100 -0.042 0.000 0.917 69 R CB -0.918 29.393 30.300 0.019 0.000 0.832 69 R HN 0.402 nan 8.270 nan 0.000 0.430 70 T N 1.598 116.155 114.554 0.005 0.000 2.674 70 T HA -0.160 4.190 4.350 -0.000 0.000 0.265 70 T C 1.788 176.491 174.700 0.006 0.000 1.039 70 T CA 1.337 63.444 62.100 0.012 0.000 1.150 70 T CB -0.384 68.492 68.868 0.012 0.000 0.864 70 T HN 0.118 nan 8.240 nan 0.000 0.427 71 L N 0.985 122.204 121.223 -0.007 0.000 2.034 71 L HA -0.149 4.191 4.340 -0.000 0.000 0.217 71 L C 2.248 179.118 176.870 -0.001 0.000 1.077 71 L CA 1.675 56.509 54.840 -0.011 0.000 0.769 71 L CB -0.577 41.470 42.059 -0.020 0.000 0.890 71 L HN 0.274 nan 8.230 nan 0.000 0.435 72 I N -1.022 119.545 120.570 -0.005 0.000 2.252 72 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 72 I C 2.632 178.760 176.117 0.018 0.000 1.102 72 I CA 1.334 62.634 61.300 0.001 0.000 1.385 72 I CB -1.665 36.328 38.000 -0.012 0.000 1.064 72 I HN 0.317 nan 8.210 nan 0.000 0.414 73 A N 1.592 124.424 122.820 0.020 0.000 1.940 73 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 73 A C 2.053 179.676 177.584 0.064 0.000 1.176 73 A CA 1.838 53.894 52.037 0.033 0.000 0.631 73 A CB -0.702 18.316 19.000 0.031 0.000 0.814 73 A HN 0.471 nan 8.150 nan 0.000 0.446 74 N N 0.320 119.070 118.700 0.082 0.000 2.270 74 N HA -0.061 4.679 4.740 -0.000 0.000 0.181 74 N C 1.897 177.517 175.510 0.184 0.000 1.016 74 N CA 1.293 54.445 53.050 0.170 0.000 0.870 74 N CB -0.475 38.065 38.487 0.088 0.000 0.979 74 N HN 0.492 nan 8.380 nan 0.000 0.431 75 A N 1.134 124.009 122.820 0.092 0.000 1.877 75 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 75 A C 2.527 180.149 177.584 0.063 0.000 1.186 75 A CA 1.350 53.431 52.037 0.073 0.000 0.620 75 A CB -0.790 18.230 19.000 0.034 0.000 0.822 75 A HN 0.091 nan 8.150 nan 0.000 0.443 76 V N 0.385 120.325 119.914 0.043 0.000 2.295 76 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 76 V C 2.611 178.708 176.094 0.005 0.000 1.049 76 V CA 2.156 64.468 62.300 0.019 0.000 1.024 76 V CB -0.648 31.182 31.823 0.012 0.000 0.648 76 V HN 0.437 nan 8.190 nan 0.000 0.447 77 K N 0.914 121.325 120.400 0.019 0.000 2.147 77 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 77 K C 2.177 178.670 176.600 -0.177 0.000 1.049 77 K CA 1.583 57.834 56.287 -0.061 0.000 0.936 77 K CB -1.082 31.413 32.500 -0.008 0.000 0.722 77 K HN 0.502 nan 8.250 nan 0.000 0.446 78 G N 0.496 109.292 108.800 -0.007 0.000 2.491 78 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 78 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 78 G C 1.393 176.260 174.900 -0.055 0.000 1.180 78 G CA 1.519 46.636 45.100 0.028 0.000 0.774 78 G HN 0.266 nan 8.290 nan 0.000 0.562 79 V N -1.207 118.691 119.914 -0.026 0.000 3.541 79 V HA 0.106 4.226 4.120 -0.000 0.000 0.267 79 V C 2.495 178.557 176.094 -0.053 0.000 1.213 79 V CA 1.386 63.666 62.300 -0.033 0.000 1.149 79 V CB 0.129 31.944 31.823 -0.013 0.000 0.822 79 V HN 0.213 nan 8.190 nan 0.000 0.462 80 S N 0.921 116.575 115.700 -0.077 0.000 2.355 80 S HA -0.094 4.376 4.470 -0.000 0.000 0.222 80 S C 1.753 176.297 174.600 -0.094 0.000 1.031 80 S CA 2.064 60.217 58.200 -0.079 0.000 0.993 80 S CB -0.042 63.106 63.200 -0.087 0.000 0.859 80 S HN 0.827 nan 8.310 nan 0.000 0.453 81 E N -1.597 118.517 120.200 -0.143 0.000 2.783 81 E HA 0.365 4.715 4.350 -0.000 0.000 0.205 81 E C 0.250 176.756 176.600 -0.156 0.000 0.955 81 E CA 0.272 56.591 56.400 -0.135 0.000 1.594 81 E CB 1.358 30.973 29.700 -0.141 0.000 1.686 81 E HN 0.395 nan 8.360 nan 0.000 0.902 82 G