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 2wrl_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 IYYAGEPVRL KPGKAGA 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 0.000 177.295 177.300 -0.008 0.000 1.155 12 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 12 P CB 0.000 31.693 31.700 -0.011 0.000 0.726 13 K N 0.251 120.647 120.400 -0.007 0.000 2.001 13 K HA 0.045 4.365 4.320 -0.000 0.000 0.221 13 K C 1.440 178.036 176.600 -0.007 0.000 0.991 13 K CA 1.535 57.818 56.287 -0.006 0.000 1.047 13 K CB -1.265 31.233 32.500 -0.004 0.000 0.867 13 K HN 0.764 nan 8.250 nan 0.000 0.469 14 G N 2.379 111.175 108.800 -0.007 0.000 3.297 14 G HA2 0.139 4.099 3.960 -0.000 0.000 0.225 14 G HA3 0.139 4.099 3.960 -0.000 0.000 0.225 14 G C 0.482 175.375 174.900 -0.011 0.000 1.171 14 G CA 0.246 45.342 45.100 -0.008 0.000 1.652 14 G HN 0.200 nan 8.290 nan 0.000 0.564 15 V N -3.166 116.741 119.914 -0.012 0.000 3.267 15 V HA 0.945 5.065 4.120 -0.000 0.000 0.317 15 V C -0.155 175.931 176.094 -0.013 0.000 1.131 15 V CA -1.014 61.277 62.300 -0.015 0.000 1.031 15 V CB 2.188 34.002 31.823 -0.016 0.000 1.159 15 V HN 0.064 nan 8.190 nan 0.000 0.454 16 S N 0.174 115.866 115.700 -0.014 0.000 2.545 16 S HA 0.391 4.861 4.470 -0.000 0.000 0.259 16 S C -0.944 173.649 174.600 -0.013 0.000 1.092 16 S CA -0.456 57.736 58.200 -0.012 0.000 1.054 16 S CB 1.212 64.405 63.200 -0.011 0.000 1.146 16 S HN 0.881 nan 8.310 nan 0.000 0.447 17 V N 3.775 123.682 119.914 -0.012 0.000 2.247 17 V HA 0.248 4.368 4.120 -0.000 0.000 0.262 17 V C 0.838 176.925 176.094 -0.011 0.000 1.096 17 V CA -0.415 61.877 62.300 -0.013 0.000 0.895 17 V CB 0.093 31.908 31.823 -0.013 0.000 1.141 17 V HN 0.733 nan 8.190 nan 0.000 0.478 18 E N 2.121 122.315 120.200 -0.011 0.000 3.368 18 E HA 0.411 4.761 4.350 -0.000 0.000 0.320 18 E C -0.146 176.448 176.600 -0.010 0.000 1.507 18 E CA 0.137 56.532 56.400 -0.009 0.000 1.600 18 E CB 1.035 30.730 29.700 -0.009 0.000 1.117 18 E HN 0.372 nan 8.360 nan 0.000 0.726 19 V N -1.889 118.020 119.914 -0.009 0.000 3.080 19 V HA 0.807 4.927 4.120 -0.000 0.000 0.311 19 V C -0.549 175.541 176.094 -0.008 0.000 1.389 19 V CA -0.095 62.200 62.300 -0.008 0.000 1.049 19 V CB 1.619 33.437 31.823 -0.008 0.000 1.078 19 V HN 0.938 nan 8.190 nan 0.000 0.468 20 A N -0.308 122.507 122.820 -0.007 0.000 2.590 20 A HA 0.617 4.937 4.320 -0.000 0.000 0.286 20 A C -2.840 174.740 177.584 -0.006 0.000 1.022 20 A CA 0.204 52.237 52.037 -0.006 0.000 0.558 20 A CB -0.799 18.197 19.000 -0.006 0.000 1.544 20 A HN 0.568 nan 8.150 nan 0.000 0.697 21 P HA 0.116 nan 4.420 nan 0.000 0.202 21 P C 1.314 178.612 177.300 -0.005 0.000 1.189 21 P CA 2.244 65.342 63.100 -0.004 0.000 0.921 21 P CB 0.044 31.742 31.700 -0.003 0.000 0.756 22 G N -2.237 106.561 108.800 -0.004 0.000 3.079 22 G HA2 0.088 4.048 3.960 -0.000 0.000 0.233 22 G HA3 0.088 4.048 3.960 -0.000 0.000 0.233 22 G C 0.510 175.406 174.900 -0.006 0.000 1.062 22 G CA -0.180 44.918 45.100 -0.004 0.000 0.809 22 G HN 0.084 nan 8.290 nan 0.000 0.535 23 R N -0.178 120.318 120.500 -0.006 0.000 2.560 23 R HA 0.553 4.893 4.340 -0.000 0.000 0.270 23 R C -1.128 175.167 176.300 -0.009 0.000 1.074 23 R CA -0.247 55.848 56.100 -0.007 0.000 1.140 23 R CB 1.809 32.106 30.300 -0.006 0.000 1.073 23 R HN -0.047 nan 8.270 nan 0.000 0.527 24 V N 2.794 122.701 119.914 -0.011 0.000 2.675 24 V HA 0.117 4.237 4.120 -0.000 0.000 0.266 24 V C -0.565 175.521 176.094 -0.013 0.000 0.974 24 V CA -0.856 61.437 62.300 -0.012 0.000 0.890 24 V CB 1.283 33.097 31.823 -0.015 0.000 1.055 24 V HN 0.688 nan 8.190 nan 0.000 0.477 25 K N 2.411 122.804 120.400 -0.012 0.000 2.355 25 K HA 0.586 4.906 4.320 -0.000 0.000 0.270 25 K C -0.573 176.018 176.600 -0.015 0.000 1.003 25 K CA -0.238 56.041 56.287 -0.013 0.000 0.957 25 K CB 1.468 33.961 32.500 -0.011 0.000 0.939 25 K HN 0.358 nan 8.250 nan 0.000 0.482 26 V N 3.423 123.327 119.914 -0.017 0.000 2.462 26 V HA 0.140 4.260 4.120 -0.000 0.000 0.288 26 V C -0.868 175.214 176.094 -0.021 0.000 1.020 26 V CA -0.932 61.356 62.300 -0.020 0.000 0.857 26 V CB 1.363 33.172 31.823 -0.023 0.000 1.013 26 V HN 0.669 nan 8.190 nan 0.000 0.431 27 K N 3.418 123.808 120.400 -0.018 0.000 2.227 27 K HA 0.781 5.101 4.320 -0.000 0.000 0.280 27 K C 0.406 176.994 176.600 -0.020 0.000 1.041 27 K CA -0.239 56.038 56.287 -0.017 0.000 0.905 27 K CB 2.121 34.613 32.500 -0.013 0.000 1.068 27 K HN 0.797 nan 8.250 nan 0.000 0.470 28 G N 2.226 111.013 108.800 -0.023 0.000 2.870 28 G HA2 0.321 4.281 3.960 -0.000 0.000 0.299 28 G HA3 0.321 4.281 3.960 -0.000 0.000 0.299 28 G C -2.268 172.619 174.900 -0.022 0.000 1.324 28 G CA -0.899 44.186 45.100 -0.025 0.000 0.808 28 G HN 0.260 nan 8.290 nan 0.000 0.535 29 P HA 0.048 nan 4.420 nan 0.000 0.214 29 P C 1.648 178.942 177.300 -0.010 0.000 1.162 29 P CA 1.081 64.173 63.100 -0.012 0.000 0.874 29 P CB 0.287 31.983 31.700 -0.008 0.000 0.784 30 K N -0.766 119.616 120.400 -0.030 0.000 2.103 30 K HA 0.198 4.518 4.320 -0.000 0.000 0.204 30 K C 1.429 178.018 176.600 -0.020 0.000 1.052 30 K CA 1.194 57.465 56.287 -0.025 0.000 0.945 30 K CB -0.705 31.735 32.500 -0.100 0.000 0.722 30 K HN 0.288 nan 8.250 nan 0.000 0.443 31 G N 0.006 108.787 108.800 -0.032 0.000 2.340 31 G HA2 0.184 4.144 3.960 -0.000 0.000 0.299 31 G HA3 0.184 4.144 3.960 -0.000 0.000 0.299 31 G C -1.829 173.054 174.900 -0.027 0.000 1.291 31 G CA -0.729 44.357 45.100 -0.023 0.000 0.841 31 G HN -0.008 nan 8.290 nan 0.000 0.500 32 E N -0.819 119.368 120.200 -0.022 0.000 2.207 32 E HA 0.711 5.061 4.350 -0.000 0.000 0.270 32 E C -0.911 175.676 176.600 -0.022 0.000 0.927 32 E CA -0.738 55.650 56.400 -0.021 0.000 0.799 32 E CB 1.641 31.332 29.700 -0.015 0.000 1.172 32 E HN 0.394 nan 8.360 nan 0.000 0.404 33 L N 2.866 