N 0.873 109.513 108.800 -0.267 0.000 2.784 82 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.686 82 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.686 82 G C -1.030 173.701 174.900 -0.281 0.000 1.156 82 G CA -0.792 44.167 45.100 -0.235 0.000 0.757 82 G HN 0.048 nan 8.290 nan 0.000 0.642 83 Y N 0.831 121.120 120.300 -0.018 0.000 2.392 83 Y HA 0.774 5.324 4.550 -0.000 0.000 0.323 83 Y C 1.254 177.143 175.900 -0.018 0.000 1.291 83 Y CA 0.394 58.482 58.100 -0.019 0.000 1.345 83 Y CB 2.051 40.497 38.460 -0.023 0.000 1.320 83 Y HN 1.347 nan 8.280 nan 0.000 0.518 84 S N 0.051 115.845 115.700 0.157 0.000 2.611 84 S HA 0.611 5.081 4.470 -0.000 0.000 0.270 84 S C -1.839 172.791 174.600 0.050 0.000 1.131 84 S CA -1.317 56.932 58.200 0.083 0.000 0.826 84 S CB 2.173 65.406 63.200 0.056 0.000 1.095 84 S HN 0.456 nan 8.310 nan 0.000 0.461 85 K N 0.806 121.226 120.400 0.034 0.000 2.532 85 K HA 0.424 4.744 4.320 -0.000 0.000 0.265 85 K C -0.692 175.926 176.600 0.031 0.000 0.948 85 K CA -0.515 55.768 56.287 -0.007 0.000 0.842 85 K CB 2.386 34.836 32.500 -0.083 0.000 1.392 85 K HN 0.911 nan 8.250 nan 0.000 0.436 86 E N 2.773 122.989 120.200 0.027 0.000 2.605 86 E HA 0.311 4.661 4.350 -0.000 0.000 0.255 86 E C -0.761 175.923 176.600 0.140 0.000 1.369 86 E CA -0.212 56.234 56.400 0.077 0.000 1.017 86 E CB 0.665 30.411 29.700 0.076 0.000 1.086 86 E HN 0.472 nan 8.360 nan 0.000 0.605 87 L N 0.874 122.187 121.223 0.151 0.000 2.949 87 L HA 0.137 4.477 4.340 -0.000 0.000 0.258 87 L C -1.264 175.691 176.870 0.142 0.000 0.941 87 L CA -0.519 54.432 54.840 0.185 0.000 1.053 87 L CB 1.318 43.473 42.059 0.160 0.000 1.550 87 L HN 0.409 nan 8.230 nan 0.000 0.493 88 L N 4.635 125.959 121.223 0.168 0.000 2.276 88 L HA 0.471 4.811 4.340 -0.000 0.000 0.286 88 L C 0.195 177.162 176.870 0.161 0.000 1.061 88 L CA -0.099 54.827 54.840 0.144 0.000 0.807 88 L CB 1.641 43.781 42.059 0.135 0.000 1.177 88 L HN 0.502 nan 8.230 nan 0.000 0.429 89 I N 4.868 125.508 120.570 0.116 0.000 2.310 89 I HA 0.154 4.324 4.170 -0.000 0.000 0.287 89 I C 0.375 176.547 176.117 0.091 0.000 1.073 89 I CA -0.663 60.706 61.300 0.114 0.000 1.216 89 I CB 0.529 38.594 38.000 0.108 0.000 1.415 89 I HN 0.445 nan 8.210 nan 0.000 0.480 90 K N 3.920 124.376 120.400 0.094 0.000 2.127 90 K HA 0.717 5.037 4.320 -0.000 0.000 0.240 90 K C 0.383 176.892 176.600 -0.150 0.000 1.024 90 K CA -0.390 55.901 56.287 0.008 0.000 0.918 90 K CB 0.905 33.430 32.500 0.041 0.000 1.108 90 K HN 0.740 nan 8.250 nan 0.000 0.485 91 G N 0.114 108.826 108.800 -0.146 0.000 2.785 91 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.686 91 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.686 91 G C 0.516 175.510 174.900 0.156 0.000 1.155 91 G CA -0.431 44.554 45.100 -0.192 0.000 0.760 91 G HN 0.298 nan 8.290 nan 0.000 0.624 92 I N 2.331 123.017 120.570 0.194 0.000 2.039 92 I HA -0.051 4.119 4.170 -0.000 0.000 0.233 92 I C 3.106 179.328 176.117 0.174 0.000 1.040 92 I CA 3.179 64.570 61.300 0.150 0.000 1.308 92 I CB -0.989 37.066 38.000 0.093 0.000 1.035 92 I HN 0.915 nan 8.210 nan 0.000 0.392 93 G N -0.843 108.053 108.800 0.159 0.000 2.433 93 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 93 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 93 G C 0.206 175.139 174.900 0.054 0.000 1.186 93 G CA 0.319 45.428 45.100 0.015 0.000 0.779 93 G HN 0.321 nan 8.290 nan 0.000 0.543 94 Y N 1.570 121.871 120.300 0.001 0.000 3.036 94 Y HA 0.072 4.622 4.550 -0.000 0.000 0.354 94 Y C 1.157 177.064 175.900 0.012 0.000 1.267 94 Y CA 0.896 59.003 58.100 0.013 0.000 1.606 94 Y CB -0.239 38.235 38.460 0.023 0.000 1.164 94 Y HN 0.514 nan 8.280 nan 0.000 0.587 95 R N 0.778 121.351 120.500 0.121 0.000 2.979 95 R HA 0.774 5.114 4.340 -0.000 0.000 0.245 95 R C -1.823 174.495 176.300 0.031 0.000 1.104 95 R CA -0.707 55.436 56.100 0.072 0.000 1.056 95 R CB 0.422 30.752 30.300 0.049 0.000 1.265 95 R HN 0.631 nan 8.270 nan 0.000 0.470 96 A N 2.793 125.626 122.820 0.021 0.000 2.264 96 A HA 0.784 5.104 4.320 -0.000 0.000 0.304 96 A C -0.460 177.112 177.584 -0.020 0.000 1.100 96 A CA -0.762 51.267 52.037 -0.013 0.000 0.839 96 A CB 1.066 20.051 19.000 -0.023 0.000 1.121 96 A HN 0.821 nan 8.150 nan 0.000 0.496 97 R N 1.612 122.087 120.500 -0.042 0.000 2.585 97 R HA 0.300 4.640 4.340 -0.000 0.000 0.288 97 R C -2.145 174.129 176.300 -0.044 0.000 1.194 97 R CA -0.660 55.421 56.100 -0.032 0.000 1.006 97 R CB 0.703 30.988 30.300 -0.026 0.000 1.229 97 R HN 0.623 nan 8.270 nan 0.000 0.412 98 L N 5.587 126.794 121.223 -0.028 0.000 2.515 98 L HA 0.213 4.553 4.340 -0.000 0.000 0.281 98 L C -1.058 175.814 176.870 0.004 0.000 1.131 98 L CA 0.295 55.125 54.840 -0.017 0.000 0.905 98 L CB 0.952 43.023 42.059 0.021 0.000 1.246 98 L HN 0.372 nan 8.230 nan 0.000 0.463 99 V N 7.226 127.139 119.914 -0.002 0.000 2.348 99 V HA 0.666 4.786 4.120 -0.000 0.000 0.270 99 V C 1.131 177.246 176.094 0.035 0.000 1.037 99 V CA 0.293 62.601 62.300 0.012 0.000 0.872 99 V CB 0.019 31.843 31.823 0.001 0.000 1.002 99 V HN 1.099 nan 8.190 nan 0.000 0.464 100 G N 6.703 115.526 108.800 0.038 0.000 2.596 100 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.295 100 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.295 100 G C 0.712 175.659 174.900 0.078 0.000 1.240 100 G CA 0.772 45.901 45.100 0.049 0.000 0.985 100 G HN 0.891 nan 8.290 nan 0.000 0.555 101 R N 0.608 121.162 120.500 0.091 0.000 2.148 101 R HA 0.583 4.923 4.340 -0.000 0.000 0.223 101 R C 1.636 178.105 176.300 0.282 0.000 1.088 101 R CA 1.799 57.979 56.100 0.134 0.000 0.985 101 R CB -1.195 29.154 30.300 0.082 0.000 0.880 101 R HN 1.466 nan 8.270 nan 0.000 0.451 102 A N 1.235 124.189 122.820 0.224 0.000 2.295 102 A HA 0.542 4.862 4.320 -0.000 0.000 0.318 102 A C -0.715 176.876 177.584 0.011 0.000 1.134 102 A CA -0.768 51.420 52.037 0.252 0.000 0.827 102 A CB 0.627 19.717 19.000 0.149 0.000 1.136 102 A HN 0.278 nan 8.150 nan 0.000 0.493 103 L N 1.723 122.763 121.223 -0.304 0.000 2.264 103 L HA 0.362 4.702 4.340 -0.000 0.000 0.289 103 L C 0.018 176.752 176.870 -0.227 0.000 1.044 103 L CA -0.306 54.289 54.840 -0.408 0.000 0.807 103 L CB 0.770 42.326 42.059 -0.838 0.000 1.192 103 L HN 0.849 nan 8.230 nan 0.000 0.425 104 E N 6.417 126.533 120.200 -0.140 0.000 2.179 104 E HA 0.446 4.796 4.350 -0.000 0.000 0.275 104 E C -1.921 174.616 176.600 -0.106 0.000 0.945 104 E CA -0.717 55.616 56.400 -0.111 0.000 0.792 104 E CB 1.744 31.400 29.700 -0.074 0.000 1.125 104 E HN 0.434 nan 8.360 nan 0.000 0.397 105 L N 1.249 122.408 121.223 -0.108 0.000 2.470 105 L HA 0.445 4.785 4.340 -0.000 0.000 0.268 105 L C 0.056 176.884 176.870 -0.070 0.000 0.964 105 L CA -1.064 53.732 54.840 -0.074 0.000 0.839 105 L CB 0.490 42.514 42.059 -0.057 0.000 1.276 105 L HN 0.467 nan 8.230 nan 0.000 0.403 106 T N -0.407 114.114 114.554 -0.056 0.000 2.849 106 T HA 0.757 5.107 4.350 -0.000 0.000 0.284 106 T C 0.743 175.415 174.700 -0.046 0.000 1.004 106 T CA 0.433 62.495 62.100 -0.063 0.000 1.021 106 T CB 1.762 70.583 68.868 -0.079 0.000 1.013 106 T HN 1.181 nan 