124.075 121.223 -0.022 0.000 2.385 33 L HA 0.406 4.746 4.340 -0.000 0.000 0.273 33 L C -0.441 176.419 176.870 -0.017 0.000 0.990 33 L CA -0.856 53.972 54.840 -0.021 0.000 0.821 33 L CB 1.956 43.999 42.059 -0.026 0.000 1.279 33 L HN 0.458 nan 8.230 nan 0.000 0.412 34 E N 3.262 123.454 120.200 -0.014 0.000 1.986 34 E HA 0.184 4.534 4.350 -0.000 0.000 0.264 34 E C -0.797 175.796 176.600 -0.011 0.000 1.023 34 E CA -0.326 56.068 56.400 -0.011 0.000 0.834 34 E CB 1.727 31.421 29.700 -0.009 0.000 1.111 34 E HN 0.231 nan 8.360 nan 0.000 0.417 35 V N 6.392 126.298 119.914 -0.013 0.000 2.352 35 V HA 0.097 4.217 4.120 -0.000 0.000 0.253 35 V C -1.809 174.279 176.094 -0.011 0.000 1.083 35 V CA -1.373 60.919 62.300 -0.013 0.000 0.993 35 V CB 0.166 31.979 31.823 -0.017 0.000 1.111 35 V HN 0.364 nan 8.190 nan 0.000 0.490 36 P HA 0.178 nan 4.420 nan 0.000 0.269 36 P C -0.529 176.767 177.300 -0.006 0.000 1.263 36 P CA 0.350 63.446 63.100 -0.006 0.000 0.813 36 P CB 1.176 32.874 31.700 -0.003 0.000 0.868 37 V N 2.568 122.478 119.914 -0.007 0.000 3.019 37 V HA 0.432 4.551 4.120 -0.000 0.000 0.317 37 V C 0.710 176.802 176.094 -0.003 0.000 1.094 37 V CA -0.775 61.521 62.300 -0.007 0.000 1.000 37 V CB 1.910 33.725 31.823 -0.013 0.000 1.060 37 V HN 0.510 nan 8.190 nan 0.000 0.443 38 S N 1.204 116.904 115.700 0.000 0.000 2.586 38 S HA 0.399 4.869 4.470 -0.000 0.000 0.274 38 S C -2.005 172.595 174.600 -0.000 0.000 1.281 38 S CA -1.204 56.999 58.200 0.005 0.000 1.035 38 S CB 1.212 64.422 63.200 0.016 0.000 0.962 38 S HN 0.631 nan 8.310 nan 0.000 0.512 39 P HA 0.084 nan 4.420 nan 0.000 0.269 39 P C -0.580 176.709 177.300 -0.019 0.000 1.376 39 P CA 0.394 63.490 63.100 -0.007 0.000 0.775 39 P CB -0.074 31.625 31.700 -0.001 0.000 1.345 40 E N -0.035 120.152 120.200 -0.022 0.000 2.341 40 E HA 0.271 4.621 4.350 -0.000 0.000 0.279 40 E C 0.500 177.062 176.600 -0.065 0.000 1.395 40 E CA -0.109 56.253 56.400 -0.063 0.000 1.648 40 E CB 0.422 30.100 29.700 -0.038 0.000 1.524 40 E HN 0.180 nan 8.360 nan 0.000 0.462 41 M N -0.349 119.221 119.600 -0.050 0.000 1.337 41 M HA 0.055 4.535 4.480 -0.000 0.000 0.220 41 M C -1.012 175.274 176.300 -0.022 0.000 2.047 41 M CA 0.928 56.210 55.300 -0.030 0.000 0.559 41 M CB 0.437 33.033 32.600 -0.007 0.000 1.941 41 M HN 0.121 nan 8.290 nan 0.000 0.649 42 R N 1.454 121.944 120.500 -0.016 0.000 2.950 42 R HA 0.010 4.350 4.340 -0.000 0.000 0.270 42 R C -1.535 174.759 176.300 -0.009 0.000 1.034 42 R CA 0.454 56.547 56.100 -0.013 0.000 0.668 42 R CB -2.087 28.205 30.300 -0.014 0.000 1.350 42 R HN 0.935 nan 8.270 nan 0.000 0.384 43 V N -0.370 119.538 119.914 -0.009 0.000 2.785 43 V HA 0.861 4.981 4.120 -0.000 0.000 0.300 43 V C 0.741 176.830 176.094 -0.008 0.000 1.062 43 V CA -0.287 62.009 62.300 -0.008 0.000 1.029 43 V CB 1.917 33.734 31.823 -0.011 0.000 1.024 43 V HN 0.147 nan 8.190 nan 0.000 0.477 44 V N 2.000 121.911 119.914 -0.006 0.000 3.156 44 V HA 0.394 4.514 4.120 -0.000 0.000 0.311 44 V C 0.402 176.492 176.094 -0.006 0.000 1.208 44 V CA -0.638 61.658 62.300 -0.006 0.000 1.063 44 V CB 2.062 33.882 31.823 -0.005 0.000 1.098 44 V HN 0.731 nan 8.190 nan 0.000 0.452 45 V N 1.169 121.079 119.914 -0.006 0.000 3.102 45 V HA 0.038 4.158 4.120 -0.000 0.000 0.371 45 V C 0.816 176.907 176.094 -0.004 0.000 1.414 45 V CA -0.112 62.184 62.300 -0.006 0.000 1.565 45 V CB -1.952 29.867 31.823 -0.007 0.000 1.273 45 V HN 0.929 nan 8.190 nan 0.000 0.478 46 E N 1.898 122.096 120.200 -0.003 0.000 2.901 46 E HA -0.098 4.252 4.350 -0.000 0.000 0.225 46 E C 0.443 177.042 176.600 -0.001 0.000 1.184 46 E CA 0.482 56.881 56.400 -0.002 0.000 0.933 46 E CB -0.549 29.151 29.700 0.000 0.000 1.021 46 E HN 0.844 nan 8.360 nan 0.000 0.517 47 E N 0.284 120.483 120.200 -0.002 0.000 2.880 47 E HA -0.279 4.071 4.350 -0.000 0.000 0.305 47 E C 1.105 177.703 176.600 -0.002 0.000 1.377 47 E CA 0.731 57.130 56.400 -0.001 0.000 1.484 47 E CB -1.631 28.069 29.700 -0.000 0.000 1.884 47 E HN 0.504 nan 8.360 nan 0.000 0.555 48 G N 1.031 109.830 108.800 -0.002 0.000 2.733 48 G HA2 0.117 4.077 3.960 -0.000 0.000 0.213 48 G HA3 0.117 4.077 3.960 -0.000 0.000 0.213 48 G C 0.920 175.818 174.900 -0.004 0.000 1.351 48 G CA 1.991 47.090 45.100 -0.003 0.000 0.853 48 G HN 0.541 nan 8.290 nan 0.000 0.590 49 V N -1.350 118.562 119.914 -0.004 0.000 3.698 49 V HA 0.565 4.685 4.120 -0.000 0.000 0.280 49 V C 0.488 176.578 176.094 -0.005 0.000 0.995 49 V CA -1.026 61.271 62.300 -0.005 0.000 1.000 49 V CB 0.806 32.626 31.823 -0.005 0.000 1.248 49 V HN 0.207 nan 8.190 nan 0.000 0.429 50 V N 0.256 120.165 119.914 -0.008 0.000 2.769 50 V HA 0.571 4.691 4.120 -0.000 0.000 0.312 50 V C 0.165 176.255 176.094 -0.006 0.000 1.058 50 V CA -0.774 61.521 62.300 -0.008 0.000 0.952 50 V CB 1.586 33.401 31.823 -0.013 0.000 1.019 50 V HN 0.853 nan 8.190 nan 0.000 0.445 51 R N 1.305 121.803 120.500 -0.003 0.000 2.828 51 R HA 0.837 5.177 4.340 -0.000 0.000 0.264 51 R C -1.547 174.753 176.300 0.000 0.000 1.022 51 R CA -0.754 55.349 56.100 0.004 0.000 1.021 51 R CB 2.098 32.406 30.300 0.012 0.000 1.163 51 R HN 0.451 nan 8.270 nan 0.000 0.494 52 V N 1.932 121.853 119.914 0.013 0.000 2.658 52 V HA 0.105 4.225 4.120 -0.000 0.000 0.259 52 V C -0.244 175.911 176.094 0.102 0.000 0.933 52 V CA -0.531 61.773 62.300 0.007 0.000 0.871 52 V CB 0.951 32.726 31.823 -0.081 0.000 1.062 52 V HN 0.637 nan 8.190 nan 0.000 0.479 53 E N 3.187 123.443 120.200 0.094 0.000 3.196 53 E HA 0.643 4.993 4.350 -0.000 0.000 0.268 53 E C 0.014 176.694 176.600 0.133 0.000 1.430 53 E CA -0.453 56.017 56.400 0.116 0.000 1.176 53 E CB 1.105 30.829 29.700 0.039 0.000 1.228 53 E HN 0.702 nan 8.360 nan 0.000 0.730 54 R N -1.319 119.206 120.500 0.043 0.000 2.579 54 R HA 0.338 4.678 4.340 -0.000 0.000 0.260 54 