8.240 nan 0.000 0.527 107 V N -1.735 118.110 119.914 -0.115 0.000 3.417 107 V HA 0.587 4.707 4.120 -0.000 0.000 0.196 107 V C 1.331 176.898 176.094 -0.879 0.000 1.508 107 V CA 0.201 62.290 62.300 -0.351 0.000 1.178 107 V CB -0.284 31.630 31.823 0.151 0.000 1.135 107 V HN 1.150 nan 8.190 nan 0.000 0.526 108 G N -0.283 108.264 108.800 -0.421 0.000 4.397 108 G HA2 0.203 4.163 3.960 -0.000 0.000 0.149 108 G HA3 0.203 4.163 3.960 -0.000 0.000 0.149 108 G C -0.235 174.462 174.900 -0.339 0.000 0.854 108 G CA -0.092 44.715 45.100 -0.490 0.000 0.842 108 G HN 0.305 nan 8.290 nan 0.000 0.432 109 F N 3.112 122.990 119.950 -0.121 0.000 2.529 109 F HA 0.330 4.857 4.527 -0.000 0.000 0.365 109 F C 2.019 177.784 175.800 -0.059 0.000 1.102 109 F CA 0.367 58.333 58.000 -0.057 0.000 1.271 109 F CB 1.081 40.066 39.000 -0.025 0.000 1.120 109 F HN 0.077 nan 8.300 nan 0.000 0.579 110 S N 0.412 116.196 115.700 0.140 0.000 2.387 110 S HA -0.270 4.200 4.470 -0.000 0.000 0.230 110 S C 0.613 175.280 174.600 0.112 0.000 1.035 110 S CA 1.376 59.628 58.200 0.086 0.000 1.014 110 S CB -0.983 62.261 63.200 0.073 0.000 0.836 110 S HN 0.761 nan 8.310 nan 0.000 0.466 111 H N 5.016 124.129 119.070 0.072 0.000 2.668 111 H HA 0.410 4.966 4.556 -0.000 0.000 0.303 111 H C -2.858 172.486 175.328 0.027 0.000 1.074 111 H CA -2.231 53.837 56.048 0.032 0.000 1.406 111 H CB 0.593 30.359 29.762 0.008 0.000 1.442 111 H HN 0.039 nan 8.280 nan 0.000 0.482 112 P HA 0.001 nan 4.420 nan 0.000 0.276 112 P C -0.422 176.411 177.300 -0.778 0.000 1.264 112 P CA -0.250 62.570 63.100 -0.468 0.000 0.769 112 P CB 0.923 32.490 31.700 -0.222 0.000 0.840 113 V N 5.033 124.602 119.914 -0.575 0.000 2.655 113 V HA 0.025 4.145 4.120 -0.000 0.000 0.300 113 V C 0.799 176.776 176.094 -0.194 0.000 1.044 113 V CA 0.151 62.222 62.300 -0.381 0.000 1.095 113 V CB 1.078 32.727 31.823 -0.289 0.000 0.952 113 V HN 0.294 nan 8.190 nan 0.000 0.485 114 V N 5.527 125.393 119.914 -0.080 0.000 2.495 114 V HA 0.460 4.580 4.120 -0.000 0.000 0.298 114 V C -0.163 175.910 176.094 -0.035 0.000 1.031 114 V CA -0.639 61.630 62.300 -0.051 0.000 0.871 114 V CB 1.864 33.683 31.823 -0.006 0.000 0.988 114 V HN 0.573 nan 8.190 nan 0.000 0.432 115 V N 3.954 123.831 119.914 -0.062 0.000 2.398 115 V HA 0.337 4.457 4.120 -0.000 0.000 0.286 115 V C 0.403 176.537 176.094 0.066 0.000 1.026 115 V CA -0.616 61.667 62.300 -0.027 0.000 0.868 115 V CB 1.596 33.359 31.823 -0.100 0.000 0.982 115 V HN 1.035 nan 8.190 nan 0.000 0.443 116 E N 7.273 127.543 120.200 0.117 0.000 2.436 116 E HA 0.084 4.434 4.350 -0.000 0.000 0.262 116 E C -2.438 174.367 176.600 0.341 0.000 1.063 116 E CA -1.205 55.294 56.400 0.165 0.000 0.944 116 E CB 1.093 30.852 29.700 0.100 0.000 0.950 116 E HN 0.399 nan 8.360 nan 0.000 0.444 117 P HA 0.286 nan 4.420 nan 0.000 0.270 117 P C -2.422 174.844 177.300 -0.056 0.000 1.551 117 P CA -1.614 61.538 63.100 0.087 0.000 1.049 117 P CB 0.721 32.459 31.700 0.064 0.000 1.397 118 P HA 0.072 nan 4.420 nan 0.000 0.272 118 P C 0.050 177.292 177.300 -0.098 0.000 1.223 118 P CA -0.088 62.976 63.100 -0.061 0.000 0.784 118 P CB 1.214 32.889 31.700 -0.042 0.000 0.923 119 E N 0.267 120.432 120.200 -0.059 0.000 2.392 119 E HA 0.216 4.566 4.350 -0.000 0.000 0.264 119 E C 1.042 177.605 176.600 -0.062 0.000 1.024 119 E CA 0.655 57.020 56.400 -0.058 0.000 0.903 119 E CB -0.169 29.511 29.700 -0.034 0.000 0.963 119 E HN 0.788 nan 8.360 nan 0.000 0.432 120 G N 3.417 112.179 108.800 -0.063 0.000 2.205 120 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.261 120 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.261 120 G C -0.021 174.837 174.900 -0.069 0.000 0.980 120 G CA 0.429 45.498 45.100 -0.051 0.000 0.632 120 G HN 0.465 nan 8.290 nan 0.000 0.533 121 I N 0.722 121.219 120.570 -0.123 0.000 2.569 121 I HA 0.667 4.837 4.170 -0.000 0.000 0.296 121 I C -0.284 175.654 176.117 -0.297 0.000 1.028 121 I CA -0.600 60.593 61.300 -0.179 0.000 1.082 121 I CB 2.609 40.485 38.000 -0.206 0.000 1.264 121 I HN -0.017 nan 8.210 nan 0.000 0.429 122 T N 5.513 119.902 114.554 -0.275 0.000 3.066 122 T HA 0.514 4.864 4.350 -0.000 0.000 0.318 122 T C -0.601 173.994 174.700 -0.174 0.000 0.979 122 T CA -0.494 61.423 62.100 -0.304 0.000 1.025 122 T CB 0.244 69.037 68.868 -0.124 0.000 1.002 122 T HN 0.241 nan 8.240 nan 0.000 0.453 123 F N 0.391 120.354 119.950 0.022 0.000 2.380 123 F HA 0.911 5.438 4.527 -0.000 0.000 0.321 123 F C 0.448 176.262 175.800 0.022 0.000 1.103 123 F CA -1.537 56.478 58.000 0.025 0.000 1.067 123 F CB 0.550 39.567 39.000 0.028 0.000 1.265 123 F HN 0.270 nan 8.300 nan 0.000 0.517 124 E N -0.022 120.347 120.200 0.282 0.000 2.372 124 E HA 0.430 4.780 4.350 -0.000 0.000 0.279 124 E C -1.935 174.721 176.600 0.094 0.000 0.946 124 E CA -0.652 55.844 56.400 0.160 0.000 0.769 124 E CB 2.922 32.689 29.700 0.111 0.000 1.230 124 E HN 0.510 nan 8.360 nan 0.000 0.442 125 V N 6.057 126.006 119.914 0.057 0.000 2.240 125 V HA 0.214 4.334 4.120 -0.000 0.000 0.265 125 V C -1.428 174.686 176.094 0.034 0.000 1.073 125 V CA -1.099 61.220 62.300 0.033 0.000 0.857 125 V CB 0.974 32.801 31.823 0.008 0.000 1.114 125 V HN 0.470 nan 8.190 nan 0.000 0.469 126 P HA -0.047 nan 4.420 nan 0.000 0.225 126 P C 0.403 177.719 177.300 0.027 0.000 1.148 126 P CA 1.010 64.129 63.100 0.032 0.000 0.779 126 P CB 1.009 32.730 31.700 0.034 0.000 0.780 127 E N -1.547 118.669 120.200 0.027 0.000 2.401 127 E HA 0.113 4.463 4.350 -0.000 0.000 0.283 127 E C -2.380 174.234 176.600 0.025 0.000 1.053 127 E CA -1.607 54.807 56.400 0.024 0.000 0.842 127 E CB 1.806 31.521 29.700 0.024 0.000 1.222 127 E HN -0.255 nan 8.360 nan 0.000 0.429 128 P HA -0.139 nan 4.420 nan 0.000 0.219 128 P C 0.649 177.971 177.300 0.037 0.000 1.144 128 P CA 1.328 64.443 63.100 0.025 0.000 0.806 128 P CB 0.049 31.763 31.700 0.024 0.000 0.771 129 T N -0.843 113.734 114.554 0.038 0.000 3.223 129 T HA 0.271 4.621 4.350 -0.000 0.000 0.259 129 T C 0.455 175.184 174.700 0.049 0.000 1.015 129 T CA -0.179 61.949 62.100 0.046 0.000 0.908 129 T CB 0.020 68.911 68.868 0.038 0.000 1.054 129 T HN 0.148 nan 8.240 nan 0.000 0.567 130 R N 0.214 120.742 120.500 0.046 0.000 2.604 130 R HA 0.674 5.014 4.340 -0.000 0.000 0.270 130 R C -1.932 174.398 176.300 0.050 0.000 1.052 130 R CA -0.727 55.404 56.100 0.052 0.000 0.902 130 R CB 2.493 32.820 30.300 0.045 0.000 1.233 130 R HN 0.003 nan 8.270 nan 0.000 0.455 131 V N 3.277 123.230 119.914 0.064 0.000 2.624 131 V HA 0.424 4.544 4.120 -0.000 0.000 0.294 131 V C -0.725 175.425 176.094 0.093 0.000 1.077 131 V CA -0.975 61.364 62.300 0.065 0.000 0.905 131 V CB 1.697 33.545 31.823 0.041 0.000 1.025 131 V HN 0.577 nan 8.190 nan 0.000 0.440 132 R N 2.640 123.199 120.500 0.100 0.000 2.596 132 R HA 0.805 5.145 4.340 -0.000 0.000 0.267 132 R C -0.830 175.560 176.300 0.150 0.000 1.026 132 R CA -0.803 55.359 56.100 0.104 0.000 1.087 132 R CB 1.969 32.316 30.300 0.079 0.000 1.132 132 R HN 0.412 nan 8.270 nan 0.000 0.531 133 V N 1.237 121.228 119.914 0.128 0.000 2.439 133 V HA 0.186 4.306 4.120 -0.000 0.000 0.277 133 V C -0.418 