R C -2.330 173.907 176.300 -0.104 0.000 1.103 54 R CA -1.052 55.036 56.100 -0.020 0.000 0.942 54 R CB 0.175 30.500 30.300 0.043 0.000 1.251 54 R HN 0.179 nan 8.270 nan 0.000 0.450 55 P HA -0.308 nan 4.420 nan 0.000 0.212 55 P C 0.159 177.410 177.300 -0.082 0.000 0.886 55 P CA 1.706 64.687 63.100 -0.198 0.000 1.017 55 P CB -0.144 31.338 31.700 -0.363 0.000 0.686 56 S N -1.254 114.464 115.700 0.030 0.000 2.623 56 S HA 0.258 4.728 4.470 -0.000 0.000 0.287 56 S C 0.395 175.130 174.600 0.224 0.000 1.123 56 S CA -0.584 57.749 58.200 0.221 0.000 1.016 56 S CB 0.642 64.025 63.200 0.305 0.000 1.233 56 S HN 0.065 nan 8.310 nan 0.000 0.512 57 D N 0.493 120.975 120.400 0.136 0.000 2.623 57 D HA 0.314 4.954 4.640 -0.000 0.000 0.252 57 D C -0.263 176.049 176.300 0.020 0.000 1.294 57 D CA -0.092 53.945 54.000 0.063 0.000 0.824 57 D CB 0.279 41.088 40.800 0.014 0.000 1.070 57 D HN 0.545 nan 8.370 nan 0.000 0.487 58 E N 0.416 120.598 120.200 -0.031 0.000 2.416 58 E HA 0.139 4.489 4.350 -0.000 0.000 0.254 58 E C 1.276 177.822 176.600 -0.091 0.000 1.241 58 E CA -0.325 55.995 56.400 -0.133 0.000 0.969 58 E CB 1.594 31.091 29.700 -0.339 0.000 0.999 58 E HN -0.060 nan 8.360 nan 0.000 0.481 59 R N 0.669 121.120 120.500 -0.081 0.000 2.073 59 R HA -0.178 4.162 4.340 -0.000 0.000 0.234 59 R C 2.274 178.559 176.300 -0.025 0.000 1.134 59 R CA 1.795 57.873 56.100 -0.037 0.000 0.952 59 R CB -0.021 30.259 30.300 -0.032 0.000 0.850 59 R HN 0.451 nan 8.270 nan 0.000 0.433 60 R N -0.968 119.487 120.500 -0.075 0.000 2.115 60 R HA -0.226 4.114 4.340 -0.000 0.000 0.239 60 R C 2.213 178.570 176.300 0.095 0.000 1.133 60 R CA 2.227 58.311 56.100 -0.025 0.000 0.935 60 R CB -1.003 29.242 30.300 -0.091 0.000 0.853 60 R HN 0.553 nan 8.270 nan 0.000 0.433 61 H N 0.592 119.675 119.070 0.022 0.000 2.256 61 H HA -0.067 4.489 4.556 -0.000 0.000 0.299 61 H C 2.278 177.636 175.328 0.050 0.000 1.071 61 H CA 1.152 57.219 56.048 0.032 0.000 1.280 61 H CB -0.040 29.731 29.762 0.014 0.000 1.370 61 H HN 0.149 nan 8.280 nan 0.000 0.490 62 K N 0.558 121.050 120.400 0.154 0.000 2.077 62 K HA -0.206 4.114 4.320 -0.000 0.000 0.213 62 K C 2.550 179.229 176.600 0.132 0.000 1.051 62 K CA 1.873 58.214 56.287 0.090 0.000 0.929 62 K CB -0.152 32.373 32.500 0.042 0.000 0.715 62 K HN 0.147 nan 8.250 nan 0.000 0.451 63 S N 1.260 117.022 115.700 0.104 0.000 2.344 63 S HA -0.113 4.357 4.470 -0.000 0.000 0.217 63 S C 1.984 176.642 174.600 0.097 0.000 1.033 63 S CA 1.166 59.418 58.200 0.087 0.000 1.017 63 S CB -0.327 62.907 63.200 0.057 0.000 0.941 63 S HN 0.202 nan 8.310 nan 0.000 0.430 64 L N 1.004 122.291 121.223 0.106 0.000 2.081 64 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 64 L C 1.629 178.548 176.870 0.080 0.000 1.080 64 L CA 0.924 55.815 54.840 0.084 0.000 0.754 64 L CB -0.818 41.298 42.059 0.095 0.000 0.893 64 L HN 0.480 nan 8.230 nan 0.000 0.433 65 H N 0.065 119.154 119.070 0.032 0.000 2.790 65 H HA 0.151 4.707 4.556 -0.000 0.000 0.358 65 H C 1.041 176.379 175.328 0.016 0.000 1.103 65 H CA 1.092 57.151 56.048 0.017 0.000 1.426 65 H CB 1.239 31.012 29.762 0.019 0.000 1.424 65 H HN 0.251 nan 8.280 nan 0.000 0.599 66 G N 4.121 112.566 108.800 -0.592 0.000 3.329 66 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.220 66 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.220 66 G C 1.254 176.077 174.900 -0.128 0.000 1.358 66 G CA 0.571 45.516 45.100 -0.260 0.000 0.856 66 G HN 0.641 nan 8.290 nan 0.000 0.551 67 L N 1.515 122.704 121.223 -0.058 0.000 1.997 67 L HA -0.032 4.308 4.340 -0.000 0.000 0.216 67 L C 2.955 179.792 176.870 -0.056 0.000 1.074 67 L CA 3.867 58.688 54.840 -0.032 0.000 0.763 67 L CB -1.058 40.997 42.059 -0.005 0.000 0.890 67 L HN 0.555 nan 8.230 nan 0.000 0.434 68 T N -0.732 113.774 114.554 -0.079 0.000 2.643 68 T HA -0.259 4.091 4.350 -0.000 0.000 0.264 68 T C 1.911 176.548 174.700 -0.105 0.000 1.045 68 T CA 1.489 63.540 62.100 -0.081 0.000 1.155 68 T CB -0.472 68.344 68.868 -0.087 0.000 0.863 68 T HN 0.362 nan 8.240 nan 0.000 0.420 69 R N 0.702 121.094 120.500 -0.180 0.000 2.350 69 R HA -0.166 4.174 4.340 -0.000 0.000 0.246 69 R C 1.352 177.595 176.300 -0.096 0.000 1.182 69 R CA 1.583 57.578 56.100 -0.175 0.000 1.030 69 R CB -0.221 29.903 30.300 -0.294 0.000 0.861 69 R HN 0.363 nan 8.270 nan 0.000 0.483 70 T N -0.861 113.648 114.554 -0.074 0.000 2.987 70 T HA 0.116 4.466 4.350 -0.000 0.000 0.248 70 T C 1.291 175.970 174.700 -0.034 0.000 0.997 70 T CA -0.186 61.887 62.100 -0.044 0.000 1.013 70 T CB 0.172 69.022 68.868 -0.031 0.000 1.077 70 T HN 0.024 nan 8.240 nan 0.000 0.483 71 L N 1.425 122.627 121.223 -0.035 0.000 2.191 71 L HA -0.033 4.307 4.340 -0.000 0.000 0.212 71 L C 1.998 178.851 176.870 -0.029 0.000 1.103 71 L CA 1.000 55.825 54.840 -0.026 0.000 0.769 71 L CB -0.559 41.486 42.059 -0.023 0.000 0.908 71 L HN 0.251 nan 8.230 nan 0.000 0.438 72 I N -0.360 120.189 120.570 -0.036 0.000 2.086 72 I HA -0.223 3.947 4.170 -0.000 0.000 0.233 72 I C 2.721 178.819 176.117 -0.031 0.000 1.060 72 I CA 1.506 62.785 61.300 -0.035 0.000 1.326 72 I CB -1.723 36.252 38.000 -0.042 0.000 1.067 72 I HN 0.199 nan 8.210 nan 0.000 0.398 73 A N 1.316 124.117 122.820 -0.032 0.000 1.985 73 A HA -0.274 4.046 4.320 -0.000 0.000 0.223 73 A C 2.042 179.610 177.584 -0.026 0.000 1.189 73 A CA 2.317 54.338 52.037 -0.027 0.000 0.658 73 A CB -0.898 18.087 19.000 -0.024 0.000 0.820 73 A HN 0.573 nan 8.150 nan 0.000 0.464 74 N N -0.374 118.310 118.700 -0.026 0.000 2.300 74 N HA 0.021 4.761 4.740 -0.000 0.000 0.179 74 N C 1.865 177.355 175.510 -0.033 0.000 1.016 74 N CA 1.218 54.252 53.050 -0.027 0.000 0.876 74 N CB -0.406 38.069 38.487 -0.020 0.000 0.979 74 N HN 0.503 nan 8.380 nan 0.000 0.432 75 A N 0.849 123.650 122.820 -0.031 0.000 2.015 75 A HA -0.011 4.309 4.320 -0.000 0.000 0.219 75 A C 2.413 179.974 177.584 -0.037 0.000 1.163 75 A CA 0.839 52.856 52.037 -0.033 0.000 0.646 75 A CB -0.415 18.568 19.000 -0.028 0.000 0.806 75 A HN 0.049 nan 8.150 nan 0.000 0.448 76 V N 0.252 120.145 119.914 -0.035 0.000 2.239 76 V HA -0.214 3.906 4.120 -0.000 0.000 0.236 76 V C 2.140 178.208 176.094 -0.044 0.000 1.040 76 V CA 2.121 64.400 62.300 -0.035 0.000 0.996 76 V CB -0.729 31.077 31.823 -0.028 0.000 0.640 76 V HN 0.519 nan 8.190 nan 0.000 0.456 77 K N 0.723 121.097 120.400 -0.043 0.000 2.520 77 K HA -0.100 4.220 4.320 -0.000 0.000 0.197 77 K C 1.840 178.392 176.600 -0.081 0.000 1.043 77 K CA 0.989 57.245 56.287 -0.052 0.000 0.944 77 K CB -0.529 31.948 32.500 -0.038 0.000 0.770 77 K HN 0.594 nan 8.250 nan 0.000 0.480 78 G N 0.788 109.540 108.800 -0.079 0.000 2.511 78 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.217 78 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.217 78 G C 1.393 176.211 174.900 -0.137 0.000 1.133 78 G CA 0.724 45.762 45.100 -0.104 0.000 0.792 78 G HN 0.292 nan 8.290 nan 0.000 0.539 79 V N -1.300 118.550 119.914 -0.107 0.000 3.644 79 V HA 0.256 4.376 4.120 -0.000 0.000 0.267 79 V C 1.472 177.503 176.094 -0.105 0.000 1.277 79 V CA 0.930 63.169 62.300 -0.102 0.000 1.096 79 V CB 0.260 32.046 31.823 -0.062 0.000 0.828 79 V HN 0.282 nan 8.190 nan 0.000 0.446 80 S N 0.871 116.510 115.700 -0.102 0.000 2.738 80 S HA 0.357 4.827 4.470 -0.000 0.000 0.227 80 S C 0.098 174.632 174.600 -0.110 0.000 1.311 80 S CA -0.207 57.946 58.200 -0.078 0.000 1.249 80 S CB -1.084 62.087 63.200 -0.048 0.000 1.030 80 S HN 0.702 nan 8.310 nan 0.000 0.512 81 E N -0.161 119.910 120.200 -0.214 0.000 4.156 81 E HA -0.153 4.197 4.350 -0.000 0.000 0.158 81 E C 0.281 176.683 176.600 -0.330 0.000 1.861 81 E CA 0.537 56.711 56.400 -0.377 0.000 0.926 81 E CB -1.458 28.234 29.700 -0.013 0.000 1.062 81 E HN 0.798 nan 8.360 nan 0.000 0.347 82 G N 1.375 109.871 108.800 -0.507 0.000 4.552 82 G HA2 0.326 4.286 3.960 -0.000 0.000 0.281 82 G HA3 0.326 4.286 3.960 -0.000 0.000 0.281 82 G C 0.381 175.194 174.900 -0.145 0.000 1.037 82 G CA -0.429 44.540 45.100 -0.219 0.000 0.806 82 G HN 0.312 nan 8.290 nan 0.000 0.495 83 Y N 1.178 121.481 120.300 0.005 0.000 2.387 83 Y HA 0.331 4.881 4.550 0.000 0.000 0.234 83 Y C 1.800 177.702 175.900 0.003 0.000 1.007 83 Y CA 0.603 58.709 58.100 0.009 0.000 1.012 83 Y CB -1.185 37.284 38.460 0.015 0.000 1.017 83 Y HN 0.374 nan 8.280 nan 0.000 0.486 84 S N -0.180 115.685 115.700 0.276 0.000 3.922 84 S HA -0.135 4.335 4.470 -0.000 0.000 0.641 84 S C -0.609 174.018 174.600 0.045 0.000 1.746 84 S CA 0.251 58.522 58.200 0.117 0.000 1.907 84 S CB -0.843 62.408 63.200 0.084 0.000 0.326 84 S HN 1.096 nan 8.310 nan 0.000 1.786 85 K N 0.378 120.776 120.400 -0.004 0.000 7.265 85 K HA -0.170 4.150 4.320 -0.000 0.000 0.656 85 K C -0.864 175.681 176.600 -0.092 0.000 2.578 85 K CA 1.684 57.928 56.287 -0.072 0.000 1.945 85 K CB -1.036 31.401 32.500 -0.105 0.000 2.193 85 K HN 1.185 nan 8.250 nan 0.000 0.248 86 E N 5.230 125.357 120.200 -0.122 0.000 2.393 86 E HA 0.572 4.922 4.350 -0.000 0.000 0.273 86 E C -0.969 175.557 176.600 -0.124 0.000 0.918 86 E CA -0.928 55.408 56.400 -0.106 0.000 0.773 86 E CB 1.275 30.940 29.700 -0.057 0.000 1.275 86 E HN 0.431 nan 8.360 nan 0.000 0.451 87 L N 1.877 123.050 121.223 -0.084 0.000 2.325 87 L HA 0.359 4.699 4.340 -0.000 0.000 0.281 87 L C -0.362 176.529 176.870 0.036 0.000 1.004 87 L CA -1.141 53.688 54.840 -0.017 0.000 0.823 87 L CB 1.417 43.466 42.059 -0.017 0.000 1.236 87 L HN 0.366 nan 8.230 nan 0.000 0.415 88 L N 4.852 126.127 121.223 0.087 0.000 2.331 88 L HA 0.357 4.697 4.340 -0.000 0.000 0.278 88 L C -0.069 176.886 176.870 0.141 0.000 1.106 88 L CA -0.201 54.686 54.840 0.078 0.000 0.824 88 L CB 1.289 43.377 42.059 0.047 0.000 1.142 88 L HN 0.497 nan 8.230 nan 0.000 0.443 89 I N 2.571 123.207 120.570 0.109 0.000 2.382 89 I HA 0.431 4.601 4.170 -0.000 0.000 0.285 89 I C -0.137 176.048 176.117 0.112 0.000 1.007 89 I CA -0.402 60.991 61.300 0.156 0.000 1.142 89 I CB 0.947 39.029 38.000 0.136 0.000 1.289 89 I HN 0.278 nan 8.210 nan 0.000 0.453 90 K N 4.689 125.167 120.400 0.131 0.000 2.148 90 K HA 0.938 5.258 4.320 -0.000 0.000 0.239 90 K C 0.449 176.979 176.600 -0.115 0.000 1.018 90 K CA -0.079 56.212 56.287 0.007 0.000 0.923 90 K CB 0.952 33.431 32.500 -0.034 0.000 1.117 90 K HN 1.079 nan 8.250 nan 0.000 0.477 91 G N -0.709 107.964 108.800 -0.211 0.000 2.306 91 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.262 91 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.262 91 G C 0.079 174.802 174.900 -0.295 0.000 1.263 91 G CA -0.350 44.476 45.100 -0.456 0.000 1.088 91 G HN 0.403 nan 8.290 nan 0.000 0.489 92 I N 0.235 120.611 120.570 -0.324 0.000 5.682 92 I HA 0.438 4.608 4.170 -0.000 0.000 0.235 92 I C 2.355 178.568 176.117 0.160 0.000 0.788 92 I CA 0.165 61.435 61.300 -0.050 0.000 2.300 92 I CB -0.232 37.747 38.000 -0.036 0.000 1.429 92 I HN 0.760 nan 8.210 nan 0.000 0.494 93 G N 1.240 110.198 108.800 0.263 0.000 3.297 93 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.225 93 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.225 93 G C -0.687 174.386 174.900 0.288 0.000 1.171 93 G CA 0.351 45.588 45.100 0.229 0.000 1.652 93 G HN 0.145 nan 8.290 nan 0.000 0.564 94 Y N 0.156 120.444 120.300 -0.020 0.000 2.377 94 Y HA 0.687 5.237 4.550 -0.000 0.000 0.339 94 Y C 0.704 176.600 175.900 -0.007 0.000 1.011 94 Y CA -1.703 56.388 58.100 -0.015 0.000 1.093 94 Y CB 1.672 40.125 38.460 -0.012 0.000 1.201 94 Y HN 0.509 nan 8.280 nan 0.000 0.455 95 R N 0.666 121.220 120.500 0.089 0.000 3.231 95 R HA 0.789 5.129 4.340 -0.000 0.000 0.279 95 R C -2.172 174.138 176.300 0.017 0.000 0.990 95 R CA -1.009 55.124 56.100 0.055 0.000 0.879 95 R CB 0.353 30.680 30.300 0.044 0.000 1.289 95 R HN 0.697 nan 8.270 nan 0.000 0.529 96 A N 1.314 124.142 122.820 0.014 0.000 2.325 96 A HA 0.734 5.054 4.320 -0.000 0.000 0.333 96 A C -0.346 177.243 177.584 0.008 0.000 1.155 96 A CA -0.876 51.163 52.037 0.004 0.000 0.814 96 A CB 1.557 20.553 19.000 -0.007 0.000 1.206 96 A HN 0.725 nan 8.150 nan 0.000 0.482 97 R N 2.467 122.974 120.500 0.011 0.000 2.795 97 R HA 0.204 4.544 4.340 -0.000 0.000 0.320 97 R C -0.885 175.430 176.300 0.025 0.000 1.223 97 R CA -0.643 55.465 56.100 0.013 0.000 1.305 97 R CB -0.061 30.242 30.300 0.005 0.000 1.318 97 R HN 0.736 nan 8.270 nan 0.000 0.636 98 L N 2.068 123.314 121.223 0.039 0.000 3.152 98 L HA -0.148 4.192 4.340 -0.000 0.000 0.321 98 L C -1.018 175.879 176.870 0.045 0.000 0.979 98 L CA 1.166 56.044 54.840 0.063 0.000 0.936 98 L CB 0.167 42.268 42.059 0.070 0.000 1.465 98 L HN 0.078 nan 8.230 nan 0.000 0.505 99 V N 7.695 127.636 119.914 0.045 0.000 2.270 99 V HA 0.685 4.805 4.120 -0.000 0.000 0.263 99 V C 1.045 177.153 176.094 0.023 0.000 1.066 99 V CA 0.439 62.755 62.300 0.027 0.000 0.857 99 V CB -0.285 31.549 31.823 0.019 0.000 1.099 99 V HN 1.282 nan 8.190 nan 0.000 0.476 100 G N 5.338 114.148 108.800 0.017 0.000 2.498 100 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.245 100 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.245 100 G C 0.555 175.459 174.900 0.005 0.000 1.204 100 G CA 0.214 45.318 45.100 0.006 0.000 0.933 100 G HN 0.524 nan 8.290 nan 0.000 0.574 101 R N 0.935 121.425 120.500 -0.017 0.000 2.313 101 R HA 0.460 4.800 4.340 -0.000 0.000 0.199 101 R C 1.242 177.502 176.300 -0.068 0.000 0.958 101 R CA 0.746 56.818 56.100 -0.048 0.000 1.047 101 R CB -0.085 30.169 30.300 -0.076 0.000 0.955 101 R HN 0.820 nan 8.270 nan 0.000 0.481 102 A N 0.957 123.773 122.820 -0.006 0.000 2.295 102 A HA 0.443 4.763 4.320 -0.000 0.000 0.318 102 A C -0.999 176.679 177.584 0.157 0.000 1.134 102 A CA -0.585 51.477 52.037 0.043 0.000 0.827 102 A CB 0.909 19.927 19.000 0.031 0.000 1.136 102 A HN 0.126 nan 8.150 nan 0.000 0.493 103 L N 1.141 122.542 121.223 0.296 0.000 2.296 103 L HA 0.504 4.844 4.340 -0.000 0.000 0.286 103 L C -0.082 176.863 176.870 0.124 0.000 1.023 103 L CA -0.077 54.913 54.840 0.250 0.000 0.812 103 L CB 1.325 43.574 42.059 0.316 0.000 1.223 103 L HN 0.771 nan 8.230 nan 0.000 0.421 104 E N 6.487 126.727 120.200 0.068 0.000 2.171 104 E HA 0.525 4.875 4.350 -0.000 0.000 0.271 104 E C -1.877 174.732 176.600 0.013 0.000 0.916 104 E CA -0.656 55.764 56.400 0.034 0.000 0.774 104 E CB 1.447 31.157 29.700 0.018 0.000 1.128 104 E HN 0.748 nan 8.360 nan 0.000 0.403 105 L N 1.254 122.480 121.223 0.006 0.000 2.431 105 L HA 0.652 4.992 4.340 -0.000 0.000 0.266 105 L C -0.607 176.244 176.870 -0.032 0.000 0.978 105 L CA -0.901 53.932 54.840 -0.012 0.000 0.822 105 L CB 1.995 44.049 42.059 -0.008 0.000 1.310 105 L HN 0.432 nan 8.230 nan 0.000 0.409 106 T N 0.134 114.642 114.554 -0.076 0.000 2.772 106 T HA 0.621 4.971 4.350 -0.000 0.000 0.288 106 T C 0.004 174.494 174.700 -0.349 0.000 0.994 106 T CA -0.419 61.598 62.100 -0.138 0.000 0.951 106 T CB 1.289 70.094 68.868 -0.106 0.000 0.933 106 T HN 1.002 nan 8.240 nan 0.000 0.447 107 V N 0.186 119.799 119.914 -0.502 0.000 2.703 107 V HA 0.768 4.888 4.120 -0.000 0.000 0.290 107 V C 0.924 176.376 176.094 -1.071 0.000 1.035 107 V CA -0.051 61.537 62.300 -1.187 0.000 1.185 107 V CB -0.332 31.052 31.823 -0.731 0.000 1.178 107 V HN 1.425 nan 8.190 nan 0.000 0.562 108 G N 1.734 110.090 108.800 -0.740 0.000 4.165 108 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.211 108 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.211 108 G C -0.095 174.642 174.900 -0.273 0.000 1.469 108 G CA 0.114 44.948 45.100 -0.443 0.000 0.964 108 G HN 0.790 nan 8.290 nan 0.000 0.613 109 F N 3.096 123.006 119.950 -0.067 0.000 2.594 109 F HA 0.275 4.802 4.527 0.000 0.000 0.384 109 F C 1.883 177.688 175.800 0.009 0.000 1.060 109 F CA 0.542 58.533 58.000 -0.015 0.000 1.278 109 F CB 0.238 39.234 39.000 -0.007 0.000 0.977 109 F HN 0.442 nan 8.300 nan 0.000 0.576 110 S N 1.651 117.494 115.700 0.238 0.000 3.593 110 S HA 0.203 4.673 4.470 -0.000 0.000 0.224 110 S C -0.542 174.218 174.600 0.266 0.000 1.333 110 S CA -0.039 58.265 58.200 0.173 0.000 1.164 110 S CB -1.123 62.152 63.200 0.125 0.000 1.281 110 S HN 0.763 nan 8.310 nan 0.000 0.457 111 H N 0.323 119.441 119.070 0.081 0.000 3.130 111 H HA 0.236 4.792 4.556 -0.000 0.000 0.318 111 H C -2.861 172.504 175.328 0.062 0.000 1.411 111 H CA -0.716 55.363 56.048 0.052 0.000 1.677 111 H CB 0.777 30.559 29.762 0.033 0.000 2.441 111 H HN 0.166 nan 8.280 nan 0.000 0.409 112 P HA 0.092 nan 4.420 nan 0.000 0.270 112 P C -0.554 176.754 177.300 0.012 0.000 1.227 112 P CA -0.255 62.819 63.100 -0.042 0.000 0.788 112 P CB 1.023 32.664 31.700 -0.099 0.000 0.926 113 V N 1.501 121.436 119.914 0.036 0.000 2.483 113 V HA 0.313 4.433 4.120 -0.000 0.000 0.295 113 V C 0.459 176.577 176.094 0.039 0.000 1.035 113 V CA -0.677 61.654 62.300 0.052 0.000 0.896 113 V CB 1.651 33.520 31.823 0.076 0.000 0.986 113 V HN 0.467 nan 8.190 nan 0.000 0.447 114 V N 2.709 122.650 119.914 0.045 0.000 2.409 114 V HA 0.773 4.893 4.120 -0.000 0.000 0.291 114 V C -0.590 175.548 176.094 0.073 0.000 1.020 114 V CA -0.577 61.755 62.300 0.053 0.000 0.848 114 V CB 1.571 33.418 31.823 0.040 0.000 0.990 114 V HN 0.498 nan 8.190 nan 0.000 0.430 115 V N 4.606 124.589 119.914 0.116 0.000 2.380 115 V HA 0.361 4.481 4.120 -0.000 0.000 0.272 115 V C 0.184 176.408 176.094 0.217 0.000 1.011 115 V CA -0.302 62.096 62.300 0.164 0.000 0.826 115 V CB 1.141 33.081 31.823 0.193 0.000 1.040 115 V HN 1.057 nan 8.190 nan 0.000 0.441 116 E N 7.315 127.573 120.200 