175.721 176.094 0.074 0.000 1.008 133 V CA -0.607 61.778 62.300 0.141 0.000 0.846 133 V CB 1.526 33.447 31.823 0.163 0.000 1.031 133 V HN 0.657 nan 8.190 nan 0.000 0.441 134 S N 2.671 118.400 115.700 0.047 0.000 2.537 134 S HA 0.847 5.317 4.470 -0.000 0.000 0.275 134 S C 0.488 175.092 174.600 0.007 0.000 1.272 134 S CA -0.029 58.189 58.200 0.029 0.000 1.050 134 S CB 1.596 64.807 63.200 0.017 0.000 0.961 134 S HN 1.087 nan 8.310 nan 0.000 0.496 135 G N 0.599 109.423 108.800 0.040 0.000 2.673 135 G HA2 0.464 4.424 3.960 -0.000 0.000 0.292 135 G HA3 0.464 4.424 3.960 -0.000 0.000 0.292 135 G C -0.065 174.894 174.900 0.099 0.000 1.450 135 G CA -0.876 44.248 45.100 0.040 0.000 0.837 135 G HN 0.541 nan 8.290 nan 0.000 0.505 136 I N -1.724 118.891 120.570 0.075 0.000 3.226 136 I HA 0.256 4.426 4.170 -0.000 0.000 0.277 136 I C 0.350 176.577 176.117 0.183 0.000 1.243 136 I CA -0.519 60.844 61.300 0.104 0.000 1.459 136 I CB -0.040 37.986 38.000 0.044 0.000 1.093 136 I HN 0.245 nan 8.210 nan 0.000 0.453 137 D N 1.378 121.848 120.400 0.117 0.000 2.349 137 D HA 0.176 4.816 4.640 -0.000 0.000 0.232 137 D C 1.022 177.275 176.300 -0.078 0.000 1.071 137 D CA -0.353 53.674 54.000 0.044 0.000 0.832 137 D CB 1.687 42.487 40.800 -0.000 0.000 1.086 137 D HN 0.054 nan 8.370 nan 0.000 0.504 138 K N 2.627 122.833 120.400 -0.324 0.000 2.152 138 K HA -0.243 4.077 4.320 -0.000 0.000 0.206 138 K C 1.507 177.931 176.600 -0.293 0.000 1.048 138 K CA 1.358 57.256 56.287 -0.647 0.000 0.933 138 K CB 0.284 32.238 32.500 -0.909 0.000 0.721 138 K HN 0.304 nan 8.250 nan 0.000 0.447 139 Q N 1.243 120.938 119.800 -0.174 0.000 2.020 139 Q HA -0.126 4.214 4.340 -0.000 0.000 0.198 139 Q C 1.507 177.466 176.000 -0.068 0.000 0.974 139 Q CA 1.927 57.669 55.803 -0.102 0.000 0.829 139 Q CB 0.014 28.710 28.738 -0.069 0.000 0.894 139 Q HN 0.185 nan 8.270 nan 0.000 0.433 140 K N -0.438 119.930 120.400 -0.053 0.000 2.032 140 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 140 K C 2.103 178.689 176.600 -0.024 0.000 1.048 140 K CA 1.548 57.817 56.287 -0.030 0.000 0.927 140 K CB -0.381 32.104 32.500 -0.025 0.000 0.712 140 K HN 0.072 nan 8.250 nan 0.000 0.441 141 V N 1.121 121.013 119.914 -0.037 0.000 2.231 141 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 141 V C 2.432 178.514 176.094 -0.020 0.000 1.054 141 V CA 2.319 64.606 62.300 -0.021 0.000 1.015 141 V CB -1.241 30.561 31.823 -0.033 0.000 0.638 141 V HN 0.568 nan 8.190 nan 0.000 0.444 142 G N -1.091 107.675 108.800 -0.056 0.000 2.529 142 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.219 142 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.219 142 G C 1.490 176.398 174.900 0.013 0.000 1.177 142 G CA 1.020 46.096 45.100 -0.040 0.000 0.773 142 G HN 0.484 nan 8.290 nan 0.000 0.573 143 Q N 0.032 119.840 119.800 0.012 0.000 1.967 143 Q HA -0.077 4.263 4.340 -0.000 0.000 0.202 143 Q C 3.076 179.113 176.000 0.062 0.000 0.985 143 Q CA 1.459 57.282 55.803 0.034 0.000 0.839 143 Q CB -1.067 27.683 28.738 0.020 0.000 0.906 143 Q HN 0.364 nan 8.270 nan 0.000 0.423 144 V N 1.722 121.675 119.914 0.064 0.000 2.370 144 V HA -0.329 3.791 4.120 -0.000 0.000 0.252 144 V C 2.448 178.624 176.094 0.137 0.000 1.068 144 V CA 1.827 64.190 62.300 0.106 0.000 1.061 144 V CB -1.317 30.576 31.823 0.116 0.000 0.656 144 V HN 0.364 nan 8.190 nan 0.000 0.455 145 A N 0.340 123.237 122.820 0.129 0.000 1.849 145 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 145 A C 2.481 180.216 177.584 0.251 0.000 1.202 145 A CA 2.640 54.789 52.037 0.187 0.000 0.629 145 A CB -1.132 17.934 19.000 0.110 0.000 0.834 145 A HN 0.629 nan 8.150 nan 0.000 0.447 146 A N -0.245 122.713 122.820 0.231 0.000 1.940 146 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 146 A C 1.907 179.536 177.584 0.075 0.000 1.176 146 A CA 1.727 53.865 52.037 0.168 0.000 0.631 146 A CB -1.021 18.059 19.000 0.133 0.000 0.814 146 A HN 0.745 nan 8.150 nan 0.000 0.446 147 N N -0.110 118.636 118.700 0.076 0.000 2.037 147 N HA -0.196 4.544 4.740 -0.000 0.000 0.196 147 N C 1.594 177.124 175.510 0.033 0.000 1.034 147 N CA 1.661 54.741 53.050 0.049 0.000 0.861 147 N CB -0.316 38.209 38.487 0.064 0.000 1.039 147 N HN 0.386 nan 8.380 nan 0.000 0.427 148 I N 1.369 121.971 120.570 0.053 0.000 2.179 148 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 148 I C 2.549 178.666 176.117 -0.001 0.000 1.088 148 I CA 1.168 62.483 61.300 0.025 0.000 1.357 148 I CB -1.351 36.676 38.000 0.045 0.000 1.051 148 I HN 0.239 nan 8.210 nan 0.000 0.409 149 R N 1.851 122.341 120.500 -0.016 0.000 2.103 149 R HA -0.190 4.150 4.340 -0.000 0.000 0.242 149 R C 2.313 178.556 176.300 -0.095 0.000 1.142 149 R CA 2.054 58.082 56.100 -0.121 0.000 0.960 149 R CB -0.367 29.758 30.300 -0.291 0.000 0.858 149 R HN 0.286 nan 8.270 nan 0.000 0.439 150 A N 1.752 124.540 122.820 -0.052 0.000 1.908 150 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 150 A C 2.125 179.705 177.584 -0.006 0.000 1.181 150 A CA 1.556 53.574 52.037 -0.032 0.000 0.627 150 A CB -0.500 18.492 19.000 -0.014 0.000 0.818 150 A HN 0.386 nan 8.150 nan 0.000 0.445 151 I N -1.359 119.207 120.570 -0.007 0.000 2.367 151 I HA -0.171 3.999 4.170 -0.000 0.000 0.256 151 I C 1.210 177.399 176.117 0.120 0.000 1.132 151 I CA 1.597 62.895 61.300 -0.003 0.000 1.397 151 I CB -1.083 36.898 38.000 -0.032 0.000 1.074 151 I HN 0.422 nan 8.210 nan 0.000 0.435 152 R N 0.955 121.512 120.500 0.095 0.000 3.130 152 R HA 0.194 4.534 4.340 -0.000 0.000 0.261 152 R C -0.424 175.855 176.300 -0.035 0.000 1.683 152 R CA -0.331 55.844 56.100 0.125 0.000 1.095 152 R CB 0.673 31.115 30.300 0.238 0.000 1.421 152 R HN -0.116 nan 8.270 nan 0.000 0.454 153 K N 3.045 123.406 120.400 -0.066 0.000 2.339 153 K HA 0.094 4.414 4.320 -0.000 0.000 0.260 153 K C -2.163 174.285 176.600 -0.254 0.000 0.989 153 K CA -1.161 55.025 56.287 -0.168 0.000 0.888 153 K CB 0.026 32.455 32.500 -0.118 0.000 0.983 153 K HN 0.381 nan 8.250 nan 0.000 0.515 154 P HA 0.003 nan 4.420 nan 0.000 0.271 154 P C -0.441 176.749 177.300 -0.184 0.000 1.216 154 P CA -0.015 62.797 63.100 -0.480 0.000 0.771 154 P CB 0.673 32.032 31.700 -0.568 0.000 0.864 155 S N 2.912 118.564 115.700 -0.079 0.000 2.466 155 S HA 0.212 4.682 4.470 -0.000 0.000 0.286 155 S C 1.511 176.102 174.600 -0.015 0.000 1.221 155 S CA -0.085 58.118 58.200 0.006 0.000 1.091 155 S CB -0.514 62.757 63.200 0.119 0.000 0.956 155 S HN 0.459 nan 8.310 nan 0.000 0.501 156 A N 5.238 127.979 122.820 -0.131 0.000 2.125 156 A HA 0.008 4.328 4.320 -0.000 0.000 0.219 156 A C 1.038 178.437 177.584 -0.308 0.000 1.156 156 A CA 1.156 53.034 52.037 -0.264 0.000 0.671 156 A CB -0.453 18.282 19.000 -0.442 0.000 0.794 156 A HN 0.929 nan 8.150 nan 0.000 0.459 157 Y N -1.833 118.402 120.300 -0.108 0.000 2.481 157 Y HA 0.264 4.814 4.550 -0.000 0.000 0.247 157 Y C 1.349 176.921 175.900 -0.547 0.000 1.151 157 Y CA -0.608 57.315 58.100 -0.295 0.000 1.238 157 Y CB 0.150 38.408 38.460 -0.336 0.000 1.179 157 Y HN 0.401 nan 8.280 nan 0.000 0.524 158 H N -1.015 118.134 119.070 0.131 0.000 4.325 158 H