0.098 0.000 2.376 116 E HA 0.196 4.546 4.350 -0.000 0.000 0.266 116 E C -2.273 174.296 176.600 -0.053 0.000 1.009 116 E CA -1.116 55.289 56.400 0.008 0.000 0.902 116 E CB 1.582 31.277 29.700 -0.009 0.000 0.972 116 E HN 0.394 nan 8.360 nan 0.000 0.439 117 P HA 0.280 nan 4.420 nan 0.000 0.279 117 P C -2.573 174.602 177.300 -0.209 0.000 1.239 117 P CA -1.450 61.389 63.100 -0.435 0.000 0.789 117 P CB 0.798 31.847 31.700 -1.085 0.000 0.933 118 P HA 0.158 nan 4.420 nan 0.000 0.276 118 P C -0.126 177.133 177.300 -0.068 0.000 1.244 118 P CA -0.321 62.743 63.100 -0.059 0.000 0.801 118 P CB 0.722 32.414 31.700 -0.013 0.000 1.006 119 E N 0.514 120.687 120.200 -0.046 0.000 2.606 119 E HA 0.177 4.527 4.350 -0.000 0.000 0.248 119 E C 0.840 177.425 176.600 -0.025 0.000 1.005 119 E CA 0.960 57.338 56.400 -0.038 0.000 0.946 119 E CB -1.052 28.633 29.700 -0.025 0.000 0.928 119 E HN 0.791 nan 8.360 nan 0.000 0.494 120 G N 4.160 112.945 108.800 -0.025 0.000 2.159 120 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.170 120 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.170 120 G C -0.093 174.814 174.900 0.011 0.000 1.007 120 G CA -0.140 44.959 45.100 -0.002 0.000 0.672 120 G HN 0.514 nan 8.290 nan 0.000 0.507 121 I N 0.710 121.262 120.570 -0.029 0.000 2.656 121 I HA 0.526 4.696 4.170 -0.000 0.000 0.292 121 I C -0.471 175.561 176.117 -0.141 0.000 1.144 121 I CA -0.784 60.496 61.300 -0.033 0.000 1.038 121 I CB 2.578 40.563 38.000 -0.026 0.000 1.244 121 I HN 0.012 nan 8.210 nan 0.000 0.420 122 T N 4.737 119.256 114.554 -0.058 0.000 2.863 122 T HA 0.573 4.923 4.350 -0.000 0.000 0.285 122 T C -0.868 173.905 174.700 0.121 0.000 1.009 122 T CA -0.432 61.618 62.100 -0.083 0.000 0.989 122 T CB 1.291 70.143 68.868 -0.027 0.000 1.004 122 T HN 0.068 nan 8.240 nan 0.000 0.455 123 F N 2.554 122.494 119.950 -0.016 0.000 2.404 123 F HA 0.378 4.905 4.527 -0.000 0.000 0.354 123 F C 0.790 176.573 175.800 -0.029 0.000 1.122 123 F CA -1.671 56.318 58.000 -0.018 0.000 1.080 123 F CB 0.922 39.917 39.000 -0.007 0.000 1.131 123 F HN 0.370 nan 8.300 nan 0.000 0.471 124 E N 3.349 123.637 120.200 0.146 0.000 2.194 124 E HA 0.289 4.639 4.350 -0.000 0.000 0.284 124 E C -0.305 176.305 176.600 0.017 0.000 1.035 124 E CA -0.214 56.211 56.400 0.042 0.000 0.836 124 E CB 2.134 31.832 29.700 -0.004 0.000 1.070 124 E HN 0.282 nan 8.360 nan 0.000 0.401 125 V N 5.610 125.535 119.914 0.018 0.000 2.699 125 V HA 0.075 4.195 4.120 -0.000 0.000 0.311 125 V C -1.266 174.828 176.094 0.001 0.000 1.160 125 V CA -0.923 61.381 62.300 0.007 0.000 1.313 125 V CB 0.408 32.243 31.823 0.020 0.000 1.553 125 V HN 0.508 nan 8.190 nan 0.000 0.630 126 P HA -0.102 nan 4.420 nan 0.000 0.202 126 P C 0.571 177.869 177.300 -0.004 0.000 1.149 126 P CA 1.269 64.365 63.100 -0.007 0.000 0.931 126 P CB 0.414 32.107 31.700 -0.013 0.000 0.762 127 E N -0.574 119.623 120.200 -0.005 0.000 2.421 127 E HA 0.073 4.423 4.350 -0.000 0.000 0.253 127 E C -1.467 175.135 176.600 0.003 0.000 1.277 127 E CA -1.388 55.011 56.400 -0.001 0.000 0.968 127 E CB -0.365 29.334 29.700 -0.002 0.000 1.040 127 E HN 0.283 nan 8.360 nan 0.000 0.512 128 P HA -0.011 nan 4.420 nan 0.000 0.239 128 P C 0.916 178.229 177.300 0.021 0.000 1.188 128 P CA 1.032 64.139 63.100 0.013 0.000 0.794 128 P CB 0.324 32.033 31.700 0.015 0.000 0.937 129 T N -4.081 110.484 114.554 0.019 0.000 3.014 129 T HA 0.236 4.586 4.350 -0.000 0.000 0.250 129 T C 1.084 175.797 174.700 0.022 0.000 1.060 129 T CA -0.132 61.986 62.100 0.029 0.000 1.040 129 T CB 0.103 68.984 68.868 0.021 0.000 0.971 129 T HN -0.044 nan 8.240 nan 0.000 0.497 130 R N 0.454 120.958 120.500 0.007 0.000 2.604 130 R HA 0.763 5.103 4.340 -0.000 0.000 0.287 130 R C -1.620 174.669 176.300 -0.019 0.000 0.970 130 R CA -0.732 55.366 56.100 -0.003 0.000 0.946 130 R CB 2.365 32.661 30.300 -0.007 0.000 1.127 130 R HN 0.073 nan 8.270 nan 0.000 0.473 131 V N 3.343 123.235 119.914 -0.037 0.000 2.697 131 V HA 0.279 4.399 4.120 -0.000 0.000 0.296 131 V C -0.821 175.219 176.094 -0.090 0.000 1.140 131 V CA -0.899 61.359 62.300 -0.070 0.000 0.921 131 V CB 1.948 33.704 31.823 -0.111 0.000 1.036 131 V HN 0.810 nan 8.190 nan 0.000 0.438 132 R N 3.616 124.074 120.500 -0.070 0.000 2.732 132 R HA 0.941 5.281 4.340 -0.000 0.000 0.278 132 R C -1.425 174.859 176.300 -0.027 0.000 0.976 132 R CA -0.821 55.242 56.100 -0.061 0.000 0.963 132 R CB 2.163 32.438 30.300 -0.043 0.000 1.150 132 R HN 0.302 nan 8.270 nan 0.000 0.478 133 V N 1.372 121.286 119.914 0.000 0.000 2.547 133 V HA 0.365 4.485 4.120 -0.000 0.000 0.299 133 V C -0.361 175.807 176.094 0.124 0.000 1.040 133 V CA -0.728 61.638 62.300 0.111 0.000 0.913 133 V CB 2.007 33.909 31.823 0.131 0.000 0.992 133 V HN 0.883 nan 8.190 nan 0.000 0.449 134 S N 2.541 118.333 115.700 0.153 0.000 2.456 134 S HA 0.833 5.303 4.470 -0.000 0.000 0.316 134 S C 0.196 174.962 174.600 0.277 0.000 1.089 134 S CA -0.456 57.848 58.200 0.174 0.000 1.101 134 S CB 1.475 64.641 63.200 -0.055 0.000 0.995 134 S HN 1.168 nan 8.310 nan 0.000 0.468 135 G N 1.018 110.037 108.800 0.365 0.000 2.718 135 G HA2 0.561 4.521 3.960 -0.000 0.000 0.295 135 G HA3 0.561 4.521 3.960 -0.000 0.000 0.295 135 G C -0.234 174.694 174.900 0.047 0.000 1.421 135 G CA -0.719 44.490 45.100 0.182 0.000 0.902 135 G HN 0.517 nan 8.290 nan 0.000 0.501 136 I N 0.301 120.864 120.570 -0.012 0.000 3.419 136 I HA 0.105 4.275 4.170 -0.000 0.000 0.286 136 I C 1.546 177.617 176.117 -0.077 0.000 1.268 136 I CA 0.369 61.607 61.300 -0.103 0.000 1.414 136 I CB -0.024 37.937 38.000 -0.065 0.000 1.074 136 I HN 0.507 nan 8.210 nan 0.000 0.457 137 D N 0.317 120.698 120.400 -0.031 0.000 2.567 137 D HA 0.107 4.747 4.640 -0.000 0.000 0.272 137 D C 1.498 177.789 176.300 -0.015 0.000 1.208 137 D CA 0.424 54.412 54.000 -0.020 0.000 1.046 137 D CB 0.933 41.733 40.800 -0.001 0.000 0.949 137 D HN 0.009 nan 8.370 nan 0.000 0.264 138 K N -1.635 118.767 120.400 0.004 0.000 2.619 138 K HA -0.132 4.188 4.320 -0.000 0.000 0.218 138 K C 1.374 177.986 176.600 0.021 0.000 2.664 138 K CA 0.207 56.501 56.287 0.011 0.000 1.426 138 K CB -0.903 31.598 32.500 0.001 0.000 2.917 138 K HN -0.007 nan 8.250 nan 0.000 0.403 139 Q N 2.150 121.960 119.800 0.017 0.000 2.308 139 Q HA -0.072 4.268 4.340 -0.000 0.000 0.209 139 Q C 1.173 177.191 176.000 0.029 0.000 0.985 139 Q CA 1.941 57.757 55.803 0.022 0.000 0.881 139 Q CB 0.110 28.857 28.738 0.014 0.000 0.917 139 Q HN 0.343 nan 8.270 nan 0.000 0.443 140 K N -1.254 119.164 120.400 0.029 0.000 1.995 140 K HA -0.014 4.306 4.320 -0.000 0.000 0.207 140 K C 1.987 178.621 176.600 0.056 0.000 1.041 140 K CA 1.311 57.622 56.287 0.040 0.000 0.942 140 K CB -0.132 32.390 32.500 0.036 0.000 0.731 140 K HN 0.046 nan 8.250 nan 0.000 0.439 141 V N 1.026 120.974 119.914 0.057 0.000 2.237 141 V HA -0.183 3.937 4.120 -0.000 0.000 0.245 141 V C 2.398 178.521 176.094 0.047 0.000 1.046 141 V CA 2.225 64.564 62.300 0.064 0.000 1.007 141 V CB -1.250 30.611 31.823 0.062 0.000 0.638 141 V HN 0.569 nan 8.190 nan 0.000 0.445 142 G N -0.994 107.830 108.800 0.041 0.000 2.550 142 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.222 142 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.222 142 G C 1.538 176.482 174.900 0.073 0.000 1.113 142 G CA 1.118 46.249 45.100 0.051 0.000 0.748 142 G HN 0.498 nan 8.290 nan 0.000 0.585 143 Q N -0.286 119.554 119.800 0.066 0.000 1.961 143 Q HA -0.006 4.334 4.340 -0.000 0.000 0.197 143 Q C 3.068 179.115 176.000 0.080 0.000 0.977 143 Q CA 1.282 57.127 55.803 0.070 0.000 0.830 143 Q CB -0.734 28.038 28.738 0.058 0.000 0.896 143 Q HN 0.359 nan 8.270 nan 0.000 0.437 144 V N 1.842 121.806 119.914 0.084 0.000 2.527 144 V HA -0.315 3.805 4.120 -0.000 0.000 0.255 144 V C 2.379 178.518 176.094 0.074 0.000 1.081 144 V CA 1.762 64.126 62.300 0.105 0.000 1.092 144 V CB -1.327 30.593 31.823 0.162 0.000 0.673 144 V HN 0.339 nan 8.190 nan 0.000 0.470 145 A N 0.404 123.251 122.820 0.045 0.000 1.834 145 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 145 A C 2.496 180.130 177.584 0.082 0.000 1.203 145 A CA 2.450 54.475 52.037 -0.021 0.000 0.621 145 A CB -1.136 17.794 19.000 -0.117 0.000 0.841 145 A HN 0.588 nan 8.150 nan 0.000 0.446 146 A N 0.121 123.056 122.820 0.192 0.000 1.851 146 A HA -0.273 4.047 4.320 -0.000 0.000 0.216 146 A C 1.848 179.508 177.584 0.128 0.000 1.195 146 A CA 1.945 54.126 52.037 0.240 0.000 0.622 146 A CB -1.294 17.819 19.000 0.189 0.000 0.831 146 A HN 0.744 nan 8.150 nan 0.000 0.444 147 N N -0.281 118.476 118.700 0.094 0.000 2.111 147 N HA -0.228 4.512 4.740 -0.000 0.000 0.197 147 N C 1.551 177.099 175.510 0.063 0.000 1.011 147 N CA 1.648 54.741 53.050 0.072 0.000 0.880 147 N CB -0.343 38.189 38.487 0.076 0.000 1.031 147 N HN 0.415 nan 8.380 nan 0.000 0.444 148 I N 0.938 121.539 120.570 0.052 0.000 2.193 148 I HA -0.170 4.000 4.170 -0.000 0.000 0.240 148 I C 2.481 178.626 176.117 0.047 0.000 1.084 148 I CA 1.026 62.337 61.300 0.018 0.000 1.365 148 I CB -1.073 36.887 38.000 -0.067 0.000 1.064 148 I HN 0.169 nan 8.210 nan 0.000 0.410 149 R N 1.381 121.933 120.500 0.088 0.000 2.170 149 R HA -0.190 4.150 4.340 -0.000 0.000 0.242 149 R C 2.248 178.583 176.300 0.059 0.000 1.145 149 R CA 1.619 57.784 56.100 0.108 0.000 0.984 149 R CB -0.124 30.315 30.300 0.232 0.000 0.869 149 R HN 0.338 nan 8.270 nan 0.000 0.455 150 A N 1.521 124.375 122.820 0.057 0.000 1.908 150 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 150 A C 2.006 179.625 177.584 0.059 0.000 1.181 150 A CA 1.444 53.505 52.037 0.040 0.000 0.627 150 A CB -0.456 18.567 19.000 0.038 0.000 0.818 150 A HN 0.325 nan 8.150 nan 0.000 0.445 151 I N -1.297 119.318 120.570 0.076 0.000 2.147 151 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 151 I C 1.550 177.787 176.117 0.200 0.000 1.059 151 I CA 1.714 63.089 61.300 0.126 0.000 1.320 151 I CB -0.923 37.150 38.000 0.122 0.000 1.021 151 I HN 0.261 nan 8.210 nan 0.000 0.415 152 R N 0.560 121.135 120.500 0.126 0.000 2.674 152 R HA 0.214 4.554 4.340 -0.000 0.000 0.270 152 R C -0.120 176.186 176.300 0.010 0.000 1.492 152 R CA -0.466 55.694 56.100 0.100 0.000 1.624 152 R CB 0.245 30.602 30.300 0.096 0.000 1.307 152 R HN 0.090 nan 8.270 nan 0.000 0.683 153 K N 1.919 122.312 120.400 -0.011 0.000 2.600 153 K HA -0.067 4.253 4.320 -0.000 0.000 0.280 153 K C -1.591 174.901 176.600 -0.180 0.000 0.971 153 K CA -0.352 55.877 56.287 -0.097 0.000 1.053 153 K CB 0.558 33.017 32.500 -0.069 0.000 0.856 153 K HN 0.108 nan 8.250 nan 0.000 0.495 154 P HA -0.091 nan 4.420 nan 0.000 0.231 154 P C -0.050 177.101 177.300 -0.248 0.000 1.257 154 P CA 0.576 63.324 63.100 -0.587 0.000 0.656 154 P CB -0.231 30.757 31.700 -1.186 0.000 0.993 155 S N -1.130 114.465 115.700 -0.175 0.000 2.677 155 S HA -0.291 4.179 4.470 -0.000 0.000 0.315 155 S C 1.131 175.681 174.600 -0.084 0.000 1.329 155 S CA 1.121 59.271 58.200 -0.083 0.000 1.152 155 S CB -2.464 60.660 63.200 -0.126 0.000 1.334 155 S HN 0.860 nan 8.310 nan 0.000 0.774 156 A N 0.293 123.101 122.820 -0.020 0.000 3.132 156 A HA 0.248 4.568 4.320 -0.000 0.000 0.288 156 A C 0.784 178.416 177.584 0.080 0.000 1.959 156 A CA 0.576 52.643 52.037 0.051 0.000 1.374 156 A CB -1.436 17.641 19.000 0.129 0.000 0.918 156 A HN 0.631 nan 8.150 nan 0.000 0.594 157 Y N -0.833 119.390 120.300 -0.129 0.000 4.808 157 Y HA -0.422 4.128 4.550 -0.000 0.000 0.212 157 Y C 1.483 177.159 175.900 -0.373 0.000 1.003 157 Y CA 2.649 60.560 58.100 -0.315 0.000 1.871 157 Y CB -1.817 36.353 38.460 -0.483 0.000 1.610 157 Y HN 1.011 nan 8.280 nan 0.000 0.556 