HA 0.320 4.876 4.556 -0.000 0.000 0.440 158 H C -0.669 174.697 175.328 0.064 0.000 1.251 158 H CA -0.507 55.590 56.048 0.080 0.000 0.795 158 H CB 0.866 30.663 29.762 0.058 0.000 1.013 158 H HN -0.101 nan 8.280 nan 0.000 0.798 159 E N 1.046 121.381 120.200 0.225 0.000 2.874 159 E HA 0.309 4.659 4.350 -0.000 0.000 0.320 159 E C -1.460 175.200 176.600 0.101 0.000 1.141 159 E CA -0.222 56.268 56.400 0.149 0.000 0.774 159 E CB 0.628 30.334 29.700 0.011 0.000 1.542 159 E HN 0.305 nan 8.360 nan 0.000 0.380 160 K N 1.185 121.655 120.400 0.117 0.000 2.495 160 K HA 0.767 5.087 4.320 -0.000 0.000 0.268 160 K C -0.186 176.257 176.600 -0.262 0.000 1.008 160 K CA -0.580 55.570 56.287 -0.228 0.000 0.882 160 K CB 1.894 34.140 32.500 -0.423 0.000 1.443 160 K HN 0.543 nan 8.250 nan 0.000 0.447 161 G N 0.856 109.314 108.800 -0.569 0.000 2.804 161 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.230 161 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.230 161 G C -0.131 174.656 174.900 -0.189 0.000 1.386 161 G CA -0.640 44.306 45.100 -0.255 0.000 0.875 161 G HN 0.402 nan 8.290 nan 0.000 0.557 162 I N -0.253 120.219 120.570 -0.163 0.000 2.948 162 I HA 0.371 4.541 4.170 -0.000 0.000 0.290 162 I C 0.601 176.487 176.117 -0.386 0.000 1.226 162 I CA 0.593 61.808 61.300 -0.143 0.000 1.413 162 I CB -0.494 37.439 38.000 -0.111 0.000 1.352 162 I HN 0.516 nan 8.210 nan 0.000 0.597 163 Y N 2.473 122.730 120.300 -0.072 0.000 2.609 163 Y HA 0.359 4.909 4.550 -0.000 0.000 0.336 163 Y C -0.087 175.825 175.900 0.019 0.000 1.129 163 Y CA -0.604 57.447 58.100 -0.082 0.000 1.040 163 Y CB 1.479 39.919 38.460 -0.032 0.000 1.310 163 Y HN 0.280 nan 8.280 nan 0.000 0.460 164 Y N 0.471 120.882 120.300 0.185 0.000 3.255 164 Y HA 0.547 5.098 4.550 0.000 0.000 0.254 164 Y C 1.277 177.233 175.900 0.092 0.000 0.887 164 Y CA 0.148 58.312 58.100 0.107 0.000 1.161 164 Y CB -0.461 38.043 38.460 0.073 0.000 1.152 164 Y HN 0.556 nan 8.280 nan 0.000 0.513 165 A N -0.499 122.488 122.820 0.278 0.000 2.610 165 A HA 0.507 4.827 4.320 -0.000 0.000 0.291 165 A C 0.544 178.202 177.584 0.124 0.000 1.116 165 A CA 0.391 52.513 52.037 0.141 0.000 0.963 165 A CB -0.789 18.260 19.000 0.081 0.000 1.220 165 A HN 0.462 nan 8.150 nan 0.000 0.530 166 G N 0.098 109.004 108.800 0.177 0.000 2.412 166 G HA2 0.508 4.468 3.960 -0.000 0.000 0.318 166 G HA3 0.508 4.468 3.960 -0.000 0.000 0.318 166 G C -0.190 174.771 174.900 0.103 0.000 1.146 166 G CA -0.593 44.588 45.100 0.135 0.000 0.882 166 G HN 0.519 nan 8.290 nan 0.000 0.501 167 E N 1.432 121.669 120.200 0.063 0.000 2.485 167 E HA 0.082 4.432 4.350 -0.000 0.000 0.266 167 E C -1.825 174.799 176.600 0.040 0.000 1.137 167 E CA -0.739 55.677 56.400 0.027 0.000 1.010 167 E CB -0.100 29.613 29.700 0.022 0.000 0.986 167 E HN 0.319 nan 8.360 nan 0.000 0.460 168 P HA -0.090 nan 4.420 nan 0.000 0.274 168 P C 0.323 177.669 177.300 0.076 0.000 1.260 168 P CA -0.254 62.845 63.100 -0.001 0.000 0.793 168 P CB 0.834 32.479 31.700 -0.092 0.000 1.048 169 V N 0.422 120.408 119.914 0.119 0.000 2.492 169 V HA 0.055 4.175 4.120 -0.000 0.000 0.241 169 V C 0.707 176.809 176.094 0.013 0.000 1.041 169 V CA 1.117 63.448 62.300 0.051 0.000 1.057 169 V CB -0.764 31.074 31.823 0.026 0.000 0.711 169 V HN 0.748 nan 8.190 nan 0.000 0.468 170 R N 0.000 120.513 120.500 0.022 0.000 2.786 170 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 170 R CA 0.000 56.109 56.100 0.014 0.000 0.921 170 R CB 0.000 30.306 30.300 0.009 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535