158 H N -5.882 113.261 119.070 0.122 0.000 3.912 158 H HA 0.280 4.836 4.556 -0.000 0.000 0.113 158 H C 1.118 176.493 175.328 0.078 0.000 1.260 158 H CA 0.224 56.324 56.048 0.086 0.000 1.104 158 H CB 0.316 30.121 29.762 0.071 0.000 0.915 158 H HN 0.083 nan 8.280 nan 0.000 0.186 159 E N 1.519 121.880 120.200 0.268 0.000 4.156 159 E HA 0.293 4.643 4.350 -0.000 0.000 0.223 159 E C -0.934 175.775 176.600 0.182 0.000 1.107 159 E CA -0.258 56.243 56.400 0.168 0.000 0.903 159 E CB 0.566 30.263 29.700 -0.004 0.000 2.687 159 E HN 0.268 nan 8.360 nan 0.000 0.517 160 K N 0.477 120.870 120.400 -0.011 0.000 3.602 160 K HA 0.027 4.347 4.320 -0.000 0.000 0.460 160 K C -0.075 176.529 176.600 0.006 0.000 1.237 160 K CA 1.149 57.340 56.287 -0.162 0.000 0.976 160 K CB -1.345 30.964 32.500 -0.317 0.000 1.709 160 K HN 0.666 nan 8.250 nan 0.000 0.311 161 G N 1.914 110.753 108.800 0.065 0.000 2.337 161 G HA2 0.232 4.192 3.960 -0.000 0.000 0.310 161 G HA3 0.232 4.192 3.960 -0.000 0.000 0.310 161 G C -0.720 174.220 174.900 0.066 0.000 1.534 161 G CA -0.746 44.359 45.100 0.009 0.000 0.982 161 G HN 0.719 nan 8.290 nan 0.000 0.672 162 I N 0.123 120.699 120.570 0.010 0.000 2.241 162 I HA 0.548 4.718 4.170 -0.000 0.000 0.294 162 I C -0.198 175.972 176.117 0.088 0.000 1.145 162 I CA -0.859 60.506 61.300 0.108 0.000 1.261 162 I CB -0.456 37.602 38.000 0.097 0.000 1.475 162 I HN 0.341 nan 8.210 nan 0.000 0.533 163 Y N 4.186 124.544 120.300 0.096 0.000 2.262 163 Y HA 0.230 4.780 4.550 0.000 0.000 0.368 163 Y C 0.776 176.838 175.900 0.271 0.000 1.352 163 Y CA -0.019 58.154 58.100 0.122 0.000 1.760 163 Y CB -0.074 38.427 38.460 0.069 0.000 1.627 163 Y HN 0.329 nan 8.280 nan 0.000 0.606 164 Y N -1.242 119.174 120.300 0.193 0.000 2.435 164 Y HA 0.451 5.001 4.550 -0.000 0.000 0.251 164 Y C 1.414 177.359 175.900 0.075 0.000 1.077 164 Y CA 0.547 58.705 58.100 0.097 0.000 1.243 164 Y CB -0.523 37.979 38.460 0.069 0.000 1.107 164 Y HN 0.491 nan 8.280 nan 0.000 0.496 165 A N -1.281 121.704 122.820 0.276 0.000 2.577 165 A HA 0.396 4.716 4.320 -0.000 0.000 0.195 165 A C 1.027 178.680 177.584 0.115 0.000 1.407 165 A CA 0.410 52.526 52.037 0.133 0.000 1.056 165 A CB -1.057 17.998 19.000 0.091 0.000 1.165 165 A HN 0.423 nan 8.150 nan 0.000 0.472 166 G N 0.018 108.913 108.800 0.158 0.000 2.525 166 G HA2 0.462 4.422 3.960 -0.000 0.000 0.276 166 G HA3 0.462 4.422 3.960 -0.000 0.000 0.276 166 G C -0.135 174.807 174.900 0.070 0.000 1.388 166 G CA -0.208 44.951 45.100 0.099 0.000 1.050 166 G HN 0.377 nan 8.290 nan 0.000 0.520 167 E N 0.099 120.329 120.200 0.050 0.000 2.222 167 E HA 0.344 4.694 4.350 -0.000 0.000 0.267 167 E C -2.169 174.466 176.600 0.058 0.000 0.963 167 E CA -1.416 55.001 56.400 0.029 0.000 0.837 167 E CB 1.698 31.405 29.700 0.012 0.000 1.183 167 E HN 0.334 nan 8.360 nan 0.000 0.403 168 P HA 0.127 nan 4.420 nan 0.000 0.293 168 P C 0.079 177.409 177.300 0.051 0.000 1.313 168 P CA -0.266 62.887 63.100 0.089 0.000 0.787 168 P CB 1.187 32.892 31.700 0.008 0.000 0.910 169 V N 4.758 124.700 119.914 0.046 0.000 4.131 169 V HA 0.019 4.139 4.120 -0.000 0.000 0.266 169 V C 1.469 177.572 176.094 0.016 0.000 0.870 169 V CA 0.866 63.173 62.300 0.013 0.000 0.868 169 V CB 0.184 31.997 31.823 -0.016 0.000 1.173 169 V HN 0.816 nan 8.190 nan 0.000 0.404 170 R N -1.627 118.869 120.500 -0.007 0.000 3.114 170 R HA 0.481 4.821 4.340 -0.000 0.000 0.091 170 R C -0.994 175.293 176.300 -0.023 0.000 0.551 170 R CA -0.111 55.993 56.100 0.006 0.000 0.367 170 R CB -0.036 30.278 30.300 0.023 0.000 0.351 170 R HN 0.579 nan 8.270 nan 0.000 0.322 171 L N 2.826 124.056 121.223 0.011 0.000 1.797 171 L HA -0.098 4.242 4.340 -0.000 0.000 0.591 171 L C -1.351 175.611 176.870 0.154 0.000 0.999 171 L CA -0.525 54.339 54.840 0.039 0.000 1.261 171 L CB 0.196 42.207 42.059 -0.080 0.000 2.063 171 L HN 0.345 nan 8.230 nan 0.000 1.047 172 K N 6.045 126.514 120.400 0.115 0.000 2.578 172 K HA 0.017 4.337 4.320 -0.000 0.000 0.279 172 K C -1.840 174.827 176.600 0.112 0.000 0.983 172 K CA -0.187 56.157 56.287 0.094 0.000 1.078 172 K CB 0.103 32.633 32.500 0.051 0.000 0.852 172 K HN 0.477 nan 8.250 nan 0.000 0.490 173 P HA 0.008 nan 4.420 nan 0.000 0.194 173 P C 1.111 178.291 177.300 -0.199 0.000 1.163 173 P CA 0.449 63.431 63.100 -0.196 0.000 0.865 173 P CB -0.033 31.583 31.700 -0.139 0.000 0.713 174 G N 0.296 109.029 108.800 -0.112 0.000 2.621 174 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.215 174 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.215 174 G C 0.830 175.689 174.900 -0.068 0.000 1.127 174 G CA 0.256 45.305 45.100 -0.084 0.000 0.747 174 G HN 0.329 nan 8.290 nan 0.000 0.561 175 K N -0.017 120.346 120.400 -0.062 0.000 2.284 175 K HA 0.490 4.810 4.320 -0.000 0.000 0.287 175 K C 0.744 177.318 176.600 -0.043 0.000 1.081 175 K CA 0.305 56.571 56.287 -0.035 0.000 0.910 175 K CB 0.389 32.883 32.500 -0.009 0.000 1.088 175 K HN 0.201 nan 8.250 nan 0.000 0.478 176 A N 3.340 126.138 122.820 -0.036 0.000 1.741 176 A HA -0.035 4.285 4.320 -0.000 0.000 0.200 176 A C 0.969 178.528 177.584 -0.042 0.000 1.181 176 A CA 0.548 52.566 52.037 -0.032 0.000 1.153 176 A CB -2.219 16.763 19.000 -0.029 0.000 1.397 176 A HN 1.315 nan 8.150 nan 0.000 0.691 177 G N -0.890 107.870 108.800 -0.067 0.000 2.134 177 G HA2 0.554 4.514 3.960 -0.000 0.000 0.225 177 G HA3 0.554 4.514 3.960 -0.000 0.000 0.225 177 G C 0.188 175.042 174.900 -0.076 0.000 1.944 177 G CA 1.784 46.845 45.100 -0.065 0.000 1.512 177 G HN 2.999 nan 8.290 nan 0.000 0.493 178 A N 0.000 122.790 122.820 -0.050 0.000 2.254 178 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 178 A CA 0.000 nan 52.037 nan 0.000 0.836 178 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 178 A HN 0.000 nan 8.150 nan 0.000 0.486